Gaussian 16 GINC-BELVIS19 APULGAR Optimization oxycarborxin CONF3 octanol EM64L-G16RevC.01 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 70 70 482 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C12H13NO4S)] C1[X(C12H13NO4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 254.19769999999983 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;6;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6169,1.2757,-.2972;-3.5589,-.9972,.4424;-1.2845,2.0512,.9022;-.9717,1.6676,-1.5466;.3839,-1.7976,-.9906;1.0261,-.0597,.3295;-3.3831,1.2437,-.488;-1.2971,-.4303,-.0201;-3.9492,.3637,.598;-2.2898,-1.3186,.2366;.1093,-.8467,-.2847;-2.087,-2.7947,.3107;2.4197,-.0541,.1717;3.0878,1.099,.5882;3.1557,-1.121,-.3422;4.4651,1.1887,.4921;4.5372,-1.0137,-.4381;5.2012,.1314,-.0265;-3.6204,.8767,-1.4873;-3.7444,2.2683,-.385;-3.6481,.7107,1.5901;-5.0355,.3703,.5538;-2.8581,-3.2431,.9345;-1.1155,-3.0587,.7189;-2.1594,-3.2338,-.6853;.6755,.646,.9616;2.5236,1.9349,.9859;2.6753,-2.0328,-.6575;4.9614,2.0928,.8202;5.0978,-1.8496,-.8369;6.2782,.1989,-.105; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3047037/Gau-3274.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3047037/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/oxycarborxin/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 oxycarborxin CONF3 octanol 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 1 1 2 2 5 6 6 6 7 7 7 8 8 9 9 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 3 4 7 8 9 10 11 11 13 26 9 19 20 10 11 21 22 12 23 24 25 14 15 16 27 17 28 18 29 18 30 31 1.4664 1.4597 1.7767 1.7578 1.4243 1.3253 1.2157 1.3554 1.4025 1.0102 1.5081 1.0907 1.0913 1.3566 1.4904 1.0934 1.0872 1.4918 1.0885 1.0863 1.0909 1.3963 1.3942 1.3836 1.0841 1.389 1.0778 1.3888 1.0823 1.3863 1.0825 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 9 11 11 13 1 1 1 9 9 19 1 1 10 2 2 2 7 7 21 2 2 8 5 5 6 10 10 10 23 23 24 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 8 7 8 8 10 13 26 26 9 19 20 19 20 20 10 11 11 7 21 22 21 22 22 8 12 12 6 8 8 23 24 25 24 25 25 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 117.2535 108.8279 110.0659 110.6248 108.3638 100.3854 120.7408 128.5704 117.0211 114.3631 107.8403 108.7103 107.5781 112.4446 110.8275 109.2902 122.1563 114.51 122.7616 112.0866 109.0789 105.9747 111.3996 110.0171 108.0654 124.8404 111.2526 123.9049 124.3627 122.3292 113.3071 109.8562 112.3734 110.1156 108.5481 108.0864 107.74 116.434 124.2595 119.2953 120.6068 119.8163 119.5761 119.4344 121.327 119.2354 120.2785 119.3136 120.4071 121.3113 118.7454 119.9418 119.0719 120.4768 120.451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 3 4 4 4 8 8 8 3 3 4 4 7 7 10 10 10 9 9 13 13 26 26 11 11 26 26 1 1 1 19 19 19 20 20 20 1 1 11 11 1 1 10 10 2 2 2 8 8 8 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 7 21 22 8 12 5 8 5 8 14 15 14 15 2 21 22 2 21 22 2 21 22 2 12 2 12 5 6 5 6 23 24 25 23 24 25 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 -70.9411 166.8874 48.6475 158.8722 36.7007 -81.5391 44.5915 -77.58 164.1801 102.6976 -85.7558 -127.8873 43.6593 -11.9004 159.6462 49.0437 -74.805 169.0709 -9.1282 171.3805 8.3249 -171.3143 -174.2813 6.0795 160.7086 -20.5216 -16.7427 162.027 -66.0099 56.5308 176.3488 53.8283 176.369 -63.8129 176.4819 -60.9774 58.8406 -7.2892 172.1394 -178.1369 1.2918 -129.2923 50.3553 42.1969 -138.1555 -25.5809 -146.5377 93.3518 154.9222 33.9655 -86.145 178.9488 -1.377 0.1147 179.7889 -179.1437 0.1953 -0.4068 178.9321 0.2626 179.9415 -179.4124 0.2666 0.3323 179.8779 -179.0206 0.525 -0.3397 179.8687 179.9849 0.1932 0.0421 179.8338 -179.4981 0.2936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 500 A 482 A 766 500 1507.2385651644 31 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= 482 RedAO= T EigKep= 1.94D-06 NBF= 482 NBsUse= 481 1.00D-06 EigRej= 6.17D-07 NBFU= 481 Berny optimization. local minimum Step number 23 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00161 0.00475 0.01001 0.01130 0.01418 0.01507 0.01810 0.01908 0.02069 0.02160 0.02221 0.02231 0.02248 0.02252 0.02262 0.02278 0.02297 0.02451 0.03950 0.04800 0.05286 0.05494 0.05907 0.06988 0.07217 0.07542 0.07642 0.09578 0.09689 0.11541 0.12024 0.12359 0.13724 0.15614 0.15897 0.15964 0.16006 0.16011 0.16046 0.16114 0.16184 0.16423 0.19537 0.21301 0.21931 0.22051 0.22869 0.23577 0.24172 0.24651 0.24914 0.26115 0.27074 0.28378 0.30313 0.32635 0.33428 0.34107 0.34498 0.34661 0.34707 0.34861 0.35009 0.35182 0.35633 0.35709 0.35726 0.35761 0.35902 0.36343 0.37536 0.42311 0.42847 0.43646 0.46171 0.46602 0.47304 0.47699 0.49881 0.50548 0.53376 0.56395 0.65736 0.82696 0.90524 0.99010 -1.00084283e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.80148 2.78964 3.40369 3.36587 2.73009 2.54002 2.31965 2.57645 2.67066 1.91577 2.85898 2.06155 2.06297 2.57270 2.83759 2.06675 2.05672 2.82447 2.06380 2.05297 2.06882 2.65191 2.64720 2.62613 2.05119 2.63611 2.03811 2.63794 2.04927 2.63287 2.04965 2.04862 2.03346 1.90726 1.92159 1.92198 1.90010 1.75968 2.10039 2.25704 2.02976 1.99603 1.88797 1.87094 1.85803 1.96492 1.94535 1.93130 2.12404 2.00648 2.14718 1.95322 1.88994 1.83690 1.95175 1.92209 1.90588 2.18887 1.92356 2.17072 2.17402 2.12884 1.98030 1.89918 1.96540 1.89994 1.92036 1.88658 1.89073 2.03300 2.16374 2.08640 2.10086 2.08733 2.09499 2.08365 2.10031 2.09922 2.09994 2.08340 2.09985 2.11504 2.07384 2.09430 2.08046 2.10072 2.10200 -1.26563 2.89444 0.82702 2.76299 0.63986 -1.42756 0.75800 -1.36512 2.85064 1.81830 -1.43244 -2.21599 0.81647 -0.19465 2.83781 0.88717 -1.27196 2.97473 -0.20579 2.94487 0.09320 -3.04010 -3.01791 0.13197 -3.08123 0.06973 0.03036 -3.10186 -1.14375 0.98023 3.10265 0.92034 3.04432 -1.11644 3.10251 -1.05670 1.06573 -0.10295 3.02833 -3.12649 0.00479 -2.23624 0.89730 0.79459 -2.35505 -0.73039 -2.86431 1.32188 2.42015 0.28623 -1.81076 -3.13538 0.00256 -0.00272 3.13523 3.13221 -0.00910 0.00026 -3.14105 0.00199 -3.14141 -3.13593 0.00385 0.00297 -3.13992 -3.13891 0.00139 0.00119 -3.14118 -3.13857 0.00224 -0.00370 3.13868 3.13921 -0.00160 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00005 0.00001 0.00005 0.00001 0.00005 0.00001 0.00007 0.00007 0.00008 -0.00005 0.00001 0.00014 0.00014 0.00005 0.00005 0.00016 0.00016 0.00026 0.00025 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00009 0.00004 -0.00004 -0.00004 -0.00004 -0.00008 -0.00009 -0.00005 -0.00006 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 2.80148 2.78964 3.40370 3.36589 2.73010 2.54002 2.31965 2.57645 2.67066 1.91576 2.85896 2.06155 2.06297 2.57270 2.83756 2.06675 2.05673 2.82447 2.06380 2.05297 2.06882 2.65190 2.64720 2.62613 2.05119 2.63610 2.03811 2.63793 2.04927 2.63288 2.04965 2.04862 2.03346 1.90726 1.92158 1.92198 1.90010 1.75969 2.10038 2.25703 2.02978 1.99603 1.88797 1.87094 1.85803 1.96492 1.94537 1.93130 2.12403 2.00648 2.14719 1.95321 1.88994 1.83691 1.95175 1.92210 1.90588 2.18887 1.92356 2.17072 2.17401 2.12884 1.98031 1.89918 1.96541 1.89994 1.92036 1.88658 1.89072 2.03301 2.16373 2.08641 2.10086 2.08734 2.09498 2.08365 2.10031 2.09922 2.09994 2.08339 2.09985 2.11505 2.07384 2.09430 2.08046 2.10072 2.10200 -1.26566 2.89441 0.82700 2.76296 0.63984 -1.42757 0.75797 -1.36515 2.85062 1.81835 -1.43243 -2.21594 0.81647 -0.19460 2.83782 0.88724 -1.27189 2.97481 -0.20584 2.94489 0.09334 -3.03996 -3.01787 0.13201 -3.08107 0.06988 0.03062 -3.10161 -1.14376 0.98021 3.10263 0.92033 3.04430 -1.11646 3.10250 -1.05671 1.06571 -0.10296 3.02825 -3.12646 0.00475 -2.23628 0.89726 0.79451 -2.35513 -0.73044 -2.86437 1.32182 2.42017 0.28624 -1.81075 -3.13537 0.00258 -0.00270 3.13525 3.13221 -0.00912 0.00024 -3.14108 0.00199 -3.14141 -3.13595 0.00384 0.00297 -3.13991 -3.13888 0.00141 0.00119 -3.14117 -3.13858 0.00224 -0.00369 3.13867 3.13921 -0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000656 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.517905e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 5 6 6 6 7 7 7 8 8 9 9 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 3 4 7 8 9 10 11 11 13 26 9 19 20 10 11 21 22 12 23 24 25 14 15 16 27 17 28 18 29 18 30 31 1.4825 1.4762 1.8012 1.7811 1.4447 1.3441 1.2275 1.3634 1.4133 1.0138 1.5129 1.0909 1.0917 1.3614 1.5016 1.0937 1.0884 1.4946 1.0921 1.0864 1.0948 1.4033 1.4008 1.3897 1.0854 1.395 1.0785 1.3959 1.0844 1.3933 1.0846 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 9 11 11 13 1 1 1 9 9 19 1 1 10 2 2 2 7 7 21 2 2 8 5 5 6 10 10 10 23 23 24 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 8 7 8 8 10 13 26 26 9 19 20 19 20 20 10 11 11 7 21 22 21 22 22 8 12 12 6 8 8 23 24 25 24 25 25 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 116.5087 109.278 110.099 110.1214 108.8675 100.8223 120.3432 129.3191 116.2965 114.3641 108.1728 107.197 106.4574 112.5818 111.4603 110.6556 121.6984 114.9631 123.0243 111.9113 108.2857 105.2468 111.827 110.1275 109.199 125.413 110.2119 124.3729 124.5621 121.9735 113.4626 108.815 112.6089 108.8584 110.0283 108.0933 108.3308 116.4825 123.9732 119.5422 120.3704 119.5952 120.0341 119.3846 120.3387 120.2767 120.3175 119.37 120.3124 121.1831 118.8223 119.9946 119.2018 120.3624 120.4358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 3 3 4 4 4 8 8 8 3 3 4 4 7 7 10 10 10 9 9 13 13 26 26 11 11 26 26 1 1 1 19 19 19 20 20 20 1 1 11 11 1 1 10 10 2 2 2 8 8 8 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 7 21 22 8 12 5 8 5 8 14 15 14 15 2 21 22 2 21 22 2 21 22 2 12 2 12 5 6 5 6 23 24 25 23 24 25 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 -72.515 165.839 47.3847 158.3074 36.6614 -81.7929 43.4302 -78.2158 163.3299 104.1807 -82.0726 -126.9667 46.78 -11.1524 162.5944 50.8313 -72.878 170.4397 -11.7909 168.7288 5.3399 -174.1852 -172.9138 7.5611 -176.5416 3.9952 1.7397 -177.7235 -65.5323 56.1629 177.7688 52.7317 174.4269 -63.9672 177.7606 -60.5442 61.0617 -5.8985 173.5107 -179.1348 0.2745 -128.1272 51.4118 45.5268 -134.9342 -41.8485 -164.113 75.7379 138.6645 16.4001 -103.749 -179.6439 0.1469 -0.1556 179.6352 179.4624 -0.5213 0.0147 -179.969 0.1141 -179.9897 -179.6758 0.2204 0.1701 -179.9043 -179.8461 0.0795 0.0684 -179.9765 -179.8268 0.1283 -0.2119 179.833 179.8633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0330154721 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.19769999999983 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;6;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6169,1.2757,-.2972;-3.5589,-.9972,.4424;-1.2845,2.0512,.9022;-.9717,1.6676,-1.5466;.3839,-1.7976,-.9906;1.0261,-.0597,.3295;-3.3831,1.2437,-.488;-1.2971,-.4303,-.0201;-3.9492,.3637,.598;-2.2898,-1.3186,.2366;.1093,-.8467,-.2847;-2.087,-2.7947,.3107;2.4197,-.0541,.1717;3.0878,1.099,.5882;3.1557,-1.121,-.3422;4.4651,1.1887,.4921;4.5372,-1.0138,-.4381;5.2012,.1314,-.0265;-3.6204,.8767,-1.4873;-3.7444,2.2683,-.385;-3.6481,.7107,1.5901;-5.0355,.3703,.5538;-2.8581,-3.243,.9346;-1.1155,-3.0587,.7189;-2.1594,-3.2338,-.6853;.6755,.646,.9616;2.5236,1.9349,.9859;2.6753,-2.0328,-.6575;4.9614,2.0927,.8202;5.0978,-1.8496,-.8369;6.2782,.1989,-.105; 0.000000 3.079722 0.000000 1.466388 3.831056 0.000000 1.459735 4.213166 2.498309 0.000000 3.732237 4.270829 4.602160 3.762237 0.000000 3.026831 4.681250 3.181700 3.239528 2.274931 0.000000 1.776749 2.432719 2.643633 2.667363 4.867438 4.669915 0.000000 1.757763 2.377211 2.647404 2.614824 2.374263 2.378395 2.715247 0.000000 2.659490 1.424284 3.168740 3.894197 5.096163 5.000555 1.508068 2.836612 0.000000 2.732862 1.325290 3.579041 3.719480 2.980595 3.548055 2.878501 1.356632 2.390541 0.000000 2.735774 3.742566 3.427702 3.013705 1.215743 1.355404 4.075195 1.490355 4.326136 2.499970 0.000000 4.142368 2.327047 4.947431 4.960376 2.965236 4.143899 4.315832 2.514706 3.677818 1.491797 2.995448 0.000000 4.275808 6.058581 4.322912 4.173544 2.921481 1.402496 5.982613 3.740681 6.396848 4.876715 2.484855 5.276373 0.000000 4.790532 6.970940 4.485822 4.621698 4.265444 2.379095 6.561348 4.683578 7.075353 5.906520 3.663230 6.482003 1.396276 0.000000 5.340738 6.761389 5.597013 5.124614 2.925904 2.472308 6.954683 4.517477 7.318992 5.479677 3.059262 5.541913 1.394202 2.408000 0.000000 6.133643 8.316596 5.828445 5.826226 5.269999 3.662209 7.909360 6.007207 8.455376 7.209772 4.870292 7.670103 2.414768 1.383589 2.783034 0.000000 6.567667 8.143845 6.714373 6.226243 4.262553 3.718451 8.235814 5.878235 8.659677 6.866984 4.433722 6.900124 2.403414 2.760025 1.388985 2.391920 0.000000 6.918774 8.844951 6.827379 6.540316 5.277972 4.194587 8.668338 6.522517 9.174667 7.634566 5.191454 7.860858 2.794720 2.404290 2.419150 1.388762 1.386255 0.000000 2.364236 2.690573 3.541955 2.764841 4.840741 5.076166 1.090656 3.042827 2.172492 3.092220 4.280939 4.366164 6.332543 7.025420 7.156558 8.330109 8.439194 8.972723 0.000000 2.349259 3.373774 2.784765 3.065566 5.825878 5.356097 1.091327 3.661268 2.153045 3.920235 4.956160 5.372618 6.610556 6.999498 7.687602 8.326522 8.908348 9.204266 1.779589 0.000000 2.829642 2.059639 2.802966 4.232902 5.404525 4.902160 2.161712 3.069523 1.093376 2.792028 4.478630 4.045051 6.278156 6.821072 7.306170 8.201137 8.607343 9.014395 3.082033 2.517218 0.000000 3.637424 2.015661 4.125117 4.754879 6.037812 6.081008 2.139790 3.866038 1.087192 3.239185 5.352833 4.332519 7.477057 8.155998 8.373890 9.536022 9.722958 10.255937 2.534805 2.480036 1.764853 0.000000 4.845335 2.403574 5.523271 5.816251 4.038075 5.058353 4.736020 3.355528 3.783191 2.124496 4.004296 1.088531 6.213403 7.370706 6.503752 8.571229 7.845013 8.789929 4.839290 5.735976 4.084879 4.235870 0.000000 4.480056 3.208812 5.115967 5.243126 2.600122 3.705630 5.010852 2.736278 4.444937 2.153897 2.720288 1.086323 4.671616 5.913612 4.808654 7.016735 6.121496 7.115634 5.160312 6.042022 4.624025 5.210759 1.765589 0.000000 4.558638 2.869299 5.587240 5.116264 2.936722 4.610025 4.645861 3.007626 4.218105 2.129505 3.317506 1.090866 5.640307 6.923036 5.729915 8.051680 7.059329 8.120182 4.435523 5.733696 4.790948 4.774645 1.764135 1.758477 0.000000 2.689996 4.571600 2.412438 3.169849 3.141222 1.010229 4.350918 2.452149 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7.483988 5.118195 7.336931 3.378281 3.842508 2.132457 3.376013 1.082525 2.142797 9.157575 9.764438 9.430575 10.466388 8.268970 6.518185 7.389579 5.386935 4.926604 2.436025 4.278609 0.000000 7.970496 9.924647 7.851133 7.536329 6.285923 5.276343 9.725125 7.601818 10.252873 8.708013 6.259479 8.894385 3.876655 3.386633 3.398292 2.150216 2.147685 1.081942 10.017555 10.237801 10.082985 11.334155 9.818319 8.121359 9.127609 5.720834 4.277964 4.273953 2.485292 2.474904 0.000000 C12H13NO4S 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 0 254.19769999999983 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2.77269 2.78175 2.78980 2.79609 2.79880 2.80812 2.82245 2.82884 2.83213 2.85125 2.86446 2.87064 2.87783 2.88817 2.90088 2.91030 2.91679 2.92344 2.94753 2.94878 2.97904 2.98483 3.00247 3.01528 3.04332 3.05647 3.08237 3.08998 3.10940 3.11889 3.18203 3.19395 3.22252 3.25424 3.25951 3.30910 3.34254 3.36293 3.36435 3.37317 3.40441 3.42944 3.47540 3.49917 3.53281 3.54946 3.57370 3.60994 3.64572 3.68949 3.74711 3.78542 3.81515 3.83562 3.86364 3.91315 3.96070 3.99374 4.00517 4.04715 4.06148 4.15621 4.16418 4.19275 4.22357 4.34632 4.85465 4.86325 5.02428 5.05091 5.05575 5.07524 5.09856 5.11518 5.13436 5.17754 5.28916 5.29896 5.36390 5.76306 5.80642 8.19224 17.39060 17.46460 17.51088 23.60144 23.64604 23.83283 23.88689 23.89806 23.96677 23.96878 23.97277 24.09039 24.12324 24.12468 24.22122 35.64211 49.87550 49.91307 49.93536 50.04151 189.31241 1-A. -6.2160 1.0062 -3.5006 7.2045 -73.2260 -115.5199 -120.8088 -0.2482 -1.8269 -0.5495 29.9589 -12.3350 -17.6239 -0.2482 -1.8269 -0.5495 -101.2159 19.8126 -8.0560 -12.5567 -40.2222 8.0860 -27.0205 5.8699 -9.4061 14.7083 -4705.6082 -1352.8764 -404.6032 157.8547 35.2248 -43.5961 -16.6518 14.0398 7.2255 -1056.0385 -1038.9265 -318.0461 44.2718 -14.2513 -12.0679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.19769999999983 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1.088372 3.264713 5.401787 4.344265 7.529513 8.221940 8.417969 9.608172 9.777052 10.321771 2.544523 2.510247 1.778640 0.000000 4.826279 2.461487 5.458085 5.849046 4.037397 4.905874 4.794366 3.304018 3.812808 2.116500 3.927864 1.092118 6.046160 7.029089 6.516705 8.239995 7.812530 8.595113 4.962364 5.780680 4.003053 4.304473 0.000000 4.476027 3.267842 5.182742 5.199719 2.440405 3.660689 5.036663 2.700668 4.522537 2.159321 2.627821 1.086386 4.604039 5.737315 4.860451 6.845884 6.135866 7.025670 5.137871 6.072615 4.717635 5.285753 1.784837 0.000000 4.650231 2.714759 5.684397 5.279249 3.281165 4.847459 4.640960 3.120690 4.116895 2.119027 3.571927 1.094770 5.930042 7.136787 6.128914 8.297385 7.455981 8.445807 4.436811 5.723706 4.675055 4.611449 1.770276 1.768293 0.000000 2.748430 4.574162 2.418738 3.315050 3.156871 1.013779 4.401758 2.459929 4.657399 3.611572 2.027627 4.433816 2.051129 2.479872 3.343767 3.867447 4.464390 4.685219 5.003633 4.928387 4.345522 5.743418 5.042248 4.100023 5.238577 0.000000 4.718885 6.755354 3.984251 4.979197 4.802204 2.589592 6.418454 4.677850 6.732854 5.803916 3.947464 6.467604 2.156870 1.085445 3.404998 2.149280 3.862675 3.399545 7.069080 6.743781 6.257196 7.799550 7.005232 5.939135 7.301249 2.225088 0.000000 5.255284 6.492300 5.764323 4.958651 2.269516 2.745970 6.775224 4.294536 7.169028 5.175130 2.809735 5.158885 2.156808 3.403891 1.078521 3.875215 2.150863 3.403667 6.813065 7.567140 7.290492 8.178476 6.075444 4.345982 5.453381 3.735267 4.300552 0.000000 7.000357 9.078948 6.369760 6.960555 6.347322 4.535805 8.762422 6.877406 9.154265 8.011144 5.836325 8.465074 3.401455 2.141361 3.881095 1.084425 3.393055 2.157008 9.316133 9.083549 8.715238 10.230433 9.047542 7.746908 9.224580 4.533897 2.464831 4.959609 0.000000 7.363490 8.879779 7.601611 6.935342 4.724889 4.618209 9.018856 6.615768 9.473084 7.562955 5.128552 7.510022 3.391137 3.861844 2.140372 3.391575 1.084629 2.151396 9.115353 9.701623 9.477873 10.515867 8.346467 6.603185 7.841271 5.427991 4.947271 2.461698 4.294563 0.000000 8.081464 9.972158 7.864767 7.771459 6.333759 5.298696 9.862369 7.651191 10.317272 8.733641 6.296559 8.902961 3.887936 3.399491 3.410204 2.157252 2.155612 1.084083 10.186505 10.357284 10.086126 11.403124 9.617929 8.027859 9.460924 5.747453 4.295881 4.297350 2.491232 2.484654 0.000000 C12H13NO4S 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 0 254.19769999999983 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;6;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6645,-1.2267,.3947;-3.5293,1.0598,-.5806;-1.267,-2.112,-.726;-1.1057,-1.5523,1.7217;.4474,1.8489,.9217;1.0577,.0182,-.3196;-3.4618,-1.148,.4817;-1.2741,.4668,.005;-3.9546,-.3171,-.6827;-2.2368,1.3568,-.3617;.1531,.8616,.2542;-2.001,2.8184,-.5666;2.4666,.0065,-.2089;3.1471,-.9465,-.9822;3.1938,.8694,.6211;4.533,-1.0341,-.9297;4.5844,.7668,.6646;5.2626,-.176,-.105;-3.7192,-.7104,1.4472;-3.8199,-2.1773,.4177;-3.6072,-.7135,-1.6409;-5.0424,-.2814,-.6834;-2.5505,3.143,-1.4529;-.9473,3.0606,-.6727;-2.3947,3.3648,.2965;.6807,-.6932,-.9355;2.584,-1.6196,-1.6211;2.6839,1.6063,1.2212;5.0423,-1.7764,-1.5343;5.1382,1.4384,1.3115;6.3438,-.2434,-.0638; 0.8286366 0.2206825 0.1937132 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= 500 499 500 500 500 MxSgAt= 31 MxSgA2= 31. 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= 482 RedAO= T EigKep= 2.01D-06 NBF= 482 NBsUse= 481 1.00D-06 EigRej= 4.50D-07 NBFU= 481 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= 500 500 500 500 500 MxSgAt= 31 MxSgA2= 31. 1 -2.44556532e+00 3.95865446e-01 -1.37724760e+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 16 8 8 8 8 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 -0.007386255 -0.007318245 0.000757420 -0.011815272 -0.007896805 0.002104801 0.005031678 0.010733508 0.012576151 0.007643599 0.006953282 -0.014852034 0.003937731 -0.014668480 -0.011257490 0.000364576 0.001335908 0.003394442 -0.009147372 0.003502928 -0.003350091 0.002348054 -0.002764233 -0.000811930 -0.005470522 0.008722030 0.003200432 0.007466461 -0.004128677 -0.000391363 -0.004663163 0.005839537 0.007697584 0.000236664 -0.004150177 0.001215398 0.002539976 0.000659616 -0.000181643 -0.001143391 0.005086651 0.002511987 -0.001030503 -0.005305933 -0.001830064 0.002000611 0.004061820 0.001547273 0.002689538 -0.003851509 -0.001944223 0.004847903 0.000225257 -0.000369039 0.001682759 -0.001198420 -0.000597970 0.001068777 0.000856451 0.000812931 0.001224991 -0.000839231 0.000944740 -0.001014506 -0.000892122 -0.000793738 -0.002152875 0.000929830 0.001028525 0.002425834 0.000934158 -0.000465140 0.000074633 0.000151634 -0.002096044 -0.001257194 0.002301397 0.001184938 -0.001537554 0.000249746 0.000281490 -0.002214326 0.000249957 0.000045474 0.000867988 0.001271673 0.000444185 0.000810144 -0.001204061 -0.000661153 0.001571014 0.000152510 -0.000145848 0.014852034 0.004585437 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1219.19126777697 -1219.19127237376 -0.000004596787 -1219.19127233760 0.000000036157 -1219.19127243017 -0.000000092568 -1219.19127243105 -0.000000000877 -1219.19127243147 -0.000000000428 -1219.19127243163 -0.000000000151 -1219.19127243156 0.000000000066 -1219.19127243 8 1.215305617793e+03 -5.849604476422e+03 1.921951503105e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774360111 LenY= 3774109611 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) PT110560.100S 2022-01-11T17:18:34.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O 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 1.050875 -0.020311 -0.246333 -0.173385 -0.397084 0.058019 -0.778534 0.196859 -0.259080 -0.530871 -0.233791 -0.647398 0.016391 -0.061588 0.388680 -0.443113 -0.498043 -0.143773 0.281496 0.284463 0.233585 0.223939 0.178597 0.197991 0.213936 0.309035 0.156747 0.167100 0.159843 0.159441 0.156305 -0.00000 -89.06810 -19.19199 -19.13353 -19.13331 -19.11406 -14.36692 -10.30683 -10.28881 -10.25551 -10.22996 -10.22536 -10.21692 -10.17995 -10.17876 -10.17765 -10.17738 -10.17560 -10.17354 -8.13271 -6.09530 -6.09433 -6.09377 -1.12722 -1.10881 -1.06531 -1.01829 -0.95960 -0.86019 -0.83798 -0.83642 -0.76479 -0.75449 -0.73658 -0.70639 -0.65684 -0.64866 -0.62475 -0.59009 -0.56999 -0.56221 -0.54260 -0.53314 -0.51482 -0.49409 -0.48670 -0.48228 -0.47480 -0.45924 -0.45125 -0.44726 -0.44341 -0.43637 -0.42725 -0.42379 -0.42342 -0.40845 -0.38379 -0.37342 -0.36916 -0.36220 -0.35367 -0.35242 -0.34776 -0.32688 -0.32465 -0.31642 -0.28942 -0.26489 -0.26220 -0.23502 -0.05224 -0.02316 -0.01940 0.00060 0.00863 0.01104 0.01732 0.02156 0.02881 0.03632 0.03701 0.04307 0.04559 0.04835 0.05340 0.05381 0.05821 0.06334 0.06965 0.07447 0.07505 0.07929 0.08329 0.08907 0.09278 0.09624 0.10031 0.10169 0.10574 0.11050 0.11692 0.12098 0.12928 0.13018 0.13268 0.13643 0.13970 0.14167 0.14436 0.15158 0.15371 0.15635 0.16185 0.16437 0.16927 0.17227 0.17751 0.18072 0.18433 0.18773 0.19244 0.19572 0.20068 0.20488 0.20871 0.21145 0.21495 0.21615 0.22014 0.22355 0.22484 0.23007 0.23526 0.23755 0.23938 0.24416 0.24930 0.24973 0.25835 0.25959 0.26289 0.27040 0.27458 0.27605 0.28004 0.28519 0.28698 0.28827 0.29081 0.29998 0.30520 0.30846 0.31129 0.31335 0.31720 0.32089 0.32423 0.33100 0.33293 0.33914 0.34574 0.34806 0.35351 0.36037 0.36722 0.37053 0.37534 0.38292 0.38513 0.39717 0.40515 0.40893 0.41861 0.42769 0.43000 0.44568 0.44851 0.47454 0.47645 0.49349 0.49900 0.50916 0.51302 0.51892 0.52298 0.53679 0.53947 0.54509 0.55034 0.55154 0.56397 0.56993 0.57604 0.58027 0.58573 0.60291 0.61659 0.61951 0.62189 0.63270 0.64793 0.65630 0.66453 0.67162 0.68268 0.68394 0.68727 0.69092 0.69348 0.69791 0.70362 0.71483 0.72017 0.72886 0.73738 0.73845 0.74438 0.75166 0.76076 0.77349 0.79493 0.80654 0.81753 0.82239 0.82635 0.83078 0.83798 0.84867 0.86357 0.86638 0.87001 0.87525 0.88278 0.88761 0.89845 0.90653 0.91994 0.93606 0.95629 0.96352 0.97891 0.99724 1.00763 1.01157 1.01763 1.01896 1.02604 1.04509 1.04706 1.06466 1.07850 1.08703 1.09480 1.10731 1.12105 1.13412 1.14149 1.14674 1.15146 1.17030 1.17815 1.18952 1.19786 1.21314 1.22202 1.23389 1.25146 1.25368 1.27516 1.28041 1.28914 1.30539 1.32188 1.33229 1.34566 1.35868 1.39766 1.41617 1.44637 1.46122 1.48375 1.48890 1.49991 1.51451 1.52149 1.52772 1.54677 1.55372 1.55880 1.56449 1.56708 1.57073 1.57483 1.58775 1.59388 1.60622 1.61667 1.62492 1.64938 1.65995 1.66225 1.66604 1.67432 1.68950 1.69944 1.71217 1.72311 1.72917 1.73782 1.74654 1.76519 1.76959 1.78361 1.79227 1.82293 1.83226 1.86445 1.86848 1.87364 1.88085 1.89445 1.90066 1.91937 1.92787 1.94456 1.94922 1.95463 1.96904 1.97619 1.97975 1.98900 2.00127 2.01695 2.03130 2.05090 2.06071 2.06615 2.08271 2.09742 2.11472 2.15269 2.16913 2.19393 2.20306 2.21585 2.24011 2.24337 2.25075 2.29076 2.30660 2.33522 2.37857 2.39926 2.41851 2.42623 2.44257 2.45656 2.46988 2.48178 2.49558 2.51279 2.51766 2.55089 2.57060 2.59541 2.60579 2.62547 2.63677 2.64303 2.64574 2.66964 2.67575 2.69977 2.72458 2.72545 2.73837 2.74923 2.76203 2.76902 2.77816 2.78118 2.79259 2.79535 2.80583 2.81990 2.82547 2.83240 2.84008 2.85407 2.86512 2.87302 2.88323 2.89750 2.89926 2.90392 2.91276 2.93617 2.94192 2.96471 2.96736 2.98611 3.00289 3.01566 3.04073 3.06649 3.07941 3.08940 3.10455 3.16212 3.17378 3.21201 3.23077 3.25393 3.28278 3.31666 3.34301 3.34921 3.35963 3.37509 3.40915 3.45449 3.48797 3.52241 3.52936 3.55484 3.58657 3.62310 3.66749 3.74448 3.77766 3.81087 3.83955 3.86364 3.90189 3.92820 3.99241 4.00450 4.02331 4.05295 4.15516 4.15879 4.18286 4.20254 4.33699 4.83563 4.84909 5.02524 5.04446 5.05210 5.06787 5.08795 5.10742 5.12620 5.15856 5.27568 5.27776 5.35178 5.72977 5.79006 8.16225 17.38482 17.43635 17.48618 23.58577 23.63790 23.82006 23.86359 23.88084 23.94961 23.95560 23.95807 24.06489 24.10000 24.10250 24.19415 35.62504 49.86970 49.90650 49.92564 50.02527 189.27886 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 S O O O O 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 0.939868 -0.049701 -0.271519 -0.196953 -0.386340 0.056098 -0.726087 -0.069035 -0.236575 -0.089337 -0.262752 -0.692029 -0.127715 -0.247982 0.473371 -0.349844 -0.389869 -0.114951 0.283532 0.285948 0.233270 0.225261 0.184531 0.192203 0.207846 0.319506 0.154695 0.172933 0.161811 0.161515 0.158301 -0.00000 -2.38536691e+00 3.90869203e-01 -1.66703397e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0630 0.9935 -4.2372 7.4633 -72.3410 -119.5981 -118.5586 -0.6095 -0.4104 1.7358 31.1582 -16.0989 -15.0594 -0.6095 -0.4104 1.7358 -102.3400 20.9957 -13.9546 -22.8243 -42.7533 3.4776 -14.9189 5.5389 -11.5403 19.1966 -4759.5041 -1314.3916 -517.1375 155.0292 26.2896 -43.2695 -20.8486 22.1451 21.0734 -1113.8308 -1023.7817 -313.7864 82.1704 -11.9361 -18.2615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1219.1912724 9.84E-9 7.65E-6 23.1672237,-11.8992833,-11.2679404,-0.0625075,0.4899487,1.30612 C01 [X(C12H13N1O4S1)] -2.3988354 -0.3068811 1.6652834 -0.000000843 0.000001204 -0.000001295 0.000004088 0.000003477 0.000010576 0.000002825 0.000001908 -0.000004740 -0.000005375 -0.000005712 -0.000001366 -0.000003229 -0.000004477 0.000006672 -0.000000366 -0.000005518 0.000000649 -0.000003719 -0.000000856 0.000008739 0.000005037 -0.000005170 0.000005779 0.000002408 0.000006465 0.000008018 -0.000002035 0.000003906 0.000017114 -0.000005900 0.000003660 0.000002249 0.000001987 0.000004730 0.000015800 0.000000433 0.000004170 -0.000009762 -0.000000417 -0.000001595 -0.000014187 -0.000001026 -0.000004825 -0.000008285 0.000006600 -0.000002160 -0.000019103 -0.000006385 -0.000007392 -0.000011485 -0.000000455 0.000000529 -0.000014797 -0.000004355 -0.000002683 0.000009219 -0.000000294 0.000000561 0.000002991 0.000005202 0.000006949 0.000007816 0.000001471 0.000005782 0.000015154 0.000002494 0.000006991 0.000017236 -0.000000292 0.000002191 0.000012404 -0.000003612 -0.000001140 0.000018432 0.000004750 0.000003583 -0.000005600 0.000006549 0.000003122 -0.000013345 -0.000005184 -0.000007244 -0.000002295 0.000004888 0.000001704 -0.000021656 -0.000005172 -0.000007544 -0.000010659 -0.000000074 -0.000004618 -0.000020275 254.19769999999983 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;6;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6653,1.2445,-.5182;-3.5686,-.9848,.5135;-1.26,2.1561,.5784;-1.0953,1.5231,-1.8511;.403,-1.8759,-.9446;1.0347,-.0191,.2461;-3.4631,1.1899,-.6121;-1.302,-.4425,-.0774;-3.9738,.4006,.5733;-2.2796,-1.3071,.3101;.1203,-.8654,-.3076;-2.0666,-2.7655,.5586;2.4441,-.0314,.1425;3.135,.9336,.8913;3.1623,-.9288,-.6583;4.5224,.9991,.8435;4.5544,-.848,-.6976;5.2429,.1067,.0479;-3.7224,.7281,-1.5659;-3.8062,2.2258,-.5799;-3.625,.8195,1.5214;-5.062,.381,.5694;-2.625,-3.0559,1.451;-1.0171,-3.02,.6771;-2.4642,-3.3309,-.2904;.6653,.7155,.8391;2.579,1.6332,1.5074;2.6444,-1.6752,-1.2394;5.0398,1.7512,1.4288;5.1013,-1.5463,-1.3218;6.3252,.1569,.0103; Gaussian 16 GINC-BELVIS19 APULGAR Optimization oxycarborxin CONF3 octanol EM64L-G16RevC.01 87 C1[X(C12H13NO4S)] 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 0 254.19769999999983 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;6;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6653,1.2445,-.5182;-3.5686,-.9848,.5135;-1.26,2.1561,.5784;-1.0953,1.5231,-1.8511;.403,-1.8759,-.9446;1.0347,-.0191,.2461;-3.4631,1.1899,-.6121;-1.302,-.4425,-.0774;-3.9738,.4006,.5733;-2.2796,-1.3071,.3101;.1203,-.8654,-.3076;-2.0666,-2.7654,.5586;2.4441,-.0314,.1425;3.135,.9336,.8913;3.1623,-.9288,-.6583;4.5224,.9991,.8435;4.5544,-.848,-.6976;5.2429,.1067,.0479;-3.7224,.7281,-1.5659;-3.8062,2.2258,-.5799;-3.625,.8195,1.5214;-5.062,.381,.5694;-2.625,-3.0559,1.451;-1.0171,-3.02,.6771;-2.4642,-3.3309,-.2904;.6653,.7155,.8391;2.579,1.6332,1.5074;2.6444,-1.6752,-1.2394;5.0398,1.7512,1.4288;5.1013,-1.5463,-1.3218;6.3252,.1569,.0103; Optimization oxycarborxin CONF3 octanol 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 5.6000000 5.6000000 5.6000000 5.6000000 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/C2/oxycarborxin/octanol/CONF3/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 1 1 1 1 2 2 5 6 6 6 7 7 7 8 8 9 9 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 3 4 7 8 9 10 11 11 13 26 9 19 20 10 11 21 22 12 23 24 25 14 15 16 27 17 28 18 29 18 30 31 1.4825 1.4762 1.8012 1.7811 1.4447 1.3441 1.2275 1.3634 1.4133 1.0138 1.5129 1.0909 1.0917 1.3614 1.5016 1.0937 1.0884 1.4946 1.0921 1.0864 1.0948 1.4033 1.4008 1.3897 1.0854 1.395 1.0785 1.3959 1.0844 1.3933 1.0846 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 7 9 11 11 13 1 1 1 9 9 19 1 1 10 2 2 2 7 7 21 2 2 8 5 5 6 10 10 10 23 23 24 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 8 7 8 8 10 13 26 26 9 19 20 19 20 20 10 11 11 7 21 22 21 22 22 8 12 12 6 8 8 23 24 25 24 25 25 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 116.5087 109.278 110.099 110.1214 108.8675 100.8223 120.3432 129.3191 116.2965 114.3641 108.1728 107.197 106.4574 112.5818 111.4603 110.6556 121.6984 114.9631 123.0243 111.9113 108.2857 105.2468 111.827 110.1275 109.199 125.413 110.2119 124.3729 124.5621 121.9735 113.4626 108.815 112.6089 108.8584 110.0283 108.0933 108.3308 116.4825 123.9732 119.5422 120.3704 119.5952 120.0341 119.3846 120.3387 120.2767 120.3175 119.37 120.3124 121.1831 118.8223 119.9946 119.2018 120.3624 120.4358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 3 4 4 4 8 8 8 3 3 4 4 7 7 10 10 10 9 9 13 13 26 26 11 11 26 26 1 1 1 19 19 19 20 20 20 1 1 11 11 1 1 10 10 2 2 2 8 8 8 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 7 21 22 8 12 5 8 5 8 14 15 14 15 2 21 22 2 21 22 2 21 22 2 12 2 12 5 6 5 6 23 24 25 23 24 25 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 -72.515 165.839 47.3847 158.3074 36.6614 -81.7929 43.4302 -78.2158 163.3299 104.1807 -82.0726 -126.9667 46.78 -11.1524 162.5944 50.8313 -72.878 170.4397 -11.7909 168.7288 5.3399 -174.1852 -172.9138 7.5611 -176.5416 3.9952 1.7397 -177.7235 -65.5323 56.1629 177.7688 52.7317 174.4269 -63.9672 177.7606 -60.5442 61.0617 -5.8985 173.5107 -179.1348 0.2745 -128.1272 51.4118 45.5268 -134.9342 -41.8485 -164.113 75.7379 138.6645 16.4001 -103.749 -179.6439 0.1469 -0.1556 179.6352 179.4624 -0.5213 0.0147 -179.969 0.1141 -179.9897 -179.6758 0.2204 0.1701 -179.9043 -179.8461 0.0795 0.0684 -179.9765 -179.8268 0.1283 -0.2119 179.833 179.8633 -0.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00077 0.00125 0.00344 0.00560 0.00755 0.00981 0.01029 0.01365 0.01541 0.01660 0.01744 0.01842 0.02260 0.02385 0.02494 0.02553 0.02681 0.02885 0.02934 0.03174 0.03602 0.03929 0.04983 0.05266 0.05343 0.05647 0.05749 0.07072 0.08815 0.09278 0.10092 0.10315 0.10769 0.11143 0.11309 0.11795 0.12135 0.12437 0.12592 0.14068 0.14402 0.14551 0.15162 0.16128 0.17464 0.17635 0.18778 0.19319 0.19451 0.19851 0.20773 0.21010 0.21487 0.22366 0.23139 0.27471 0.27962 0.28435 0.30217 0.32015 0.32513 0.33465 0.33693 0.34242 0.34257 0.34420 0.34567 0.35070 0.35386 0.35544 0.35628 0.35772 0.35878 0.36481 0.39933 0.41865 0.42125 0.43660 0.45015 0.45885 0.46445 0.50010 0.50671 0.53035 0.54683 0.55563 0.75676 Angle between quadratic step and forces= 73.76 degrees. 1 2 0.00032262 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.80148 2.78964 3.40369 3.36587 2.73009 2.54002 2.31965 2.57645 2.67066 1.91577 2.85898 2.06155 2.06297 2.57270 2.83759 2.06675 2.05672 2.82447 2.06380 2.05297 2.06882 2.65191 2.64720 2.62613 2.05119 2.63611 2.03811 2.63794 2.04927 2.63287 2.04965 2.04862 2.03346 1.90726 1.92159 1.92198 1.90010 1.75968 2.10039 2.25704 2.02976 1.99603 1.88797 1.87094 1.85803 1.96492 1.94535 1.93130 2.12404 2.00648 2.14718 1.95322 1.88994 1.83690 1.95175 1.92209 1.90588 2.18887 1.92356 2.17072 2.17402 2.12884 1.98030 1.89918 1.96540 1.89994 1.92036 1.88658 1.89073 2.03300 2.16374 2.08640 2.10086 2.08733 2.09499 2.08365 2.10031 2.09922 2.09994 2.08340 2.09985 2.11504 2.07384 2.09430 2.08046 2.10072 2.10200 -1.26563 2.89444 0.82702 2.76299 0.63986 -1.42756 0.75800 -1.36512 2.85064 1.81830 -1.43244 -2.21599 0.81647 -0.19465 2.83781 0.88717 -1.27196 2.97473 -0.20579 2.94487 0.09320 -3.04010 -3.01791 0.13197 -3.08123 0.06973 0.03036 -3.10186 -1.14375 0.98023 3.10265 0.92034 3.04432 -1.11644 3.10251 -1.05670 1.06573 -0.10295 3.02833 -3.12649 0.00479 -2.23624 0.89730 0.79459 -2.35505 -0.73039 -2.86431 1.32188 2.42015 0.28623 -1.81076 -3.13538 0.00256 -0.00272 3.13523 3.13221 -0.00910 0.00026 -3.14105 0.00199 -3.14141 -3.13593 0.00385 0.00297 -3.13992 -3.13891 0.00139 0.00119 -3.14118 -3.13857 0.00224 -0.00370 3.13868 3.13921 -0.00160 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00054 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00007 0.00004 -0.00001 -0.00007 -0.00006 -0.00013 -0.00012 -0.00009 -0.00011 -0.00011 -0.00005 -0.00007 -0.00007 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00005 -0.00001 -0.00003 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 0.00009 0.00003 0.00008 0.00003 0.00009 0.00003 0.00011 0.00011 0.00012 -0.00008 -0.00004 0.00019 0.00018 0.00007 0.00007 0.00041 0.00042 0.00052 0.00054 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00007 0.00004 -0.00001 -0.00007 -0.00006 -0.00013 -0.00012 -0.00009 -0.00011 -0.00011 -0.00005 -0.00007 -0.00007 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00005 -0.00001 -0.00003 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 2.80148 2.78963 3.40370 3.36590 2.73010 2.54002 2.31965 2.57645 2.67066 1.91577 2.85896 2.06155 2.06297 2.57270 2.83756 2.06675 2.05673 2.82446 2.06380 2.05297 2.06882 2.65190 2.64720 2.62614 2.05119 2.63610 2.03811 2.63793 2.04927 2.63288 2.04965 2.04862 2.03346 1.90726 1.92158 1.92198 1.90010 1.75970 2.10038 2.25702 2.02978 1.99603 1.88797 1.87094 1.85802 1.96492 1.94537 1.93130 2.12403 2.00647 2.14720 1.95321 1.88994 1.83691 1.95175 1.92210 1.90587 2.18886 1.92357 2.17072 2.17400 2.12884 1.98031 1.89918 1.96541 1.89993 1.92037 1.88657 1.89072 2.03301 2.16373 2.08641 2.10086 2.08734 2.09498 2.08365 2.10031 2.09922 2.09994 2.08339 2.09986 2.11505 2.07384 2.09430 2.08046 2.10073 2.10200 -1.26569 2.89438 0.82697 2.76293 0.63981 -1.42760 0.75794 -1.36518 2.85060 1.81838 -1.43241 -2.21590 0.81649 -0.19456 2.83784 0.88728 -1.27185 2.97485 -0.20587 2.94483 0.09339 -3.03992 -3.01784 0.13203 -3.08083 0.07015 0.03088 -3.10132 -1.14377 0.98020 3.10263 0.92032 3.04429 -1.11647 3.10249 -1.05672 1.06571 -0.10297 3.02826 -3.12645 0.00478 -2.23631 0.89724 0.79446 -2.35517 -0.73049 -2.86442 1.32177 2.42010 0.28616 -1.81083 -3.13535 0.00261 -0.00271 3.13525 3.13218 -0.00915 0.00025 -3.14108 0.00199 -3.14141 -3.13595 0.00384 0.00297 -3.13991 -3.13889 0.00141 0.00119 -3.14117 -3.13858 0.00224 -0.00369 3.13867 3.13921 -0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001347 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.180246e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 5 6 6 6 7 7 7 8 8 9 9 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 3 4 7 8 9 10 11 11 13 26 9 19 20 10 11 21 22 12 23 24 25 14 15 16 27 17 28 18 29 18 30 31 1.4825 1.4762 1.8012 1.7811 1.4447 1.3441 1.2275 1.3634 1.4133 1.0138 1.5129 1.0909 1.0917 1.3614 1.5016 1.0937 1.0884 1.4946 1.0921 1.0864 1.0948 1.4033 1.4008 1.3897 1.0854 1.395 1.0785 1.3959 1.0844 1.3933 1.0846 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 9 11 11 13 1 1 1 9 9 19 1 1 10 2 2 2 7 7 21 2 2 8 5 5 6 10 10 10 23 23 24 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 7 8 7 8 8 10 13 26 26 9 19 20 19 20 20 10 11 11 7 21 22 21 22 22 8 12 12 6 8 8 23 24 25 24 25 25 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 116.5087 109.278 110.099 110.1214 108.8675 100.8223 120.3432 129.3191 116.2965 114.3641 108.1728 107.197 106.4574 112.5818 111.4603 110.6556 121.6984 114.9631 123.0243 111.9113 108.2857 105.2468 111.827 110.1275 109.199 125.413 110.2119 124.3729 124.5621 121.9735 113.4626 108.815 112.6089 108.8584 110.0283 108.0933 108.3308 116.4825 123.9732 119.5422 120.3704 119.5952 120.0341 119.3846 120.3387 120.2767 120.3175 119.37 120.3124 121.1831 118.8223 119.9946 119.2018 120.3624 120.4358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 3 3 4 4 4 8 8 8 3 3 4 4 7 7 10 10 10 9 9 13 13 26 26 11 11 26 26 1 1 1 19 19 19 20 20 20 1 1 11 11 1 1 10 10 2 2 2 8 8 8 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 7 21 22 8 12 5 8 5 8 14 15 14 15 2 21 22 2 21 22 2 21 22 2 12 2 12 5 6 5 6 23 24 25 23 24 25 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 -72.515 165.839 47.3847 158.3074 36.6614 -81.7929 43.4302 -78.2158 163.3299 104.1807 -82.0726 -126.9667 46.78 -11.1524 162.5944 50.8313 -72.878 170.4397 -11.7909 168.7288 5.3399 -174.1852 -172.9138 7.5611 -176.5416 3.9952 1.7397 -177.7235 -65.5323 56.1629 177.7688 52.7317 174.4269 -63.9672 177.7606 -60.5442 61.0617 -5.8985 173.5107 -179.1348 0.2745 -128.1272 51.4118 45.5268 -134.9342 -41.8485 -164.113 75.7379 138.6645 16.4001 -103.749 -179.6439 0.1469 -0.1556 179.6352 179.4624 -0.5213 0.0147 -179.969 0.1141 -179.9897 -179.6758 0.2204 0.1701 -179.9043 -179.8461 0.0795 0.0684 -179.9765 -179.8268 0.1283 -0.2119 179.833 179.8633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 500 A 482 A 482 766 500 70 70 1493.1848146566 31 31 31 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 -0.0326612654 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.107555 0.000000 1.482480 3.898650 0.000000 1.476211 4.242385 2.516050 0.000000 3.767893 4.323650 4.619814 3.823588 0.000000 3.077452 4.711073 3.179253 3.363558 2.294444 0.000000 1.801155 2.450984 2.684219 2.693090 4.945393 4.735893 0.000000 1.781144 2.404341 2.680487 2.655605 2.390312 2.396635 2.760683 0.000000 2.689386 1.444703 3.232155 3.927253 5.161722 5.036694 1.512905 2.876304 0.000000 2.752130 1.344122 3.620186 3.752735 3.015700 3.556361 2.913061 1.361416 2.419876 0.000000 2.772136 3.781095 3.438051 3.092752 1.227506 1.363400 4.142264 1.501587 4.375035 2.517233 0.000000 4.171380 2.329979 4.987292 5.014099 3.024854 4.154248 4.354936 2.526865 3.696184 1.494643 3.023726 0.000000 4.353301 6.099090 4.323811 4.349486 2.958028 1.413254 6.079162 3.774947 6.446828 4.895818 2.509577 5.290959 0.000000 5.012591 6.982948 4.572579 5.075819 4.327557 2.394868 6.772131 4.745421 7.135883 5.888735 3.709747 6.391435 1.403330 0.000000 5.296099 6.832387 5.531976 5.055875 2.931357 2.484391 6.956125 4.528101 7.362644 5.540381 3.062792 5.674114 1.400836 2.422858 0.000000 6.340424 8.337154 5.902897 6.252483 5.332156 3.682047 8.119316 6.070338 8.521500 7.202095 4.917238 7.593882 2.423335 1.389687 2.796713 0.000000 6.564696 8.213918 6.667818 6.234730 4.283878 3.737099 8.272922 5.903047 8.712320 6.923164 4.451213 7.006561 2.413696 2.777241 1.394968 2.405741 0.000000 7.024133 8.891077 6.838822 6.766511 5.323583 4.214797 8.797995 6.569099 9.236392 7.658767 5.226130 7.870137 2.803857 2.416273 2.428938 1.395937 1.393257 0.000000 2.365621 2.698443 3.563821 2.759487 4.917925 5.145035 1.090925 3.073177 2.178661 3.121339 4.346169 4.411349 6.443652 7.287250 7.139211 8.593845 8.470142 9.130574 0.000000 2.355848 3.399956 2.798167 3.075450 5.888468 5.399599 1.091677 3.693690 2.165443 3.950113 5.004703 5.406894 6.684474 7.212094 7.649647 8.537855 8.908471 9.315086 1.795015 0.000000 2.860288 2.067555 2.875648 4.274170 5.438037 4.903356 2.171501 3.089643 1.093677 2.792874 4.495822 4.025932 6.281710 6.790336 7.340034 8.177520 8.637586 9.017793 3.090220 2.534956 0.000000 3.669646 2.024528 4.196041 4.785171 6.103468 6.118347 2.146314 3.903132 1.088372 3.264713 5.401787 4.344265 7.529513 8.221940 8.417969 9.608172 9.777052 10.321771 2.544523 2.510247 1.778640 0.000000 4.826279 2.461487 5.458085 5.849046 4.037397 4.905874 4.794366 3.304018 3.812808 2.116500 3.927864 1.092118 6.046160 7.029089 6.516705 8.239995 7.812530 8.595113 4.962364 5.780680 4.003053 4.304473 0.000000 4.476027 3.267842 5.182742 5.199719 2.440405 3.660689 5.036663 2.700668 4.522537 2.159321 2.627821 1.086386 4.604039 5.737315 4.860451 6.845884 6.135866 7.025670 5.137871 6.072615 4.717635 5.285753 1.784837 0.000000 4.650231 2.714759 5.684397 5.279249 3.281165 4.847459 4.640960 3.120690 4.116895 2.119027 3.571927 1.094770 5.930042 7.136787 6.128914 8.297385 7.455981 8.445807 4.436811 5.723706 4.675055 4.611449 1.770276 1.768293 0.000000 2.748430 4.574162 2.418738 3.315050 3.156871 1.013779 4.401758 2.459929 4.657399 3.611572 2.027627 4.433816 2.051129 2.479872 3.343767 3.867447 4.464390 4.685219 5.003633 4.928387 4.345522 5.743418 5.042248 4.100023 5.238577 0.000000 4.718885 6.755354 3.984251 4.979197 4.802204 2.589592 6.418454 4.677850 6.732854 5.803916 3.947464 6.467604 2.156870 1.085445 3.404998 2.149280 3.862675 3.399545 7.069080 6.743781 6.257196 7.799550 7.005232 5.939135 7.301249 2.225088 0.000000 5.255284 6.492300 5.764323 4.958651 2.269516 2.745970 6.775224 4.294536 7.169028 5.175130 2.809735 5.158885 2.156808 3.403891 1.078521 3.875215 2.150863 3.403667 6.813065 7.567140 7.290492 8.178476 6.075444 4.345982 5.453381 3.735267 4.300552 0.000000 7.000357 9.078948 6.369760 6.960555 6.347322 4.535805 8.762422 6.877406 9.154265 8.011144 5.836325 8.465074 3.401455 2.141361 3.881095 1.084425 3.393055 2.157008 9.316133 9.083549 8.715238 10.230433 9.047542 7.746908 9.224580 4.533897 2.464831 4.959609 0.000000 7.363490 8.879779 7.601611 6.935342 4.724889 4.618209 9.018856 6.615768 9.473084 7.562955 5.128552 7.510022 3.391137 3.861844 2.140372 3.391575 1.084629 2.151396 9.115353 9.701623 9.477873 10.515867 8.346467 6.603185 7.841271 5.427991 4.947271 2.461698 4.294563 0.000000 8.081464 9.972158 7.864767 7.771459 6.333759 5.298696 9.862369 7.651191 10.317272 8.733641 6.296559 8.902961 3.887936 3.399491 3.410204 2.157252 2.155612 1.084083 10.186505 10.357284 10.086126 11.403124 9.617929 8.027859 9.460924 5.747453 4.295881 4.297350 2.491232 2.484654 0.000000 C12H13NO4S 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 0 254.19769999999983 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;6;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6645,-1.2267,.3947;-3.5293,1.0598,-.5806;-1.267,-2.112,-.726;-1.1057,-1.5523,1.7217;.4474,1.8489,.9217;1.0577,.0182,-.3196;-3.4618,-1.148,.4817;-1.2741,.4668,.005;-3.9546,-.3171,-.6827;-2.2368,1.3568,-.3617;.1531,.8616,.2542;-2.001,2.8184,-.5666;2.4666,.0065,-.2089;3.1471,-.9465,-.9822;3.1938,.8694,.6211;4.533,-1.0341,-.9297;4.5844,.7668,.6646;5.2626,-.176,-.105;-3.7192,-.7104,1.4472;-3.8199,-2.1773,.4177;-3.6072,-.7135,-1.6409;-5.0424,-.2814,-.6834;-2.5505,3.143,-1.4529;-.9473,3.0606,-.6727;-2.3947,3.3648,.2965;.6807,-.6932,-.9355;2.584,-1.6196,-1.6211;2.6839,1.6063,1.2212;5.0423,-1.7764,-1.5343;5.1382,1.4384,1.3115;6.3438,-.2434,-.0638; 0.8286366 0.2206825 0.1937132 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= 482 RedAO= T EigKep= 2.01D-06 NBF= 482 NBsUse= 481 1.00D-06 EigRej= 4.50D-07 NBFU= 481 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= 500 500 500 500 500 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1219.19127243159 -1219.19127243147 0.000000000115 -1219.19127243 2 1.215305617875e+03 -5.849604476447e+03 1.921951503049e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774360111 LenY= 3774109611 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 9575 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.00D-14 1.04D-09 XBig12= 2.62D+02 8.97D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.00D-14 1.04D-09 XBig12= 3.49D+01 1.16D+00. 93 vectors produced by pass 2 Test12= 3.00D-14 1.04D-09 XBig12= 3.12D-01 8.11D-02. 93 vectors produced by pass 3 Test12= 3.00D-14 1.04D-09 XBig12= 1.30D-03 3.71D-03. 93 vectors produced by pass 4 Test12= 3.00D-14 1.04D-09 XBig12= 3.57D-06 1.32D-04. 92 vectors produced by pass 5 Test12= 3.00D-14 1.04D-09 XBig12= 6.90D-09 6.16D-06. 36 vectors produced by pass 6 Test12= 3.00D-14 1.04D-09 XBig12= 1.08D-11 3.31D-07. 3 vectors produced by pass 7 Test12= 3.00D-14 1.04D-09 XBig12= 1.47D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 596 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.749 -22.741 239.437 8.070 27.278 191.646 335.520 -28.768 271.636 11.044 40.426 230.119 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41057.400S 2022-01-11T18:02:20.000 -89.06810 -19.19199 -19.13353 -19.13331 -19.11406 -14.36692 -10.30683 -10.28881 -10.25551 -10.22996 -10.22536 -10.21692 -10.17995 -10.17876 -10.17765 -10.17738 -10.17560 -10.17354 -8.13271 -6.09530 -6.09433 -6.09377 -1.12722 -1.10881 -1.06531 -1.01829 -0.95960 -0.86019 -0.83798 -0.83642 -0.76479 -0.75449 -0.73658 -0.70639 -0.65684 -0.64866 -0.62475 -0.59009 -0.56999 -0.56221 -0.54260 -0.53314 -0.51482 -0.49409 -0.48670 -0.48228 -0.47480 -0.45924 -0.45125 -0.44726 -0.44341 -0.43637 -0.42725 -0.42379 -0.42342 -0.40845 -0.38379 -0.37342 -0.36916 -0.36220 -0.35367 -0.35242 -0.34776 -0.32688 -0.32465 -0.31642 -0.28942 -0.26489 -0.26220 -0.23502 -0.05224 -0.02316 -0.01940 0.00060 0.00863 0.01104 0.01732 0.02156 0.02881 0.03632 0.03701 0.04307 0.04559 0.04835 0.05340 0.05381 0.05821 0.06334 0.06965 0.07447 0.07505 0.07929 0.08329 0.08907 0.09278 0.09624 0.10031 0.10169 0.10574 0.11050 0.11692 0.12098 0.12928 0.13018 0.13268 0.13643 0.13970 0.14167 0.14436 0.15158 0.15371 0.15635 0.16185 0.16437 0.16927 0.17227 0.17751 0.18072 0.18433 0.18773 0.19244 0.19572 0.20068 0.20488 0.20871 0.21145 0.21495 0.21615 0.22014 0.22355 0.22484 0.23007 0.23526 0.23755 0.23938 0.24416 0.24930 0.24973 0.25835 0.25959 0.26289 0.27040 0.27458 0.27605 0.28004 0.28519 0.28698 0.28827 0.29081 0.29998 0.30520 0.30846 0.31129 0.31335 0.31720 0.32089 0.32423 0.33100 0.33293 0.33914 0.34574 0.34806 0.35351 0.36037 0.36722 0.37053 0.37534 0.38292 0.38513 0.39717 0.40515 0.40893 0.41861 0.42769 0.43000 0.44568 0.44851 0.47454 0.47645 0.49349 0.49900 0.50916 0.51302 0.51892 0.52298 0.53679 0.53947 0.54509 0.55034 0.55154 0.56397 0.56993 0.57604 0.58027 0.58573 0.60291 0.61659 0.61951 0.62189 0.63270 0.64793 0.65630 0.66453 0.67162 0.68268 0.68394 0.68727 0.69092 0.69348 0.69791 0.70362 0.71483 0.72017 0.72886 0.73738 0.73845 0.74438 0.75166 0.76076 0.77349 0.79493 0.80654 0.81753 0.82239 0.82635 0.83078 0.83798 0.84867 0.86357 0.86638 0.87001 0.87525 0.88278 0.88761 0.89845 0.90653 0.91994 0.93606 0.95629 0.96352 0.97891 0.99724 1.00763 1.01157 1.01763 1.01896 1.02604 1.04509 1.04706 1.06466 1.07850 1.08703 1.09480 1.10731 1.12105 1.13412 1.14149 1.14674 1.15146 1.17030 1.17815 1.18952 1.19786 1.21314 1.22202 1.23389 1.25146 1.25368 1.27516 1.28041 1.28914 1.30539 1.32188 1.33229 1.34566 1.35868 1.39766 1.41617 1.44637 1.46122 1.48375 1.48890 1.49991 1.51451 1.52149 1.52772 1.54677 1.55372 1.55880 1.56449 1.56708 1.57073 1.57483 1.58775 1.59388 1.60622 1.61667 1.62492 1.64938 1.65995 1.66225 1.66604 1.67432 1.68950 1.69944 1.71217 1.72311 1.72917 1.73782 1.74654 1.76519 1.76959 1.78361 1.79227 1.82293 1.83226 1.86445 1.86848 1.87364 1.88085 1.89445 1.90066 1.91937 1.92787 1.94456 1.94922 1.95463 1.96904 1.97619 1.97975 1.98900 2.00127 2.01695 2.03130 2.05090 2.06071 2.06615 2.08271 2.09742 2.11472 2.15269 2.16913 2.19393 2.20306 2.21585 2.24011 2.24337 2.25075 2.29076 2.30660 2.33522 2.37857 2.39926 2.41851 2.42623 2.44257 2.45656 2.46988 2.48178 2.49558 2.51279 2.51766 2.55089 2.57060 2.59541 2.60579 2.62547 2.63677 2.64303 2.64574 2.66964 2.67575 2.69977 2.72458 2.72545 2.73837 2.74923 2.76203 2.76902 2.77816 2.78118 2.79259 2.79535 2.80583 2.81990 2.82547 2.83240 2.84008 2.85407 2.86512 2.87302 2.88323 2.89750 2.89926 2.90392 2.91276 2.93617 2.94192 2.96471 2.96736 2.98611 3.00289 3.01566 3.04073 3.06649 3.07941 3.08940 3.10455 3.16212 3.17378 3.21201 3.23077 3.25393 3.28278 3.31666 3.34301 3.34921 3.35963 3.37509 3.40915 3.45449 3.48797 3.52241 3.52936 3.55484 3.58657 3.62310 3.66749 3.74448 3.77766 3.81087 3.83955 3.86364 3.90189 3.92820 3.99241 4.00450 4.02331 4.05295 4.15516 4.15879 4.18286 4.20254 4.33699 4.83563 4.84909 5.02524 5.04446 5.05210 5.06787 5.08795 5.10742 5.12620 5.15856 5.27568 5.27776 5.35178 5.72977 5.79006 8.16225 17.38482 17.43635 17.48618 23.58577 23.63790 23.82006 23.86359 23.88084 23.94961 23.95560 23.95807 24.06489 24.10000 24.10250 24.19415 35.62504 49.86970 49.90650 49.92564 50.02527 189.27886 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 S O O O O 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 0.939868 -0.049701 -0.271519 -0.196953 -0.386340 0.056099 -0.726087 -0.069035 -0.236575 -0.089337 -0.262752 -0.692029 -0.127715 -0.247982 0.473371 -0.349845 -0.389869 -0.114951 0.283532 0.285948 0.233270 0.225261 0.184531 0.192203 0.207846 0.319506 0.154695 0.172933 0.161811 0.161515 0.158301 -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 S O O O O N C C C C C C C C C C C C 0.939868 -0.049701 -0.271519 -0.196953 -0.386340 0.375605 -0.156607 -0.069035 0.221956 -0.089337 -0.262752 -0.107449 -0.127715 -0.093288 0.646304 -0.188033 -0.228354 0.043349 -0.00000 -2.38536717e+00 3.90869294e-01 -1.66703385e+00 3.26748709e+02 -2.27406437e+01 2.39437390e+02 8.06957937e+00 2.72784697e+01 1.91646080e+02 -7.2636 -0.0013 0.0010 0.0011 5.6815 13.7251 22.7542 35.5256 53.0036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2096 35.2030 52.9844 63.7886 94.8291 118.5826 139.6577 158.8341 182.7696 220.0823 240.0739 269.9032 310.0156 338.6518 349.0741 367.1790 396.5860 418.1424 442.1547 450.4563 477.6637 515.3898 520.8837 584.2844 602.8264 619.9240 630.1802 647.4019 703.5503 705.3016 748.3696 772.2078 809.8980 844.7692 869.5258 874.8093 904.0316 922.3196 989.0533 995.1988 1002.4833 1006.4856 1010.7337 1040.0216 1048.3192 1054.7873 1062.2968 1087.8660 1096.3776 1120.0130 1178.5771 1181.2295 1201.9770 1204.3050 1237.0377 1263.0681 1277.5518 1280.7131 1333.3673 1346.6381 1354.7060 1405.5236 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1219.1912724 6.674E-9 7.65E-6 0.2388593 0.2553028 -1218.9359696 -1218.9350254 -1218.9980785 23.1672196,-11.8992831,-11.2679365,-0.0625091,0.4899491,1.3061189 C01 [X(C12H13N1O4S1)] -2.3988357 -0.3068812 1.6652833 1.8968407 0.1706941 -0.0933694 0.2158423 2.8490612 -0.1219474 -0.1556568 -0.0540915 2.6591129 -2.118547 0.099103 0.3644474 0.5844446 -0.9159748 -0.0178916 0.1471375 0.0103126 -0.4165306 -0.9376371 -0.1548231 -0.1483471 -0.2354872 -1.4466089 -0.2440735 -0.2600986 -0.4865437 -1.1410998 -0.9786302 -0.1718506 0.3230434 -0.0910566 -0.9921176 0.2217287 0.3779535 0.4177646 -1.4863396 -0.9920711 0.2797196 0.1793737 -0.3240129 -1.4696004 -0.5805124 -0.361499 -0.6803678 -0.849233 -2.341252 -0.5371501 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-0.0984362 0.0667193 -0.0976542 0.1055388 0.1584883 -0.0322666 -0.0256207 -0.0342297 0.1054077 -0.0783803 -0.0233391 -0.0756592 0.1344456 0.0471237 -0.0741846 -0.0515917 -0.0834906 0.0311866 -0.117794 -0.0606956 -0.1174231 0.0870431 0.0334424 0.0611752 0.062172 0.0759926 0.0462854 -0.1150898 0.0773565 -0.1117323 0.0786016 -0.1257394 -0.0152954 0.010985 -0.0129611 0.1398543 -0.0420225 0.0126399 -0.0412612 0.1567634 327.4769816|21.085245|240.3406343|-7.6331791|26.0759294|190.0145629 -0.000000836 0.000001170 -0.000001332 0.000004089 0.000003475 0.000010575 0.000002824 0.000001915 -0.000004734 -0.000005383 -0.000005710 -0.000001343 -0.000003225 -0.000004497 0.000006661 -0.000000344 -0.000005529 0.000000645 -0.000003711 -0.000000861 0.000008742 0.000005033 -0.000005143 0.000005770 0.000002406 0.000006473 0.000008018 -0.000002030 0.000003894 0.000017118 -0.000005882 0.000003713 0.000002276 0.000001986 0.000004735 0.000015804 0.000000373 0.000004161 -0.000009765 -0.000000447 -0.000001610 -0.000014186 -0.000001025 -0.000004808 -0.000008275 0.000006611 -0.000002151 -0.000019094 -0.000006378 -0.000007404 -0.000011498 -0.000000444 0.000000524 -0.000014802 -0.000004355 -0.000002682 0.000009222 -0.000000297 0.000000565 0.000002992 0.000005202 0.000006949 0.000007815 0.000001469 0.000005781 0.000015155 0.000002496 0.000006992 0.000017234 -0.000000294 0.000002192 0.000012404 -0.000003612 -0.000001141 0.000018432 0.000004755 0.000003570 -0.000005610 0.000006550 0.000003125 -0.000013344 -0.000005181 -0.000007244 -0.000002293 0.000004892 0.000001709 -0.000021654 -0.000005171 -0.000007544 -0.000010658 -0.000000072 -0.000004617 -0.000020274 254.19769999999983 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;6;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6653,1.2445,-.5182;-3.5686,-.9848,.5135;-1.26,2.1561,.5784;-1.0953,1.5231,-1.8511;.403,-1.8759,-.9446;1.0347,-.0191,.2461;-3.4631,1.1899,-.6121;-1.302,-.4425,-.0774;-3.9738,.4006,.5733;-2.2796,-1.3071,.3101;.1203,-.8654,-.3076;-2.0666,-2.7655,.5586;2.4441,-.0314,.1425;3.135,.9336,.8913;3.1623,-.9288,-.6583;4.5224,.9991,.8435;4.5544,-.848,-.6976;5.2429,.1067,.0479;-3.7224,.7281,-1.5659;-3.8062,2.2258,-.5799;-3.625,.8195,1.5214;-5.062,.381,.5694;-2.625,-3.0559,1.451;-1.0171,-3.02,.6771;-2.4642,-3.3309,-.2904;.6653,.7155,.8391;2.579,1.6332,1.5074;2.6444,-1.6752,-1.2394;5.0398,1.7512,1.4288;5.1013,-1.5463,-1.3218;6.3252,.1569,.0103; Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H13NO4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.19769999999983 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;6;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6653,1.2445,-.5182;-3.5686,-.9848,.5135;-1.26,2.1561,.5784;-1.0953,1.5231,-1.8511;.403,-1.8759,-.9446;1.0347,-.0191,.2461;-3.4631,1.1899,-.6121;-1.302,-.4425,-.0774;-3.9738,.4006,.5733;-2.2796,-1.3071,.3101;.1203,-.8654,-.3076;-2.0666,-2.7654,.5586;2.4441,-.0314,.1425;3.135,.9336,.8913;3.1623,-.9288,-.6583;4.5224,.9991,.8435;4.5544,-.848,-.6976;5.2429,.1067,.0479;-3.7224,.7281,-1.5659;-3.8062,2.2258,-.5799;-3.625,.8195,1.5214;-5.062,.381,.5694;-2.625,-3.0559,1.451;-1.0171,-3.02,.6771;-2.4642,-3.3309,-.2904;.6653,.7155,.8391;2.579,1.6332,1.5074;2.6444,-1.6752,-1.2394;5.0398,1.7512,1.4288;5.1013,-1.5463,-1.3218;6.3252,.1569,.0103; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/oxycarborxin/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxycarborxin CONF3 octanol 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 5.6000000 5.6000000 5.6000000 5.6000000 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 500 A 482 A 482 766 500 70 70 1493.1848146566 31 31 31 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 -0.0326612654 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.107555 0.000000 1.482480 3.898650 0.000000 1.476211 4.242385 2.516050 0.000000 3.767893 4.323650 4.619814 3.823588 0.000000 3.077452 4.711073 3.179253 3.363558 2.294444 0.000000 1.801155 2.450984 2.684219 2.693090 4.945393 4.735893 0.000000 1.781144 2.404341 2.680487 2.655605 2.390312 2.396635 2.760683 0.000000 2.689386 1.444703 3.232155 3.927253 5.161722 5.036694 1.512905 2.876304 0.000000 2.752130 1.344122 3.620186 3.752735 3.015700 3.556361 2.913061 1.361416 2.419876 0.000000 2.772136 3.781095 3.438051 3.092752 1.227506 1.363400 4.142264 1.501587 4.375035 2.517233 0.000000 4.171380 2.329979 4.987292 5.014099 3.024854 4.154248 4.354936 2.526865 3.696184 1.494643 3.023726 0.000000 4.353301 6.099090 4.323811 4.349486 2.958028 1.413254 6.079162 3.774947 6.446828 4.895818 2.509577 5.290959 0.000000 5.012591 6.982948 4.572579 5.075819 4.327557 2.394868 6.772131 4.745421 7.135883 5.888735 3.709747 6.391435 1.403330 0.000000 5.296099 6.832387 5.531976 5.055875 2.931357 2.484391 6.956125 4.528101 7.362644 5.540381 3.062792 5.674114 1.400836 2.422858 0.000000 6.340424 8.337154 5.902897 6.252483 5.332156 3.682047 8.119316 6.070338 8.521500 7.202095 4.917238 7.593882 2.423335 1.389687 2.796713 0.000000 6.564696 8.213918 6.667818 6.234730 4.283878 3.737099 8.272922 5.903047 8.712320 6.923164 4.451213 7.006561 2.413696 2.777241 1.394968 2.405741 0.000000 7.024133 8.891077 6.838822 6.766511 5.323583 4.214797 8.797995 6.569099 9.236392 7.658767 5.226130 7.870137 2.803857 2.416273 2.428938 1.395937 1.393257 0.000000 2.365621 2.698443 3.563821 2.759487 4.917925 5.145035 1.090925 3.073177 2.178661 3.121339 4.346169 4.411349 6.443652 7.287250 7.139211 8.593845 8.470142 9.130574 0.000000 2.355848 3.399956 2.798167 3.075450 5.888468 5.399599 1.091677 3.693690 2.165443 3.950113 5.004703 5.406894 6.684474 7.212094 7.649647 8.537855 8.908471 9.315086 1.795015 0.000000 2.860288 2.067555 2.875648 4.274170 5.438037 4.903356 2.171501 3.089643 1.093677 2.792874 4.495822 4.025932 6.281710 6.790336 7.340034 8.177520 8.637586 9.017793 3.090220 2.534956 0.000000 3.669646 2.024528 4.196041 4.785171 6.103468 6.118347 2.146314 3.903132 1.088372 3.264713 5.401787 4.344265 7.529513 8.221940 8.417969 9.608172 9.777052 10.321771 2.544523 2.510247 1.778640 0.000000 4.826279 2.461487 5.458085 5.849046 4.037397 4.905874 4.794366 3.304018 3.812808 2.116500 3.927864 1.092118 6.046160 7.029089 6.516705 8.239995 7.812530 8.595113 4.962364 5.780680 4.003053 4.304473 0.000000 4.476027 3.267842 5.182742 5.199719 2.440405 3.660689 5.036663 2.700668 4.522537 2.159321 2.627821 1.086386 4.604039 5.737315 4.860451 6.845884 6.135866 7.025670 5.137871 6.072615 4.717635 5.285753 1.784837 0.000000 4.650231 2.714759 5.684397 5.279249 3.281165 4.847459 4.640960 3.120690 4.116895 2.119027 3.571927 1.094770 5.930042 7.136787 6.128914 8.297385 7.455981 8.445807 4.436811 5.723706 4.675055 4.611449 1.770276 1.768293 0.000000 2.748430 4.574162 2.418738 3.315050 3.156871 1.013779 4.401758 2.459929 4.657399 3.611572 2.027627 4.433816 2.051129 2.479872 3.343767 3.867447 4.464390 4.685219 5.003633 4.928387 4.345522 5.743418 5.042248 4.100023 5.238577 0.000000 4.718885 6.755354 3.984251 4.979197 4.802204 2.589592 6.418454 4.677850 6.732854 5.803916 3.947464 6.467604 2.156870 1.085445 3.404998 2.149280 3.862675 3.399545 7.069080 6.743781 6.257196 7.799550 7.005232 5.939135 7.301249 2.225088 0.000000 5.255284 6.492300 5.764323 4.958651 2.269516 2.745970 6.775224 4.294536 7.169028 5.175130 2.809735 5.158885 2.156808 3.403891 1.078521 3.875215 2.150863 3.403667 6.813065 7.567140 7.290492 8.178476 6.075444 4.345982 5.453381 3.735267 4.300552 0.000000 7.000357 9.078948 6.369760 6.960555 6.347322 4.535805 8.762422 6.877406 9.154265 8.011144 5.836325 8.465074 3.401455 2.141361 3.881095 1.084425 3.393055 2.157008 9.316133 9.083549 8.715238 10.230433 9.047542 7.746908 9.224580 4.533897 2.464831 4.959609 0.000000 7.363490 8.879779 7.601611 6.935342 4.724889 4.618209 9.018856 6.615768 9.473084 7.562955 5.128552 7.510022 3.391137 3.861844 2.140372 3.391575 1.084629 2.151396 9.115353 9.701623 9.477873 10.515867 8.346467 6.603185 7.841271 5.427991 4.947271 2.461698 4.294563 0.000000 8.081464 9.972158 7.864767 7.771459 6.333759 5.298696 9.862369 7.651191 10.317272 8.733641 6.296559 8.902961 3.887936 3.399491 3.410204 2.157252 2.155612 1.084083 10.186505 10.357284 10.086126 11.403124 9.617929 8.027859 9.460924 5.747453 4.295881 4.297350 2.491232 2.484654 0.000000 C12H13NO4S 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 0 254.19769999999983 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;6;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6645,-1.2267,.3947;-3.5293,1.0598,-.5806;-1.267,-2.112,-.726;-1.1057,-1.5523,1.7217;.4474,1.8489,.9217;1.0577,.0182,-.3196;-3.4618,-1.148,.4817;-1.2741,.4668,.005;-3.9546,-.3171,-.6827;-2.2368,1.3568,-.3617;.1531,.8616,.2542;-2.001,2.8184,-.5666;2.4666,.0065,-.2089;3.1471,-.9465,-.9822;3.1938,.8694,.6211;4.533,-1.0341,-.9297;4.5844,.7668,.6646;5.2626,-.176,-.105;-3.7192,-.7104,1.4472;-3.8199,-2.1773,.4177;-3.6072,-.7135,-1.6409;-5.0424,-.2814,-.6834;-2.5505,3.143,-1.4529;-.9473,3.0606,-.6727;-2.3947,3.3648,.2965;.6807,-.6932,-.9355;2.584,-1.6196,-1.6211;2.6839,1.6063,1.2212;5.0423,-1.7764,-1.5343;5.1382,1.4384,1.3115;6.3438,-.2434,-.0638; 0.8286366 0.2206825 0.1937132 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= 482 RedAO= T EigKep= 2.01D-06 NBF= 482 NBsUse= 481 1.00D-06 EigRej= 4.50D-07 NBFU= 481 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= 500 500 500 500 500 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1219.19127243162 -1219.19127243 1 1.215305618323e+03 -5.849604478783e+03 1.921951504937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774360111 LenY= 3774109611 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. PT583.700S 2022-01-11T18:03:01.000 -89.06810 -19.19199 -19.13353 -19.13331 -19.11406 -14.36692 -10.30683 -10.28881 -10.25551 -10.22996 -10.22536 -10.21692 -10.17995 -10.17876 -10.17765 -10.17738 -10.17560 -10.17354 -8.13271 -6.09530 -6.09433 -6.09377 -1.12722 -1.10881 -1.06531 -1.01829 -0.95960 -0.86019 -0.83798 -0.83642 -0.76479 -0.75449 -0.73658 -0.70639 -0.65684 -0.64866 -0.62475 -0.59009 -0.56999 -0.56221 -0.54260 -0.53314 -0.51482 -0.49409 -0.48670 -0.48228 -0.47480 -0.45924 -0.45125 -0.44726 -0.44341 -0.43637 -0.42725 -0.42379 -0.42342 -0.40845 -0.38379 -0.37342 -0.36916 -0.36220 -0.35367 -0.35242 -0.34776 -0.32688 -0.32465 -0.31642 -0.28942 -0.26489 -0.26220 -0.23502 -0.05224 -0.02316 -0.01940 0.00060 0.00863 0.01104 0.01732 0.02156 0.02881 0.03632 0.03701 0.04307 0.04559 0.04835 0.05340 0.05381 0.05821 0.06334 0.06965 0.07447 0.07505 0.07929 0.08329 0.08907 0.09278 0.09624 0.10031 0.10169 0.10574 0.11050 0.11692 0.12098 0.12928 0.13018 0.13268 0.13643 0.13970 0.14167 0.14436 0.15158 0.15371 0.15635 0.16185 0.16437 0.16927 0.17227 0.17751 0.18072 0.18433 0.18773 0.19244 0.19572 0.20068 0.20488 0.20871 0.21145 0.21495 0.21615 0.22014 0.22355 0.22484 0.23007 0.23526 0.23755 0.23938 0.24416 0.24930 0.24973 0.25835 0.25959 0.26289 0.27040 0.27458 0.27605 0.28004 0.28519 0.28698 0.28827 0.29081 0.29998 0.30520 0.30846 0.31129 0.31335 0.31720 0.32089 0.32423 0.33100 0.33293 0.33914 0.34574 0.34806 0.35351 0.36037 0.36722 0.37053 0.37534 0.38292 0.38513 0.39717 0.40515 0.40893 0.41861 0.42769 0.43000 0.44568 0.44851 0.47454 0.47645 0.49349 0.49900 0.50916 0.51302 0.51892 0.52298 0.53679 0.53947 0.54509 0.55034 0.55154 0.56397 0.56993 0.57604 0.58027 0.58573 0.60291 0.61659 0.61951 0.62189 0.63270 0.64793 0.65630 0.66453 0.67162 0.68268 0.68394 0.68727 0.69092 0.69348 0.69791 0.70362 0.71483 0.72017 0.72886 0.73738 0.73845 0.74438 0.75166 0.76076 0.77349 0.79493 0.80654 0.81753 0.82239 0.82635 0.83078 0.83798 0.84867 0.86357 0.86638 0.87001 0.87525 0.88278 0.88761 0.89845 0.90653 0.91994 0.93606 0.95629 0.96352 0.97891 0.99724 1.00763 1.01157 1.01763 1.01896 1.02604 1.04509 1.04706 1.06466 1.07850 1.08703 1.09480 1.10731 1.12105 1.13412 1.14149 1.14674 1.15146 1.17030 1.17815 1.18952 1.19786 1.21314 1.22202 1.23389 1.25146 1.25368 1.27516 1.28041 1.28914 1.30539 1.32188 1.33229 1.34566 1.35868 1.39766 1.41617 1.44637 1.46122 1.48375 1.48890 1.49991 1.51451 1.52149 1.52772 1.54677 1.55372 1.55880 1.56449 1.56708 1.57073 1.57483 1.58775 1.59388 1.60622 1.61667 1.62492 1.64938 1.65995 1.66225 1.66604 1.67432 1.68950 1.69944 1.71217 1.72311 1.72917 1.73782 1.74654 1.76519 1.76959 1.78361 1.79227 1.82293 1.83226 1.86445 1.86848 1.87364 1.88085 1.89445 1.90066 1.91937 1.92787 1.94456 1.94922 1.95463 1.96904 1.97619 1.97975 1.98900 2.00127 2.01695 2.03130 2.05090 2.06071 2.06615 2.08271 2.09742 2.11472 2.15269 2.16913 2.19393 2.20306 2.21585 2.24011 2.24337 2.25075 2.29076 2.30660 2.33522 2.37857 2.39926 2.41851 2.42623 2.44257 2.45656 2.46988 2.48178 2.49558 2.51279 2.51766 2.55089 2.57060 2.59541 2.60579 2.62547 2.63677 2.64303 2.64574 2.66964 2.67575 2.69977 2.72458 2.72545 2.73837 2.74923 2.76203 2.76902 2.77816 2.78118 2.79259 2.79535 2.80583 2.81990 2.82547 2.83240 2.84008 2.85407 2.86512 2.87302 2.88323 2.89750 2.89926 2.90392 2.91276 2.93617 2.94192 2.96471 2.96736 2.98611 3.00289 3.01566 3.04073 3.06649 3.07941 3.08940 3.10455 3.16212 3.17378 3.21201 3.23077 3.25393 3.28278 3.31666 3.34301 3.34921 3.35963 3.37509 3.40915 3.45449 3.48797 3.52241 3.52936 3.55484 3.58657 3.62310 3.66749 3.74448 3.77766 3.81087 3.83955 3.86364 3.90189 3.92820 3.99241 4.00450 4.02331 4.05295 4.15516 4.15879 4.18286 4.20254 4.33699 4.83563 4.84909 5.02524 5.04446 5.05210 5.06787 5.08795 5.10742 5.12620 5.15856 5.27568 5.27776 5.35178 5.72977 5.79006 8.16225 17.38482 17.43635 17.48618 23.58577 23.63790 23.82006 23.86359 23.88084 23.94961 23.95560 23.95807 24.06489 24.10000 24.10250 24.19415 35.62504 49.86970 49.90650 49.92564 50.02527 189.27886 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 S O O O O 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 0.939868 -0.049701 -0.271519 -0.196953 -0.386341 0.056099 -0.726087 -0.069035 -0.236575 -0.089337 -0.262752 -0.692029 -0.127715 -0.247982 0.473371 -0.349845 -0.389869 -0.114951 0.283532 0.285948 0.233270 0.225261 0.184531 0.192203 0.207846 0.319506 0.154695 0.172933 0.161811 0.161515 0.158301 -0.00000 -6.0630 0.9935 -4.2372 7.4633 -72.3410 -119.5982 -118.5586 -0.6095 -0.4104 1.7358 31.1582 -16.0989 -15.0593 -0.6095 -0.4104 1.7358 -102.3400 20.9957 -13.9546 -22.8243 -42.7533 3.4776 -14.9189 5.5389 -11.5403 19.1966 -4759.5043 -1314.3916 -517.1375 155.0292 26.2896 -43.2695 -20.8486 22.1451 21.0734 -1113.8308 -1023.7817 -313.7864 82.1704 -11.9361 -18.2615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-01-11T00:00:00.000 0 Wavefunction oxycarborxin CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1219.1912724 RMSD=1.943e-09 Dipole=-2.3988356,-0.3068809,1.6652834 Quadrupole=23.1672204,-11.8992839,-11.2679365,-0.0625084,0.4899497,1.3061181 PG=C01 [X(C12H13N1O4S1)] 0 -1.6652656489 1.2445410222 -0.518160579 0 -3.5685884513 -0.9847965158 0.5134954652 0 -1.2599595292 2.1561413983 0.5784060842 0 -1.0953083273 1.5230527938 -1.8511197573 0 0.4030302931 -1.8759248803 -0.9446130235 0 1.0346916085 -0.0191276527 0.2460932234 0 -3.463137093 1.1898722889 -0.6121244811 0 -1.3019556843 -0.4425372345 -0.0774259077 0 -3.973805464 0.400624229 0.5732817924 0 -2.2796350916 -1.3070929509 0.3100518993 0 0.1203429899 -0.8654366147 -0.3076100537 0 -2.0665747542 -2.765450229 0.5585627421 0 2.444087367 -0.0313989264 0.1424660888 0 3.1350373122 0.9336019871 0.8912635028 0 3.1623356007 -0.9287736051 -0.6582702726 0 4.5223571474 0.9991006649 0.843476383 0 4.5544080544 -0.8479956734 -0.6975612843 0 5.2429439473 0.1066895688 0.0478645028 0 -3.7223769386 0.7281118013 -1.5659003208 0 -3.8061574939 2.2257581749 -0.579941028 0 -3.6250327887 0.8195486858 1.5214325586 0 -5.0619930654 0.3809749194 0.5694030923 0 -2.6250215559 -3.0559455036 1.4510146075 0 -1.0170973741 -3.019965899 0.6771102148 0 -2.4642221584 -3.3308747409 -0.2903740242 0 0.6653285707 0.7154560235 0.8391412808 0 2.5790215472 1.6331940779 1.5073879165 0 2.6443515103 -1.6752231871 -1.2394012975 0 5.0397732535 1.7511793563 1.4288274863 0 5.1012899946 -1.5463083673 -1.3218197663 0 6.3252134007 0.1568876203 0.0103369356 Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H13NO4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.19769999999983 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;6;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6653,1.2445,-.5182;-3.5686,-.9848,.5135;-1.26,2.1561,.5784;-1.0953,1.5231,-1.8511;.403,-1.8759,-.9446;1.0347,-.0191,.2461;-3.4631,1.1899,-.6121;-1.302,-.4425,-.0774;-3.9738,.4006,.5733;-2.2796,-1.3071,.3101;.1203,-.8654,-.3076;-2.0666,-2.7654,.5586;2.4441,-.0314,.1425;3.135,.9336,.8913;3.1623,-.9288,-.6583;4.5224,.9991,.8435;4.5544,-.848,-.6976;5.2429,.1067,.0479;-3.7224,.7281,-1.5659;-3.8062,2.2258,-.5799;-3.625,.8195,1.5214;-5.062,.381,.5694;-2.625,-3.0559,1.451;-1.0171,-3.02,.6771;-2.4642,-3.3309,-.2904;.6653,.7155,.8391;2.579,1.6332,1.5074;2.6444,-1.6752,-1.2394;5.0398,1.7512,1.4288;5.1013,-1.5463,-1.3218;6.3252,.1569,.0103; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/oxycarborxin/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 oxycarborxin CONF3 octanol 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 5.6000000 5.6000000 5.6000000 5.6000000 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 500 A 482 A 482 766 500 70 70 1493.1848146566 31 31 31 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 -0.0326612654 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.107555 0.000000 1.482480 3.898650 0.000000 1.476211 4.242385 2.516050 0.000000 3.767893 4.323650 4.619814 3.823588 0.000000 3.077452 4.711073 3.179253 3.363558 2.294444 0.000000 1.801155 2.450984 2.684219 2.693090 4.945393 4.735893 0.000000 1.781144 2.404341 2.680487 2.655605 2.390312 2.396635 2.760683 0.000000 2.689386 1.444703 3.232155 3.927253 5.161722 5.036694 1.512905 2.876304 0.000000 2.752130 1.344122 3.620186 3.752735 3.015700 3.556361 2.913061 1.361416 2.419876 0.000000 2.772136 3.781095 3.438051 3.092752 1.227506 1.363400 4.142264 1.501587 4.375035 2.517233 0.000000 4.171380 2.329979 4.987292 5.014099 3.024854 4.154248 4.354936 2.526865 3.696184 1.494643 3.023726 0.000000 4.353301 6.099090 4.323811 4.349486 2.958028 1.413254 6.079162 3.774947 6.446828 4.895818 2.509577 5.290959 0.000000 5.012591 6.982948 4.572579 5.075819 4.327557 2.394868 6.772131 4.745421 7.135883 5.888735 3.709747 6.391435 1.403330 0.000000 5.296099 6.832387 5.531976 5.055875 2.931357 2.484391 6.956125 4.528101 7.362644 5.540381 3.062792 5.674114 1.400836 2.422858 0.000000 6.340424 8.337154 5.902897 6.252483 5.332156 3.682047 8.119316 6.070338 8.521500 7.202095 4.917238 7.593882 2.423335 1.389687 2.796713 0.000000 6.564696 8.213918 6.667818 6.234730 4.283878 3.737099 8.272922 5.903047 8.712320 6.923164 4.451213 7.006561 2.413696 2.777241 1.394968 2.405741 0.000000 7.024133 8.891077 6.838822 6.766511 5.323583 4.214797 8.797995 6.569099 9.236392 7.658767 5.226130 7.870137 2.803857 2.416273 2.428938 1.395937 1.393257 0.000000 2.365621 2.698443 3.563821 2.759487 4.917925 5.145035 1.090925 3.073177 2.178661 3.121339 4.346169 4.411349 6.443652 7.287250 7.139211 8.593845 8.470142 9.130574 0.000000 2.355848 3.399956 2.798167 3.075450 5.888468 5.399599 1.091677 3.693690 2.165443 3.950113 5.004703 5.406894 6.684474 7.212094 7.649647 8.537855 8.908471 9.315086 1.795015 0.000000 2.860288 2.067555 2.875648 4.274170 5.438037 4.903356 2.171501 3.089643 1.093677 2.792874 4.495822 4.025932 6.281710 6.790336 7.340034 8.177520 8.637586 9.017793 3.090220 2.534956 0.000000 3.669646 2.024528 4.196041 4.785171 6.103468 6.118347 2.146314 3.903132 1.088372 3.264713 5.401787 4.344265 7.529513 8.221940 8.417969 9.608172 9.777052 10.321771 2.544523 2.510247 1.778640 0.000000 4.826279 2.461487 5.458085 5.849046 4.037397 4.905874 4.794366 3.304018 3.812808 2.116500 3.927864 1.092118 6.046160 7.029089 6.516705 8.239995 7.812530 8.595113 4.962364 5.780680 4.003053 4.304473 0.000000 4.476027 3.267842 5.182742 5.199719 2.440405 3.660689 5.036663 2.700668 4.522537 2.159321 2.627821 1.086386 4.604039 5.737315 4.860451 6.845884 6.135866 7.025670 5.137871 6.072615 4.717635 5.285753 1.784837 0.000000 4.650231 2.714759 5.684397 5.279249 3.281165 4.847459 4.640960 3.120690 4.116895 2.119027 3.571927 1.094770 5.930042 7.136787 6.128914 8.297385 7.455981 8.445807 4.436811 5.723706 4.675055 4.611449 1.770276 1.768293 0.000000 2.748430 4.574162 2.418738 3.315050 3.156871 1.013779 4.401758 2.459929 4.657399 3.611572 2.027627 4.433816 2.051129 2.479872 3.343767 3.867447 4.464390 4.685219 5.003633 4.928387 4.345522 5.743418 5.042248 4.100023 5.238577 0.000000 4.718885 6.755354 3.984251 4.979197 4.802204 2.589592 6.418454 4.677850 6.732854 5.803916 3.947464 6.467604 2.156870 1.085445 3.404998 2.149280 3.862675 3.399545 7.069080 6.743781 6.257196 7.799550 7.005232 5.939135 7.301249 2.225088 0.000000 5.255284 6.492300 5.764323 4.958651 2.269516 2.745970 6.775224 4.294536 7.169028 5.175130 2.809735 5.158885 2.156808 3.403891 1.078521 3.875215 2.150863 3.403667 6.813065 7.567140 7.290492 8.178476 6.075444 4.345982 5.453381 3.735267 4.300552 0.000000 7.000357 9.078948 6.369760 6.960555 6.347322 4.535805 8.762422 6.877406 9.154265 8.011144 5.836325 8.465074 3.401455 2.141361 3.881095 1.084425 3.393055 2.157008 9.316133 9.083549 8.715238 10.230433 9.047542 7.746908 9.224580 4.533897 2.464831 4.959609 0.000000 7.363490 8.879779 7.601611 6.935342 4.724889 4.618209 9.018856 6.615768 9.473084 7.562955 5.128552 7.510022 3.391137 3.861844 2.140372 3.391575 1.084629 2.151396 9.115353 9.701623 9.477873 10.515867 8.346467 6.603185 7.841271 5.427991 4.947271 2.461698 4.294563 0.000000 8.081464 9.972158 7.864767 7.771459 6.333759 5.298696 9.862369 7.651191 10.317272 8.733641 6.296559 8.902961 3.887936 3.399491 3.410204 2.157252 2.155612 1.084083 10.186505 10.357284 10.086126 11.403124 9.617929 8.027859 9.460924 5.747453 4.295881 4.297350 2.491232 2.484654 0.000000 C12H13NO4S 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 0 254.19769999999983 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;6;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6645,-1.2267,.3947;-3.5293,1.0598,-.5806;-1.267,-2.112,-.726;-1.1057,-1.5523,1.7217;.4474,1.8489,.9217;1.0577,.0182,-.3196;-3.4618,-1.148,.4817;-1.2741,.4668,.005;-3.9546,-.3171,-.6827;-2.2368,1.3568,-.3617;.1531,.8616,.2542;-2.001,2.8184,-.5666;2.4666,.0065,-.2089;3.1471,-.9465,-.9822;3.1938,.8694,.6211;4.533,-1.0341,-.9297;4.5844,.7668,.6646;5.2626,-.176,-.105;-3.7192,-.7104,1.4472;-3.8199,-2.1773,.4177;-3.6072,-.7135,-1.6409;-5.0424,-.2814,-.6834;-2.5505,3.143,-1.4529;-.9473,3.0606,-.6727;-2.3947,3.3648,.2965;.6807,-.6932,-.9355;2.584,-1.6196,-1.6211;2.6839,1.6063,1.2212;5.0423,-1.7764,-1.5343;5.1382,1.4384,1.3115;6.3438,-.2434,-.0638; 0.8286366 0.2206825 0.1937132 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= 482 RedAO= T EigKep= 2.01D-06 NBF= 482 NBsUse= 481 1.00D-06 EigRej= 4.50D-07 NBFU= 481 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= 500 500 500 500 500 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1219.19127243162 -1219.19127243 1 1.215305618323e+03 -5.849604478783e+03 1.921951504937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774360111 LenY= 3774109611 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 4.4224 280.35 0.4500 0.000 70 71 0.69375 -1219.02875080 2 Singlet-A 4.7817 259.29 0.0078 0.000 67 71 -0.30995 68 71 -0.39453 69 71 0.42238 70 71 0.10589 70 72 -0.11967 3 Singlet-A 4.8725 254.46 0.0030 0.000 68 71 0.35224 68 72 0.10777 69 71 0.29528 69 72 0.12695 70 73 0.49094 4 Singlet-A 5.1723 239.71 0.2305 0.000 67 71 -0.25712 70 72 0.64470 5 Singlet-A 5.3981 229.68 0.0629 0.000 67 71 0.11619 68 71 -0.37467 69 71 -0.37143 69 72 0.18200 70 73 0.39143 6 Singlet-A 5.4446 227.72 0.0306 0.000 67 71 0.53183 68 71 -0.19818 68 72 -0.12704 69 71 0.26978 70 72 0.21607 70 73 -0.10586 7 Singlet-A 5.7280 216.45 0.0001 0.000 70 74 0.64507 70 76 0.25593 8 Singlet-A 5.7789 214.55 0.1513 0.000 67 72 0.17828 68 71 -0.14798 68 72 0.47714 69 72 -0.41182 9 Singlet-A 5.9702 207.67 0.0162 0.000 68 72 -0.14359 68 73 0.16243 69 73 0.24913 70 75 0.58725 70 76 -0.10071 10 Singlet-A 6.0559 204.73 0.0332 0.000 68 72 -0.26500 68 73 0.42935 69 72 -0.25286 69 73 -0.37174 70 73 0.15081 PT17091.400S 2022-01-11T18:20:56.000 -89.06810 -19.19199 -19.13353 -19.13331 -19.11406 -14.36692 -10.30683 -10.28881 -10.25551 -10.22996 -10.22536 -10.21692 -10.17995 -10.17876 -10.17765 -10.17738 -10.17560 -10.17354 -8.13271 -6.09530 -6.09433 -6.09377 -1.12722 -1.10881 -1.06531 -1.01829 -0.95960 -0.86019 -0.83798 -0.83642 -0.76479 -0.75449 -0.73658 -0.70639 -0.65684 -0.64866 -0.62475 -0.59009 -0.56999 -0.56221 -0.54260 -0.53314 -0.51482 -0.49409 -0.48670 -0.48228 -0.47480 -0.45924 -0.45125 -0.44726 -0.44341 -0.43637 -0.42725 -0.42379 -0.42342 -0.40845 -0.38379 -0.37342 -0.36916 -0.36220 -0.35367 -0.35242 -0.34776 -0.32688 -0.32465 -0.31642 -0.28942 -0.26489 -0.26220 -0.23502 -0.05224 -0.02316 -0.01940 0.00060 0.00863 0.01104 0.01732 0.02156 0.02881 0.03632 0.03701 0.04307 0.04559 0.04835 0.05340 0.05381 0.05821 0.06334 0.06965 0.07447 0.07505 0.07929 0.08329 0.08907 0.09278 0.09624 0.10031 0.10169 0.10574 0.11050 0.11692 0.12098 0.12928 0.13018 0.13268 0.13643 0.13970 0.14167 0.14436 0.15158 0.15371 0.15635 0.16185 0.16437 0.16927 0.17227 0.17751 0.18072 0.18433 0.18773 0.19244 0.19572 0.20068 0.20488 0.20871 0.21145 0.21495 0.21615 0.22014 0.22355 0.22484 0.23007 0.23526 0.23755 0.23938 0.24416 0.24930 0.24973 0.25835 0.25959 0.26289 0.27040 0.27458 0.27605 0.28004 0.28519 0.28698 0.28827 0.29081 0.29998 0.30520 0.30846 0.31129 0.31335 0.31720 0.32089 0.32423 0.33100 0.33293 0.33914 0.34574 0.34806 0.35351 0.36037 0.36722 0.37053 0.37534 0.38292 0.38513 0.39717 0.40515 0.40893 0.41861 0.42769 0.43000 0.44568 0.44851 0.47454 0.47645 0.49349 0.49900 0.50916 0.51302 0.51892 0.52298 0.53679 0.53947 0.54509 0.55034 0.55154 0.56397 0.56993 0.57604 0.58027 0.58573 0.60291 0.61659 0.61951 0.62189 0.63270 0.64793 0.65630 0.66453 0.67162 0.68268 0.68394 0.68727 0.69092 0.69348 0.69791 0.70362 0.71483 0.72017 0.72886 0.73738 0.73845 0.74438 0.75166 0.76076 0.77349 0.79493 0.80654 0.81753 0.82239 0.82635 0.83078 0.83798 0.84867 0.86357 0.86638 0.87001 0.87525 0.88278 0.88761 0.89845 0.90653 0.91994 0.93606 0.95629 0.96352 0.97891 0.99724 1.00763 1.01157 1.01763 1.01896 1.02604 1.04509 1.04706 1.06466 1.07850 1.08703 1.09480 1.10731 1.12105 1.13412 1.14149 1.14674 1.15146 1.17030 1.17815 1.18952 1.19786 1.21314 1.22202 1.23389 1.25146 1.25368 1.27516 1.28041 1.28914 1.30539 1.32188 1.33229 1.34566 1.35868 1.39766 1.41617 1.44637 1.46122 1.48375 1.48890 1.49991 1.51451 1.52149 1.52772 1.54677 1.55372 1.55880 1.56449 1.56708 1.57073 1.57483 1.58775 1.59388 1.60622 1.61667 1.62492 1.64938 1.65995 1.66225 1.66604 1.67432 1.68950 1.69944 1.71217 1.72311 1.72917 1.73782 1.74654 1.76519 1.76959 1.78361 1.79227 1.82293 1.83226 1.86445 1.86848 1.87364 1.88085 1.89445 1.90066 1.91937 1.92787 1.94456 1.94922 1.95463 1.96904 1.97619 1.97975 1.98900 2.00127 2.01695 2.03130 2.05090 2.06071 2.06615 2.08271 2.09742 2.11472 2.15269 2.16913 2.19393 2.20306 2.21585 2.24011 2.24337 2.25075 2.29076 2.30660 2.33522 2.37857 2.39926 2.41851 2.42623 2.44257 2.45656 2.46988 2.48178 2.49558 2.51279 2.51766 2.55089 2.57060 2.59541 2.60579 2.62547 2.63677 2.64303 2.64574 2.66964 2.67575 2.69977 2.72458 2.72545 2.73837 2.74923 2.76203 2.76902 2.77816 2.78118 2.79259 2.79535 2.80583 2.81990 2.82547 2.83240 2.84008 2.85407 2.86512 2.87302 2.88323 2.89750 2.89926 2.90392 2.91276 2.93617 2.94192 2.96471 2.96736 2.98611 3.00289 3.01566 3.04073 3.06649 3.07941 3.08940 3.10455 3.16212 3.17378 3.21201 3.23077 3.25393 3.28278 3.31666 3.34301 3.34921 3.35963 3.37509 3.40915 3.45449 3.48797 3.52241 3.52936 3.55484 3.58657 3.62310 3.66749 3.74448 3.77766 3.81087 3.83955 3.86364 3.90189 3.92820 3.99241 4.00450 4.02331 4.05295 4.15516 4.15879 4.18286 4.20254 4.33699 4.83563 4.84909 5.02524 5.04446 5.05210 5.06787 5.08795 5.10742 5.12620 5.15856 5.27568 5.27776 5.35178 5.72977 5.79006 8.16225 17.38482 17.43635 17.48618 23.58577 23.63790 23.82006 23.86359 23.88084 23.94961 23.95560 23.95807 24.06489 24.10000 24.10250 24.19415 35.62504 49.86970 49.90650 49.92564 50.02527 189.27886 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 S O O O O 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 0.939868 -0.049701 -0.271519 -0.196953 -0.386341 0.056099 -0.726087 -0.069035 -0.236575 -0.089337 -0.262752 -0.692029 -0.127715 -0.247982 0.473371 -0.349845 -0.389869 -0.114951 0.283532 0.285948 0.233270 0.225261 0.184531 0.192203 0.207846 0.319506 0.154695 0.172933 0.161811 0.161515 0.158301 -0.00000 -6.0630 0.9935 -4.2372 7.4633 -72.3410 -119.5982 -118.5586 -0.6095 -0.4104 1.7358 31.1582 -16.0989 -15.0593 -0.6095 -0.4104 1.7358 -102.3400 20.9957 -13.9546 -22.8243 -42.7533 3.4776 -14.9189 5.5389 -11.5403 19.1966 -4759.5043 -1314.3916 -517.1375 155.0292 26.2896 -43.2695 -20.8486 22.1451 21.0734 -1113.8308 -1023.7817 -313.7864 82.1704 -11.9361 -18.2615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-01-11T00:00:00.000 0 Electronic spectrum oxycarborxin CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1219.1912724 RMSD=2.837e-09 PG=C01 [X(C12H13N1O4S1)] 0 -1.6652656489 1.2445410222 -0.518160579 0 -3.5685884513 -0.9847965158 0.5134954652 0 -1.2599595292 2.1561413983 0.5784060842 0 -1.0953083273 1.5230527938 -1.8511197573 0 0.4030302931 -1.8759248803 -0.9446130235 0 1.0346916085 -0.0191276527 0.2460932234 0 -3.463137093 1.1898722889 -0.6121244811 0 -1.3019556843 -0.4425372345 -0.0774259077 0 -3.973805464 0.400624229 0.5732817924 0 -2.2796350916 -1.3070929509 0.3100518993 0 0.1203429899 -0.8654366147 -0.3076100537 0 -2.0665747542 -2.765450229 0.5585627421 0 2.444087367 -0.0313989264 0.1424660888 0 3.1350373122 0.9336019871 0.8912635028 0 3.1623356007 -0.9287736051 -0.6582702726 0 4.5223571474 0.9991006649 0.843476383 0 4.5544080544 -0.8479956734 -0.6975612843 0 5.2429439473 0.1066895688 0.0478645028 0 -3.7223769386 0.7281118013 -1.5659003208 0 -3.8061574939 2.2257581749 -0.579941028 0 -3.6250327887 0.8195486858 1.5214325586 0 -5.0619930654 0.3809749194 0.5694030923 0 -2.6250215559 -3.0559455036 1.4510146075 0 -1.0170973741 -3.019965899 0.6771102148 0 -2.4642221584 -3.3308747409 -0.2903740242 0 0.6653285707 0.7154560235 0.8391412808 0 2.5790215472 1.6331940779 1.5073879165 0 2.6443515103 -1.6752231871 -1.2394012975 0 5.0397732535 1.7511793563 1.4288274863 0 5.1012899946 -1.5463083673 -1.3218197663 0 6.3252134007 0.1568876203 0.0103369356 Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H13NO4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.19769999999983 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;6;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6653,1.2445,-.5182;-3.5686,-.9848,.5135;-1.26,2.1561,.5784;-1.0953,1.5231,-1.8511;.403,-1.8759,-.9446;1.0347,-.0191,.2461;-3.4631,1.1899,-.6121;-1.302,-.4425,-.0774;-3.9738,.4006,.5733;-2.2796,-1.3071,.3101;.1203,-.8654,-.3076;-2.0666,-2.7654,.5586;2.4441,-.0314,.1425;3.135,.9336,.8913;3.1623,-.9288,-.6583;4.5224,.9991,.8435;4.5544,-.848,-.6976;5.2429,.1067,.0479;-3.7224,.7281,-1.5659;-3.8062,2.2258,-.5799;-3.625,.8195,1.5214;-5.062,.381,.5694;-2.625,-3.0559,1.451;-1.0171,-3.02,.6771;-2.4642,-3.3309,-.2904;.6653,.7155,.8391;2.579,1.6332,1.5074;2.6444,-1.6752,-1.2394;5.0398,1.7512,1.4288;5.1013,-1.5463,-1.3218;6.3252,.1569,.0103; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/oxycarborxin/octano #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxycarborxin CONF3 octanol 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 5.6000000 5.6000000 5.6000000 5.6000000 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 935 A 827 A 827 1201 935 70 70 1493.1848146566 31 31 31 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 -0.0326612654 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.107555 0.000000 1.482480 3.898650 0.000000 1.476211 4.242385 2.516050 0.000000 3.767893 4.323650 4.619814 3.823588 0.000000 3.077452 4.711073 3.179253 3.363558 2.294444 0.000000 1.801155 2.450984 2.684219 2.693090 4.945393 4.735893 0.000000 1.781144 2.404341 2.680487 2.655605 2.390312 2.396635 2.760683 0.000000 2.689386 1.444703 3.232155 3.927253 5.161722 5.036694 1.512905 2.876304 0.000000 2.752130 1.344122 3.620186 3.752735 3.015700 3.556361 2.913061 1.361416 2.419876 0.000000 2.772136 3.781095 3.438051 3.092752 1.227506 1.363400 4.142264 1.501587 4.375035 2.517233 0.000000 4.171380 2.329979 4.987292 5.014099 3.024854 4.154248 4.354936 2.526865 3.696184 1.494643 3.023726 0.000000 4.353301 6.099090 4.323811 4.349486 2.958028 1.413254 6.079162 3.774947 6.446828 4.895818 2.509577 5.290959 0.000000 5.012591 6.982948 4.572579 5.075819 4.327557 2.394868 6.772131 4.745421 7.135883 5.888735 3.709747 6.391435 1.403330 0.000000 5.296099 6.832387 5.531976 5.055875 2.931357 2.484391 6.956125 4.528101 7.362644 5.540381 3.062792 5.674114 1.400836 2.422858 0.000000 6.340424 8.337154 5.902897 6.252483 5.332156 3.682047 8.119316 6.070338 8.521500 7.202095 4.917238 7.593882 2.423335 1.389687 2.796713 0.000000 6.564696 8.213918 6.667818 6.234730 4.283878 3.737099 8.272922 5.903047 8.712320 6.923164 4.451213 7.006561 2.413696 2.777241 1.394968 2.405741 0.000000 7.024133 8.891077 6.838822 6.766511 5.323583 4.214797 8.797995 6.569099 9.236392 7.658767 5.226130 7.870137 2.803857 2.416273 2.428938 1.395937 1.393257 0.000000 2.365621 2.698443 3.563821 2.759487 4.917925 5.145035 1.090925 3.073177 2.178661 3.121339 4.346169 4.411349 6.443652 7.287250 7.139211 8.593845 8.470142 9.130574 0.000000 2.355848 3.399956 2.798167 3.075450 5.888468 5.399599 1.091677 3.693690 2.165443 3.950113 5.004703 5.406894 6.684474 7.212094 7.649647 8.537855 8.908471 9.315086 1.795015 0.000000 2.860288 2.067555 2.875648 4.274170 5.438037 4.903356 2.171501 3.089643 1.093677 2.792874 4.495822 4.025932 6.281710 6.790336 7.340034 8.177520 8.637586 9.017793 3.090220 2.534956 0.000000 3.669646 2.024528 4.196041 4.785171 6.103468 6.118347 2.146314 3.903132 1.088372 3.264713 5.401787 4.344265 7.529513 8.221940 8.417969 9.608172 9.777052 10.321771 2.544523 2.510247 1.778640 0.000000 4.826279 2.461487 5.458085 5.849046 4.037397 4.905874 4.794366 3.304018 3.812808 2.116500 3.927864 1.092118 6.046160 7.029089 6.516705 8.239995 7.812530 8.595113 4.962364 5.780680 4.003053 4.304473 0.000000 4.476027 3.267842 5.182742 5.199719 2.440405 3.660689 5.036663 2.700668 4.522537 2.159321 2.627821 1.086386 4.604039 5.737315 4.860451 6.845884 6.135866 7.025670 5.137871 6.072615 4.717635 5.285753 1.784837 0.000000 4.650231 2.714759 5.684397 5.279249 3.281165 4.847459 4.640960 3.120690 4.116895 2.119027 3.571927 1.094770 5.930042 7.136787 6.128914 8.297385 7.455981 8.445807 4.436811 5.723706 4.675055 4.611449 1.770276 1.768293 0.000000 2.748430 4.574162 2.418738 3.315050 3.156871 1.013779 4.401758 2.459929 4.657399 3.611572 2.027627 4.433816 2.051129 2.479872 3.343767 3.867447 4.464390 4.685219 5.003633 4.928387 4.345522 5.743418 5.042248 4.100023 5.238577 0.000000 4.718885 6.755354 3.984251 4.979197 4.802204 2.589592 6.418454 4.677850 6.732854 5.803916 3.947464 6.467604 2.156870 1.085445 3.404998 2.149280 3.862675 3.399545 7.069080 6.743781 6.257196 7.799550 7.005232 5.939135 7.301249 2.225088 0.000000 5.255284 6.492300 5.764323 4.958651 2.269516 2.745970 6.775224 4.294536 7.169028 5.175130 2.809735 5.158885 2.156808 3.403891 1.078521 3.875215 2.150863 3.403667 6.813065 7.567140 7.290492 8.178476 6.075444 4.345982 5.453381 3.735267 4.300552 0.000000 7.000357 9.078948 6.369760 6.960555 6.347322 4.535805 8.762422 6.877406 9.154265 8.011144 5.836325 8.465074 3.401455 2.141361 3.881095 1.084425 3.393055 2.157008 9.316133 9.083549 8.715238 10.230433 9.047542 7.746908 9.224580 4.533897 2.464831 4.959609 0.000000 7.363490 8.879779 7.601611 6.935342 4.724889 4.618209 9.018856 6.615768 9.473084 7.562955 5.128552 7.510022 3.391137 3.861844 2.140372 3.391575 1.084629 2.151396 9.115353 9.701623 9.477873 10.515867 8.346467 6.603185 7.841271 5.427991 4.947271 2.461698 4.294563 0.000000 8.081464 9.972158 7.864767 7.771459 6.333759 5.298696 9.862369 7.651191 10.317272 8.733641 6.296559 8.902961 3.887936 3.399491 3.410204 2.157252 2.155612 1.084083 10.186505 10.357284 10.086126 11.403124 9.617929 8.027859 9.460924 5.747453 4.295881 4.297350 2.491232 2.484654 0.000000 C12H13NO4S 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 0 254.19769999999983 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;6;2;3;4;5;1;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6645,-1.2267,.3947;-3.5293,1.0598,-.5806;-1.267,-2.112,-.726;-1.1057,-1.5523,1.7217;.4474,1.8489,.9217;1.0577,.0182,-.3196;-3.4618,-1.148,.4817;-1.2741,.4668,.005;-3.9546,-.3171,-.6827;-2.2368,1.3568,-.3617;.1531,.8616,.2542;-2.001,2.8184,-.5666;2.4666,.0065,-.2089;3.1471,-.9465,-.9822;3.1938,.8694,.6211;4.533,-1.0341,-.9297;4.5844,.7668,.6646;5.2626,-.176,-.105;-3.7192,-.7104,1.4472;-3.8199,-2.1773,.4177;-3.6072,-.7135,-1.6409;-5.0424,-.2814,-.6834;-2.5505,3.143,-1.4529;-.9473,3.0606,-.6727;-2.3947,3.3648,.2965;.6807,-.6932,-.9355;2.584,-1.6196,-1.6211;2.6839,1.6063,1.2212;5.0423,-1.7764,-1.5343;5.1382,1.4384,1.3115;6.3438,-.2434,-.0638; 0.8286366 0.2206825 0.1937132 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= 827 RedAO= T EigKep= 1.29D-06 NBF= 827 NBsUse= 826 1.00D-06 EigRej= 2.79D-07 NBFU= 826 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= 929 929 929 929 929 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1219.19503754348 -1219.29166976736 -0.096632223879 -1219.28847989664 0.003189870720 -1219.29398741273 -0.005507516094 -1219.29411362210 -0.000126209372 -1219.29412420944 -0.000010587339 -1219.29412606959 -0.000001860146 -1219.29412630218 -0.000000232593 -1219.29412631804 -0.000000015861 -1219.29412631957 -0.000000001522 -1219.29412631967 -0.000000000101 -1219.29412631957 0.000000000098 -1219.29412631957 0.000000000002 -1219.29412632 13 1.214902341751e+03 -5.849988134533e+03 1.922635583371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773101679 LenY= 3772226519 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. PT19992.700S 2022-01-11T18:41:48.000 -89.04982 -19.19034 -19.13202 -19.13185 -19.11185 -14.36439 -10.30254 -10.28535 -10.25201 -10.22788 -10.22022 -10.21247 -10.17836 -10.17733 -10.17623 -10.17526 -10.17399 -10.17206 -8.10856 -6.07109 -6.07087 -6.07063 -1.11455 -1.10259 -1.06054 -1.00827 -0.95620 -0.85771 -0.83386 -0.83015 -0.76199 -0.75283 -0.73319 -0.70160 -0.65363 -0.64338 -0.62271 -0.58768 -0.56707 -0.55730 -0.53729 -0.53014 -0.51067 -0.49216 -0.48302 -0.47780 -0.47064 -0.45676 -0.44901 -0.44523 -0.44135 -0.43432 -0.42431 -0.42226 -0.42143 -0.40705 -0.38300 -0.37173 -0.36779 -0.36073 -0.35256 -0.35119 -0.34726 -0.32677 -0.32380 -0.31544 -0.28749 -0.26381 -0.26128 -0.23432 -0.05075 -0.02271 -0.01975 -0.00008 0.00979 0.01046 0.01607 0.02094 0.02752 0.03502 0.03606 0.04341 0.04437 0.04761 0.05233 0.05321 0.05740 0.06251 0.06905 0.07337 0.07472 0.07757 0.08260 0.08733 0.09198 0.09484 0.09898 0.10022 0.10445 0.10849 0.11512 0.11926 0.12676 0.12738 0.13145 0.13459 0.13662 0.13968 0.14148 0.14935 0.15115 0.15274 0.15878 0.16085 0.16675 0.17067 0.17305 0.17715 0.18054 0.18268 0.18940 0.19164 0.19578 0.19806 0.20131 0.20453 0.20843 0.20895 0.21376 0.21715 0.21801 0.22563 0.22701 0.22888 0.23208 0.23379 0.24157 0.24286 0.24869 0.25129 0.25314 0.26003 0.26379 0.26742 0.27264 0.27356 0.27616 0.27781 0.28071 0.28931 0.29224 0.29631 0.30136 0.30183 0.30543 0.30783 0.31046 0.31407 0.31969 0.32259 0.32392 0.33124 0.33272 0.33885 0.34216 0.34603 0.35201 0.35550 0.36059 0.36449 0.36888 0.37218 0.37616 0.38059 0.38311 0.38507 0.39804 0.39846 0.40152 0.41037 0.41888 0.42040 0.43271 0.43740 0.44115 0.44484 0.44997 0.45555 0.45809 0.46216 0.46813 0.47695 0.48409 0.48912 0.49192 0.49514 0.50153 0.50633 0.51031 0.52168 0.52402 0.53246 0.53914 0.54489 0.54756 0.55307 0.55428 0.56147 0.56365 0.56725 0.57256 0.57870 0.58446 0.58689 0.58724 0.59257 0.59487 0.60312 0.60673 0.60967 0.61196 0.61480 0.62483 0.62972 0.63143 0.63436 0.63884 0.64478 0.64986 0.65682 0.65969 0.66441 0.66802 0.67581 0.68167 0.68814 0.69275 0.69891 0.70476 0.70781 0.71088 0.71383 0.71999 0.72769 0.73426 0.74039 0.74721 0.74829 0.76289 0.76673 0.76892 0.77065 0.77989 0.78883 0.79464 0.80381 0.80757 0.81250 0.81981 0.82907 0.83590 0.83743 0.84646 0.85400 0.85934 0.87424 0.88267 0.88911 0.89746 0.90163 0.91355 0.91721 0.92598 0.93569 0.93963 0.94096 0.96113 0.96253 0.97253 0.97843 0.98186 0.98702 0.99770 1.00217 1.01091 1.02680 1.03081 1.03847 1.04348 1.04636 1.05355 1.06728 1.06934 1.07859 1.08586 1.08857 1.09469 1.10078 1.10572 1.10851 1.11763 1.12284 1.13211 1.13468 1.13755 1.14582 1.15246 1.15411 1.15824 1.16299 1.17076 1.17492 1.17814 1.18255 1.18948 1.19508 1.20150 1.20247 1.21094 1.21401 1.22014 1.22948 1.23872 1.24138 1.24951 1.25076 1.25819 1.26418 1.26826 1.27310 1.27839 1.27937 1.28763 1.29301 1.29705 1.29899 1.30376 1.30727 1.32010 1.32140 1.32750 1.33618 1.34182 1.34442 1.35078 1.35592 1.36546 1.37394 1.37487 1.38015 1.38985 1.39249 1.40064 1.40151 1.40603 1.41626 1.42340 1.43438 1.43729 1.43855 1.45393 1.46145 1.47024 1.47359 1.47783 1.48670 1.49296 1.49605 1.50238 1.50630 1.51591 1.51870 1.52445 1.52844 1.53735 1.54070 1.54713 1.56083 1.56832 1.57930 1.58689 1.60246 1.60730 1.61982 1.62659 1.64001 1.65522 1.66757 1.67083 1.67818 1.68543 1.70157 1.71752 1.73522 1.73629 1.74125 1.76171 1.77140 1.78910 1.81142 1.82879 1.84042 1.85151 1.86273 1.87509 1.88100 1.89850 1.90040 1.91418 1.92702 1.93153 1.94306 1.96369 1.97577 1.99108 1.99519 2.00914 2.01822 2.01939 2.02550 2.03973 2.04516 2.05061 2.05397 2.06098 2.07276 2.08253 2.09271 2.10601 2.12508 2.13674 2.14800 2.15469 2.16665 2.17334 2.19194 2.21673 2.21927 2.22011 2.23815 2.25342 2.26658 2.27846 2.29938 2.31829 2.33107 2.35399 2.35738 2.37330 2.38761 2.40490 2.40965 2.43407 2.43902 2.45330 2.46791 2.47567 2.48710 2.51721 2.52485 2.54559 2.56470 2.59777 2.60986 2.62580 2.63201 2.64814 2.66464 2.69359 2.71286 2.72087 2.75537 2.76128 2.77388 2.79054 2.79925 2.80444 2.81480 2.82183 2.82634 2.83410 2.84352 2.85091 2.86357 2.87219 2.88130 2.88914 2.89698 2.90784 2.91397 2.92239 2.93020 2.93741 2.94812 2.95364 2.97133 2.98224 2.99149 2.99773 3.01020 3.03643 3.04181 3.04471 3.05657 3.05916 3.06389 3.08090 3.09186 3.10358 3.11287 3.12940 3.15070 3.17483 3.17944 3.19785 3.20451 3.21442 3.21653 3.22649 3.23827 3.24804 3.25321 3.26289 3.27264 3.27661 3.29315 3.29941 3.30593 3.31417 3.32444 3.33887 3.35005 3.36476 3.37189 3.38536 3.38632 3.39772 3.40100 3.41291 3.41546 3.43496 3.44612 3.45506 3.49005 3.49939 3.50579 3.51763 3.53127 3.54007 3.55173 3.56529 3.57263 3.58275 3.58304 3.59260 3.60836 3.61103 3.62415 3.62929 3.63939 3.65756 3.66971 3.67498 3.67893 3.68424 3.69260 3.69619 3.71849 3.73424 3.74070 3.75602 3.76314 3.76844 3.77020 3.78224 3.78532 3.79329 3.80020 3.80756 3.81769 3.82864 3.84548 3.85729 3.89297 3.90636 3.91686 3.93652 3.96650 3.97348 3.99843 4.01273 4.05470 4.07353 4.09436 4.12638 4.13008 4.15112 4.15923 4.16811 4.18324 4.18950 4.19695 4.22682 4.24782 4.25553 4.26491 4.28627 4.31631 4.32156 4.32777 4.33158 4.33615 4.35096 4.35175 4.35837 4.36914 4.38178 4.40578 4.41975 4.42940 4.46787 4.47714 4.47847 4.48234 4.50235 4.51420 4.54411 4.54532 4.54917 4.55063 4.55943 4.56532 4.57892 4.59741 4.63338 4.64304 4.66054 4.67607 4.68531 4.69393 4.71951 4.72054 4.73555 4.74920 4.76309 4.78524 4.79906 4.82320 4.83366 4.86974 4.90109 4.92767 4.96237 5.00264 5.02968 5.04092 5.04753 5.06715 5.07264 5.09226 5.12081 5.12441 5.13547 5.14022 5.15969 5.17123 5.19522 5.21921 5.23729 5.27699 5.29838 5.33002 5.33651 5.34577 5.34947 5.38000 5.39470 5.40720 5.43247 5.44047 5.48756 5.50551 5.54293 5.55370 5.59390 5.62628 5.64913 5.66005 5.67861 5.68883 5.71316 5.72100 5.75392 5.78403 5.79272 5.80772 5.81749 5.84937 5.85982 5.89687 5.91251 5.92167 5.95555 5.96722 5.98616 6.00331 6.05338 6.19931 6.27667 6.28975 6.30929 6.31713 6.41476 6.50504 6.64726 6.65986 6.80262 6.87348 6.95976 7.08481 7.08646 7.12777 7.14547 7.15728 7.16559 7.20650 7.22794 7.24553 7.25876 7.30601 7.30791 7.32031 7.34266 7.36538 7.36810 7.37651 7.39454 7.41795 7.43388 7.44432 7.46203 7.48083 7.48755 7.50725 7.52061 7.58239 7.59519 7.62451 7.64632 7.65574 7.69254 7.71890 7.79564 7.83156 7.86090 7.87611 7.90876 7.92108 7.93230 7.95740 7.98079 8.00591 8.03798 8.06117 8.08102 8.10930 8.15583 8.18746 8.26812 8.28367 8.29163 8.30572 8.39115 8.44744 8.47205 8.52479 8.60376 8.69117 9.12422 9.38326 10.37138 10.62785 10.82983 11.23860 11.39628 14.33555 14.36722 14.37247 14.40087 14.41922 14.43170 14.44606 14.47119 14.48385 14.48713 14.49531 14.50483 14.55439 14.64942 14.67551 14.75544 14.85430 15.03986 15.05138 15.10128 17.88524 18.03458 18.08224 23.99698 24.16458 24.30520 24.46879 24.51959 24.94416 24.98774 25.13640 25.36747 25.41266 25.51892 25.79655 36.14285 50.05653 50.20076 50.23562 50.45515 190.09330 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 S O O O O 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 0.870621 -0.710358 -0.594659 -0.635251 -0.805279 -0.789203 -0.329662 0.235332 0.228402 -0.021534 0.611133 -0.159868 0.652418 -0.505650 -0.004525 -0.086070 -0.070306 -0.299021 0.205177 0.197522 0.194949 0.182666 0.163337 0.183568 0.183609 0.314248 0.151808 0.179718 0.152452 0.150696 0.153729 -0.00000 -5.9584 0.9004 -4.1875 7.3381 -73.1190 -118.7434 -117.5702 -0.9603 -0.2771 1.5869 30.0252 -15.5992 -14.4260 -0.9603 -0.2771 1.5869 -104.7161 18.6361 -12.8152 -23.3674 -40.6979 3.1063 -15.5082 4.5109 -11.4965 18.5211 -4781.3383 -1307.5347 -513.0316 147.1967 27.0507 -41.2948 -20.5882 21.3162 18.9197 -1113.0599 -1022.7075 -310.9769 79.1570 -11.1839 -17.2099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-01-11T00:00:00.000 0 Single Point oxycarborxin CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1219.2941263 RMSD=2.286e-09 Dipole=-2.3570352,-0.2714724,1.644888 Quadrupole=22.333852,-11.541993,-10.7918589,0.2135312,0.3748737,1.2014813 PG=C01 [X(C12H13N1O4S1)] 0 -1.6652656489 1.2445410222 -0.518160579 0 -3.5685884513 -0.9847965158 0.5134954652 0 -1.2599595292 2.1561413983 0.5784060842 0 -1.0953083273 1.5230527938 -1.8511197573 0 0.4030302931 -1.8759248803 -0.9446130235 0 1.0346916085 -0.0191276527 0.2460932234 0 -3.463137093 1.1898722889 -0.6121244811 0 -1.3019556843 -0.4425372345 -0.0774259077 0 -3.973805464 0.400624229 0.5732817924 0 -2.2796350916 -1.3070929509 0.3100518993 0 0.1203429899 -0.8654366147 -0.3076100537 0 -2.0665747542 -2.765450229 0.5585627421 0 2.444087367 -0.0313989264 0.1424660888 0 3.1350373122 0.9336019871 0.8912635028 0 3.1623356007 -0.9287736051 -0.6582702726 0 4.5223571474 0.9991006649 0.843476383 0 4.5544080544 -0.8479956734 -0.6975612843 0 5.2429439473 0.1066895688 0.0478645028 0 -3.7223769386 0.7281118013 -1.5659003208 0 -3.8061574939 2.2257581749 -0.579941028 0 -3.6250327887 0.8195486858 1.5214325586 0 -5.0619930654 0.3809749194 0.5694030923 0 -2.6250215559 -3.0559455036 1.4510146075 0 -1.0170973741 -3.019965899 0.6771102148 0 -2.4642221584 -3.3308747409 -0.2903740242 0 0.6653285707 0.7154560235 0.8391412808 0 2.5790215472 1.6331940779 1.5073879165 0 2.6443515103 -1.6752231871 -1.2394012975 0 5.0397732535 1.7511793563 1.4288274863 0 5.1012899946 -1.5463083673 -1.3218197663 0 6.3252134007 0.1568876203 0.0103369356