Gaussian 16 GINC-ESTREMERA APULGAR Optimization thifensulfuron_methyl CONF32 gas EM64L-G16RevC.01 1-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 100 100 644 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C12H13N5O6S2)] C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 374.2882999999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6315,-1.6494,-.178;-3.7756,2.0359,.2478;-2.1806,-2.7481,.5738;-1.4436,-1.7385,-1.6055;-1.8563,2.7613,-1.6791;-.7323,-.9708,2.5923;-.4391,1.0423,-1.4666;3.5102,-.6034,-2.0676;-.1233,-1.262,.4165;1.4136,-.5699,2.021;3.6007,.0287,1.8375;2.406,-.6216,-.0812;4.662,.0143,-.265;-2.6269,-.2344,.2148;-2.5185,1.023,-.326;-3.7208,-.37,1.0973;-4.4267,.7897,1.2048;.1037,-.9477,1.7279;-1.4859,1.5729,-1.2154;2.5058,-.3867,1.2209;4.6521,.2115,1.0434;3.5129,-.4024,-.7746;5.9225,.6518,1.687;-.9327,3.443,-2.5196;2.3085,-1.0421,-2.6944;-3.9577,-1.2809,1.6231;.6164,-1.0761,-.2662;-5.3006,.9647,1.8122;6.594,1.0922,.9554;5.7242,1.3568,2.4914;6.4224,-.2119,2.1298;-1.4094,4.3816,-2.7848;.0056,3.6431,-2.0025;-.7228,2.872,-3.4236;2.5501,-1.1368,-3.749;1.5001,-.3229,-2.5682;1.9855,-2.0114,-2.313;1.5674,-.357,2.996; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3369073/Gau-902.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3369073/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization thifensulfuron_methyl CONF32 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 32 32 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 -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 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4402 1.4425 1.6667 1.7741 1.7133 1.7008 1.3284 1.4227 1.2027 1.2001 1.3086 1.4246 1.3675 1.0237 1.3945 1.3663 1.0097 1.3234 1.3302 1.3269 1.3244 1.3232 1.3243 1.3731 1.412 1.4696 1.3619 1.0782 1.0786 1.4906 1.0863 1.0879 1.0917 1.0856 1.0899 1.0896 1.0861 1.0893 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.2706 109.6388 106.1976 104.4484 109.9699 104.0859 92.0742 116.9894 118.9313 123.0715 117.2692 118.5485 131.6184 113.7716 114.5521 114.7667 114.9323 114.8909 126.7871 119.7731 113.2807 110.5803 119.8065 129.5308 111.6654 123.7884 124.5449 112.398 120.5407 127.0603 124.7089 120.4699 114.8187 124.4522 110.4899 125.0362 115.5038 119.3937 125.1016 125.1497 117.1601 117.6823 119.3522 115.4902 125.1576 110.8444 110.8203 109.37 110.3551 108.1048 107.2334 105.8752 111.5098 111.3542 109.583 109.5689 108.8988 105.4506 111.8228 111.6964 109.5803 109.1442 109.0581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -55.644 136.5985 172.9733 5.2159 57.6158 -110.1417 -176.18 -1.0901 -43.2839 131.806 68.1162 -116.7939 0.3328 -176.6741 -0.1917 179.4672 -0.5795 177.7947 -179.6519 -60.5326 61.3305 0.5594 -179.4889 -179.9928 60.9809 -61.5581 3.273 -176.148 170.8825 -8.5385 -175.4655 3.9823 1.5628 -178.9894 177.5685 -2.125 0.5584 -179.1351 -179.535 0.1385 0.2015 -178.7502 179.3248 -0.337 -179.8245 0.2288 -0.2945 178.6523 -179.8858 0.0628 174.9662 -8.4016 -0.3948 176.2375 -175.4627 4.9329 0.2577 -179.3467 -13.4298 164.9329 170.204 -11.4333 0.0014 -179.6305 179.6023 -0.0296 -160.5199 -37.6326 80.3804 20.448 143.3353 -98.6517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 669 A 644 A 1032 669 2719.9706256996 38 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= 644 RedAO= T EigKep= 1.12D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.57D-07 NBFU= 643 Berny optimization. local minimum Step number 17 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00583 0.00889 0.01062 0.01226 0.01369 0.01394 0.01460 0.01746 0.01795 0.01849 0.01942 0.02047 0.02180 0.02359 0.02389 0.02483 0.02536 0.02638 0.02668 0.02693 0.02882 0.03516 0.04431 0.05435 0.07051 0.07333 0.07673 0.09470 0.10259 0.10326 0.10744 0.10784 0.10855 0.12303 0.13497 0.14453 0.15037 0.15934 0.15981 0.15997 0.16000 0.16001 0.16006 0.16014 0.16038 0.16043 0.16108 0.16185 0.19528 0.22034 0.22553 0.23359 0.24162 0.24445 0.24812 0.24954 0.24996 0.24996 0.24999 0.25027 0.25112 0.25217 0.26109 0.26527 0.27567 0.28655 0.31181 0.33572 0.33845 0.34459 0.34619 0.34772 0.34820 0.34851 0.35062 0.35238 0.35267 0.35320 0.36100 0.36212 0.36236 0.36935 0.38783 0.39553 0.41869 0.42268 0.42766 0.44715 0.46025 0.47305 0.50042 0.50662 0.51352 0.55131 0.57364 0.58623 0.59853 0.60598 0.60791 0.62172 0.62946 0.68579 0.88557 0.98573 1.00516 1.04065 1.07631 -6.45536243e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.74301 2.75121 3.19635 3.40123 3.28976 3.25507 2.54477 2.72589 2.28802 2.28703 2.49908 2.73630 2.61046 1.94328 2.65903 2.60809 1.91176 2.52172 2.53802 2.52412 2.52059 2.52323 2.52525 2.61159 2.67866 2.78328 2.58369 2.04004 2.04066 2.83150 2.05785 2.06111 2.06935 2.05449 2.06181 2.06128 2.05471 2.05907 2.06209 2.11311 1.91446 1.85189 1.81061 1.92626 1.82892 1.60125 2.02243 2.06387 2.15000 1.99699 2.02522 2.29230 1.97475 2.00396 1.99877 2.00487 2.00279 2.21802 2.07565 1.98828 1.92074 2.10571 2.25583 1.95161 2.14462 2.18686 1.96288 2.09294 2.22732 2.18634 2.09836 1.99849 2.15676 1.94381 2.18239 2.02043 2.07516 2.18755 2.18535 2.04344 2.05433 2.07918 2.01824 2.18576 1.92930 1.92802 1.90104 1.93483 1.89293 1.87630 1.83836 1.92506 1.92349 1.93412 1.93347 1.90865 1.82601 1.93294 1.92784 1.93460 1.92278 1.91813 -1.14696 2.50420 2.85544 0.22341 0.83449 -1.79754 3.12172 -0.07686 -0.84263 2.24198 1.09649 -2.10209 0.00460 -3.09544 -0.00242 3.12923 -0.01265 3.10703 -3.13015 -1.04234 1.06682 0.01621 -3.12645 3.12936 1.04408 -1.08510 0.26787 -2.87290 2.89240 -0.24837 -2.93495 0.20586 0.02772 -3.11465 2.97693 -0.15416 0.01662 -3.11446 -3.11461 0.01571 0.02520 -3.10373 3.08146 -0.04853 -3.09680 0.04597 -0.02738 3.10148 3.13175 -0.01098 3.08129 -0.10646 -0.00574 3.08969 -3.08782 0.06770 0.00405 -3.12361 -0.20466 2.91464 2.98735 -0.17654 -0.00039 -3.13111 3.12687 -0.00385 -2.80060 -0.65260 1.40445 0.35267 2.50067 -1.72545 -0.00004 -0.00004 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 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 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-0.00023 0.00004 0.00000 -0.00010 -0.00011 -0.00025 -0.00026 -0.00014 0.00002 -0.00009 0.00006 -0.00004 -0.00005 -0.00005 -0.00009 -0.00011 -0.00010 2.74296 2.75116 3.19633 3.40116 3.28979 3.25505 2.54473 2.72588 2.28804 2.28704 2.49905 2.73632 2.61052 1.94333 2.65905 2.60811 1.91177 2.52173 2.53804 2.52415 2.52061 2.52324 2.52529 2.61162 2.67870 2.78339 2.58372 2.04005 2.04067 2.83150 2.05786 2.06112 2.06936 2.05450 2.06182 2.06128 2.05472 2.05906 2.06210 2.11312 1.91448 1.85192 1.81061 1.92626 1.82884 1.60126 2.02245 2.06392 2.15010 1.99714 2.02513 2.29231 1.97475 2.00398 1.99877 2.00490 2.00280 2.21800 2.07569 1.98826 1.92074 2.10567 2.25588 1.95162 2.14461 2.18687 1.96288 2.09295 2.22730 2.18638 2.09836 1.99844 2.15678 1.94382 2.18236 2.02045 2.07515 2.18753 2.18537 2.04343 2.05433 2.07921 2.01825 2.18573 1.92930 1.92803 1.90107 1.93481 1.89293 1.87629 1.83838 1.92505 1.92349 1.93411 1.93346 1.90866 1.82600 1.93297 1.92778 1.93460 1.92276 1.91817 -1.14652 2.50431 2.85585 0.22350 0.83493 -1.79742 3.12151 -0.07680 -0.84279 2.24208 1.09629 -2.10203 0.00448 -3.09569 -0.00227 3.12924 -0.01265 3.10702 -3.13017 -1.04237 1.06680 0.01606 -3.12664 3.12920 1.04391 -1.08531 0.26749 -2.87323 2.89242 -0.24831 -2.93508 0.20569 0.02784 -3.11457 2.97726 -0.15374 0.01670 -3.11431 -3.11454 0.01569 0.02506 -3.10393 3.08158 -0.04832 -3.09714 0.04568 -0.02731 3.10161 3.13195 -0.01083 3.08161 -0.10600 -0.00567 3.08989 -3.08800 0.06748 0.00409 -3.12361 -0.20475 2.91453 2.98710 -0.17680 -0.00053 -3.13109 3.12677 -0.00379 -2.80064 -0.65266 1.40440 0.35258 2.50057 -1.72556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.001639 0.000468 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.061067e-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 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4515 1.4559 1.6914 1.7999 1.7409 1.7225 1.3466 1.4425 1.2108 1.2102 1.3225 1.448 1.3814 1.0283 1.4071 1.3801 1.0117 1.3344 1.3431 1.3357 1.3338 1.3352 1.3363 1.382 1.4175 1.4728 1.3672 1.0795 1.0799 1.4984 1.089 1.0907 1.0951 1.0872 1.0911 1.0908 1.0873 1.0896 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.0721 109.6906 106.1053 103.7402 110.3663 104.7894 91.7448 115.8769 118.2511 123.1861 114.419 116.0364 131.3389 113.1448 114.8186 114.5213 114.8704 114.7516 127.083 118.926 113.9199 110.0503 120.6485 129.2495 111.8193 122.8774 125.298 112.4647 119.9165 127.616 125.2678 120.2271 114.5051 123.5732 111.3723 125.0415 115.7619 118.8978 125.3372 125.2116 117.0803 117.7044 119.1284 115.6366 125.235 110.5405 110.4674 108.9218 110.8573 108.4572 107.5039 105.3304 110.2977 110.208 110.8167 110.7799 109.3575 104.6224 110.7491 110.4569 110.8445 110.1669 109.9005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 -65.7159 143.4798 163.6048 12.8006 47.8128 -102.9914 178.8613 -4.4037 -48.2789 128.4561 62.8243 -120.4407 0.2636 -177.3558 -0.1388 179.2917 -0.7247 178.0198 -179.3441 -59.7216 61.1242 0.9287 -179.1324 179.2993 59.8212 -62.1719 15.3476 -164.605 165.7223 -14.2304 -168.1603 11.795 1.5885 -178.4563 170.5655 -8.8324 0.9523 -178.4456 -178.454 0.8999 1.4439 -177.8307 176.5547 -2.7806 -177.4336 2.6338 -1.5688 177.7016 179.436 -0.6292 176.545 -6.0999 -0.3289 177.0261 -176.9189 3.8791 0.2321 -178.9699 -11.7259 166.9965 171.1624 -10.1153 -0.0224 -179.3993 179.1564 -0.2205 -160.4627 -37.3914 80.4692 20.2068 143.2781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442748179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6315,-1.6493,-.178;-3.7756,2.0359,.2478;-2.1806,-2.7481,.5738;-1.4436,-1.7385,-1.6055;-1.8563,2.7613,-1.6791;-.7323,-.9708,2.5923;-.4391,1.0423,-1.4666;3.5102,-.6034,-2.0676;-.1233,-1.262,.4165;1.4136,-.5699,2.021;3.6007,.0287,1.8375;2.406,-.6216,-.0812;4.662,.0144,-.265;-2.6269,-.2344,.2148;-2.5185,1.023,-.326;-3.7208,-.37,1.0973;-4.4267,.7897,1.2048;.1037,-.9477,1.7279;-1.4859,1.5729,-1.2154;2.5058,-.3867,1.2209;4.6521,.2115,1.0434;3.5129,-.4024,-.7746;5.9225,.6518,1.687;-.9327,3.443,-2.5196;2.3085,-1.0421,-2.6944;-3.9577,-1.2809,1.6231;.6164,-1.0761,-.2662;-5.3006,.9647,1.8122;6.594,1.0922,.9554;5.7242,1.3568,2.4914;6.4224,-.2119,2.1298;-1.4094,4.3816,-2.7848;.0056,3.6431,-2.0025;-.7228,2.872,-3.4236;2.5501,-1.1368,-3.749;1.5001,-.3229,-2.5682;1.9855,-2.0114,-2.313;1.5674,-.357,2.996; 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0.3025718 0.1378030 0.1265819 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 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= 644 RedAO= T EigKep= 1.00D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.83D-07 NBFU= 643 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= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 1 2.01190905e-01 1.55725420e+00 -1.40365986e+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 16 16 8 8 8 8 8 8 7 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 -0.003870248 0.004093801 0.001299338 -0.006261809 0.015222607 -0.000710918 -0.005100538 -0.012013122 0.006688255 0.003040373 -0.002266073 -0.014911333 -0.007906211 0.011170218 -0.002864743 -0.010374812 0.000679948 0.012640809 0.015764854 -0.006476175 -0.004239905 0.006914033 0.000417299 -0.010573922 0.005707541 -0.002580929 -0.004408490 -0.000276022 0.000750954 0.005971052 0.000873005 0.002273735 0.012241558 -0.009903097 -0.003781859 -0.005472854 0.010199340 0.001930035 -0.007036135 -0.002808087 -0.002101819 0.002074984 0.007183702 0.000695319 -0.005050651 -0.001629565 -0.005672853 0.003003446 -0.007437368 -0.002576975 0.006644270 0.004246285 0.000167534 -0.003155566 -0.006393068 -0.007453831 0.007775719 -0.000877002 -0.000499819 0.000615993 0.007912499 0.002929015 0.004096442 -0.000065650 0.000390093 0.002285541 0.004019696 0.002055682 0.001697384 0.006316558 0.007221940 -0.007277684 -0.010233669 -0.003713373 -0.007146969 0.001088625 -0.001429307 -0.000267433 0.000626701 0.001592814 -0.001316696 -0.000760463 0.000672558 0.000438453 0.000846170 0.000573415 -0.001745035 -0.000994250 0.001127219 0.001549595 0.000541366 -0.002166427 0.000797939 -0.001548010 0.001248227 0.000103433 0.000782692 -0.001400788 0.002115023 -0.000323572 -0.002493892 -0.000156793 0.001348018 0.000166478 -0.001148152 -0.000734756 0.001926796 0.001863700 0.000711537 -0.000888224 0.001784620 -0.000624799 0.000209777 0.001795723 0.015764854 0.005265130 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1986.99464475596 -1986.99465181800 -0.000007062036 -1986.99465171441 0.000000103585 -1986.99465192174 -0.000000207328 -1986.99465192738 -0.000000005635 -1986.99465192901 -0.000000001635 -1986.99465192958 -0.000000000573 -1986.99465192917 0.000000000418 -1986.99465192935 -0.000000000184 -1986.99465192943 -0.000000000085 -1986.99465192949 -0.000000000054 -1986.99465193 11 1.981512031775e+03 -1.015380232028e+04 3.447044497937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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) PT65120S Fri Apr 1 12:57:14 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 S S O O O O O O N 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 0.676786 -0.204328 -0.097515 -0.166272 -0.111897 -0.217985 -0.236839 -0.115053 -0.546081 -0.471642 -0.046804 -0.329039 -0.147064 -0.989227 0.262165 0.600113 -0.409476 0.204728 0.113113 0.133827 0.009536 0.196459 -0.428450 -0.157329 -0.221718 0.171967 0.466310 0.173238 0.167867 0.159634 0.169693 0.162055 0.169778 0.168348 0.163696 0.199206 0.165452 0.362747 -0.00000 -89.08962 -88.91859 -19.19917 -19.18719 -19.14216 -19.13269 -19.13225 -19.12012 -14.38373 -14.36704 -14.34280 -14.33261 -14.32821 -10.34095 -10.33978 -10.32858 -10.32085 -10.28049 -10.25317 -10.24907 -10.24424 -10.23769 -10.23211 -10.21373 -10.18297 -8.15001 -8.00425 -6.11327 -6.11200 -6.11136 -5.96707 -5.96313 -5.96055 -1.14379 -1.14098 -1.12254 -1.09071 -1.05455 -1.04764 -1.02909 -0.97988 -0.94420 -0.92885 -0.92664 -0.90091 -0.80109 -0.79662 -0.77570 -0.74721 -0.74313 -0.72053 -0.69745 -0.66100 -0.64495 -0.62944 -0.60506 -0.60258 -0.58797 -0.57387 -0.57183 -0.54768 -0.52617 -0.52018 -0.51589 -0.51257 -0.50630 -0.49531 -0.48662 -0.47490 -0.46850 -0.46100 -0.45940 -0.45653 -0.44870 -0.44366 -0.43437 -0.42975 -0.42793 -0.41290 -0.40939 -0.40361 -0.40166 -0.39347 -0.38461 -0.37488 -0.36538 -0.34869 -0.34602 -0.34129 -0.33737 -0.33201 -0.31926 -0.31106 -0.30648 -0.30481 -0.29926 -0.29248 -0.29047 -0.28349 -0.28081 -0.09833 -0.05980 -0.04620 -0.02033 -0.01376 -0.01149 0.00156 0.00469 0.00580 0.01505 0.01610 0.01927 0.02529 0.02833 0.03019 0.03224 0.03682 0.04061 0.04429 0.04554 0.04936 0.05379 0.05594 0.05975 0.06374 0.07297 0.07461 0.07764 0.08011 0.08199 0.08527 0.08916 0.09141 0.09244 0.09750 0.09930 0.10181 0.10528 0.10856 0.11142 0.11597 0.12004 0.12202 0.12469 0.12973 0.13098 0.13420 0.13854 0.14018 0.14223 0.14597 0.15364 0.15552 0.15892 0.16022 0.16051 0.16197 0.16501 0.16827 0.17345 0.17889 0.18096 0.18759 0.19004 0.19198 0.19526 0.19651 0.20004 0.20026 0.20564 0.20616 0.21178 0.21329 0.21562 0.21687 0.21921 0.22368 0.22813 0.22957 0.23418 0.23794 0.24350 0.24538 0.24709 0.25143 0.25475 0.25584 0.25855 0.26127 0.26401 0.26870 0.27186 0.27246 0.27745 0.28152 0.28519 0.28703 0.29132 0.29444 0.29567 0.29973 0.30564 0.30889 0.31265 0.31520 0.31751 0.32281 0.32389 0.32708 0.32941 0.33039 0.33548 0.34415 0.34854 0.35049 0.35140 0.35430 0.35683 0.36311 0.36855 0.37043 0.37568 0.37587 0.38109 0.38695 0.39037 0.39559 0.39769 0.40184 0.40390 0.40766 0.40993 0.41324 0.41900 0.42471 0.43249 0.43664 0.44016 0.44429 0.44499 0.44719 0.45765 0.46133 0.46561 0.47093 0.47877 0.48534 0.49858 0.50118 0.50874 0.51628 0.52152 0.52729 0.53389 0.53728 0.54624 0.55152 0.55790 0.56430 0.56532 0.57779 0.58170 0.59235 0.59842 0.60628 0.60932 0.61344 0.63314 0.63570 0.63910 0.64322 0.64955 0.65450 0.66315 0.67343 0.67751 0.68274 0.68948 0.69432 0.70696 0.71585 0.72266 0.72394 0.73027 0.73131 0.73696 0.74308 0.74797 0.75424 0.75622 0.76225 0.77502 0.78056 0.78331 0.79233 0.80015 0.80757 0.81554 0.82817 0.83487 0.84560 0.84611 0.85789 0.86753 0.87655 0.88706 0.89371 0.89833 0.90369 0.90610 0.92171 0.92557 0.93497 0.93734 0.94735 0.94918 0.95157 0.95940 0.96178 0.96481 0.97920 0.98886 0.98971 0.99663 1.00672 1.01657 1.01734 1.02493 1.03322 1.03777 1.04370 1.04828 1.05440 1.06005 1.06700 1.07198 1.07573 1.08410 1.08802 1.10406 1.11543 1.12064 1.14338 1.14859 1.15401 1.16516 1.17416 1.18004 1.18182 1.18575 1.20270 1.21301 1.22135 1.22491 1.23628 1.24910 1.25741 1.26074 1.27065 1.27356 1.28309 1.29196 1.30173 1.30719 1.32519 1.33003 1.33792 1.34544 1.35443 1.35827 1.36498 1.37182 1.38543 1.39089 1.39638 1.40919 1.41892 1.42549 1.43404 1.43629 1.45496 1.45944 1.47302 1.48977 1.52160 1.52573 1.53328 1.53490 1.54475 1.55187 1.55931 1.56992 1.57501 1.59436 1.59876 1.60537 1.62887 1.63438 1.63818 1.64062 1.65798 1.65899 1.66601 1.66885 1.68154 1.68394 1.68697 1.69966 1.70436 1.71554 1.71609 1.72781 1.74473 1.74828 1.76383 1.77126 1.77476 1.78375 1.79777 1.79931 1.81188 1.81357 1.82084 1.83989 1.84366 1.85061 1.86191 1.88171 1.89911 1.90805 1.91464 1.92757 1.93124 1.94532 1.96187 1.96911 1.97803 2.00850 2.02614 2.03441 2.03828 2.05514 2.05661 2.06228 2.08172 2.08676 2.09792 2.10639 2.10972 2.12130 2.13834 2.14725 2.15410 2.16683 2.17464 2.19019 2.19663 2.22293 2.25340 2.26882 2.27754 2.30388 2.34076 2.36117 2.39270 2.40174 2.41931 2.42764 2.43333 2.43967 2.45383 2.45468 2.47841 2.49593 2.50283 2.51194 2.51787 2.52060 2.53279 2.53818 2.54300 2.55041 2.56487 2.57135 2.58706 2.59220 2.60031 2.60991 2.63727 2.65927 2.66276 2.68799 2.69816 2.70421 2.71257 2.73638 2.74942 2.75862 2.76330 2.76897 2.77213 2.80030 2.81039 2.81482 2.81798 2.82423 2.83168 2.84801 2.84949 2.86328 2.86866 2.88028 2.88573 2.89689 2.90824 2.91215 2.91609 2.93054 2.94188 2.94824 2.95121 2.97232 2.98049 2.98696 3.00963 3.01486 3.02713 3.03427 3.03949 3.04991 3.06585 3.08571 3.11853 3.12979 3.14764 3.15002 3.18379 3.19586 3.20465 3.22811 3.23130 3.24608 3.30496 3.32186 3.35652 3.36118 3.36820 3.39588 3.41437 3.44575 3.46555 3.50196 3.54272 3.55147 3.55375 3.59666 3.61476 3.62556 3.65497 3.67624 3.69458 3.73532 3.75534 3.77826 3.78620 3.81092 3.82987 3.86077 3.89594 3.92879 3.94216 3.94594 3.96593 3.98717 4.00050 4.01548 4.05206 4.06732 4.10092 4.10695 4.13521 4.36653 4.40239 4.40918 4.45968 4.51636 4.67586 4.75536 4.93789 4.98496 4.99686 5.01624 5.05205 5.07678 5.09358 5.10351 5.11048 5.12834 5.18041 5.21243 5.28297 5.28872 5.32274 5.34136 5.34613 5.39158 5.64193 5.80491 5.83736 5.92123 7.97759 8.21543 17.26162 17.37534 17.43982 17.44344 17.51880 17.59619 23.56766 23.79359 23.80005 23.84755 23.85916 23.86771 23.88394 23.89721 23.92365 23.96601 24.02386 24.12515 35.51613 35.57141 35.62993 35.70188 35.70649 49.88548 49.89743 49.93504 49.95115 50.01666 50.03386 189.14749 189.32982 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 S S O O O O O O N 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 0.571446 -0.226051 -0.089270 -0.168514 -0.101513 -0.211877 -0.229849 -0.116630 -0.424561 -0.395002 -0.041241 -0.243102 -0.125098 -0.935734 0.459899 0.647235 -0.342637 0.122803 -0.220788 0.053829 -0.001010 0.096980 -0.409518 -0.136449 -0.209133 0.175150 0.431766 0.177699 0.168351 0.160536 0.170814 0.164331 0.172986 0.171076 0.164279 0.205469 0.165782 0.347545 -0.00000 -1.80897272e-02 1.93909736e+00 -9.89557189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0460 4.9287 -2.5152 5.5336 -146.9786 -158.5592 -160.0077 10.9509 -3.0063 0.3218 8.2033 -3.3774 -4.8259 10.9509 -3.0063 0.3218 92.8906 91.4972 22.6153 -27.0517 -13.9115 -83.0688 -22.9165 17.3669 6.1606 12.5687 -7234.7253 -2444.3545 -1797.1341 45.6938 41.8201 67.8189 32.9879 -80.5804 20.3053 -1795.8759 -1556.2451 -756.8635 -41.7187 -4.1434 28.1227 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1986.9946519 2.705E-9 1.356E-5 5.5707774,-2.360856,-3.2099214,-8.5394315,1.7035611,-0.4988918 C01 [X(C12H13N5O6S2)] 0.0938333 2.1745763 -0.045413 -0.000017088 -0.000032694 -0.000007539 0.000002217 -0.000000676 0.000014827 0.000020940 0.000033022 -0.000019344 -0.000004571 0.000001474 0.000036766 0.000017960 -0.000019651 0.000000012 -0.000010841 0.000008265 0.000010932 0.000010273 -0.000010809 0.000001090 -0.000004809 -0.000005270 0.000020887 -0.000038654 -0.000009207 -0.000037185 -0.000000757 -0.000001410 0.000000486 -0.000003860 -0.000001963 0.000010543 -0.000012235 0.000008171 -0.000003551 0.000016026 0.000012139 0.000003518 0.000009396 -0.000029911 -0.000017661 -0.000011296 -0.000007021 0.000018493 0.000000357 -0.000007633 0.000013690 -0.000010532 0.000022721 -0.000012786 0.000011958 -0.000008519 0.000027314 0.000003421 0.000045172 -0.000032132 0.000007367 -0.000001065 0.000009820 0.000012858 -0.000001904 -0.000002990 -0.000008087 -0.000009606 -0.000041792 -0.000005965 -0.000001239 -0.000002349 -0.000015602 -0.000005790 0.000009042 -0.000001168 0.000009684 0.000002691 -0.000000664 -0.000001175 -0.000000364 0.000023834 0.000013571 -0.000001388 -0.000001845 -0.000004544 0.000001350 0.000002626 0.000002344 -0.000001633 0.000000376 0.000003907 0.000002332 0.000001903 -0.000000731 0.000001998 0.000001344 0.000004358 -0.000002262 0.000002389 0.000001102 0.000001955 0.000000069 -0.000000884 -0.000002968 -0.000000982 -0.000000412 -0.000003628 0.000000550 0.000000101 -0.000000653 0.000003717 -0.000005331 0.000000972 -0.000000624 0.000001411 0.000001505 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7259,-1.7851,-.2094;-3.5549,2.1093,.3395;-2.4043,-2.8601,.4915;-1.4778,-1.8611,-1.6419;-1.3467,2.7724,-1.3782;-.8153,-1.0784,2.6176;-.1829,.8472,-1.2377;3.2705,-.5976,-2.1974;-.1869,-1.5547,.4533;1.33,-.6567,2.0003;3.4376,.2148,1.7093;2.2774,-.7184,-.1372;4.4179,.2499,-.457;-2.6285,-.2803,.191;-2.3376,1.0032,-.2309;-3.8095,-.3756,.9691;-4.4125,.841,1.1288;.0216,-1.1059,1.743;-1.178,1.4922,-.996;2.3838,-.3846,1.1517;4.4348,.4973,.855;3.3108,-.3547,-.8981;5.6676,1.126,1.4295;-.246,3.3647,-2.0982;2.0881,-1.2339,-2.7394;-4.1628,-1.3065,1.3864;.5391,-1.31,-.2326;-5.315,1.0623,1.679;6.246,1.6166,.6481;5.4037,1.8315,2.2183;6.2876,.3442,1.8807;-.556,4.3854,-2.3082;.6572,3.3519,-1.4864;-.0635,2.8176,-3.024;2.2839,-1.314,-3.8059;1.2029,-.6267,-2.5523;1.9562,-2.2264,-2.3055;1.4664,-.3562,2.9567; Gaussian 16 GINC-ESTREMERA APULGAR Optimization thifensulfuron_methyl CONF32 gas EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7259,-1.7851,-.2094;-3.5549,2.1093,.3395;-2.4043,-2.8601,.4915;-1.4778,-1.8611,-1.6419;-1.3467,2.7724,-1.3782;-.8153,-1.0784,2.6176;-.1829,.8472,-1.2377;3.2705,-.5976,-2.1974;-.1869,-1.5547,.4533;1.33,-.6567,2.0004;3.4376,.2148,1.7093;2.2774,-.7184,-.1372;4.4179,.2499,-.457;-2.6285,-.2803,.191;-2.3376,1.0032,-.2309;-3.8095,-.3756,.9691;-4.4125,.841,1.1288;.0216,-1.1059,1.743;-1.178,1.4922,-.996;2.3838,-.3846,1.1517;4.4348,.4973,.855;3.3108,-.3547,-.8981;5.6676,1.126,1.4295;-.246,3.3647,-2.0982;2.0881,-1.2339,-2.7394;-4.1628,-1.3065,1.3864;.5391,-1.31,-.2326;-5.315,1.0622,1.679;6.246,1.6166,.6481;5.4037,1.8315,2.2183;6.2876,.3442,1.8807;-.556,4.3854,-2.3082;.6572,3.3519,-1.4864;-.0635,2.8176,-3.024;2.2839,-1.314,-3.8059;1.2029,-.6267,-2.5523;1.9562,-2.2264,-2.3055;1.4664,-.3562,2.9567; Optimization thifensulfuron_methyl CONF32 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 32 32 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/thifensulfuron_methyl/gas/CONF32/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 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4515 1.4559 1.6914 1.7999 1.7409 1.7225 1.3466 1.4425 1.2108 1.2102 1.3225 1.448 1.3814 1.0283 1.4071 1.3801 1.0117 1.3344 1.3431 1.3357 1.3338 1.3352 1.3363 1.382 1.4175 1.4728 1.3672 1.0795 1.0799 1.4984 1.089 1.0907 1.0951 1.0872 1.0911 1.0908 1.0873 1.0896 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.0721 109.6906 106.1053 103.7402 110.3663 104.7894 91.7448 115.8769 118.2511 123.1861 114.419 116.0364 131.3389 113.1448 114.8186 114.5213 114.8704 114.7516 127.083 118.926 113.9199 110.0503 120.6485 129.2495 111.8193 122.8774 125.298 112.4647 119.9165 127.616 125.2678 120.2271 114.5051 123.5732 111.3723 125.0415 115.7619 118.8978 125.3372 125.2116 117.0803 117.7044 119.1284 115.6366 125.235 110.5405 110.4674 108.9218 110.8573 108.4572 107.5039 105.3304 110.2977 110.208 110.8167 110.7799 109.3575 104.6224 110.7491 110.4569 110.8445 110.1669 109.9005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -65.7159 143.4798 163.6048 12.8006 47.8128 -102.9914 178.8613 -4.4037 -48.2789 128.4561 62.8243 -120.4407 0.2636 -177.3558 -0.1388 179.2917 -0.7247 178.0198 -179.3441 -59.7216 61.1242 0.9287 -179.1324 179.2993 59.8212 -62.1719 15.3476 -164.605 165.7223 -14.2304 -168.1603 11.795 1.5885 -178.4563 170.5655 -8.8324 0.9523 -178.4456 -178.454 0.8999 1.4439 -177.8307 176.5547 -2.7806 -177.4336 2.6338 -1.5688 177.7016 179.436 -0.6292 176.545 -6.0999 -0.3289 177.0261 -176.9189 3.8791 0.2321 -178.9699 -11.7259 166.9965 171.1624 -10.1153 -0.0224 -179.3993 179.1564 -0.2205 -160.4627 -37.3914 80.4692 20.2068 143.2781 -98.8613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00236 0.00279 0.00297 0.00496 0.00645 0.00771 0.00819 0.01019 0.01124 0.01242 0.01566 0.01605 0.01814 0.01926 0.02088 0.02225 0.02443 0.02763 0.03525 0.04172 0.04761 0.04820 0.05435 0.05644 0.05658 0.06692 0.07167 0.08280 0.08383 0.08407 0.08587 0.09222 0.09697 0.10717 0.11340 0.11595 0.12064 0.12481 0.12688 0.12713 0.13065 0.13992 0.14159 0.14790 0.15212 0.16402 0.17110 0.17392 0.18099 0.18610 0.18643 0.18694 0.18984 0.19248 0.20272 0.21213 0.21715 0.22251 0.22550 0.23534 0.23598 0.24278 0.24321 0.24678 0.25643 0.25909 0.26760 0.28218 0.28944 0.30513 0.32198 0.33069 0.33308 0.33728 0.33785 0.33894 0.34290 0.34516 0.34669 0.34816 0.35470 0.35671 0.36125 0.36740 0.37053 0.37498 0.37651 0.37903 0.38369 0.40637 0.41988 0.43615 0.43739 0.46290 0.46504 0.48690 0.50592 0.53091 0.54871 0.57277 0.59920 0.61587 0.63711 0.67746 0.84348 0.84569 0.96414 Angle between quadratic step and forces= 87.85 degrees. 1 2 3 0.00298729 0.00001671 0.00000000 0.00001623 0.00000002 0.00000002 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 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 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 2.74301 2.75121 3.19635 3.40123 3.28976 3.25507 2.54477 2.72589 2.28802 2.28703 2.49908 2.73630 2.61046 1.94328 2.65903 2.60809 1.91176 2.52172 2.53802 2.52412 2.52059 2.52323 2.52525 2.61159 2.67866 2.78328 2.58369 2.04004 2.04066 2.83150 2.05785 2.06111 2.06935 2.05449 2.06181 2.06128 2.05471 2.05907 2.06209 2.11311 1.91446 1.85189 1.81061 1.92626 1.82892 1.60125 2.02243 2.06387 2.15000 1.99699 2.02522 2.29230 1.97475 2.00396 1.99877 2.00487 2.00279 2.21802 2.07565 1.98828 1.92074 2.10571 2.25583 1.95161 2.14462 2.18686 1.96288 2.09294 2.22732 2.18634 2.09836 1.99849 2.15676 1.94381 2.18239 2.02043 2.07516 2.18755 2.18535 2.04344 2.05433 2.07918 2.01824 2.18576 1.92930 1.92802 1.90104 1.93483 1.89293 1.87630 1.83836 1.92506 1.92349 1.93412 1.93347 1.90865 1.82601 1.93294 1.92784 1.93460 1.92278 1.91813 -1.14696 2.50420 2.85544 0.22341 0.83449 -1.79754 3.12172 -0.07686 -0.84263 2.24198 1.09649 -2.10209 0.00460 -3.09544 -0.00242 3.12923 -0.01265 3.10703 -3.13015 -1.04234 1.06682 0.01621 -3.12645 3.12936 1.04408 -1.08510 0.26787 -2.87290 2.89240 -0.24837 -2.93495 0.20586 0.02772 -3.11465 2.97693 -0.15416 0.01662 -3.11446 -3.11461 0.01571 0.02520 -3.10373 3.08146 -0.04853 -3.09680 0.04597 -0.02738 3.10148 3.13175 -0.01098 3.08129 -0.10646 -0.00574 3.08969 -3.08782 0.06770 0.00405 -3.12361 -0.20466 2.91464 2.98735 -0.17654 -0.00039 -3.13111 3.12687 -0.00385 -2.80060 -0.65260 1.40445 0.35267 2.50067 -1.72545 -0.00004 -0.00004 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6906,-1.524,1.0796;3.6645,1.6051,-1.1842;2.3428,-2.8178,.9913;1.4152,-.9079,2.3696;1.4517,3.0518,-.0543;.8544,-2.2175,-1.7735;.2235,1.3161,.6938;-3.2947,.576,2.1113;.1723,-1.5994,.338;-1.2851,-1.5052,-1.4971;-3.3656,-.5518,-1.7192;-2.2709,-.5272,.385;-4.3813,.5257,.1414;2.6523,-.4084,.0452;2.3995,.9283,-.1982;3.8425,-.8873,-.5576;4.4905,.0952,-1.2535;.002,-1.8091,-1.0167;1.2447,1.7472,.208;-2.3433,-.8402,-.9115;-4.3668,.1237,-1.1318;-3.3039,.1765,.8507;-5.5666,.4339,-1.9739;.3603,3.9391,.2654;-2.1449,.2448,2.9268;4.17,-1.9126,-.4746;-.5564,-1.0429,.8037;5.4096,.0093,-1.8139;-6.1408,1.2488,-1.5355;-5.2645,.6764,-2.9935;-6.2058,-.4539,-2.0222;.7022,4.9304,-.0216;-.5322,3.6591,-.2963;.1426,3.899,1.3335;-2.3618,.683,3.898;-1.2358,.671,2.5035;-2.0405,-.8376,3.0174;-1.3943,-1.6896,-2.4858; 0.3025718 0.1378030 0.1265819 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= 644 RedAO= T EigKep= 1.00D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.83D-07 NBFU= 643 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= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1986.99465192924 -1986.99465192944 -0.000000000199 -1986.99465193 2 1.981512031695e+03 -1.015380231989e+04 3.447044497625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.41% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.43D-14 1.00D-09 XBig12= 2.78D+02 7.11D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.43D-14 1.00D-09 XBig12= 8.04D+01 1.84D+00. 114 vectors produced by pass 2 Test12= 5.43D-14 1.00D-09 XBig12= 1.18D+00 1.16D-01. 114 vectors produced by pass 3 Test12= 5.43D-14 1.00D-09 XBig12= 5.97D-03 7.09D-03. 114 vectors produced by pass 4 Test12= 5.43D-14 1.00D-09 XBig12= 2.25D-05 3.11D-04. 108 vectors produced by pass 5 Test12= 5.43D-14 1.00D-09 XBig12= 4.50D-08 1.18D-05. 61 vectors produced by pass 6 Test12= 5.43D-14 1.00D-09 XBig12= 7.96D-11 1.11D-06. 5 vectors produced by pass 7 Test12= 5.43D-14 1.00D-09 XBig12= 1.32D-13 6.53D-08. 2 vectors produced by pass 8 Test12= 5.43D-14 1.00D-09 XBig12= 2.15D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 746 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.980 -26.351 213.408 -12.535 2.912 212.328 397.624 -49.550 350.059 -45.076 8.484 351.588 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41662.500S Fri Apr 1 14:24:10 2022 -89.08962 -88.91859 -19.19917 -19.18719 -19.14216 -19.13269 -19.13225 -19.12012 -14.38373 -14.36704 -14.34280 -14.33261 -14.32821 -10.34095 -10.33978 -10.32858 -10.32085 -10.28049 -10.25317 -10.24907 -10.24424 -10.23769 -10.23211 -10.21373 -10.18297 -8.15001 -8.00425 -6.11327 -6.11200 -6.11136 -5.96707 -5.96313 -5.96055 -1.14379 -1.14098 -1.12254 -1.09071 -1.05455 -1.04764 -1.02909 -0.97988 -0.94420 -0.92885 -0.92664 -0.90091 -0.80109 -0.79662 -0.77570 -0.74721 -0.74313 -0.72053 -0.69745 -0.66100 -0.64495 -0.62944 -0.60506 -0.60258 -0.58797 -0.57387 -0.57183 -0.54768 -0.52617 -0.52018 -0.51589 -0.51257 -0.50630 -0.49531 -0.48662 -0.47490 -0.46850 -0.46100 -0.45940 -0.45653 -0.44870 -0.44366 -0.43437 -0.42975 -0.42793 -0.41290 -0.40939 -0.40361 -0.40166 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2.17464 2.19019 2.19663 2.22293 2.25340 2.26882 2.27754 2.30388 2.34076 2.36117 2.39270 2.40174 2.41931 2.42764 2.43333 2.43967 2.45383 2.45468 2.47841 2.49593 2.50283 2.51194 2.51787 2.52060 2.53279 2.53818 2.54300 2.55041 2.56487 2.57135 2.58706 2.59220 2.60031 2.60991 2.63727 2.65927 2.66276 2.68799 2.69816 2.70421 2.71257 2.73638 2.74942 2.75862 2.76330 2.76897 2.77213 2.80030 2.81039 2.81482 2.81798 2.82423 2.83168 2.84801 2.84949 2.86328 2.86866 2.88028 2.88573 2.89689 2.90824 2.91215 2.91609 2.93054 2.94188 2.94824 2.95121 2.97232 2.98049 2.98696 3.00963 3.01486 3.02713 3.03427 3.03949 3.04991 3.06585 3.08571 3.11853 3.12979 3.14764 3.15002 3.18379 3.19586 3.20465 3.22811 3.23130 3.24608 3.30496 3.32186 3.35652 3.36118 3.36820 3.39588 3.41437 3.44575 3.46555 3.50196 3.54272 3.55147 3.55375 3.59666 3.61476 3.62556 3.65497 3.67624 3.69458 3.73532 3.75534 3.77826 3.78620 3.81092 3.82987 3.86077 3.89594 3.92879 3.94216 3.94594 3.96593 3.98717 4.00050 4.01548 4.05206 4.06732 4.10092 4.10695 4.13521 4.36653 4.40239 4.40918 4.45968 4.51636 4.67586 4.75536 4.93789 4.98496 4.99686 5.01624 5.05205 5.07678 5.09358 5.10351 5.11048 5.12834 5.18041 5.21243 5.28297 5.28872 5.32274 5.34136 5.34613 5.39158 5.64193 5.80491 5.83736 5.92123 7.97759 8.21543 17.26162 17.37534 17.43982 17.44344 17.51880 17.59619 23.56766 23.79359 23.80005 23.84755 23.85916 23.86771 23.88394 23.89721 23.92365 23.96601 24.02386 24.12515 35.51613 35.57141 35.62993 35.70188 35.70649 49.88548 49.89743 49.93504 49.95115 50.01666 50.03386 189.14749 189.32982 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 S S O O O O O O N 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 0.571446 -0.226051 -0.089270 -0.168514 -0.101513 -0.211877 -0.229849 -0.116630 -0.424561 -0.395002 -0.041241 -0.243102 -0.125098 -0.935733 0.459899 0.647235 -0.342637 0.122803 -0.220788 0.053829 -0.001010 0.096980 -0.409518 -0.136449 -0.209133 0.175150 0.431766 0.177699 0.168351 0.160536 0.170814 0.164331 0.172986 0.171076 0.164279 0.205469 0.165782 0.347545 -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 N N N N N C C C C C C C C C C C C 0.571446 -0.226051 -0.089270 -0.168514 -0.101513 -0.211877 -0.229849 -0.116630 0.007205 -0.047457 -0.041241 -0.243102 -0.125098 -0.935733 0.459899 0.822385 -0.164938 0.122803 -0.220788 0.053829 -0.001010 0.096980 0.090184 0.371944 0.326397 0.00000 -1.80897793e-02 1.93909736e+00 -9.89557091e-01 2.85980363e+02 -2.63513884e+01 2.13407699e+02 -1.25354588e+01 2.91217357e+00 2.12327594e+02 -3.1813 -2.2651 0.0014 0.0019 0.0022 2.5500 13.1604 21.0075 27.1177 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1588 21.0061 27.1175 42.1254 46.3285 67.8126 78.5378 95.3679 104.1356 115.1011 121.8098 136.4342 157.6789 163.2845 178.0770 188.8371 200.0561 215.7802 220.5247 226.8202 252.6637 259.4261 264.4670 290.9052 325.0254 332.9048 349.7018 368.3792 417.5529 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thifensulfuron_methyl CONF32 gas Redundant internal coordinates found in file. 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0.3025718 0.1378030 0.1265819 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= 644 RedAO= T EigKep= 1.00D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.83D-07 NBFU= 643 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= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1986.99465192960 -1986.99465192948 0.000000000117 -1986.99465193 2 1.981512031733e+03 -1.015380232035e+04 3.447044498052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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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5.34136 5.34613 5.39158 5.64193 5.80491 5.83736 5.92123 7.97759 8.21543 17.26162 17.37534 17.43982 17.44344 17.51880 17.59619 23.56766 23.79359 23.80005 23.84755 23.85916 23.86771 23.88394 23.89721 23.92365 23.96601 24.02386 24.12515 35.51613 35.57141 35.62993 35.70188 35.70649 49.88548 49.89743 49.93504 49.95115 50.01666 50.03386 189.14749 189.32982 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 S S O O O O O O N 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 0.571446 -0.226051 -0.089270 -0.168514 -0.101513 -0.211877 -0.229849 -0.116630 -0.424561 -0.395002 -0.041241 -0.243102 -0.125098 -0.935733 0.459899 0.647235 -0.342637 0.122803 -0.220788 0.053829 -0.001010 0.096980 -0.409518 -0.136449 -0.209133 0.175150 0.431766 0.177699 0.168351 0.160536 0.170814 0.164331 0.172986 0.171076 0.164279 0.205469 0.165782 0.347545 -0.00000 -0.0460 4.9287 -2.5152 5.5336 -146.9786 -158.5592 -160.0077 10.9509 -3.0063 0.3218 8.2033 -3.3774 -4.8259 10.9509 -3.0063 0.3218 92.8906 91.4972 22.6153 -27.0517 -13.9115 -83.0688 -22.9165 17.3669 6.1606 12.5687 -7234.7254 -2444.3545 -1797.1341 45.6937 41.8201 67.8189 32.9879 -80.5804 20.3053 -1795.8759 -1556.2451 -756.8635 -41.7187 -4.1434 28.1227 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-04-01T00:00:00.000 0 Wavefunction thifensulfuron_methyl CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1986.9946519 RMSD=6.215e-10 Dipole=0.0938333,2.1745763,-0.0454131 Quadrupole=5.5707771,-2.360856,-3.2099211,-8.5394312,1.7035613,-0.4988919 PG=C01 [X(C12H13N5O6S2)] 0 -1.725942718 -1.7850893554 -0.2093712774 0 -3.5548589612 2.1093094645 0.3395030122 0 -2.4043302348 -2.8600679313 0.4914684559 0 -1.4777644161 -1.861058504 -1.6419247538 0 -1.3466767705 2.7724151053 -1.3781657617 0 -0.8153317861 -1.0784264413 2.6175521156 0 -0.182862324 0.8472016825 -1.2377166144 0 3.2705472474 -0.5976491503 -2.197412613 0 -0.1868780367 -1.5547402279 0.4533348502 0 1.3300027697 -0.6567190549 2.0003495836 0 3.4376386647 0.2148340048 1.70926852 0 2.2773846616 -0.7183998023 -0.1372375468 0 4.4178858728 0.2498568388 -0.4569656014 0 -2.6285137323 -0.2802636539 0.1910481192 0 -2.3376176614 1.0031751089 -0.2309423995 0 -3.8095224866 -0.3756254832 0.9691140973 0 -4.4124681248 0.8410380181 1.1288261878 0 0.021589267 -1.1059135159 1.7430435863 0 -1.1779678067 1.492211713 -0.9960123785 0 2.3838368643 -0.3846270229 1.1517066688 0 4.4347992893 0.4972680476 0.8550371246 0 3.3107873466 -0.3546696157 -0.8980921271 0 5.6675982243 1.1259733864 1.4295261894 0 -0.2460440015 3.3647310096 -2.0982459943 0 2.0881114418 -1.2338557067 -2.7394091392 0 -4.1627915233 -1.3064672765 1.3864292803 0 0.5390827212 -1.3100079608 -0.2326476632 0 -5.3149649521 1.0622503162 1.6789996266 0 6.2459612913 1.616559781 0.6480724176 0 5.4037475067 1.8315144012 2.2183222551 0 6.2876041828 0.344223316 1.8807426972 0 -0.5559841259 4.3854384832 -2.3081791543 0 0.6572234624 3.3518567082 -1.4863975439 0 -0.0634596912 2.8175704332 -3.0240332491 0 2.2839429204 -1.3139593383 -3.8059318336 0 1.2029199754 -0.6266691117 -2.5522725137 0 1.9562342606 -2.2263824877 -2.3055450395 0 1.4663993561 -0.3562050354 2.9566680311 Gaussian 16 1-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7259,-1.7851,-.2094;-3.5549,2.1093,.3395;-2.4043,-2.8601,.4915;-1.4778,-1.8611,-1.6419;-1.3467,2.7724,-1.3782;-.8153,-1.0784,2.6176;-.1829,.8472,-1.2377;3.2705,-.5976,-2.1974;-.1869,-1.5547,.4533;1.33,-.6567,2.0004;3.4376,.2148,1.7093;2.2774,-.7184,-.1372;4.4179,.2499,-.457;-2.6285,-.2803,.191;-2.3376,1.0032,-.2309;-3.8095,-.3756,.9691;-4.4125,.841,1.1288;.0216,-1.1059,1.743;-1.178,1.4922,-.996;2.3838,-.3846,1.1517;4.4348,.4973,.855;3.3108,-.3547,-.8981;5.6676,1.126,1.4295;-.246,3.3647,-2.0982;2.0881,-1.2339,-2.7394;-4.1628,-1.3065,1.3864;.5391,-1.31,-.2326;-5.315,1.0622,1.679;6.246,1.6166,.6481;5.4037,1.8315,2.2183;6.2876,.3442,1.8807;-.556,4.3854,-2.3082;.6572,3.3519,-1.4864;-.0635,2.8176,-3.024;2.2839,-1.314,-3.8059;1.2029,-.6267,-2.5523;1.9562,-2.2264,-2.3055;1.4664,-.3562,2.9567; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum thifensulfuron_methyl CONF32 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 32 32 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 669 A 644 A 644 1032 669 100 100 2738.2974242644 38 38 38 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 -0.0462856248 0.000000 4.337342 0.000000 1.451539 5.103089 0.000000 1.455875 4.899408 2.531385 0.000000 4.720251 2.875094 6.028186 4.642826 0.000000 3.052881 4.780813 3.196779 4.381150 5.574681 0.000000 3.219868 3.930763 4.654981 3.028998 2.254027 4.355589 0.000000 5.507017 7.768509 6.674792 4.944819 5.774708 6.333201 3.864537 0.000000 1.691437 4.978103 2.573408 2.479986 4.839814 2.303403 2.937515 4.460524 0.000000 3.936355 5.854161 4.590938 4.753962 5.507989 2.271835 3.877578 4.624977 2.345341 0.000000 5.860328 7.372945 6.713171 6.300874 6.242047 4.537098 4.710906 3.993771 4.224439 2.299231 0.000000 4.143629 6.499099 5.186566 4.203677 5.182616 4.157329 3.116886 2.290256 2.668489 2.338935 2.372066 0.000000 6.476800 8.225362 7.557367 6.373287 6.359410 6.213177 4.704602 2.250291 5.028824 4.049111 2.377957 2.370969 0.000000 1.799853 2.567141 2.606895 2.680098 3.663930 3.132509 3.048566 6.372158 2.766707 4.368655 6.272824 4.936352 7.095963 0.000000 2.854651 1.740867 3.930773 3.306668 2.329870 3.842439 2.383462 6.154767 3.411282 4.602755 6.143247 4.926545 6.801132 1.381996 0.000000 2.777899 2.576076 2.893988 3.802779 4.635244 3.489478 4.417926 7.759096 3.844463 5.249493 7.308749 6.196124 8.373481 1.417484 2.346855 0.000000 3.988074 1.722509 4.258759 4.857044 4.406166 4.340511 4.846662 8.494846 4.904249 5.998233 7.896406 6.984905 8.991072 2.306347 2.486014 1.367231 0.000000 2.706856 5.009847 3.244778 3.778401 5.162900 1.210767 3.569508 5.132373 1.381395 1.407099 3.662637 2.962134 5.099566 3.180163 3.729709 3.976142 4.881470 0.000000 3.414642 2.795357 4.760137 3.428046 1.346635 4.449442 1.210245 5.059661 3.516644 4.459373 5.500369 4.190914 5.757395 2.579703 1.472846 3.778309 3.924405 3.961265 0.000000 4.550178 6.492111 5.430494 4.989608 5.503081 3.586745 3.716812 3.471057 2.909547 1.380143 1.334439 1.335707 2.669785 5.104646 5.111736 6.196057 6.905979 2.539714 4.563077 0.000000 6.655589 8.166951 7.627423 6.837758 6.602193 5.757877 5.081818 3.445544 5.072672 3.504738 1.343060 2.667751 1.335234 7.136934 6.877567 8.291188 8.858176 4.778616 5.993284 2.252154 0.000000 5.281012 7.398644 6.393002 5.074714 5.630373 5.468861 3.710179 1.322457 3.937028 3.523593 2.671845 1.333837 1.336305 6.038796 5.847505 7.361094 8.073834 4.284716 4.854841 2.249847 2.250036 0.000000 8.113243 9.338566 9.051216 8.331409 7.732655 6.949760 6.435821 4.676688 6.512608 4.724253 2.425108 4.165334 2.426564 8.505105 8.176535 9.606383 10.088575 6.079229 7.271805 3.625215 1.498366 3.628315 0.000000 5.681426 4.297320 7.079050 5.388343 1.442479 6.504190 2.661289 5.298746 5.542135 5.954366 6.163484 5.185094 5.843670 4.919656 3.665849 6.008106 5.843125 5.900322 2.364261 5.615706 6.233339 5.284445 7.240744 0.000000 4.609985 7.245659 5.767596 3.783296 5.449859 6.095176 3.426836 1.447989 3.933466 4.834576 4.869359 2.659477 3.583127 5.634134 5.557319 7.019387 7.843849 4.937536 4.597624 3.993673 4.628583 2.378729 5.980095 5.196765 0.000000 2.951930 3.623971 2.511337 4.085079 5.675453 3.573955 5.231087 8.282564 4.091478 5.565057 7.757907 6.644039 8.913376 2.199099 3.358809 1.079545 2.177264 4.204336 4.734744 6.615378 8.800819 7.872696 10.126954 7.021678 7.490100 0.000000 2.314430 5.364648 3.404513 2.521387 4.640526 3.164128 2.486950 3.439281 1.028341 2.457360 3.807599 1.838694 4.186718 3.357612 3.691372 4.607349 5.567627 2.052513 3.373933 2.485133 4.430114 3.006299 5.915953 5.094121 2.947735 4.972831 0.000000 4.955236 2.447153 5.026590 5.856482 5.293225 5.070510 5.906941 9.565190 5.886270 6.871224 8.793583 8.007072 9.997535 3.351621 3.537791 2.199496 1.079873 5.760542 4.945230 7.851308 9.800817 9.113324 10.985581 6.727775 8.921882 2.650269 6.599385 0.000000 8.709631 9.818049 9.741266 8.774614 7.942908 7.810484 6.743729 4.674676 7.174712 5.582392 3.313253 4.671012 2.535911 9.086425 8.650245 10.255956 10.697414 6.881397 7.604814 4.378858 2.139148 3.858966 1.088967 7.262541 6.073518 10.836577 6.473711 11.620029 0.000000 8.354999 9.157716 9.271410 8.711590 7.706377 6.877797 6.642536 5.472668 6.770302 4.778516 2.595838 4.671709 3.260480 8.549074 8.161726 9.555958 9.926033 6.149959 7.332534 3.894716 2.139537 4.344182 1.090690 7.273490 6.705896 10.102358 6.288194 10.759806 1.794774 0.000000 8.550993 10.117560 9.367352 8.807576 8.648633 7.281382 7.200327 5.159565 6.896555 5.059052 2.858050 4.613380 2.994934 9.096275 8.904374 10.163721 10.737958 6.433102 8.082596 4.037588 2.123295 4.131805 1.095051 8.224620 6.439866 10.591501 6.344163 11.626516 1.772019 1.762724 0.000000 6.621874 4.602633 7.984471 6.349197 2.022860 7.360972 3.715404 6.283771 6.561092 6.895195 7.034405 6.228172 6.728255 5.684214 4.350728 6.632789 6.264842 6.848426 3.237191 6.585354 7.073311 6.277650 7.957860 1.087188 6.225244 7.684854 6.159960 7.041951 7.916601 7.907600 8.984052 0.000000 5.805040 4.755994 7.202296 5.635321 2.088799 6.215966 2.653466 4.788904 5.343198 5.355251 5.271044 4.583900 4.982441 5.177083 4.007686 6.314703 6.232606 5.541213 2.658324 4.888977 5.282147 4.596286 6.209752 1.091062 4.964498 7.292850 4.828957 7.136461 6.229062 6.210143 7.216972 1.793178 0.000000 5.645410 4.899477 7.076299 5.079375 2.087478 6.897216 2.662243 4.843824 5.587882 6.265529 6.437086 5.129934 5.767621 5.149061 4.033011 6.338352 6.329834 6.174624 2.666753 5.803459 6.376937 5.095908 7.452564 1.090781 4.596120 7.298246 5.019143 7.264845 7.398350 7.638387 8.397040 1.792551 1.780216 0.000000 5.407069 7.936939 6.545075 4.374093 5.981129 7.135974 4.165510 2.018371 4.929938 5.920715 5.838292 3.716726 4.267881 6.416900 6.285577 7.798196 8.592891 5.996053 5.268308 5.044979 5.443469 3.229579 6.694208 5.586338 1.087307 8.277745 3.976545 9.668208 6.642566 7.477889 7.149625 6.541528 5.458598 4.815725 0.000000 3.925476 6.203580 5.221559 3.088449 4.408259 5.568169 2.412622 2.098059 3.438972 4.554495 4.884959 2.644860 3.936320 4.725007 4.536560 6.130886 6.872935 4.480509 3.546862 3.895204 4.828875 2.693214 6.233765 4.270470 1.089614 6.690767 2.507647 7.952291 6.380168 6.815291 6.815297 5.317382 4.154822 3.699873 1.792384 0.000000 4.259943 7.494441 5.219134 3.516561 6.062774 5.765090 3.893958 2.095682 3.557450 4.625661 4.926746 2.660584 3.950789 5.571380 5.759443 6.884232 7.859029 4.624865 5.036471 3.940494 4.852920 2.705374 6.242057 6.012782 1.091210 7.205511 2.673007 8.919756 6.472544 6.986934 6.549335 7.073007 5.785774 5.480588 1.786356 1.785340 0.000000 4.717686 6.175868 5.227723 5.663898 6.040898 2.417209 4.664881 5.466058 3.230556 1.011661 2.401640 3.218872 4.553183 4.941936 5.145806 5.637916 6.271800 2.030375 5.102255 2.024941 3.735862 4.273283 4.709468 6.506150 5.796731 5.920848 3.455632 7.044952 5.662652 4.564426 4.989211 7.368299 5.843400 6.941333 6.878839 5.521865 5.606103 0.000000 C12H13N5O6S2 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6906,-1.524,1.0796;3.6645,1.6051,-1.1842;2.3428,-2.8178,.9913;1.4152,-.9079,2.3696;1.4517,3.0518,-.0543;.8544,-2.2175,-1.7735;.2235,1.3161,.6938;-3.2947,.576,2.1113;.1723,-1.5994,.338;-1.2851,-1.5052,-1.4971;-3.3656,-.5518,-1.7192;-2.2709,-.5272,.385;-4.3813,.5257,.1414;2.6523,-.4084,.0452;2.3995,.9283,-.1982;3.8425,-.8873,-.5576;4.4905,.0952,-1.2535;.002,-1.8091,-1.0167;1.2447,1.7472,.208;-2.3433,-.8402,-.9115;-4.3668,.1237,-1.1318;-3.3039,.1765,.8507;-5.5666,.4339,-1.9739;.3603,3.9391,.2654;-2.1449,.2448,2.9268;4.17,-1.9126,-.4746;-.5564,-1.0429,.8037;5.4096,.0093,-1.8139;-6.1408,1.2488,-1.5355;-5.2645,.6764,-2.9935;-6.2058,-.4539,-2.0222;.7022,4.9304,-.0216;-.5322,3.6591,-.2963;.1426,3.899,1.3335;-2.3618,.683,3.898;-1.2358,.671,2.5035;-2.0405,-.8376,3.0174;-1.3943,-1.6896,-2.4858; 0.3025718 0.1378030 0.1265819 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= 644 RedAO= T EigKep= 1.00D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.83D-07 NBFU= 643 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= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1986.99465192961 -1986.99465192931 0.000000000295 -1986.99465193 2 1.981512031733e+03 -1.015380232035e+04 3.447044498053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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 4.4989 275.59 0.0381 0.000 93 101 -0.14967 95 101 0.12224 99 101 0.66849 -1986.82932016 2 Singlet-A 4.5428 272.92 0.0694 0.000 92 101 0.12554 93 101 -0.28341 95 101 0.26368 97 101 -0.20381 98 101 -0.10484 100 101 0.49560 3 Singlet-A 4.6124 268.80 0.0806 0.000 92 101 -0.10325 93 101 0.30073 95 101 -0.37559 99 101 0.19589 100 101 0.43090 4 Singlet-A 4.7138 263.02 0.0040 0.000 93 101 0.13204 94 101 -0.18242 97 101 -0.32213 98 101 0.56923 5 Singlet-A 4.7662 260.13 0.0724 0.000 92 101 0.17660 93 101 -0.10680 96 101 -0.18778 97 101 0.52756 98 101 0.31160 100 101 0.16425 6 Singlet-A 4.8915 253.47 0.0151 0.000 94 101 0.26334 95 101 -0.12710 96 101 0.59815 97 101 0.10024 98 101 0.16296 7 Singlet-A 4.9710 249.41 0.0044 0.000 94 101 0.12600 94 102 0.12070 97 102 -0.12234 98 102 0.62280 98 103 -0.17680 8 Singlet-A 5.0177 247.09 0.0118 0.000 93 101 -0.20035 94 101 0.42980 95 101 -0.29641 96 101 -0.29028 97 101 -0.18084 98 101 0.14393 98 102 -0.13769 9 Singlet-A 5.1036 242.93 0.0035 0.000 92 101 -0.20644 93 101 0.30091 94 101 0.41732 95 101 0.39107 10 Singlet-A 5.2459 236.34 0.0030 0.000 91 101 0.15260 92 101 0.58633 93 101 0.30730 PT20212.600S Fri Apr 1 15:07:19 2022 -89.08962 -88.91859 -19.19917 -19.18719 -19.14216 -19.13269 -19.13225 -19.12012 -14.38373 -14.36704 -14.34280 -14.33261 -14.32821 -10.34095 -10.33978 -10.32858 -10.32085 -10.28049 -10.25317 -10.24907 -10.24424 -10.23769 -10.23211 -10.21373 -10.18297 -8.15001 -8.00425 -6.11327 -6.11200 -6.11136 -5.96707 -5.96313 -5.96055 -1.14379 -1.14098 -1.12254 -1.09071 -1.05455 -1.04764 -1.02909 -0.97988 -0.94420 -0.92885 -0.92664 -0.90091 -0.80109 -0.79662 -0.77570 -0.74721 -0.74313 -0.72053 -0.69745 -0.66100 -0.64495 -0.62944 -0.60506 -0.60258 -0.58797 -0.57387 -0.57183 -0.54768 -0.52617 -0.52018 -0.51589 -0.51257 -0.50630 -0.49531 -0.48662 -0.47490 -0.46850 -0.46100 -0.45940 -0.45653 -0.44870 -0.44366 -0.43437 -0.42975 -0.42793 -0.41290 -0.40939 -0.40361 -0.40166 -0.39347 -0.38461 -0.37488 -0.36538 -0.34869 -0.34602 -0.34129 -0.33737 -0.33201 -0.31926 -0.31106 -0.30648 -0.30481 -0.29926 -0.29248 -0.29047 -0.28349 -0.28081 -0.09833 -0.05980 -0.04620 -0.02033 -0.01376 -0.01149 0.00156 0.00469 0.00580 0.01505 0.01610 0.01927 0.02529 0.02833 0.03019 0.03224 0.03682 0.04061 0.04429 0.04554 0.04936 0.05379 0.05594 0.05975 0.06374 0.07297 0.07461 0.07764 0.08011 0.08199 0.08527 0.08916 0.09141 0.09244 0.09750 0.09930 0.10181 0.10528 0.10856 0.11142 0.11597 0.12004 0.12202 0.12469 0.12973 0.13098 0.13420 0.13854 0.14018 0.14223 0.14597 0.15364 0.15552 0.15892 0.16022 0.16051 0.16197 0.16501 0.16827 0.17345 0.17889 0.18096 0.18759 0.19004 0.19198 0.19526 0.19651 0.20004 0.20026 0.20564 0.20616 0.21178 0.21329 0.21562 0.21687 0.21921 0.22368 0.22813 0.22957 0.23418 0.23794 0.24350 0.24538 0.24709 0.25143 0.25475 0.25584 0.25855 0.26127 0.26401 0.26870 0.27186 0.27246 0.27745 0.28152 0.28519 0.28703 0.29132 0.29444 0.29567 0.29973 0.30564 0.30889 0.31265 0.31520 0.31751 0.32281 0.32389 0.32708 0.32941 0.33039 0.33548 0.34415 0.34854 0.35049 0.35140 0.35430 0.35683 0.36311 0.36855 0.37043 0.37568 0.37587 0.38109 0.38695 0.39037 0.39559 0.39769 0.40184 0.40390 0.40766 0.40993 0.41324 0.41900 0.42471 0.43249 0.43664 0.44016 0.44429 0.44499 0.44719 0.45765 0.46133 0.46561 0.47093 0.47877 0.48534 0.49858 0.50118 0.50874 0.51628 0.52152 0.52729 0.53389 0.53728 0.54624 0.55152 0.55790 0.56430 0.56532 0.57779 0.58170 0.59235 0.59842 0.60628 0.60932 0.61344 0.63314 0.63570 0.63910 0.64322 0.64955 0.65450 0.66315 0.67343 0.67751 0.68274 0.68948 0.69432 0.70696 0.71585 0.72266 0.72394 0.73027 0.73131 0.73696 0.74308 0.74797 0.75424 0.75622 0.76225 0.77502 0.78056 0.78331 0.79233 0.80015 0.80757 0.81554 0.82817 0.83487 0.84560 0.84611 0.85789 0.86753 0.87655 0.88706 0.89371 0.89833 0.90369 0.90610 0.92171 0.92557 0.93497 0.93734 0.94735 0.94918 0.95157 0.95940 0.96178 0.96481 0.97920 0.98886 0.98971 0.99663 1.00672 1.01657 1.01734 1.02493 1.03322 1.03777 1.04370 1.04828 1.05440 1.06005 1.06700 1.07198 1.07573 1.08410 1.08802 1.10406 1.11543 1.12064 1.14338 1.14859 1.15401 1.16516 1.17416 1.18004 1.18182 1.18575 1.20270 1.21301 1.22135 1.22491 1.23628 1.24910 1.25741 1.26074 1.27065 1.27356 1.28309 1.29196 1.30173 1.30719 1.32519 1.33003 1.33792 1.34544 1.35443 1.35827 1.36498 1.37182 1.38543 1.39089 1.39638 1.40919 1.41892 1.42549 1.43404 1.43629 1.45496 1.45944 1.47302 1.48977 1.52160 1.52573 1.53328 1.53490 1.54475 1.55187 1.55931 1.56992 1.57501 1.59436 1.59876 1.60537 1.62887 1.63438 1.63818 1.64062 1.65798 1.65899 1.66601 1.66885 1.68154 1.68394 1.68697 1.69966 1.70436 1.71554 1.71609 1.72781 1.74473 1.74828 1.76383 1.77126 1.77476 1.78375 1.79777 1.79931 1.81188 1.81357 1.82084 1.83989 1.84366 1.85061 1.86191 1.88171 1.89911 1.90805 1.91464 1.92757 1.93124 1.94532 1.96187 1.96911 1.97803 2.00850 2.02614 2.03441 2.03828 2.05514 2.05661 2.06228 2.08172 2.08676 2.09792 2.10639 2.10972 2.12130 2.13834 2.14725 2.15410 2.16683 2.17464 2.19019 2.19663 2.22293 2.25340 2.26882 2.27754 2.30388 2.34076 2.36117 2.39270 2.40174 2.41931 2.42764 2.43333 2.43967 2.45383 2.45468 2.47841 2.49593 2.50283 2.51194 2.51787 2.52060 2.53279 2.53818 2.54300 2.55041 2.56487 2.57135 2.58706 2.59220 2.60031 2.60991 2.63727 2.65927 2.66276 2.68799 2.69816 2.70421 2.71257 2.73638 2.74942 2.75862 2.76330 2.76897 2.77213 2.80030 2.81039 2.81482 2.81798 2.82423 2.83168 2.84801 2.84949 2.86328 2.86866 2.88028 2.88573 2.89689 2.90824 2.91215 2.91609 2.93054 2.94188 2.94824 2.95121 2.97232 2.98049 2.98696 3.00963 3.01486 3.02713 3.03427 3.03949 3.04991 3.06585 3.08571 3.11853 3.12979 3.14764 3.15002 3.18379 3.19586 3.20465 3.22811 3.23130 3.24608 3.30496 3.32186 3.35652 3.36118 3.36820 3.39588 3.41437 3.44575 3.46555 3.50196 3.54272 3.55147 3.55375 3.59666 3.61476 3.62556 3.65497 3.67624 3.69458 3.73532 3.75534 3.77826 3.78620 3.81092 3.82987 3.86077 3.89594 3.92879 3.94216 3.94594 3.96593 3.98717 4.00050 4.01548 4.05206 4.06732 4.10092 4.10695 4.13521 4.36653 4.40239 4.40918 4.45968 4.51636 4.67586 4.75536 4.93789 4.98496 4.99686 5.01624 5.05205 5.07678 5.09358 5.10351 5.11048 5.12834 5.18041 5.21243 5.28297 5.28872 5.32274 5.34136 5.34613 5.39158 5.64193 5.80491 5.83736 5.92123 7.97759 8.21543 17.26162 17.37534 17.43982 17.44344 17.51880 17.59619 23.56766 23.79359 23.80005 23.84755 23.85916 23.86771 23.88394 23.89721 23.92365 23.96601 24.02386 24.12515 35.51613 35.57141 35.62993 35.70188 35.70649 49.88548 49.89743 49.93504 49.95115 50.01666 50.03386 189.14749 189.32982 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 S S O O O O O O N 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 0.571446 -0.226051 -0.089270 -0.168514 -0.101513 -0.211877 -0.229849 -0.116630 -0.424561 -0.395002 -0.041241 -0.243102 -0.125098 -0.935733 0.459899 0.647235 -0.342637 0.122803 -0.220788 0.053829 -0.001010 0.096980 -0.409518 -0.136449 -0.209133 0.175150 0.431766 0.177699 0.168351 0.160536 0.170814 0.164331 0.172986 0.171076 0.164279 0.205469 0.165782 0.347545 -0.00000 -0.0460 4.9287 -2.5152 5.5336 -146.9786 -158.5592 -160.0077 10.9509 -3.0063 0.3218 8.2033 -3.3774 -4.8259 10.9509 -3.0063 0.3218 92.8906 91.4972 22.6153 -27.0517 -13.9115 -83.0688 -22.9165 17.3669 6.1606 12.5687 -7234.7254 -2444.3545 -1797.1341 45.6937 41.8201 67.8189 32.9879 -80.5804 20.3053 -1795.8759 -1556.2451 -756.8635 -41.7187 -4.1434 28.1227 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-04-01T00:00:00.000 0 Electronic spectrum thifensulfuron_methyl CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1986.9946519 RMSD=5.995e-10 PG=C01 [X(C12H13N5O6S2)] 0 -1.725942718 -1.7850893554 -0.2093712774 0 -3.5548589612 2.1093094645 0.3395030122 0 -2.4043302348 -2.8600679313 0.4914684559 0 -1.4777644161 -1.861058504 -1.6419247538 0 -1.3466767705 2.7724151053 -1.3781657617 0 -0.8153317861 -1.0784264413 2.6175521156 0 -0.182862324 0.8472016825 -1.2377166144 0 3.2705472474 -0.5976491503 -2.197412613 0 -0.1868780367 -1.5547402279 0.4533348502 0 1.3300027697 -0.6567190549 2.0003495836 0 3.4376386647 0.2148340048 1.70926852 0 2.2773846616 -0.7183998023 -0.1372375468 0 4.4178858728 0.2498568388 -0.4569656014 0 -2.6285137323 -0.2802636539 0.1910481192 0 -2.3376176614 1.0031751089 -0.2309423995 0 -3.8095224866 -0.3756254832 0.9691140973 0 -4.4124681248 0.8410380181 1.1288261878 0 0.021589267 -1.1059135159 1.7430435863 0 -1.1779678067 1.492211713 -0.9960123785 0 2.3838368643 -0.3846270229 1.1517066688 0 4.4347992893 0.4972680476 0.8550371246 0 3.3107873466 -0.3546696157 -0.8980921271 0 5.6675982243 1.1259733864 1.4295261894 0 -0.2460440015 3.3647310096 -2.0982459943 0 2.0881114418 -1.2338557067 -2.7394091392 0 -4.1627915233 -1.3064672765 1.3864292803 0 0.5390827212 -1.3100079608 -0.2326476632 0 -5.3149649521 1.0622503162 1.6789996266 0 6.2459612913 1.616559781 0.6480724176 0 5.4037475067 1.8315144012 2.2183222551 0 6.2876041828 0.344223316 1.8807426972 0 -0.5559841259 4.3854384832 -2.3081791543 0 0.6572234624 3.3518567082 -1.4863975439 0 -0.0634596912 2.8175704332 -3.0240332491 0 2.2839429204 -1.3139593383 -3.8059318336 0 1.2029199754 -0.6266691117 -2.5522725137 0 1.9562342606 -2.2263824877 -2.3055450395 0 1.4663993561 -0.3562050354 2.9566680311 Gaussian 16 1-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7259,-1.7851,-.2094;-3.5549,2.1093,.3395;-2.4043,-2.8601,.4915;-1.4778,-1.8611,-1.6419;-1.3467,2.7724,-1.3782;-.8153,-1.0784,2.6176;-.1829,.8472,-1.2377;3.2705,-.5976,-2.1974;-.1869,-1.5547,.4533;1.33,-.6567,2.0004;3.4376,.2148,1.7093;2.2774,-.7184,-.1372;4.4179,.2499,-.457;-2.6285,-.2803,.191;-2.3376,1.0032,-.2309;-3.8095,-.3756,.9691;-4.4125,.841,1.1288;.0216,-1.1059,1.743;-1.178,1.4922,-.996;2.3838,-.3846,1.1517;4.4348,.4973,.855;3.3108,-.3547,-.8981;5.6676,1.126,1.4295;-.246,3.3647,-2.0982;2.0881,-1.2339,-2.7394;-4.1628,-1.3065,1.3864;.5391,-1.31,-.2326;-5.315,1.0622,1.679;6.246,1.6166,.6481;5.4037,1.8315,2.2183;6.2876,.3442,1.8807;-.556,4.3854,-2.3082;.6572,3.3519,-1.4864;-.0635,2.8176,-3.024;2.2839,-1.314,-3.8059;1.2029,-.6267,-2.5523;1.9562,-2.2264,-2.3055;1.4664,-.3562,2.9567; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point thifensulfuron_methyl CONF32 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 32 32 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1258 A 1108 A 1108 1621 1258 100 100 2738.2974242644 38 38 38 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 -0.0462856248 0.000000 4.337342 0.000000 1.451539 5.103089 0.000000 1.455875 4.899408 2.531385 0.000000 4.720251 2.875094 6.028186 4.642826 0.000000 3.052881 4.780813 3.196779 4.381150 5.574681 0.000000 3.219868 3.930763 4.654981 3.028998 2.254027 4.355589 0.000000 5.507017 7.768509 6.674792 4.944819 5.774708 6.333201 3.864537 0.000000 1.691437 4.978103 2.573408 2.479986 4.839814 2.303403 2.937515 4.460524 0.000000 3.936355 5.854161 4.590938 4.753962 5.507989 2.271835 3.877578 4.624977 2.345341 0.000000 5.860328 7.372945 6.713171 6.300874 6.242047 4.537098 4.710906 3.993771 4.224439 2.299231 0.000000 4.143629 6.499099 5.186566 4.203677 5.182616 4.157329 3.116886 2.290256 2.668489 2.338935 2.372066 0.000000 6.476800 8.225362 7.557367 6.373287 6.359410 6.213177 4.704602 2.250291 5.028824 4.049111 2.377957 2.370969 0.000000 1.799853 2.567141 2.606895 2.680098 3.663930 3.132509 3.048566 6.372158 2.766707 4.368655 6.272824 4.936352 7.095963 0.000000 2.854651 1.740867 3.930773 3.306668 2.329870 3.842439 2.383462 6.154767 3.411282 4.602755 6.143247 4.926545 6.801132 1.381996 0.000000 2.777899 2.576076 2.893988 3.802779 4.635244 3.489478 4.417926 7.759096 3.844463 5.249493 7.308749 6.196124 8.373481 1.417484 2.346855 0.000000 3.988074 1.722509 4.258759 4.857044 4.406166 4.340511 4.846662 8.494846 4.904249 5.998233 7.896406 6.984905 8.991072 2.306347 2.486014 1.367231 0.000000 2.706856 5.009847 3.244778 3.778401 5.162900 1.210767 3.569508 5.132373 1.381395 1.407099 3.662637 2.962134 5.099566 3.180163 3.729709 3.976142 4.881470 0.000000 3.414642 2.795357 4.760137 3.428046 1.346635 4.449442 1.210245 5.059661 3.516644 4.459373 5.500369 4.190914 5.757395 2.579703 1.472846 3.778309 3.924405 3.961265 0.000000 4.550178 6.492111 5.430494 4.989608 5.503081 3.586745 3.716812 3.471057 2.909547 1.380143 1.334439 1.335707 2.669785 5.104646 5.111736 6.196057 6.905979 2.539714 4.563077 0.000000 6.655589 8.166951 7.627423 6.837758 6.602193 5.757877 5.081818 3.445544 5.072672 3.504738 1.343060 2.667751 1.335234 7.136934 6.877567 8.291188 8.858176 4.778616 5.993284 2.252154 0.000000 5.281012 7.398644 6.393002 5.074714 5.630373 5.468861 3.710179 1.322457 3.937028 3.523593 2.671845 1.333837 1.336305 6.038796 5.847505 7.361094 8.073834 4.284716 4.854841 2.249847 2.250036 0.000000 8.113243 9.338566 9.051216 8.331409 7.732655 6.949760 6.435821 4.676688 6.512608 4.724253 2.425108 4.165334 2.426564 8.505105 8.176535 9.606383 10.088575 6.079229 7.271805 3.625215 1.498366 3.628315 0.000000 5.681426 4.297320 7.079050 5.388343 1.442479 6.504190 2.661289 5.298746 5.542135 5.954366 6.163484 5.185094 5.843670 4.919656 3.665849 6.008106 5.843125 5.900322 2.364261 5.615706 6.233339 5.284445 7.240744 0.000000 4.609985 7.245659 5.767596 3.783296 5.449859 6.095176 3.426836 1.447989 3.933466 4.834576 4.869359 2.659477 3.583127 5.634134 5.557319 7.019387 7.843849 4.937536 4.597624 3.993673 4.628583 2.378729 5.980095 5.196765 0.000000 2.951930 3.623971 2.511337 4.085079 5.675453 3.573955 5.231087 8.282564 4.091478 5.565057 7.757907 6.644039 8.913376 2.199099 3.358809 1.079545 2.177264 4.204336 4.734744 6.615378 8.800819 7.872696 10.126954 7.021678 7.490100 0.000000 2.314430 5.364648 3.404513 2.521387 4.640526 3.164128 2.486950 3.439281 1.028341 2.457360 3.807599 1.838694 4.186718 3.357612 3.691372 4.607349 5.567627 2.052513 3.373933 2.485133 4.430114 3.006299 5.915953 5.094121 2.947735 4.972831 0.000000 4.955236 2.447153 5.026590 5.856482 5.293225 5.070510 5.906941 9.565190 5.886270 6.871224 8.793583 8.007072 9.997535 3.351621 3.537791 2.199496 1.079873 5.760542 4.945230 7.851308 9.800817 9.113324 10.985581 6.727775 8.921882 2.650269 6.599385 0.000000 8.709631 9.818049 9.741266 8.774614 7.942908 7.810484 6.743729 4.674676 7.174712 5.582392 3.313253 4.671012 2.535911 9.086425 8.650245 10.255956 10.697414 6.881397 7.604814 4.378858 2.139148 3.858966 1.088967 7.262541 6.073518 10.836577 6.473711 11.620029 0.000000 8.354999 9.157716 9.271410 8.711590 7.706377 6.877797 6.642536 5.472668 6.770302 4.778516 2.595838 4.671709 3.260480 8.549074 8.161726 9.555958 9.926033 6.149959 7.332534 3.894716 2.139537 4.344182 1.090690 7.273490 6.705896 10.102358 6.288194 10.759806 1.794774 0.000000 8.550993 10.117560 9.367352 8.807576 8.648633 7.281382 7.200327 5.159565 6.896555 5.059052 2.858050 4.613380 2.994934 9.096275 8.904374 10.163721 10.737958 6.433102 8.082596 4.037588 2.123295 4.131805 1.095051 8.224620 6.439866 10.591501 6.344163 11.626516 1.772019 1.762724 0.000000 6.621874 4.602633 7.984471 6.349197 2.022860 7.360972 3.715404 6.283771 6.561092 6.895195 7.034405 6.228172 6.728255 5.684214 4.350728 6.632789 6.264842 6.848426 3.237191 6.585354 7.073311 6.277650 7.957860 1.087188 6.225244 7.684854 6.159960 7.041951 7.916601 7.907600 8.984052 0.000000 5.805040 4.755994 7.202296 5.635321 2.088799 6.215966 2.653466 4.788904 5.343198 5.355251 5.271044 4.583900 4.982441 5.177083 4.007686 6.314703 6.232606 5.541213 2.658324 4.888977 5.282147 4.596286 6.209752 1.091062 4.964498 7.292850 4.828957 7.136461 6.229062 6.210143 7.216972 1.793178 0.000000 5.645410 4.899477 7.076299 5.079375 2.087478 6.897216 2.662243 4.843824 5.587882 6.265529 6.437086 5.129934 5.767621 5.149061 4.033011 6.338352 6.329834 6.174624 2.666753 5.803459 6.376937 5.095908 7.452564 1.090781 4.596120 7.298246 5.019143 7.264845 7.398350 7.638387 8.397040 1.792551 1.780216 0.000000 5.407069 7.936939 6.545075 4.374093 5.981129 7.135974 4.165510 2.018371 4.929938 5.920715 5.838292 3.716726 4.267881 6.416900 6.285577 7.798196 8.592891 5.996053 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4.273283 4.709468 6.506150 5.796731 5.920848 3.455632 7.044952 5.662652 4.564426 4.989211 7.368299 5.843400 6.941333 6.878839 5.521865 5.606103 0.000000 C12H13N5O6S2 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6906,-1.524,1.0796;3.6645,1.6051,-1.1842;2.3428,-2.8178,.9913;1.4152,-.9079,2.3696;1.4517,3.0518,-.0543;.8544,-2.2175,-1.7735;.2235,1.3161,.6938;-3.2947,.576,2.1113;.1723,-1.5994,.338;-1.2851,-1.5052,-1.4971;-3.3656,-.5518,-1.7192;-2.2709,-.5272,.385;-4.3813,.5257,.1414;2.6523,-.4084,.0452;2.3995,.9283,-.1982;3.8425,-.8873,-.5576;4.4905,.0952,-1.2535;.002,-1.8091,-1.0167;1.2447,1.7472,.208;-2.3433,-.8402,-.9115;-4.3668,.1237,-1.1318;-3.3039,.1765,.8507;-5.5666,.4339,-1.9739;.3603,3.9391,.2654;-2.1449,.2448,2.9268;4.17,-1.9126,-.4746;-.5564,-1.0429,.8037;5.4096,.0093,-1.8139;-6.1408,1.2488,-1.5355;-5.2645,.6764,-2.9935;-6.2058,-.4539,-2.0222;.7022,4.9304,-.0216;-.5322,3.6591,-.2963;.1426,3.899,1.3335;-2.3618,.683,3.898;-1.2358,.671,2.5035;-2.0405,-.8376,3.0174;-1.3943,-1.6896,-2.4858; 0.3025718 0.1378030 0.1265819 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= 1108 RedAO= T EigKep= 2.67D-06 NBF= 1108 NBsUse= 1106 1.00D-06 EigRej= 6.04D-07 NBFU= 1106 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= 1226 1223 1224 1226 1226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1986.99864036058 -1987.14001398094 -0.141373620358 -1987.13521016826 0.004803812681 -1987.14306768251 -0.007857514247 -1987.14327489675 -0.000207214242 -1987.14330010468 -0.000025207934 -1987.14330615840 -0.000006053720 -1987.14330665875 -0.000000500350 -1987.14330672230 -0.000000063544 -1987.14330673143 -0.000000009127 -1987.14330673205 -0.000000000627 -1987.14330673188 0.000000000169 -1987.14330673200 -0.000000000116 -1987.14330673 13 1.980916079230e+03 -1.015438644796e+04 3.448075923359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321434430 LenY= 11319850608 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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1.46618 1.47006 1.47482 1.48515 1.49142 1.49517 1.50464 1.50620 1.51666 1.51813 1.52482 1.53868 1.54973 1.55219 1.55626 1.56351 1.57602 1.58148 1.58722 1.59013 1.60605 1.61060 1.61483 1.61887 1.63030 1.63540 1.64144 1.64571 1.65743 1.66170 1.67524 1.67886 1.69420 1.69483 1.70346 1.71649 1.71885 1.73464 1.73580 1.74755 1.76044 1.76138 1.77856 1.78408 1.80017 1.80920 1.81807 1.82315 1.82771 1.83519 1.84358 1.85016 1.86062 1.86887 1.87649 1.88323 1.90382 1.91322 1.91911 1.92532 1.92664 1.93315 1.93822 1.94209 1.94938 1.95417 1.96250 1.96714 1.97424 1.98053 1.98846 1.99000 2.00050 2.00382 2.00647 2.01939 2.02319 2.02747 2.03959 2.04615 2.05157 2.05496 2.05714 2.06526 2.07916 2.08721 2.09485 2.09990 2.10872 2.11163 2.11852 2.12304 2.13065 2.13871 2.15225 2.16171 2.17075 2.17788 2.18289 2.18734 2.19979 2.21369 2.22215 2.23462 2.24938 2.25840 2.26240 2.28236 2.28586 2.29155 2.29988 2.31452 2.31702 2.32772 2.33454 2.35302 2.35853 2.36734 2.37547 2.38609 2.39966 2.40891 2.42146 2.43979 2.44918 2.45224 2.46753 2.47462 2.49343 2.49493 2.50887 2.51850 2.53237 2.55478 2.57331 2.58002 2.58890 2.59937 2.61127 2.62364 2.64236 2.66505 2.67482 2.69934 2.70146 2.71548 2.72550 2.73431 2.75160 2.75931 2.76692 2.76972 2.78068 2.78658 2.79271 2.81141 2.81624 2.82030 2.82568 2.83113 2.84087 2.84894 2.85895 2.86744 2.87817 2.88112 2.89686 2.90181 2.90935 2.91651 2.92068 2.93040 2.93509 2.94186 2.94974 2.95425 2.96369 2.96449 2.97788 2.98956 2.99245 2.99869 2.99935 3.00864 3.01481 3.01671 3.02581 3.03759 3.04864 3.05368 3.06032 3.06454 3.07999 3.10137 3.10191 3.11515 3.12225 3.13567 3.14929 3.16463 3.17108 3.17960 3.18559 3.19519 3.20671 3.21745 3.22015 3.22971 3.23320 3.25126 3.25572 3.26598 3.27333 3.28072 3.28878 3.29531 3.30595 3.31275 3.31802 3.33378 3.33735 3.35483 3.35946 3.36854 3.37331 3.38735 3.39187 3.40718 3.41562 3.42831 3.43492 3.44689 3.45383 3.46689 3.47165 3.47871 3.48666 3.49437 3.50690 3.51801 3.52038 3.52606 3.52816 3.53543 3.55521 3.56088 3.56546 3.56793 3.57643 3.58365 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4.88948 4.91155 4.91844 4.93533 4.95599 4.97623 4.99205 4.99580 5.00457 5.04044 5.04458 5.04953 5.06198 5.07423 5.08444 5.09369 5.09645 5.10442 5.11796 5.12615 5.13651 5.15061 5.16117 5.16626 5.17397 5.18606 5.19313 5.20225 5.21521 5.23146 5.24232 5.25773 5.27065 5.29260 5.31799 5.32782 5.33792 5.35550 5.37489 5.38778 5.40773 5.42073 5.42917 5.44329 5.45322 5.47402 5.47813 5.49934 5.51904 5.52938 5.53674 5.55639 5.57519 5.59382 5.62128 5.62762 5.62805 5.64648 5.66224 5.67576 5.69008 5.69301 5.72561 5.74043 5.74190 5.74661 5.76321 5.77525 5.77909 5.81353 5.82024 5.85720 5.86516 5.88414 5.89740 5.91724 5.92971 5.94254 5.98381 5.99484 6.00170 6.04447 6.06414 6.11692 6.14465 6.15822 6.19916 6.21869 6.25670 6.32933 6.33863 6.36824 6.37264 6.38486 6.46538 6.53099 6.58125 6.63800 6.67710 6.82948 6.97166 6.99583 7.01335 7.02036 7.07577 7.11899 7.13697 7.14260 7.15543 7.18753 7.22560 7.24610 7.25155 7.25960 7.28475 7.28943 7.31571 7.32495 7.34108 7.35609 7.36372 7.36707 7.36964 7.38151 7.39261 7.40845 7.42819 7.43784 7.45503 7.49144 7.49373 7.49592 7.56853 7.58700 7.58926 7.61771 7.65377 7.71346 7.71928 7.81938 7.82721 7.85880 7.89968 7.91631 7.92510 7.93569 7.93992 7.98446 7.99493 8.01384 8.02982 8.05873 8.07721 8.09583 8.15891 8.19158 8.19625 8.22043 8.23873 8.27953 8.35345 8.43767 8.46473 8.51305 8.53135 8.71996 9.21082 10.31081 10.34134 10.36715 10.40854 10.44164 10.48457 10.50119 10.54246 10.57341 10.63734 10.66300 10.68520 10.71311 10.72286 10.75204 10.89979 10.97988 11.05496 11.17033 11.20980 11.27602 11.30991 11.45939 11.51833 11.78817 14.35120 14.37337 14.38769 14.39352 14.39522 14.40799 14.41418 14.42650 14.44831 14.45100 14.46584 14.48442 14.49043 14.50113 14.50314 14.51405 14.53723 14.53852 14.66449 14.69822 14.70383 14.78018 14.81899 14.88160 14.92971 15.02762 15.08019 15.09517 15.10457 15.22112 17.42782 17.86969 17.93034 17.97019 18.00152 18.29000 23.98543 24.28661 24.29576 24.40230 24.73942 25.02453 25.10792 25.16223 25.18226 25.24320 25.38013 25.52696 35.97592 36.12620 36.29261 36.29841 36.42774 50.08796 50.19313 50.22192 50.28328 50.48066 50.49789 189.62710 190.24568 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 S S O O O O O O N 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 1.142328 -0.177356 -0.566076 -0.559682 -0.529667 -0.731101 -0.584219 -0.626907 -0.615682 -0.986307 -0.958199 -0.921561 -1.002195 -0.068322 0.385257 0.168338 -0.487481 1.338095 0.472090 1.357816 0.622940 1.237275 -0.235281 -0.038155 -0.188133 0.181697 0.409150 0.166120 0.155165 0.153283 0.163423 0.148896 0.171165 0.166935 0.150582 0.253892 0.180838 0.251040 -0.00000 -0.1244 4.8106 -2.3741 5.3660 -146.0746 -157.3856 -158.8834 10.6456 -3.0665 0.3731 8.0399 -3.2711 -4.7689 10.6456 -3.0665 0.3731 89.1819 86.2943 24.3394 -24.7035 -13.5296 -79.2718 -22.8281 16.9642 6.3430 12.0502 -7215.2051 -2430.7964 -1789.3093 36.4478 39.2930 64.9224 28.6227 -78.3705 18.9728 -1784.2165 -1548.0466 -753.7872 -38.6889 -3.5779 25.9977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-04-01T00:00:00.000 0 Single Point thifensulfuron_methyl CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.1433067 RMSD=2.903e-09 Dipole=0.1218404,2.1063746,-0.0728784 Quadrupole=5.4570528,-2.3344958,-3.1225571,-8.355908,1.5590703,-0.533225 PG=C01 [X(C12H13N5O6S2)] 0 -1.725942718 -1.7850893554 -0.2093712774 0 -3.5548589612 2.1093094645 0.3395030122 0 -2.4043302348 -2.8600679313 0.4914684559 0 -1.4777644161 -1.861058504 -1.6419247538 0 -1.3466767705 2.7724151053 -1.3781657617 0 -0.8153317861 -1.0784264413 2.6175521156 0 -0.182862324 0.8472016825 -1.2377166144 0 3.2705472474 -0.5976491503 -2.197412613 0 -0.1868780367 -1.5547402279 0.4533348502 0 1.3300027697 -0.6567190549 2.0003495836 0 3.4376386647 0.2148340048 1.70926852 0 2.2773846616 -0.7183998023 -0.1372375468 0 4.4178858728 0.2498568388 -0.4569656014 0 -2.6285137323 -0.2802636539 0.1910481192 0 -2.3376176614 1.0031751089 -0.2309423995 0 -3.8095224866 -0.3756254832 0.9691140973 0 -4.4124681248 0.8410380181 1.1288261878 0 0.021589267 -1.1059135159 1.7430435863 0 -1.1779678067 1.492211713 -0.9960123785 0 2.3838368643 -0.3846270229 1.1517066688 0 4.4347992893 0.4972680476 0.8550371246 0 3.3107873466 -0.3546696157 -0.8980921271 0 5.6675982243 1.1259733864 1.4295261894 0 -0.2460440015 3.3647310096 -2.0982459943 0 2.0881114418 -1.2338557067 -2.7394091392 0 -4.1627915233 -1.3064672765 1.3864292803 0 0.5390827212 -1.3100079608 -0.2326476632 0 -5.3149649521 1.0622503162 1.6789996266 0 6.2459612913 1.616559781 0.6480724176 0 5.4037475067 1.8315144012 2.2183222551 0 6.2876041828 0.344223316 1.8807426972 0 -0.5559841259 4.3854384832 -2.3081791543 0 0.6572234624 3.3518567082 -1.4863975439 0 -0.0634596912 2.8175704332 -3.0240332491 0 2.2839429204 -1.3139593383 -3.8059318336 0 1.2029199754 -0.6266691117 -2.5522725137 0 1.9562342606 -2.2263824877 -2.3055450395 0 1.4663993561 -0.3562050354 2.9566680311