Gaussian 16 GINC-CIBELES2-315 APULGAR Optimization molinate CONF8 octanol EM64L-G16RevC.01 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 51 51 374 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C9H17NOS)] C1[X(C9H17NOS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 170.1674 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6777,-.9236,-.1537;.9133,1.6003,-.1906;-.5267,.1895,.8305;-3.0058,-.9595,-.417;-2.6107,.3227,-1.1564;-1.8189,-1.7975,.0554;-2.323,1.5419,-.2787;-.9718,-1.1588,1.1471;-1.5206,1.2434,.9882;.6072,.4775,.1696;3.1209,-.0798,-.8566;4.0323,.535,.1866;-3.6693,-.73,.4237;-3.5935,-1.5824,-1.0953;-1.7398,.1087,-1.7841;-3.4076,.5977,-1.8513;-1.1857,-2.0295,-.8064;-2.1766,-2.7565,.4402;-3.2636,2.0008,.0371;-1.8082,2.293,-.8812;-1.546,-1.0939,2.0732;-.1135,-1.7908,1.3803;-1.0423,2.1507,1.3575;-2.1914,.91,1.7794;3.6428,-.8591,-1.4127;2.78,.6551,-1.5841;4.4111,-.2198,.8755;4.8898,1.0034,-.3;3.522,1.3013,.7685; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4406736/Gau-8651.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4406736/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/molinate/oc #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 molinate CONF8 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 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 10 11 10 8 9 10 5 6 13 14 7 15 16 8 17 18 9 19 20 21 22 23 24 12 25 26 27 28 29 1.7926 1.8136 1.2183 1.4547 1.4572 1.3436 1.5319 1.5278 1.0953 1.0925 1.5295 1.0947 1.0925 1.5223 1.0943 1.0935 1.5291 1.0933 1.0919 1.0916 1.0911 1.0901 1.0896 1.5155 1.0905 1.0889 1.0898 1.0916 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 9 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 3 3 3 6 6 21 3 3 3 7 7 23 1 1 2 1 1 1 12 12 25 11 11 11 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 9 10 10 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 2 3 3 12 25 26 25 26 26 27 28 29 28 29 29 100.4519 115.9802 124.329 118.2792 114.0773 110.5648 108.4409 110.3778 107.2842 105.6778 116.0241 108.5614 109.239 109.5866 107.555 105.3494 115.081 108.8001 109.6183 109.3735 107.316 106.2925 114.7453 109.787 108.6903 107.1005 110.1244 106.0371 113.7711 106.8862 110.0387 109.9174 110.3628 105.4814 114.1658 109.8423 106.0944 110.3912 109.7722 106.1926 121.1312 115.1564 123.7117 113.6111 104.2385 108.8981 110.6824 111.9893 106.9424 111.2952 109.8532 111.8019 107.813 108.21 107.7156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 25 25 25 26 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 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 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 2 3 12 25 26 6 21 22 6 21 22 7 23 24 7 23 24 1 2 1 2 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 27 28 29 27 28 29 27 28 29 5.9851 -173.7228 80.113 -159.3168 -45.448 77.7182 -43.7967 -157.8538 -88.4421 150.043 35.9858 -91.4898 143.9052 29.5319 75.5478 -49.0572 -163.4304 -6.8584 173.4422 -172.7253 7.5754 -85.4301 38.4512 152.8405 39.6692 163.5504 -82.0602 155.0951 -81.0237 33.3657 67.1166 -55.9923 -171.8387 -58.0818 178.8093 62.9629 -172.7577 64.1334 -51.713 41.4638 -79.1944 165.2337 -81.8843 157.4576 41.8856 164.0835 43.4254 -72.1466 -52.1305 67.6833 -176.3839 70.6724 -169.5138 -53.581 -174.4218 -54.608 61.3248 34.6459 158.9579 -84.313 156.7725 -78.9155 37.8136 -88.3573 35.9547 152.6838 59.2844 178.6129 -61.8574 -57.584 61.7445 -178.7258 -176.8172 -57.4887 62.041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 386 A 374 A 582 386 877.5037379935 29 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= 374 RedAO= T EigKep= 1.12D-05 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 Berny optimization. local minimum Step number 11 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00537 0.00568 0.00610 0.00729 0.01134 0.01538 0.01674 0.02272 0.02405 0.02717 0.03435 0.03855 0.04080 0.04329 0.04714 0.04782 0.04998 0.05080 0.05276 0.05545 0.05621 0.05741 0.05824 0.05969 0.06651 0.07281 0.07880 0.08559 0.08631 0.08758 0.08872 0.09172 0.09714 0.09804 0.11608 0.12478 0.12614 0.13008 0.14074 0.15040 0.15658 0.15991 0.16044 0.16623 0.18121 0.21025 0.22715 0.22775 0.24228 0.24978 0.25998 0.28226 0.28581 0.28742 0.29306 0.30318 0.30789 0.34035 0.34230 0.34306 0.34397 0.34444 0.34460 0.34515 0.34531 0.34606 0.34615 0.34696 0.34702 0.34752 0.34784 0.34853 0.34887 0.35081 0.35483 0.36228 0.38436 0.42468 0.54030 0.94173 -2.29526257e-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 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 3.44520 3.47191 2.32291 2.78035 2.78448 2.55354 2.91460 2.90620 2.07430 2.06882 2.90737 2.07208 2.06873 2.89409 2.07063 2.07115 2.90925 2.07079 2.06645 2.06527 2.06221 2.06152 2.06073 2.87805 2.06518 2.06028 2.06604 2.07017 2.06330 1.73684 2.02608 2.17286 2.05825 1.98809 1.92284 1.89626 1.92218 1.87594 1.85282 2.02220 1.89164 1.91013 1.90346 1.87938 1.84949 2.00913 1.89664 1.91571 1.90354 1.87110 1.86226 2.00250 1.91664 1.89586 1.86806 1.91305 1.86278 1.98443 1.85832 1.90966 1.92085 1.92830 1.85679 1.99145 1.89810 1.84664 1.92534 1.92220 1.87522 2.10603 2.02072 2.15642 1.99051 1.81065 1.87592 1.94233 1.95079 1.88553 1.94219 1.91238 1.93919 1.88697 1.89539 1.88611 0.08606 -3.04842 1.36962 -2.79779 -0.80328 1.35836 -0.75973 -2.75973 -1.53438 2.63072 0.63071 -1.58609 2.53971 0.52985 1.32369 -0.83370 -2.84356 -0.15215 2.99678 -3.04069 0.10824 -1.50662 0.63882 2.64828 0.66335 2.80879 -1.46494 2.68627 -1.45148 0.55798 1.16883 -0.97142 -3.00192 -1.00150 3.14145 1.11094 -3.01262 1.13032 -0.90018 0.75131 -1.35326 2.89872 -1.38790 2.79071 0.75951 2.89586 0.79129 -1.23992 -0.90757 1.17526 -3.06254 1.22897 -2.97139 -0.92601 -3.04414 -0.96130 1.08408 0.57968 2.72229 -1.49383 2.71082 -1.42975 0.63731 -1.55848 0.58413 2.65119 1.03664 3.12251 -1.07775 -1.00435 1.08153 -3.11873 -3.11425 -1.02838 1.05455 -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 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-0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 3.44513 3.47190 2.32292 2.78036 2.78446 2.55356 2.91460 2.90620 2.07430 2.06881 2.90737 2.07207 2.06873 2.89410 2.07063 2.07115 2.90927 2.07078 2.06645 2.06526 2.06220 2.06151 2.06073 2.87807 2.06518 2.06028 2.06604 2.07017 2.06329 1.73686 2.02609 2.17284 2.05824 1.98807 1.92284 1.89625 1.92219 1.87594 1.85284 2.02219 1.89164 1.91012 1.90346 1.87938 1.84951 2.00912 1.89665 1.91570 1.90355 1.87109 1.86228 2.00251 1.91665 1.89585 1.86805 1.91304 1.86280 1.98444 1.85832 1.90967 1.92084 1.92829 1.85681 1.99145 1.89809 1.84663 1.92532 1.92221 1.87525 2.10604 2.02074 2.15638 1.99052 1.81065 1.87593 1.94232 1.95078 1.88555 1.94218 1.91236 1.93918 1.88699 1.89540 1.88613 0.08615 -3.04834 1.36948 -2.79795 -0.80342 1.35836 -0.75971 -2.75974 -1.53428 2.63083 0.63081 -1.58606 2.53977 0.52988 1.32362 -0.83374 -2.84362 -0.15222 2.99670 -3.04066 0.10826 -1.50664 0.63881 2.64828 0.66333 2.80878 -1.46493 2.68627 -1.45147 0.55800 1.16887 -0.97137 -3.00190 -1.00145 3.14149 1.11097 -3.01260 1.13034 -0.90018 0.75130 -1.35327 2.89869 -1.38792 2.79070 0.75948 2.89582 0.79126 -1.23997 -0.90761 1.17521 -3.06258 1.22894 -2.97143 -0.92603 -3.04414 -0.96133 1.08407 0.57968 2.72227 -1.49382 2.71083 -1.42977 0.63733 -1.55846 0.58413 2.65122 1.03666 3.12254 -1.07772 -1.00431 1.08156 -3.11869 -3.11422 -1.02834 1.05459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000321 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.096202e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 10 11 10 8 9 10 5 6 13 14 7 15 16 8 17 18 9 19 20 21 22 23 24 12 25 26 27 28 29 1.8231 1.8373 1.2292 1.4713 1.4735 1.3513 1.5423 1.5379 1.0977 1.0948 1.5385 1.0965 1.0947 1.5315 1.0957 1.096 1.5395 1.0958 1.0935 1.0929 1.0913 1.0909 1.0905 1.523 1.0928 1.0903 1.0933 1.0955 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 8 9 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 3 3 3 6 6 21 3 3 3 7 7 23 1 1 2 1 1 1 12 12 25 11 11 11 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 9 10 10 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 2 3 3 12 25 26 25 26 26 27 28 29 28 29 29 99.5134 116.086 124.4957 117.9293 113.909 110.1705 108.6479 110.1329 107.4834 106.1587 115.8633 108.3831 109.4426 109.0604 107.6808 105.9678 115.1148 108.6692 109.7619 109.0651 107.2059 106.6997 114.7349 109.8153 108.6248 107.0321 109.6094 106.7294 113.6996 106.474 109.4157 110.0565 110.4832 106.386 114.1018 108.7533 105.8049 110.314 110.134 107.4421 120.6664 115.7788 123.5535 114.0478 103.7429 107.4823 111.2872 111.7719 108.033 111.279 109.5713 111.1074 108.1154 108.5978 108.0661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 25 25 25 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 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 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 2 3 12 25 26 6 21 22 6 21 22 7 23 24 7 23 24 1 2 1 2 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 27 28 29 27 28 29 27 28 4.931 -174.6614 78.4735 -160.3017 -46.0246 77.8284 -43.5291 -158.1211 -87.9134 150.7291 36.1371 -90.8761 145.5145 30.3581 75.8418 -47.7676 -162.924 -8.7178 171.7029 -174.2187 6.202 -86.323 36.6018 151.7353 38.007 160.9318 -83.9346 153.9118 -83.1634 31.9701 66.9688 -55.658 -171.9974 -57.3815 179.9917 63.6523 -172.6106 64.7626 -51.5768 43.0469 -77.5362 166.0844 -79.5209 159.8959 43.5166 165.9206 45.3374 -71.0419 -52.0 67.3374 -175.4709 70.4146 -170.2479 -53.0563 -174.4161 -55.0787 62.113 33.213 155.9758 -85.5904 155.3185 -81.9186 36.5152 -89.2944 33.4684 151.9023 59.395 178.9067 -61.7503 -57.5449 61.9668 -178.6902 -178.4335 -58.9217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0295399461 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6777,-.9236,-.1537;.9133,1.6003,-.1906;-.5267,.1895,.8305;-3.0058,-.9595,-.417;-2.6107,.3227,-1.1564;-1.8189,-1.7975,.0554;-2.323,1.5419,-.2787;-.9718,-1.1588,1.1471;-1.5206,1.2434,.9882;.6072,.4775,.1696;3.1209,-.0798,-.8565;4.0322,.535,.1866;-3.6693,-.73,.4237;-3.5935,-1.5824,-1.0953;-1.7398,.1087,-1.7841;-3.4075,.5977,-1.8513;-1.1857,-2.0295,-.8064;-2.1766,-2.7565,.4402;-3.2636,2.0008,.0371;-1.8082,2.293,-.8812;-1.5461,-1.0939,2.0732;-.1135,-1.7908,1.3803;-1.0423,2.1507,1.3575;-2.1914,.91,1.7794;3.6428,-.8591,-1.4127;2.78,.6551,-1.5841;4.4111,-.2198,.8755;4.8897,1.0034,-.3;3.522,1.3013,.7685; 0.000000 2.637416 0.000000 2.658318 2.259813 0.000000 4.691027 4.686551 3.003772 0.000000 4.576992 3.870885 2.882460 1.531945 0.000000 3.610201 4.367060 2.493759 1.527827 2.567265 0.000000 4.700987 3.238001 2.507194 2.596603 1.529511 3.393730 0.000000 2.960942 3.599459 1.454732 2.573592 3.191682 1.522277 3.339494 0.000000 4.028487 2.727784 1.457233 3.005605 2.575937 3.194780 1.529087 2.469220 0.000000 1.792618 1.218308 1.343648 3.932287 3.483808 3.327867 3.149552 2.475127 2.405036 0.000000 1.813564 2.852969 4.027798 6.205120 5.753494 5.308860 5.709526 4.682867 5.166904 2.771648 0.000000 2.790607 3.317364 4.617111 7.220281 6.780667 6.300331 6.451270 5.369577 5.654919 3.425584 1.515516 0.000000 5.381543 5.177658 3.299559 1.095276 2.173768 2.167779 2.732634 2.825548 2.971561 4.450948 6.940336 7.808355 0.000000 5.394952 5.591027 4.031579 1.092454 2.144553 2.125916 3.470201 3.475770 4.077208 4.846508 6.884562 8.017379 1.743491 0.000000 3.924715 3.435630 2.883491 2.147731 1.094657 2.650269 2.158755 3.284590 3.003606 3.075954 4.952000 6.114127 3.049670 2.601968 0.000000 5.572758 4.736371 3.957028 2.154824 1.092464 3.449098 2.130929 4.243620 3.469967 4.496279 6.638415 7.714118 2.646971 2.314905 1.739211 0.000000 3.138136 4.238010 2.835029 2.146913 2.772351 1.094265 3.785012 2.149395 3.747618 3.232926 4.727649 5.898292 3.061033 2.465884 2.415553 3.595871 0.000000 4.309041 5.378485 3.399061 2.156815 3.495636 1.093495 4.360594 2.122254 4.090292 4.275711 6.075384 7.031978 2.517033 2.396667 3.653520 4.244645 1.750578 0.000000 5.744989 4.202254 3.376569 3.006029 2.160266 4.063860 1.093260 4.058015 2.125193 4.161870 6.774131 7.443141 2.787683 3.772389 3.036268 2.357057 4.612203 4.896586 0.000000 4.798677 2.891945 2.999514 3.496960 2.145197 4.196434 1.091857 4.090059 2.163124 3.199126 5.470487 6.192052 3.782173 4.272256 2.364584 2.524550 4.367742 5.232598 1.745537 0.000000 3.921774 4.293247 2.056790 2.889687 3.683801 2.154325 3.616946 1.091607 2.576955 3.275559 5.602862 6.109811 2.713257 3.803990 4.045088 4.661348 3.049132 2.414285 4.083214 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7.358287 6.591549 7.069668 5.573115 6.124163 3.940564 2.173338 1.093303 8.181840 8.452909 6.703074 8.333620 6.226008 7.214364 8.048209 6.921496 6.241765 4.943828 5.920906 6.784924 2.515481 3.086571 0.000000 3.782310 3.988404 5.618540 8.169876 7.559756 7.347159 7.214533 6.490319 6.541506 4.347449 2.153461 1.095487 8.789585 8.942942 6.800337 8.404927 6.868968 8.131726 8.206723 6.801692 7.253379 6.072610 6.215255 7.391515 2.518617 2.505125 1.772064 0.000000 3.055536 2.727597 4.201810 7.017860 6.455548 6.261722 5.895269 5.196976 5.018900 3.067953 2.170100 1.091851 7.483371 7.913824 5.885443 7.374831 6.012068 7.074433 6.818881 5.590718 5.820449 4.899824 4.604828 5.801938 3.081891 2.535668 1.774503 1.770336 0.000000 C9H17NOS 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7075,-1.0284,-.1346;1.0097,1.5472,-.1361;-.5106,.165,.8393;-3.0341,-.8101,-.513;-2.5429,.4827,-1.1957;-1.9,-1.736,-.0423;-2.23,1.6604,-.2566;-1.0404,-1.183,1.0982;-1.4578,1.2792,1.0195;.6531,.4204,.2016;3.1813,-.1773,-.8269;4.0852,.4524,.2247;-3.6962,-.5661,.3278;-3.6435,-1.3733,-1.2271;-1.6477,.2451,-1.7827;-3.294,.8223,-1.9161;-1.2552,-1.964,-.8983;-2.3181,-2.6896,.2999;-3.1628,2.1383,.0634;-1.6666,2.4127,-.8155;-1.6329,-1.1124,2.0139;-.2144,-1.8615,1.3175;-.9142,2.1427,1.4054;-2.152,.9562,1.796;3.7016,-.9653,-1.3769;2.8256,.5592,-1.5478;4.4592,-.2975,.9269;4.9465,.9205,-.2644;3.5555,1.2233,.788; 1.5429951 0.4989741 0.4394537 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= 386 386 386 386 386 MxSgAt= 29 MxSgA2= 29. 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= 374 RedAO= T EigKep= 1.19D-05 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 386 386 386 386 386 MxSgAt= 29 MxSgA2= 29. 1 -9.42751646e-01 -9.27424410e-01 3.63180754e-01 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 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001675015 -0.012505015 -0.001114074 0.004383498 0.017285102 -0.005723416 0.000018660 0.000837659 0.003005715 -0.003550501 -0.002026395 -0.000973753 -0.001227989 0.000673170 -0.004174852 0.000115105 -0.004156488 -0.000878280 -0.001296857 0.004153008 -0.001833151 -0.000305298 -0.007648758 0.005146681 -0.004709075 0.006014917 0.005341252 -0.001256510 -0.006954062 0.003044809 0.004111923 0.001859152 -0.003893251 0.002579083 0.002192822 0.001833466 -0.000480179 0.000959190 0.001574280 -0.001043961 -0.000977758 -0.001234971 0.001783845 -0.000372678 0.000139038 -0.001382274 0.000487756 -0.001088902 0.000807632 0.000308320 -0.000887932 -0.000510060 -0.001611052 0.000815972 -0.001723103 0.000364089 0.000934064 0.001519903 0.000657637 -0.000462488 -0.001117550 0.000610732 0.000821430 0.000746320 0.000380678 -0.000442478 0.002032513 0.000599927 -0.000757049 -0.000682615 -0.001010590 0.000417949 0.000514415 -0.002039754 -0.000536258 -0.001842614 0.001304935 0.000195645 0.000660706 -0.001880001 0.001469885 0.002028496 0.001102377 -0.001389110 -0.001848526 0.001391083 0.000649779 0.017285102 0.003295113 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -881.593687451469 -881.593687957551 -0.000000506083 -881.593687958679 -0.000000001128 -881.593687963544 -0.000000004865 -881.593687963809 -0.000000000265 -881.593687963938 -0.000000000129 -881.593687963870 0.000000000069 -881.593687964 7 8.787615041017e+02 -3.813344042301e+03 1.182102410299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246420975 LenY= 4246271538 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) PT31162.100S 2022-11-15T18:01:04.000 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H 0.186800 -0.398792 0.242565 -0.324719 -0.267522 -0.171583 -0.264415 -0.409506 -0.248005 -0.365970 -0.222236 -0.599763 0.156068 0.152068 0.160323 0.149992 0.164536 0.154717 0.155296 0.170175 0.182043 0.178055 0.183168 0.170472 0.193475 0.201217 0.157378 0.150993 0.163168 -0.00000 -88.85092 -19.10324 -14.34820 -10.29660 -10.20376 -10.19820 -10.19682 -10.16331 -10.16026 -10.15999 -10.15821 -10.15738 -7.93758 -5.90122 -5.89730 -5.89204 -1.05410 -0.94574 -0.80520 -0.79582 -0.77515 -0.72679 -0.69512 -0.66578 -0.62996 -0.60052 -0.55941 -0.52595 -0.49630 -0.48710 -0.47100 -0.45752 -0.44944 -0.43221 -0.43099 -0.41574 -0.41012 -0.40550 -0.38635 -0.37964 -0.37273 -0.35841 -0.34953 -0.34231 -0.33091 -0.32487 -0.31744 -0.31211 -0.27032 -0.25938 -0.24056 0.00136 0.00486 0.01314 0.02057 0.02335 0.03181 0.03320 0.03921 0.04565 0.04681 0.05155 0.05968 0.06568 0.06696 0.07100 0.07886 0.08588 0.08663 0.09390 0.09599 0.10037 0.10466 0.10724 0.10891 0.12322 0.12799 0.13305 0.13538 0.13914 0.14461 0.14798 0.15047 0.15571 0.15924 0.16449 0.17468 0.17724 0.17914 0.18241 0.18789 0.19130 0.19627 0.19968 0.20129 0.20364 0.20743 0.21180 0.21712 0.22442 0.22629 0.23539 0.23947 0.24330 0.24603 0.25576 0.26184 0.26570 0.27506 0.27715 0.28113 0.28556 0.29329 0.29910 0.30613 0.30735 0.31449 0.32270 0.33110 0.33155 0.34443 0.35046 0.35341 0.35815 0.36350 0.37069 0.37463 0.38488 0.39034 0.41192 0.41707 0.42835 0.43717 0.44178 0.45617 0.47506 0.48283 0.48927 0.49847 0.50180 0.51736 0.53581 0.54219 0.55558 0.56100 0.57074 0.59525 0.59798 0.61181 0.62355 0.62685 0.64158 0.64530 0.65795 0.66141 0.67001 0.67765 0.68747 0.69054 0.69641 0.70110 0.70948 0.71485 0.72029 0.73103 0.73673 0.73773 0.73928 0.74816 0.76013 0.76282 0.76875 0.77374 0.77971 0.78724 0.80112 0.81878 0.85023 0.85431 0.87529 0.89041 0.90339 0.90996 0.93230 0.95898 0.96992 0.99574 1.04219 1.05333 1.06793 1.07222 1.07653 1.09314 1.13126 1.13919 1.15860 1.16646 1.17410 1.20617 1.21960 1.22954 1.24536 1.25068 1.25428 1.29108 1.32514 1.35351 1.38069 1.39142 1.41630 1.43159 1.46379 1.47380 1.48340 1.51904 1.52764 1.54568 1.55259 1.55424 1.56470 1.57539 1.57812 1.58580 1.59335 1.60468 1.61525 1.62116 1.62874 1.63326 1.65261 1.66073 1.67342 1.68173 1.69474 1.70016 1.71448 1.72449 1.72814 1.73837 1.75128 1.76021 1.77170 1.77954 1.78197 1.79585 1.80310 1.81644 1.83916 1.84168 1.86141 1.87938 1.88628 1.90330 1.90489 1.95063 1.95714 1.98558 1.99471 2.01221 2.02565 2.03868 2.05360 2.08264 2.10534 2.11826 2.13003 2.16982 2.17684 2.19450 2.20733 2.24897 2.25480 2.26877 2.28620 2.30107 2.30404 2.33491 2.35516 2.35903 2.36835 2.39714 2.42594 2.46771 2.47585 2.49584 2.51339 2.53017 2.53301 2.54095 2.55395 2.55847 2.57728 2.58637 2.59677 2.59976 2.61505 2.62745 2.65364 2.67467 2.68077 2.68857 2.69960 2.71126 2.71196 2.74341 2.75354 2.76328 2.77016 2.80043 2.80617 2.81911 2.83938 2.84195 2.85922 2.86762 2.89756 2.90427 2.92101 2.94637 2.97082 2.99325 3.01991 3.04108 3.07935 3.11019 3.15020 3.18936 3.27613 3.30427 3.34764 3.35995 3.42118 3.46838 3.48677 3.59504 3.70074 3.75952 3.76768 3.79699 3.80905 3.81954 3.82760 3.85965 3.90840 3.95616 3.99329 4.00313 4.09846 4.15143 4.16864 4.18122 4.34926 4.36972 4.86937 4.91524 5.09547 5.24854 5.75251 7.96042 17.34413 17.49580 17.53585 23.81675 23.85634 23.85786 23.88170 23.93204 23.95213 23.96379 23.96770 23.97207 35.56583 49.99604 189.13142 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H 0.169438 -0.398459 0.242093 -0.330022 -0.250374 -0.167882 -0.286555 -0.402220 -0.229064 -0.371748 -0.213493 -0.611864 0.156316 0.152513 0.160093 0.150744 0.164636 0.155698 0.156153 0.170911 0.182079 0.177624 0.184087 0.171353 0.192577 0.201895 0.157563 0.152074 0.163833 -0.00000 -9.99831391e-01 -8.85515570e-01 3.54398735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5413 -2.2508 0.9008 3.5122 -71.7765 -87.2621 -80.8968 -2.3598 -4.7265 0.6131 8.2020 -7.2836 -0.9184 -2.3598 -4.7265 0.6131 23.6687 -6.3022 2.7794 -11.4628 -1.9419 -7.1819 -2.6409 1.4915 5.1011 1.7610 -2564.6342 -763.5473 -386.2429 -14.2183 -50.1005 -4.1529 1.4535 -17.5637 -1.3953 -571.3308 -495.6419 -184.8274 6.1449 -7.6311 2.0141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -881.593688 6.133E-9 5.035E-6 6.1215121,-5.5024354,-0.6190767,-1.433407,-3.5705662,0.5021512 C01 [X(C9H17N1O1S1)] -0.961453 -0.9097253 0.3967456 -0.000008247 0.000013769 0.000004602 -0.000003446 0.000006036 -0.000000562 -0.000005137 0.000011045 0.000005284 -0.000004106 -0.000002091 -0.000000417 0.000004261 -0.000003180 -0.000009089 0.000002289 -0.000002881 -0.000005087 -0.000002909 0.000003122 -0.000007049 -0.000001103 -0.000003706 0.000002350 -0.000000538 0.000001686 0.000003782 0.000011792 -0.000022239 -0.000001553 -0.000000005 -0.000002683 -0.000003453 0.000006844 0.000006811 0.000014605 0.000000745 -0.000000172 -0.000004465 0.000003884 -0.000000330 -0.000003311 0.000002050 -0.000001621 -0.000000669 0.000002256 -0.000003359 -0.000002552 0.000001873 -0.000000099 0.000000913 -0.000000134 0.000001642 -0.000000054 0.000001459 -0.000001731 -0.000004699 0.000001519 -0.000003172 -0.000004152 -0.000003719 0.000002711 -0.000002431 -0.000002586 0.000001891 0.000000241 -0.000002291 -0.000000292 -0.000005904 -0.000002325 -0.000001724 -0.000004674 0.000002146 -0.000000144 0.000009253 0.000002376 -0.000000750 0.000006145 -0.000002933 0.000002064 0.000005051 -0.000002073 -0.000000212 0.000005071 -0.000001941 -0.000000391 0.000002821 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7199,-.982,-.1151;.9264,1.5647,-.1898;-.5286,.16,.8508;-3.0311,-.9513,-.4339;-2.5972,.3357,-1.1648;-1.8572,-1.8188,.0506;-2.3165,1.5543,-.2686;-1.0044,-1.1973,1.1605;-1.5144,1.2438,1.0082;.6165,.4371,.189;3.1518,-.1001,-.8549;4.045,.5966,.163;-3.691,-.7045,.4078;-3.6281,-1.5598,-1.1209;-1.7014,.1122,-1.7562;-3.3696,.6236,-1.8852;-1.2153,-2.0508,-.8066;-2.235,-2.7755,.4292;-3.2623,2.0076,.0488;-1.7888,2.3081,-.8594;-1.5873,-1.1188,2.0816;-.1509,-1.8374,1.39;-.9985,2.139,1.3584;-2.186,.921,1.8043;3.6942,-.886,-1.3865;2.7597,.5987,-1.5942;4.4557,-.1156,.8837;4.8819,1.0799,-.353;3.4941,1.3654,.7085; Gaussian 16 GINC-CIBELES2-315 APULGAR Optimization molinate CONF8 octanol EM64L-G16RevC.01 81 C1[X(C9H17NOS)] 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7199,-.982,-.1151;.9264,1.5647,-.1898;-.5286,.16,.8508;-3.0311,-.9513,-.4339;-2.5972,.3357,-1.1648;-1.8572,-1.8188,.0506;-2.3165,1.5543,-.2686;-1.0044,-1.1973,1.1605;-1.5144,1.2438,1.0082;.6165,.4371,.189;3.1518,-.1001,-.8549;4.045,.5966,.163;-3.691,-.7045,.4078;-3.6281,-1.5598,-1.1209;-1.7014,.1122,-1.7562;-3.3696,.6236,-1.8852;-1.2153,-2.0508,-.8066;-2.235,-2.7755,.4292;-3.2623,2.0076,.0488;-1.7888,2.3081,-.8594;-1.5873,-1.1188,2.0816;-.1509,-1.8374,1.39;-.9985,2.139,1.3584;-2.186,.921,1.8043;3.6942,-.886,-1.3865;2.7597,.5987,-1.5942;4.4557,-.1156,.8837;4.8819,1.0799,-.353;3.4941,1.3654,.7085; Optimization molinate CONF8 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 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/molinate/octanol/CONF8/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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 10 11 10 8 9 10 5 6 13 14 7 15 16 8 17 18 9 19 20 21 22 23 24 12 25 26 27 28 29 1.8231 1.8373 1.2292 1.4713 1.4735 1.3513 1.5423 1.5379 1.0977 1.0948 1.5385 1.0965 1.0947 1.5315 1.0957 1.096 1.5395 1.0958 1.0935 1.0929 1.0913 1.0909 1.0905 1.523 1.0928 1.0903 1.0933 1.0955 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 8 8 9 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 3 3 3 6 6 21 3 3 3 7 7 23 1 1 2 1 1 1 12 12 25 11 11 11 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 9 10 10 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 2 3 3 12 25 26 25 26 26 27 28 29 28 29 29 99.5134 116.086 124.4957 117.9293 113.909 110.1705 108.6479 110.1329 107.4834 106.1587 115.8633 108.3831 109.4426 109.0604 107.6808 105.9678 115.1148 108.6692 109.7619 109.0651 107.2059 106.6997 114.7349 109.8153 108.6248 107.0321 109.6094 106.7294 113.6996 106.474 109.4157 110.0565 110.4832 106.386 114.1018 108.7533 105.8049 110.314 110.134 107.4421 120.6664 115.7788 123.5535 114.0478 103.7429 107.4823 111.2872 111.7719 108.033 111.279 109.5713 111.1074 108.1154 108.5978 108.0661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 10 10 10 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 25 25 25 26 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 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 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 2 3 12 25 26 6 21 22 6 21 22 7 23 24 7 23 24 1 2 1 2 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 27 28 29 27 28 29 27 28 29 4.931 -174.6614 78.4735 -160.3017 -46.0246 77.8284 -43.5291 -158.1211 -87.9134 150.7291 36.1371 -90.8761 145.5145 30.3581 75.8418 -47.7676 -162.924 -8.7178 171.7029 -174.2187 6.202 -86.323 36.6018 151.7353 38.007 160.9318 -83.9346 153.9118 -83.1634 31.9701 66.9688 -55.658 -171.9974 -57.3815 179.9917 63.6523 -172.6106 64.7626 -51.5768 43.0469 -77.5362 166.0844 -79.5209 159.8959 43.5166 165.9206 45.3374 -71.0419 -52.0 67.3374 -175.4709 70.4146 -170.2479 -53.0563 -174.4161 -55.0787 62.113 33.213 155.9758 -85.5904 155.3185 -81.9186 36.5152 -89.2944 33.4684 151.9023 59.395 178.9067 -61.7503 -57.5449 61.9668 -178.6902 -178.4335 -58.9217 60.4212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00278 0.00385 0.00496 0.00543 0.00736 0.01389 0.01456 0.01819 0.01837 0.02224 0.03545 0.03668 0.03790 0.03834 0.03957 0.04137 0.04160 0.04212 0.04499 0.04532 0.04806 0.04916 0.05179 0.05722 0.06165 0.06781 0.07137 0.07367 0.07570 0.07856 0.08123 0.08452 0.08629 0.09025 0.09153 0.10823 0.10919 0.11538 0.12237 0.12369 0.13312 0.13863 0.16364 0.16769 0.17244 0.17434 0.19769 0.21135 0.21413 0.22616 0.24608 0.25152 0.25455 0.26088 0.27282 0.27913 0.30011 0.30238 0.31225 0.32114 0.32214 0.32427 0.32544 0.32894 0.32959 0.33014 0.33092 0.33338 0.33369 0.33450 0.33536 0.33688 0.34233 0.34326 0.34417 0.34551 0.37416 0.41901 0.48327 0.73627 Angle between quadratic step and forces= 67.62 degrees. 1 2 0.00007855 0.00000001 0.00000000 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 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 3.44520 3.47191 2.32291 2.78035 2.78448 2.55354 2.91460 2.90620 2.07430 2.06882 2.90737 2.07208 2.06873 2.89409 2.07063 2.07115 2.90925 2.07079 2.06645 2.06527 2.06221 2.06152 2.06073 2.87805 2.06518 2.06028 2.06604 2.07017 2.06330 1.73684 2.02608 2.17286 2.05825 1.98809 1.92284 1.89626 1.92218 1.87594 1.85282 2.02220 1.89164 1.91013 1.90346 1.87938 1.84949 2.00913 1.89664 1.91571 1.90354 1.87110 1.86226 2.00250 1.91664 1.89586 1.86806 1.91305 1.86278 1.98443 1.85832 1.90966 1.92085 1.92830 1.85679 1.99145 1.89810 1.84664 1.92534 1.92220 1.87522 2.10603 2.02072 2.15642 1.99051 1.81065 1.87592 1.94233 1.95079 1.88553 1.94219 1.91238 1.93919 1.88697 1.89539 1.88611 0.08606 -3.04842 1.36962 -2.79779 -0.80328 1.35836 -0.75973 -2.75973 -1.53438 2.63072 0.63071 -1.58609 2.53971 0.52985 1.32369 -0.83370 -2.84356 -0.15215 2.99678 -3.04069 0.10824 -1.50662 0.63882 2.64828 0.66335 2.80879 -1.46494 2.68627 -1.45148 0.55798 1.16883 -0.97142 -3.00192 -1.00150 3.14145 1.11094 -3.01262 1.13032 -0.90018 0.75131 -1.35326 2.89872 -1.38790 2.79071 0.75951 2.89586 0.79129 -1.23992 -0.90757 1.17526 -3.06254 1.22897 -2.97139 -0.92601 -3.04414 -0.96130 1.08408 0.57968 2.72229 -1.49383 2.71082 -1.42975 0.63731 -1.55848 0.58413 2.65119 1.03664 3.12251 -1.07775 -1.00435 1.08153 -3.11873 -3.11425 -1.02838 1.05455 -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 0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00003 -0.00005 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00006 0.00007 -0.00008 -0.00011 -0.00008 -0.00001 0.00001 -0.00001 0.00018 0.00019 0.00018 0.00002 0.00005 0.00001 -0.00016 -0.00013 -0.00017 -0.00014 -0.00013 0.00005 0.00006 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00007 0.00006 0.00004 0.00007 0.00007 0.00005 0.00005 0.00004 0.00002 -0.00006 -0.00005 -0.00008 -0.00006 -0.00005 -0.00008 -0.00008 -0.00007 -0.00009 -0.00005 -0.00007 -0.00005 -0.00004 -0.00006 -0.00004 -0.00003 -0.00004 -0.00002 0.00005 0.00003 0.00006 0.00006 0.00004 0.00007 0.00007 0.00005 0.00008 0.00004 0.00003 0.00003 0.00006 0.00006 0.00006 0.00004 0.00004 0.00003 -0.00012 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00003 -0.00005 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00006 0.00007 -0.00008 -0.00011 -0.00008 -0.00001 0.00001 -0.00001 0.00018 0.00019 0.00018 0.00002 0.00005 0.00001 -0.00016 -0.00013 -0.00017 -0.00014 -0.00013 0.00005 0.00006 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00007 0.00006 0.00004 0.00007 0.00007 0.00005 0.00005 0.00004 0.00002 -0.00006 -0.00005 -0.00008 -0.00006 -0.00005 -0.00008 -0.00008 -0.00007 -0.00009 -0.00005 -0.00007 -0.00005 -0.00004 -0.00006 -0.00004 -0.00003 -0.00004 -0.00002 0.00005 0.00003 0.00006 0.00006 0.00004 0.00007 0.00007 0.00005 0.00008 0.00004 0.00003 0.00003 0.00006 0.00006 0.00006 0.00004 0.00004 0.00003 3.44508 3.47192 2.32293 2.78037 2.78447 2.55356 2.91460 2.90620 2.07430 2.06881 2.90738 2.07207 2.06873 2.89410 2.07063 2.07115 2.90926 2.07078 2.06644 2.06526 2.06220 2.06151 2.06073 2.87808 2.06518 2.06028 2.06604 2.07016 2.06329 1.73687 2.02608 2.17283 2.05825 1.98807 1.92284 1.89625 1.92218 1.87594 1.85284 2.02220 1.89164 1.91012 1.90346 1.87938 1.84950 2.00911 1.89665 1.91570 1.90355 1.87109 1.86227 2.00251 1.91665 1.89585 1.86804 1.91303 1.86280 1.98444 1.85831 1.90966 1.92084 1.92829 1.85681 1.99145 1.89810 1.84663 1.92532 1.92220 1.87525 2.10604 2.02075 2.15637 1.99051 1.81064 1.87592 1.94232 1.95078 1.88556 1.94217 1.91235 1.93918 1.88699 1.89541 1.88613 0.08612 -3.04835 1.36954 -2.79790 -0.80336 1.35835 -0.75972 -2.75975 -1.53420 2.63091 0.63089 -1.58607 2.53975 0.52986 1.32353 -0.83384 -2.84373 -0.15229 2.99665 -3.04064 0.10831 -1.50662 0.63882 2.64829 0.66334 2.80878 -1.46493 2.68628 -1.45147 0.55801 1.16890 -0.97135 -3.00188 -1.00142 3.14152 1.11099 -3.01257 1.13036 -0.90016 0.75125 -1.35331 2.89865 -1.38796 2.79066 0.75943 2.89578 0.79122 -1.24001 -0.90762 1.17519 -3.06259 1.22892 -2.97145 -0.92605 -3.04416 -0.96135 1.08405 0.57973 2.72233 -1.49377 2.71088 -1.42971 0.63738 -1.55841 0.58418 2.65127 1.03667 3.12255 -1.07771 -1.00428 1.08159 -3.11867 -3.11422 -1.02834 1.05458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000318 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.847886e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 10 11 10 8 9 10 5 6 13 14 7 15 16 8 17 18 9 19 20 21 22 23 24 12 25 26 27 28 29 1.8231 1.8373 1.2292 1.4713 1.4735 1.3513 1.5423 1.5379 1.0977 1.0948 1.5385 1.0965 1.0947 1.5315 1.0957 1.096 1.5395 1.0958 1.0935 1.0929 1.0913 1.0909 1.0905 1.523 1.0928 1.0903 1.0933 1.0955 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 8 9 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 3 3 3 6 6 21 3 3 3 7 7 23 1 1 2 1 1 1 12 12 25 11 11 11 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 9 10 10 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 2 3 3 12 25 26 25 26 26 27 28 29 28 29 29 99.5134 116.086 124.4957 117.9293 113.909 110.1705 108.6479 110.1329 107.4834 106.1587 115.8633 108.3831 109.4426 109.0604 107.6808 105.9678 115.1148 108.6692 109.7619 109.0651 107.2059 106.6997 114.7349 109.8153 108.6248 107.0321 109.6094 106.7294 113.6996 106.474 109.4157 110.0565 110.4832 106.386 114.1018 108.7533 105.8049 110.314 110.134 107.4421 120.6664 115.7788 123.5535 114.0478 103.7429 107.4823 111.2872 111.7719 108.033 111.279 109.5713 111.1074 108.1154 108.5978 108.0661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 25 25 25 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 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 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 2 3 12 25 26 6 21 22 6 21 22 7 23 24 7 23 24 1 2 1 2 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 27 28 29 27 28 29 27 28 4.931 -174.6614 78.4735 -160.3017 -46.0246 77.8284 -43.5291 -158.1211 -87.9134 150.7291 36.1371 -90.8761 145.5145 30.3581 75.8418 -47.7676 -162.924 -8.7178 171.7029 -174.2187 6.202 -86.323 36.6018 151.7353 38.007 160.9318 -83.9346 153.9118 -83.1634 31.9701 66.9688 -55.658 -171.9974 -57.3815 179.9917 63.6523 -172.6106 64.7626 -51.5768 43.0469 -77.5362 166.0844 -79.5209 159.8959 43.5166 165.9206 45.3374 -71.0419 -52.0 67.3374 -175.4709 70.4146 -170.2479 -53.0563 -174.4161 -55.0787 62.113 33.213 155.9758 -85.5904 155.3185 -81.9186 36.5152 -89.2944 33.4684 151.9023 59.395 178.9067 -61.7503 -57.5449 61.9668 -178.6902 -178.4335 -58.9217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 386 A 374 A 374 582 386 51 51 870.9188783515 29 29 29 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 -0.0295697692 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.668484 0.000000 2.700461 2.274448 0.000000 4.761720 4.695945 3.024573 0.000000 4.634158 3.857111 2.893584 1.542340 0.000000 3.677430 4.388058 2.514268 1.537896 2.581971 0.000000 4.769573 3.243939 2.528619 2.610764 1.538514 3.419185 0.000000 3.015803 3.630482 1.471298 2.590347 3.208438 1.531489 3.366813 0.000000 4.083621 2.737806 1.473483 3.032940 2.592145 3.227130 1.539509 2.498485 0.000000 1.823120 1.229232 1.351276 3.952275 3.488690 3.350801 3.171760 2.498518 2.421213 0.000000 1.837258 2.857754 4.064806 6.255408 5.773888 5.372584 5.743194 4.747636 5.201043 2.794011 0.000000 2.824097 3.284461 4.645591 7.267990 6.778720 6.378378 6.447742 5.450674 5.660395 3.432363 1.522998 0.000000 5.443159 5.179486 3.308267 1.097672 2.179732 2.175339 2.729226 2.833251 2.982306 4.461574 6.984572 7.848509 0.000000 5.472286 5.601126 4.056106 1.094771 2.158041 2.138991 3.484790 3.495648 4.106177 4.870268 6.940336 8.073089 1.752790 0.000000 3.949111 3.386554 2.859080 2.155875 1.096495 2.649104 2.161282 3.272282 2.992912 3.043330 4.940756 6.077785 3.050995 2.628926 0.000000 5.622620 4.713367 3.971396 2.168241 1.094726 3.464083 2.142081 4.264505 3.492599 4.497311 6.641873 7.692397 2.669224 2.327647 1.749617 0.000000 3.199393 4.247311 2.847171 2.155130 2.780847 1.095732 3.807733 2.154614 3.773246 3.246020 4.783263 5.968285 3.068596 2.482162 2.411754 3.599516 0.000000 4.376510 5.405109 3.421525 2.169369 3.514436 1.096006 4.386412 2.130662 4.124243 4.302278 6.150142 7.133046 2.531715 2.412756 3.660537 4.265842 1.758421 0.000000 5.812652 4.218854 3.395627 3.007021 2.170449 4.076303 1.095813 4.075025 2.135222 4.187037 6.811846 7.443241 2.769155 3.772058 3.047567 2.380685 4.625257 4.906989 0.000000 4.867170 2.893669 3.021123 3.514019 2.153466 4.226628 1.093517 4.121072 2.166989 3.222569 5.496338 6.165099 3.781505 4.290883 2.373612 2.527620 4.396791 5.263318 1.756828 0.000000 3.972606 4.321970 2.066665 2.905166 3.697865 2.165153 3.633227 1.092891 2.596014 3.295394 5.667495 6.192483 2.720051 3.822931 4.032006 4.684818 3.057571 2.427882 4.088037 4.520323 0.000000 2.548842 3.902671 2.103105 3.522373 4.151353 2.169331 4.352541 1.091273 3.390978 2.684172 4.354942 5.003523 3.844581 4.297949 4.012927 5.209932 2.450231 2.479247 5.124859 4.992763 1.748769 0.000000 4.393285 2.536163 2.096377 4.110205 3.489197 4.255833 2.174000 3.342181 1.090910 2.621449 5.209416 5.407891 4.029706 5.171280 3.781916 4.294125 4.721083 5.152125 2.618607 2.360463 3.388597 4.065842 0.000000 4.749913 3.752114 2.058057 3.038018 3.054084 3.269662 2.171410 2.509653 1.090493 3.270725 6.050416 6.451783 2.618702 4.097640 3.683300 3.886102 4.073226 3.944346 2.328249 3.029361 2.143872 3.452924 1.758528 0.000000 2.350281 3.885730 4.891997 6.792716 6.412781 5.809812 6.582854 5.353605 6.115544 3.702073 1.092849 2.173095 7.602226 7.357993 5.499568 7.240501 5.079038 6.482452 7.669870 6.367388 6.322709 4.837222 6.221479 6.929959 0.000000 2.401596 2.503330 4.121110 6.105937 5.380596 5.465007 5.332844 4.998285 5.045455 2.792752 1.090254 2.177142 6.878843 6.759220 4.490487 6.136305 4.841633 6.358188 6.399238 4.914409 5.946281 4.828208 5.021452 6.009560 1.766538 0.000000 3.038595 4.053665 4.992018 7.647654 7.358287 6.591549 7.069668 5.573115 6.124163 3.940564 2.173338 1.093303 8.181840 8.452909 6.703074 8.333620 6.226008 7.214364 8.048209 6.921496 6.241765 4.943828 5.920906 6.784924 2.515481 3.086571 0.000000 3.782310 3.988404 5.618540 8.169876 7.559756 7.347159 7.214533 6.490319 6.541506 4.347449 2.153461 1.095487 8.789585 8.942942 6.800337 8.404927 6.868968 8.131726 8.206723 6.801692 7.253379 6.072610 6.215255 7.391515 2.518617 2.505125 1.772064 0.000000 3.055536 2.727597 4.201810 7.017860 6.455548 6.261722 5.895269 5.196976 5.018900 3.067953 2.170100 1.091851 7.483371 7.913824 5.885443 7.374831 6.012068 7.074433 6.818881 5.590718 5.820449 4.899824 4.604828 5.801938 3.081891 2.535668 1.774503 1.770336 0.000000 C9H17NOS 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7075,-1.0284,-.1346;1.0097,1.5472,-.1361;-.5106,.165,.8393;-3.0341,-.8101,-.513;-2.5429,.4827,-1.1957;-1.9,-1.736,-.0423;-2.23,1.6604,-.2566;-1.0404,-1.183,1.0982;-1.4578,1.2792,1.0195;.6531,.4204,.2016;3.1813,-.1773,-.8269;4.0852,.4524,.2247;-3.6962,-.5661,.3278;-3.6435,-1.3733,-1.2271;-1.6477,.2451,-1.7827;-3.294,.8223,-1.9161;-1.2552,-1.964,-.8983;-2.3181,-2.6896,.2999;-3.1628,2.1383,.0634;-1.6666,2.4127,-.8155;-1.6329,-1.1124,2.0139;-.2144,-1.8615,1.3175;-.9142,2.1427,1.4054;-2.152,.9562,1.796;3.7016,-.9653,-1.3769;2.8256,.5592,-1.5478;4.4592,-.2975,.9269;4.9465,.9205,-.2644;3.5555,1.2233,.788; 1.5429951 0.4989741 0.4394537 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= 374 RedAO= T EigKep= 1.19D-05 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 386 386 386 386 386 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -881.593687963885 -881.593687964 1 8.787615026123e+02 -3.813344044011e+03 1.182102413499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246420975 LenY= 4246271538 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8965 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2487788635. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.83D-14 1.11D-09 XBig12= 1.19D+02 3.88D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.83D-14 1.11D-09 XBig12= 2.62D+01 7.19D-01. 87 vectors produced by pass 2 Test12= 1.83D-14 1.11D-09 XBig12= 2.44D-01 4.75D-02. 87 vectors produced by pass 3 Test12= 1.83D-14 1.11D-09 XBig12= 5.21D-04 2.18D-03. 87 vectors produced by pass 4 Test12= 1.83D-14 1.11D-09 XBig12= 1.01D-06 8.88D-05. 62 vectors produced by pass 5 Test12= 1.83D-14 1.11D-09 XBig12= 1.24D-09 3.51D-06. 10 vectors produced by pass 6 Test12= 1.83D-14 1.11D-09 XBig12= 1.30D-12 1.63D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 1.11D-09 XBig12= 1.41D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 510 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.435 -0.090 184.885 -13.261 -2.043 157.720 209.647 -0.267 206.128 -18.137 -4.241 173.016 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22673.200S 2022-11-15T18:17:30.000 -88.85092 -19.10324 -14.34820 -10.29660 -10.20376 -10.19820 -10.19682 -10.16331 -10.16026 -10.15999 -10.15821 -10.15738 -7.93758 -5.90122 -5.89730 -5.89204 -1.05410 -0.94574 -0.80520 -0.79582 -0.77515 -0.72679 -0.69512 -0.66578 -0.62996 -0.60052 -0.55941 -0.52595 -0.49630 -0.48710 -0.47100 -0.45752 -0.44944 -0.43221 -0.43099 -0.41574 -0.41012 -0.40550 -0.38635 -0.37964 -0.37273 -0.35841 -0.34953 -0.34231 -0.33091 -0.32487 -0.31744 -0.31211 -0.27032 -0.25938 -0.24056 0.00136 0.00486 0.01314 0.02057 0.02335 0.03181 0.03320 0.03921 0.04565 0.04681 0.05155 0.05968 0.06568 0.06696 0.07100 0.07886 0.08588 0.08663 0.09390 0.09599 0.10037 0.10466 0.10724 0.10891 0.12322 0.12799 0.13305 0.13538 0.13914 0.14461 0.14798 0.15047 0.15571 0.15924 0.16449 0.17468 0.17724 0.17914 0.18241 0.18789 0.19130 0.19627 0.19968 0.20129 0.20364 0.20743 0.21180 0.21712 0.22442 0.22629 0.23539 0.23947 0.24330 0.24603 0.25576 0.26184 0.26570 0.27506 0.27715 0.28113 0.28556 0.29329 0.29910 0.30613 0.30735 0.31449 0.32270 0.33110 0.33155 0.34443 0.35046 0.35341 0.35815 0.36350 0.37069 0.37463 0.38488 0.39034 0.41192 0.41707 0.42835 0.43717 0.44178 0.45617 0.47506 0.48283 0.48927 0.49847 0.50180 0.51736 0.53581 0.54219 0.55558 0.56100 0.57074 0.59525 0.59798 0.61181 0.62355 0.62685 0.64158 0.64530 0.65795 0.66141 0.67001 0.67765 0.68747 0.69054 0.69641 0.70110 0.70948 0.71485 0.72029 0.73103 0.73673 0.73773 0.73928 0.74816 0.76013 0.76282 0.76875 0.77374 0.77971 0.78724 0.80112 0.81878 0.85023 0.85431 0.87529 0.89041 0.90339 0.90996 0.93230 0.95898 0.96992 0.99574 1.04219 1.05333 1.06793 1.07222 1.07653 1.09314 1.13126 1.13919 1.15860 1.16646 1.17410 1.20617 1.21960 1.22954 1.24536 1.25068 1.25428 1.29108 1.32514 1.35351 1.38069 1.39142 1.41630 1.43159 1.46379 1.47380 1.48340 1.51904 1.52764 1.54568 1.55259 1.55424 1.56470 1.57539 1.57812 1.58580 1.59335 1.60468 1.61525 1.62116 1.62874 1.63326 1.65261 1.66073 1.67342 1.68173 1.69474 1.70016 1.71448 1.72449 1.72814 1.73837 1.75128 1.76021 1.77170 1.77954 1.78197 1.79585 1.80310 1.81644 1.83916 1.84168 1.86141 1.87938 1.88628 1.90330 1.90489 1.95063 1.95714 1.98558 1.99471 2.01221 2.02565 2.03868 2.05360 2.08264 2.10534 2.11826 2.13003 2.16982 2.17684 2.19450 2.20733 2.24897 2.25480 2.26877 2.28620 2.30107 2.30404 2.33491 2.35516 2.35903 2.36835 2.39714 2.42594 2.46771 2.47585 2.49584 2.51339 2.53017 2.53301 2.54095 2.55395 2.55847 2.57728 2.58637 2.59677 2.59976 2.61505 2.62745 2.65364 2.67467 2.68077 2.68857 2.69960 2.71126 2.71196 2.74341 2.75354 2.76328 2.77016 2.80043 2.80617 2.81911 2.83938 2.84195 2.85922 2.86762 2.89756 2.90427 2.92101 2.94637 2.97082 2.99325 3.01991 3.04108 3.07935 3.11019 3.15020 3.18936 3.27613 3.30427 3.34764 3.35995 3.42118 3.46838 3.48678 3.59504 3.70074 3.75952 3.76768 3.79699 3.80905 3.81954 3.82760 3.85965 3.90840 3.95616 3.99329 4.00313 4.09846 4.15143 4.16864 4.18122 4.34926 4.36972 4.86937 4.91524 5.09547 5.24854 5.75251 7.96042 17.34413 17.49580 17.53585 23.81675 23.85634 23.85786 23.88170 23.93204 23.95213 23.96379 23.96770 23.97207 35.56583 49.99604 189.13142 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H 0.169438 -0.398459 0.242093 -0.330022 -0.250373 -0.167882 -0.286555 -0.402220 -0.229063 -0.371748 -0.213493 -0.611864 0.156316 0.152513 0.160093 0.150744 0.164636 0.155698 0.156153 0.170911 0.182079 0.177624 0.184087 0.171353 0.192577 0.201894 0.157563 0.152074 0.163833 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N C C C C C C C C C 0.169438 -0.398459 0.242093 -0.021193 0.060464 0.152452 0.040510 -0.042517 0.126377 -0.371748 0.180979 -0.138395 0.00000 -9.99831769e-01 -8.85515374e-01 3.54398571e-01 2.11434910e+02 -9.02794368e-02 1.84884555e+02 -1.32609150e+01 -2.04307664e+00 1.57720310e+02 -10.4876 -6.4069 0.0020 0.0023 0.0028 12.2002 40.4544 61.9528 79.2668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3081 61.9287 79.2585 94.9728 131.8762 171.5384 194.1580 248.9146 283.7654 310.9542 318.9835 339.5067 365.8770 401.2214 449.8786 478.3245 516.1844 581.1682 652.1033 662.7523 675.7427 750.8313 769.1457 771.7941 855.3223 871.6795 883.7655 915.8159 982.6517 986.6123 999.6949 1024.9154 1051.9301 1067.3582 1079.9788 1109.5826 1114.8479 1180.6645 1199.6210 1212.2967 1265.2533 1276.5087 1283.1694 1295.1587 1309.4875 1317.3651 1360.7982 1368.8293 1381.5873 1389.4408 1391.9803 1400.2452 1408.5337 1431.6773 1449.8524 1472.5260 1474.9936 1478.5940 1480.6924 1484.0093 1487.6121 1491.4752 1506.5847 1642.0393 3004.2669 3011.2086 3015.7264 3021.2080 3022.8516 3043.5242 3048.0921 3053.5984 3060.7336 3060.9788 3064.0731 3070.3847 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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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7199,-.982,-.1151;.9264,1.5647,-.1898;-.5286,.16,.8508;-3.0311,-.9513,-.4339;-2.5972,.3357,-1.1648;-1.8572,-1.8188,.0506;-2.3165,1.5543,-.2686;-1.0044,-1.1973,1.1605;-1.5144,1.2438,1.0082;.6165,.4371,.189;3.1518,-.1001,-.8549;4.045,.5966,.163;-3.691,-.7045,.4078;-3.6281,-1.5598,-1.1209;-1.7014,.1122,-1.7562;-3.3696,.6236,-1.8852;-1.2153,-2.0508,-.8066;-2.235,-2.7755,.4292;-3.2623,2.0076,.0488;-1.7888,2.3081,-.8594;-1.5873,-1.1188,2.0816;-.1509,-1.8374,1.39;-.9985,2.139,1.3584;-2.186,.921,1.8043;3.6942,-.886,-1.3865;2.7597,.5987,-1.5942;4.4557,-.1156,.8837;4.8819,1.0799,-.353;3.4941,1.3654,.7085; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/molinate #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 molinate CONF8 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 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 386 A 374 A 374 582 386 51 51 870.9188783515 29 29 29 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 -0.0295697692 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.668484 0.000000 2.700461 2.274448 0.000000 4.761720 4.695945 3.024573 0.000000 4.634158 3.857111 2.893584 1.542340 0.000000 3.677430 4.388058 2.514268 1.537896 2.581971 0.000000 4.769573 3.243939 2.528619 2.610764 1.538514 3.419185 0.000000 3.015803 3.630482 1.471298 2.590347 3.208438 1.531489 3.366813 0.000000 4.083621 2.737806 1.473483 3.032940 2.592145 3.227130 1.539509 2.498485 0.000000 1.823120 1.229232 1.351276 3.952275 3.488690 3.350801 3.171760 2.498518 2.421213 0.000000 1.837258 2.857754 4.064806 6.255408 5.773888 5.372584 5.743194 4.747636 5.201043 2.794011 0.000000 2.824097 3.284461 4.645591 7.267990 6.778720 6.378378 6.447742 5.450674 5.660395 3.432363 1.522998 0.000000 5.443159 5.179486 3.308267 1.097672 2.179732 2.175339 2.729226 2.833251 2.982306 4.461574 6.984572 7.848509 0.000000 5.472286 5.601126 4.056106 1.094771 2.158041 2.138991 3.484790 3.495648 4.106177 4.870268 6.940336 8.073089 1.752790 0.000000 3.949111 3.386554 2.859080 2.155875 1.096495 2.649104 2.161282 3.272282 2.992912 3.043330 4.940756 6.077785 3.050995 2.628926 0.000000 5.622620 4.713367 3.971396 2.168241 1.094726 3.464083 2.142081 4.264505 3.492599 4.497311 6.641873 7.692397 2.669224 2.327647 1.749617 0.000000 3.199393 4.247311 2.847171 2.155130 2.780847 1.095732 3.807733 2.154614 3.773246 3.246020 4.783263 5.968285 3.068596 2.482162 2.411754 3.599516 0.000000 4.376510 5.405109 3.421525 2.169369 3.514436 1.096006 4.386412 2.130662 4.124243 4.302278 6.150142 7.133046 2.531715 2.412756 3.660537 4.265842 1.758421 0.000000 5.812652 4.218854 3.395627 3.007021 2.170449 4.076303 1.095813 4.075025 2.135222 4.187037 6.811846 7.443241 2.769155 3.772058 3.047567 2.380685 4.625257 4.906989 0.000000 4.867170 2.893669 3.021123 3.514019 2.153466 4.226628 1.093517 4.121072 2.166989 3.222569 5.496338 6.165099 3.781505 4.290883 2.373612 2.527620 4.396791 5.263318 1.756828 0.000000 3.972606 4.321970 2.066665 2.905166 3.697865 2.165153 3.633227 1.092891 2.596014 3.295394 5.667495 6.192483 2.720051 3.822931 4.032006 4.684818 3.057571 2.427882 4.088037 4.520323 0.000000 2.548842 3.902671 2.103105 3.522373 4.151353 2.169331 4.352541 1.091273 3.390978 2.684172 4.354942 5.003523 3.844581 4.297949 4.012927 5.209932 2.450231 2.479247 5.124859 4.992763 1.748769 0.000000 4.393285 2.536163 2.096377 4.110205 3.489197 4.255833 2.174000 3.342181 1.090910 2.621449 5.209416 5.407891 4.029706 5.171280 3.781916 4.294125 4.721083 5.152125 2.618607 2.360463 3.388597 4.065842 0.000000 4.749913 3.752114 2.058057 3.038018 3.054084 3.269662 2.171410 2.509653 1.090493 3.270725 6.050416 6.451783 2.618702 4.097640 3.683300 3.886102 4.073226 3.944346 2.328249 3.029361 2.143872 3.452924 1.758528 0.000000 2.350281 3.885730 4.891997 6.792716 6.412781 5.809812 6.582854 5.353605 6.115544 3.702073 1.092849 2.173095 7.602226 7.357993 5.499568 7.240501 5.079038 6.482452 7.669870 6.367388 6.322709 4.837222 6.221479 6.929959 0.000000 2.401596 2.503330 4.121110 6.105937 5.380596 5.465007 5.332844 4.998285 5.045455 2.792752 1.090254 2.177142 6.878843 6.759220 4.490487 6.136305 4.841633 6.358188 6.399238 4.914409 5.946281 4.828208 5.021452 6.009560 1.766538 0.000000 3.038595 4.053665 4.992018 7.647654 7.358287 6.591549 7.069668 5.573115 6.124163 3.940564 2.173338 1.093303 8.181840 8.452909 6.703074 8.333620 6.226008 7.214364 8.048209 6.921496 6.241765 4.943828 5.920906 6.784924 2.515481 3.086571 0.000000 3.782310 3.988404 5.618540 8.169876 7.559756 7.347159 7.214533 6.490319 6.541506 4.347449 2.153461 1.095487 8.789585 8.942942 6.800337 8.404927 6.868968 8.131726 8.206723 6.801692 7.253379 6.072610 6.215255 7.391515 2.518617 2.505125 1.772064 0.000000 3.055536 2.727597 4.201810 7.017860 6.455548 6.261722 5.895269 5.196976 5.018900 3.067953 2.170100 1.091851 7.483371 7.913824 5.885443 7.374831 6.012068 7.074433 6.818881 5.590718 5.820449 4.899824 4.604828 5.801938 3.081891 2.535668 1.774503 1.770336 0.000000 C9H17NOS 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7075,-1.0284,-.1346;1.0097,1.5472,-.1361;-.5106,.165,.8393;-3.0341,-.8101,-.513;-2.5429,.4827,-1.1957;-1.9,-1.736,-.0423;-2.23,1.6604,-.2566;-1.0404,-1.183,1.0982;-1.4578,1.2792,1.0195;.6531,.4204,.2016;3.1813,-.1773,-.8269;4.0852,.4524,.2247;-3.6962,-.5661,.3278;-3.6435,-1.3733,-1.2271;-1.6477,.2451,-1.7827;-3.294,.8223,-1.9161;-1.2552,-1.964,-.8983;-2.3181,-2.6896,.2999;-3.1628,2.1383,.0634;-1.6666,2.4127,-.8155;-1.6329,-1.1124,2.0139;-.2144,-1.8615,1.3175;-.9142,2.1427,1.4054;-2.152,.9562,1.796;3.7016,-.9653,-1.3769;2.8256,.5592,-1.5478;4.4592,-.2975,.9269;4.9465,.9205,-.2644;3.5555,1.2233,.788; 1.5429951 0.4989741 0.4394537 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= 374 RedAO= T EigKep= 1.19D-05 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 386 386 386 386 386 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -881.593687963878 -881.593687964 1 8.787615044561e+02 -3.813344041029e+03 1.182102408674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246420975 LenY= 4246271538 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. PT514.799S 2022-11-15T18:17:54.000 -88.85092 -19.10324 -14.34820 -10.29660 -10.20376 -10.19820 -10.19682 -10.16331 -10.16026 -10.15999 -10.15821 -10.15738 -7.93758 -5.90122 -5.89730 -5.89204 -1.05410 -0.94574 -0.80520 -0.79582 -0.77515 -0.72679 -0.69512 -0.66578 -0.62996 -0.60052 -0.55941 -0.52595 -0.49630 -0.48710 -0.47100 -0.45752 -0.44944 -0.43221 -0.43099 -0.41574 -0.41012 -0.40550 -0.38635 -0.37964 -0.37273 -0.35841 -0.34953 -0.34231 -0.33091 -0.32487 -0.31744 -0.31211 -0.27032 -0.25938 -0.24056 0.00136 0.00486 0.01314 0.02057 0.02335 0.03181 0.03320 0.03921 0.04565 0.04681 0.05155 0.05968 0.06568 0.06696 0.07100 0.07886 0.08588 0.08663 0.09390 0.09599 0.10037 0.10466 0.10724 0.10891 0.12322 0.12799 0.13305 0.13538 0.13914 0.14461 0.14798 0.15047 0.15571 0.15924 0.16449 0.17468 0.17724 0.17914 0.18241 0.18789 0.19130 0.19627 0.19968 0.20129 0.20364 0.20743 0.21180 0.21712 0.22442 0.22629 0.23539 0.23947 0.24330 0.24603 0.25576 0.26184 0.26570 0.27506 0.27715 0.28113 0.28556 0.29329 0.29910 0.30613 0.30735 0.31449 0.32270 0.33110 0.33155 0.34443 0.35046 0.35341 0.35815 0.36350 0.37069 0.37463 0.38488 0.39034 0.41192 0.41707 0.42835 0.43717 0.44178 0.45617 0.47506 0.48283 0.48927 0.49847 0.50180 0.51736 0.53581 0.54219 0.55558 0.56100 0.57074 0.59525 0.59798 0.61181 0.62355 0.62685 0.64158 0.64530 0.65795 0.66141 0.67001 0.67765 0.68747 0.69054 0.69641 0.70110 0.70948 0.71485 0.72029 0.73103 0.73673 0.73773 0.73928 0.74816 0.76013 0.76282 0.76875 0.77374 0.77971 0.78724 0.80112 0.81878 0.85023 0.85431 0.87529 0.89041 0.90339 0.90996 0.93230 0.95898 0.96992 0.99574 1.04219 1.05333 1.06793 1.07222 1.07653 1.09314 1.13126 1.13919 1.15860 1.16646 1.17410 1.20617 1.21960 1.22954 1.24536 1.25068 1.25428 1.29108 1.32514 1.35351 1.38069 1.39142 1.41630 1.43159 1.46379 1.47380 1.48340 1.51904 1.52764 1.54568 1.55259 1.55424 1.56470 1.57539 1.57812 1.58580 1.59335 1.60468 1.61525 1.62116 1.62874 1.63326 1.65261 1.66073 1.67342 1.68173 1.69474 1.70016 1.71448 1.72449 1.72814 1.73837 1.75128 1.76021 1.77170 1.77954 1.78197 1.79585 1.80310 1.81644 1.83916 1.84168 1.86141 1.87938 1.88628 1.90330 1.90489 1.95063 1.95714 1.98558 1.99471 2.01221 2.02565 2.03868 2.05360 2.08264 2.10534 2.11826 2.13003 2.16982 2.17684 2.19450 2.20733 2.24897 2.25480 2.26877 2.28620 2.30107 2.30404 2.33491 2.35516 2.35903 2.36835 2.39714 2.42594 2.46771 2.47585 2.49584 2.51339 2.53017 2.53301 2.54095 2.55395 2.55847 2.57728 2.58637 2.59677 2.59976 2.61505 2.62745 2.65364 2.67467 2.68077 2.68857 2.69960 2.71126 2.71196 2.74341 2.75354 2.76328 2.77016 2.80043 2.80617 2.81911 2.83938 2.84195 2.85922 2.86762 2.89756 2.90427 2.92101 2.94637 2.97082 2.99325 3.01991 3.04108 3.07935 3.11019 3.15020 3.18936 3.27613 3.30427 3.34764 3.35995 3.42118 3.46838 3.48677 3.59504 3.70074 3.75952 3.76768 3.79699 3.80905 3.81954 3.82760 3.85965 3.90840 3.95616 3.99329 4.00313 4.09846 4.15143 4.16864 4.18122 4.34926 4.36972 4.86937 4.91524 5.09547 5.24854 5.75251 7.96042 17.34413 17.49580 17.53585 23.81675 23.85634 23.85786 23.88170 23.93204 23.95213 23.96379 23.96770 23.97207 35.56583 49.99604 189.13142 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H 0.169438 -0.398459 0.242092 -0.330022 -0.250374 -0.167882 -0.286555 -0.402220 -0.229064 -0.371748 -0.213493 -0.611864 0.156316 0.152513 0.160093 0.150744 0.164636 0.155698 0.156153 0.170911 0.182079 0.177624 0.184087 0.171353 0.192577 0.201894 0.157563 0.152074 0.163833 -0.00000 -2.5413 -2.2508 0.9008 3.5122 -71.7765 -87.2620 -80.8968 -2.3598 -4.7265 0.6131 8.2020 -7.2836 -0.9184 -2.3598 -4.7265 0.6131 23.6687 -6.3022 2.7794 -11.4628 -1.9419 -7.1819 -2.6409 1.4915 5.1011 1.7610 -2564.6341 -763.5473 -386.2429 -14.2183 -50.1005 -4.1529 1.4535 -17.5637 -1.3953 -571.3308 -495.6419 -184.8274 6.1449 -7.6311 2.0141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2022-11-15T00:00:00.000 0 Wavefunction molinateCONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-881.593688 RMSD=4.030e-09 Dipole=-0.9614526,-0.9097253,0.3967451 Quadrupole=6.1215127,-5.5024346,-0.6190781,-1.4334069,-3.5705661,0.5021513 PG=C01 [X(C9H17N1O1S1)] 0 1.7198755686 -0.9819526899 -0.1150770442 0 0.9264167909 1.5647401658 -0.1898305641 0 -0.5285684181 0.1600174512 0.8507881199 0 -3.0310603989 -0.9513491031 -0.433905748 0 -2.5972293627 0.3356582038 -1.1648060143 0 -1.857229745 -1.8188343476 0.0505697144 0 -2.3165486299 1.5542915187 -0.2686050214 0 -1.004397927 -1.1973334755 1.1604674666 0 -1.5143539168 1.2438100643 1.0081777894 0 0.6164832322 0.4371486267 0.1889702596 0 3.1518441579 -0.1001478902 -0.8549441397 0 4.0450435678 0.5965803625 0.1630384983 0 -3.6910043305 -0.7044836399 0.407768585 0 -3.6280575597 -1.5597587729 -1.120895295 0 -1.7013648878 0.112199763 -1.7562407641 0 -3.3696021997 0.6235834434 -1.8851975142 0 -1.215331734 -2.0507993941 -0.8066284459 0 -2.2349739382 -2.7754972053 0.4291657369 0 -3.2623296179 2.0076438532 0.0488481932 0 -1.7888028527 2.3081128917 -0.8593819161 0 -1.5873325056 -1.1187722942 2.0815682735 0 -0.1508631816 -1.8374018804 1.3899601726 0 -0.998505554 2.1389752316 1.3584111752 0 -2.1860427425 0.9210473967 1.8043139319 0 3.6942051618 -0.8859977467 -1.386547998 0 2.759749921 0.5986980802 -1.594221396 0 4.4557247101 -0.1156198938 0.883749439 0 4.8818738737 1.0798537427 -0.3529595828 0 3.4941149878 1.3654109165 0.7084882067 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H17NOS)] 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7199,-.982,-.1151;.9264,1.5647,-.1898;-.5286,.16,.8508;-3.0311,-.9513,-.4339;-2.5972,.3357,-1.1648;-1.8572,-1.8188,.0506;-2.3165,1.5543,-.2686;-1.0044,-1.1973,1.1605;-1.5144,1.2438,1.0082;.6165,.4371,.189;3.1518,-.1001,-.8549;4.045,.5966,.163;-3.691,-.7045,.4078;-3.6281,-1.5598,-1.1209;-1.7014,.1122,-1.7562;-3.3696,.6236,-1.8852;-1.2153,-2.0508,-.8066;-2.235,-2.7755,.4292;-3.2623,2.0076,.0488;-1.7888,2.3081,-.8594;-1.5873,-1.1188,2.0816;-.1509,-1.8374,1.39;-.9985,2.139,1.3584;-2.186,.921,1.8043;3.6942,-.886,-1.3865;2.7597,.5987,-1.5942;4.4557,-.1156,.8837;4.8819,1.0799,-.353;3.4941,1.3654,.7085; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/molinate #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 molinate CONF8 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 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 386 A 374 A 374 582 386 51 51 870.9188783515 29 29 29 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 -0.0295697692 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.668484 0.000000 2.700461 2.274448 0.000000 4.761720 4.695945 3.024573 0.000000 4.634158 3.857111 2.893584 1.542340 0.000000 3.677430 4.388058 2.514268 1.537896 2.581971 0.000000 4.769573 3.243939 2.528619 2.610764 1.538514 3.419185 0.000000 3.015803 3.630482 1.471298 2.590347 3.208438 1.531489 3.366813 0.000000 4.083621 2.737806 1.473483 3.032940 2.592145 3.227130 1.539509 2.498485 0.000000 1.823120 1.229232 1.351276 3.952275 3.488690 3.350801 3.171760 2.498518 2.421213 0.000000 1.837258 2.857754 4.064806 6.255408 5.773888 5.372584 5.743194 4.747636 5.201043 2.794011 0.000000 2.824097 3.284461 4.645591 7.267990 6.778720 6.378378 6.447742 5.450674 5.660395 3.432363 1.522998 0.000000 5.443159 5.179486 3.308267 1.097672 2.179732 2.175339 2.729226 2.833251 2.982306 4.461574 6.984572 7.848509 0.000000 5.472286 5.601126 4.056106 1.094771 2.158041 2.138991 3.484790 3.495648 4.106177 4.870268 6.940336 8.073089 1.752790 0.000000 3.949111 3.386554 2.859080 2.155875 1.096495 2.649104 2.161282 3.272282 2.992912 3.043330 4.940756 6.077785 3.050995 2.628926 0.000000 5.622620 4.713367 3.971396 2.168241 1.094726 3.464083 2.142081 4.264505 3.492599 4.497311 6.641873 7.692397 2.669224 2.327647 1.749617 0.000000 3.199393 4.247311 2.847171 2.155130 2.780847 1.095732 3.807733 2.154614 3.773246 3.246020 4.783263 5.968285 3.068596 2.482162 2.411754 3.599516 0.000000 4.376510 5.405109 3.421525 2.169369 3.514436 1.096006 4.386412 2.130662 4.124243 4.302278 6.150142 7.133046 2.531715 2.412756 3.660537 4.265842 1.758421 0.000000 5.812652 4.218854 3.395627 3.007021 2.170449 4.076303 1.095813 4.075025 2.135222 4.187037 6.811846 7.443241 2.769155 3.772058 3.047567 2.380685 4.625257 4.906989 0.000000 4.867170 2.893669 3.021123 3.514019 2.153466 4.226628 1.093517 4.121072 2.166989 3.222569 5.496338 6.165099 3.781505 4.290883 2.373612 2.527620 4.396791 5.263318 1.756828 0.000000 3.972606 4.321970 2.066665 2.905166 3.697865 2.165153 3.633227 1.092891 2.596014 3.295394 5.667495 6.192483 2.720051 3.822931 4.032006 4.684818 3.057571 2.427882 4.088037 4.520323 0.000000 2.548842 3.902671 2.103105 3.522373 4.151353 2.169331 4.352541 1.091273 3.390978 2.684172 4.354942 5.003523 3.844581 4.297949 4.012927 5.209932 2.450231 2.479247 5.124859 4.992763 1.748769 0.000000 4.393285 2.536163 2.096377 4.110205 3.489197 4.255833 2.174000 3.342181 1.090910 2.621449 5.209416 5.407891 4.029706 5.171280 3.781916 4.294125 4.721083 5.152125 2.618607 2.360463 3.388597 4.065842 0.000000 4.749913 3.752114 2.058057 3.038018 3.054084 3.269662 2.171410 2.509653 1.090493 3.270725 6.050416 6.451783 2.618702 4.097640 3.683300 3.886102 4.073226 3.944346 2.328249 3.029361 2.143872 3.452924 1.758528 0.000000 2.350281 3.885730 4.891997 6.792716 6.412781 5.809812 6.582854 5.353605 6.115544 3.702073 1.092849 2.173095 7.602226 7.357993 5.499568 7.240501 5.079038 6.482452 7.669870 6.367388 6.322709 4.837222 6.221479 6.929959 0.000000 2.401596 2.503330 4.121110 6.105937 5.380596 5.465007 5.332844 4.998285 5.045455 2.792752 1.090254 2.177142 6.878843 6.759220 4.490487 6.136305 4.841633 6.358188 6.399238 4.914409 5.946281 4.828208 5.021452 6.009560 1.766538 0.000000 3.038595 4.053665 4.992018 7.647654 7.358287 6.591549 7.069668 5.573115 6.124163 3.940564 2.173338 1.093303 8.181840 8.452909 6.703074 8.333620 6.226008 7.214364 8.048209 6.921496 6.241765 4.943828 5.920906 6.784924 2.515481 3.086571 0.000000 3.782310 3.988404 5.618540 8.169876 7.559756 7.347159 7.214533 6.490319 6.541506 4.347449 2.153461 1.095487 8.789585 8.942942 6.800337 8.404927 6.868968 8.131726 8.206723 6.801692 7.253379 6.072610 6.215255 7.391515 2.518617 2.505125 1.772064 0.000000 3.055536 2.727597 4.201810 7.017860 6.455548 6.261722 5.895269 5.196976 5.018900 3.067953 2.170100 1.091851 7.483371 7.913824 5.885443 7.374831 6.012068 7.074433 6.818881 5.590718 5.820449 4.899824 4.604828 5.801938 3.081891 2.535668 1.774503 1.770336 0.000000 C9H17NOS 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7075,-1.0284,-.1346;1.0097,1.5472,-.1361;-.5106,.165,.8393;-3.0341,-.8101,-.513;-2.5429,.4827,-1.1957;-1.9,-1.736,-.0423;-2.23,1.6604,-.2566;-1.0404,-1.183,1.0982;-1.4578,1.2792,1.0195;.6531,.4204,.2016;3.1813,-.1773,-.8269;4.0852,.4524,.2247;-3.6962,-.5661,.3278;-3.6435,-1.3733,-1.2271;-1.6477,.2451,-1.7827;-3.294,.8223,-1.9161;-1.2552,-1.964,-.8983;-2.3181,-2.6896,.2999;-3.1628,2.1383,.0634;-1.6666,2.4127,-.8155;-1.6329,-1.1124,2.0139;-.2144,-1.8615,1.3175;-.9142,2.1427,1.4054;-2.152,.9562,1.796;3.7016,-.9653,-1.3769;2.8256,.5592,-1.5478;4.4592,-.2975,.9269;4.9465,.9205,-.2644;3.5555,1.2233,.788; 1.5429951 0.4989741 0.4394537 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= 374 RedAO= T EigKep= 1.19D-05 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 386 386 386 386 386 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -881.593687963878 -881.593687964 1 8.787615044561e+02 -3.813344041029e+03 1.182102408674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246420975 LenY= 4246271538 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 5.6563 219.20 0.0087 0.000 50 52 -0.10329 50 53 -0.10560 51 52 0.49619 51 53 0.39672 51 54 -0.16045 51 57 0.14800 -881.385823824 2 Singlet-A 5.8195 213.05 0.1757 0.000 49 52 0.12478 49 54 -0.11223 51 52 -0.40184 51 53 0.51284 51 54 0.11777 3 Singlet-A 5.9691 207.71 0.0072 0.000 49 52 -0.32085 49 53 0.43611 49 54 0.27442 49 56 -0.15219 50 53 -0.19323 51 52 -0.12717 4 Singlet-A 6.0828 203.83 0.0412 0.000 50 52 0.17584 51 52 0.22692 51 54 0.59347 51 58 -0.12746 5 Singlet-A 6.2724 197.67 0.0038 0.000 50 52 0.47980 50 53 0.39442 50 57 0.10246 51 53 0.14109 51 54 -0.13519 51 55 -0.21662 6 Singlet-A 6.3681 194.69 0.1144 0.000 49 52 -0.23176 50 52 -0.18104 50 53 0.36021 51 53 0.13443 51 55 0.44261 51 58 -0.12915 7 Singlet-A 6.4117 193.37 0.0391 0.000 49 52 0.24407 49 53 0.13523 50 52 0.25526 50 53 -0.17677 50 54 -0.16490 51 54 -0.19673 51 55 0.37053 51 56 -0.28485 8 Singlet-A 6.5018 190.69 0.0380 0.000 50 52 0.21103 50 54 0.19459 51 55 0.26423 51 56 0.35890 51 57 0.36022 51 58 0.16264 51 59 0.10593 51 60 0.10753 9 Singlet-A 6.6439 186.61 0.0820 0.000 49 52 0.29474 49 53 0.17601 50 54 -0.17501 51 54 -0.12237 51 56 0.49283 51 57 -0.21256 51 58 -0.10330 10 Singlet-A 6.6620 186.11 0.0254 0.000 49 52 0.18781 49 53 0.21684 50 52 -0.21385 50 53 0.20524 50 54 -0.29475 51 54 0.10384 51 55 -0.13056 51 57 0.39347 51 60 0.10925 PT11645.200S 2022-11-15T18:26:22.000 -88.85092 -19.10324 -14.34820 -10.29660 -10.20376 -10.19820 -10.19682 -10.16331 -10.16026 -10.15999 -10.15821 -10.15738 -7.93758 -5.90122 -5.89730 -5.89204 -1.05410 -0.94574 -0.80520 -0.79582 -0.77515 -0.72679 -0.69512 -0.66578 -0.62996 -0.60052 -0.55941 -0.52595 -0.49630 -0.48710 -0.47100 -0.45752 -0.44944 -0.43221 -0.43099 -0.41574 -0.41012 -0.40550 -0.38635 -0.37964 -0.37273 -0.35841 -0.34953 -0.34231 -0.33091 -0.32487 -0.31744 -0.31211 -0.27032 -0.25938 -0.24056 0.00136 0.00486 0.01314 0.02057 0.02335 0.03181 0.03320 0.03921 0.04565 0.04681 0.05155 0.05968 0.06568 0.06696 0.07100 0.07886 0.08588 0.08663 0.09390 0.09599 0.10037 0.10466 0.10724 0.10891 0.12322 0.12799 0.13305 0.13538 0.13914 0.14461 0.14798 0.15047 0.15571 0.15924 0.16449 0.17468 0.17724 0.17914 0.18241 0.18789 0.19130 0.19627 0.19968 0.20129 0.20364 0.20743 0.21180 0.21712 0.22442 0.22629 0.23539 0.23947 0.24330 0.24603 0.25576 0.26184 0.26570 0.27506 0.27715 0.28113 0.28556 0.29329 0.29910 0.30613 0.30735 0.31449 0.32270 0.33110 0.33155 0.34443 0.35046 0.35341 0.35815 0.36350 0.37069 0.37463 0.38488 0.39034 0.41192 0.41707 0.42835 0.43717 0.44178 0.45617 0.47506 0.48283 0.48927 0.49847 0.50180 0.51736 0.53581 0.54219 0.55558 0.56100 0.57074 0.59525 0.59798 0.61181 0.62355 0.62685 0.64158 0.64530 0.65795 0.66141 0.67001 0.67765 0.68747 0.69054 0.69641 0.70110 0.70948 0.71485 0.72029 0.73103 0.73673 0.73773 0.73928 0.74816 0.76013 0.76282 0.76875 0.77374 0.77971 0.78724 0.80112 0.81878 0.85023 0.85431 0.87529 0.89041 0.90339 0.90996 0.93230 0.95898 0.96992 0.99574 1.04219 1.05333 1.06793 1.07222 1.07653 1.09314 1.13126 1.13919 1.15860 1.16646 1.17410 1.20617 1.21960 1.22954 1.24536 1.25068 1.25428 1.29108 1.32514 1.35351 1.38069 1.39142 1.41630 1.43159 1.46379 1.47380 1.48340 1.51904 1.52764 1.54568 1.55259 1.55424 1.56470 1.57539 1.57812 1.58580 1.59335 1.60468 1.61525 1.62116 1.62874 1.63326 1.65261 1.66073 1.67342 1.68173 1.69474 1.70016 1.71448 1.72449 1.72814 1.73837 1.75128 1.76021 1.77170 1.77954 1.78197 1.79585 1.80310 1.81644 1.83916 1.84168 1.86141 1.87938 1.88628 1.90330 1.90489 1.95063 1.95714 1.98558 1.99471 2.01221 2.02565 2.03868 2.05360 2.08264 2.10534 2.11826 2.13003 2.16982 2.17684 2.19450 2.20733 2.24897 2.25480 2.26877 2.28620 2.30107 2.30404 2.33491 2.35516 2.35903 2.36835 2.39714 2.42594 2.46771 2.47585 2.49584 2.51339 2.53017 2.53301 2.54095 2.55395 2.55847 2.57728 2.58637 2.59677 2.59976 2.61505 2.62745 2.65364 2.67467 2.68077 2.68857 2.69960 2.71126 2.71196 2.74341 2.75354 2.76328 2.77016 2.80043 2.80617 2.81911 2.83938 2.84195 2.85922 2.86762 2.89756 2.90427 2.92101 2.94637 2.97082 2.99325 3.01991 3.04108 3.07935 3.11019 3.15020 3.18936 3.27613 3.30427 3.34764 3.35995 3.42118 3.46838 3.48677 3.59504 3.70074 3.75952 3.76768 3.79699 3.80905 3.81954 3.82760 3.85965 3.90840 3.95616 3.99329 4.00313 4.09846 4.15143 4.16864 4.18122 4.34926 4.36972 4.86937 4.91524 5.09547 5.24854 5.75251 7.96042 17.34413 17.49580 17.53585 23.81675 23.85634 23.85786 23.88170 23.93204 23.95213 23.96379 23.96770 23.97207 35.56583 49.99604 189.13142 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H 0.169438 -0.398459 0.242092 -0.330022 -0.250374 -0.167882 -0.286555 -0.402220 -0.229064 -0.371748 -0.213493 -0.611864 0.156316 0.152513 0.160093 0.150744 0.164636 0.155698 0.156153 0.170911 0.182079 0.177624 0.184087 0.171353 0.192577 0.201894 0.157563 0.152074 0.163833 -0.00000 -2.5413 -2.2508 0.9008 3.5122 -71.7765 -87.2620 -80.8968 -2.3598 -4.7265 0.6131 8.2020 -7.2836 -0.9184 -2.3598 -4.7265 0.6131 23.6687 -6.3022 2.7794 -11.4628 -1.9419 -7.1819 -2.6409 1.4915 5.1011 1.7610 -2564.6341 -763.5473 -386.2429 -14.2183 -50.1005 -4.1529 1.4535 -17.5637 -1.3953 -571.3308 -495.6419 -184.8274 6.1449 -7.6311 2.0141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2022-11-15T00:00:00.000 0 Electronic spectrum molinate CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-881.593688 RMSD=4.036e-09 PG=C01[X(C9H17N1O1S1)] 0 1.7198755686 -0.9819526899 -0.1150770442 0 0.9264167909 1.5647401658 -0.1898305641 0 -0.5285684181 0.1600174512 0.8507881199 0 -3.0310603989 -0.9513491031 -0.433905748 0 -2.5972293627 0.3356582038 -1.1648060143 0 -1.857229745 -1.8188343476 0.0505697144 0 -2.3165486299 1.5542915187 -0.2686050214 0 -1.004397927 -1.1973334755 1.1604674666 0 -1.5143539168 1.2438100643 1.0081777894 0 0.6164832322 0.4371486267 0.1889702596 0 3.1518441579 -0.1001478902 -0.8549441397 0 4.0450435678 0.5965803625 0.1630384983 0 -3.6910043305 -0.7044836399 0.407768585 0 -3.6280575597 -1.5597587729 -1.120895295 0 -1.7013648878 0.112199763 -1.7562407641 0 -3.3696021997 0.6235834434 -1.8851975142 0 -1.215331734 -2.0507993941 -0.8066284459 0 -2.2349739382 -2.7754972053 0.4291657369 0 -3.2623296179 2.0076438532 0.0488481932 0 -1.7888028527 2.3081128917 -0.8593819161 0 -1.5873325056 -1.1187722942 2.0815682735 0 -0.1508631816 -1.8374018804 1.3899601726 0 -0.998505554 2.1389752316 1.3584111752 0 -2.1860427425 0.9210473967 1.8043139319 0 3.6942051618 -0.8859977467 -1.386547998 0 2.759749921 0.5986980802 -1.594221396 0 4.4557247101 -0.1156198938 0.883749439 0 4.8818738737 1.0798537427 -0.3529595828 0 3.4941149878 1.3654109165 0.7084882067 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H17NOS)] 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7199,-.982,-.1151;.9264,1.5647,-.1898;-.5286,.16,.8508;-3.0311,-.9513,-.4339;-2.5972,.3357,-1.1648;-1.8572,-1.8188,.0506;-2.3165,1.5543,-.2686;-1.0044,-1.1973,1.1605;-1.5144,1.2438,1.0082;.6165,.4371,.189;3.1518,-.1001,-.8549;4.045,.5966,.163;-3.691,-.7045,.4078;-3.6281,-1.5598,-1.1209;-1.7014,.1122,-1.7562;-3.3696,.6236,-1.8852;-1.2153,-2.0508,-.8066;-2.235,-2.7755,.4292;-3.2623,2.0076,.0488;-1.7888,2.3081,-.8594;-1.5873,-1.1188,2.0816;-.1509,-1.8374,1.39;-.9985,2.139,1.3584;-2.186,.921,1.8043;3.6942,-.886,-1.3865;2.7597,.5987,-1.5942;4.4557,-.1156,.8837;4.8819,1.0799,-.353;3.4941,1.3654,.7085; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/molinate #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 molinate CONF8 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 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 701 A 629 A 629 897 701 51 51 870.9188783515 29 29 29 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 -0.0295697692 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.668484 0.000000 2.700461 2.274448 0.000000 4.761720 4.695945 3.024573 0.000000 4.634158 3.857111 2.893584 1.542340 0.000000 3.677430 4.388058 2.514268 1.537896 2.581971 0.000000 4.769573 3.243939 2.528619 2.610764 1.538514 3.419185 0.000000 3.015803 3.630482 1.471298 2.590347 3.208438 1.531489 3.366813 0.000000 4.083621 2.737806 1.473483 3.032940 2.592145 3.227130 1.539509 2.498485 0.000000 1.823120 1.229232 1.351276 3.952275 3.488690 3.350801 3.171760 2.498518 2.421213 0.000000 1.837258 2.857754 4.064806 6.255408 5.773888 5.372584 5.743194 4.747636 5.201043 2.794011 0.000000 2.824097 3.284461 4.645591 7.267990 6.778720 6.378378 6.447742 5.450674 5.660395 3.432363 1.522998 0.000000 5.443159 5.179486 3.308267 1.097672 2.179732 2.175339 2.729226 2.833251 2.982306 4.461574 6.984572 7.848509 0.000000 5.472286 5.601126 4.056106 1.094771 2.158041 2.138991 3.484790 3.495648 4.106177 4.870268 6.940336 8.073089 1.752790 0.000000 3.949111 3.386554 2.859080 2.155875 1.096495 2.649104 2.161282 3.272282 2.992912 3.043330 4.940756 6.077785 3.050995 2.628926 0.000000 5.622620 4.713367 3.971396 2.168241 1.094726 3.464083 2.142081 4.264505 3.492599 4.497311 6.641873 7.692397 2.669224 2.327647 1.749617 0.000000 3.199393 4.247311 2.847171 2.155130 2.780847 1.095732 3.807733 2.154614 3.773246 3.246020 4.783263 5.968285 3.068596 2.482162 2.411754 3.599516 0.000000 4.376510 5.405109 3.421525 2.169369 3.514436 1.096006 4.386412 2.130662 4.124243 4.302278 6.150142 7.133046 2.531715 2.412756 3.660537 4.265842 1.758421 0.000000 5.812652 4.218854 3.395627 3.007021 2.170449 4.076303 1.095813 4.075025 2.135222 4.187037 6.811846 7.443241 2.769155 3.772058 3.047567 2.380685 4.625257 4.906989 0.000000 4.867170 2.893669 3.021123 3.514019 2.153466 4.226628 1.093517 4.121072 2.166989 3.222569 5.496338 6.165099 3.781505 4.290883 2.373612 2.527620 4.396791 5.263318 1.756828 0.000000 3.972606 4.321970 2.066665 2.905166 3.697865 2.165153 3.633227 1.092891 2.596014 3.295394 5.667495 6.192483 2.720051 3.822931 4.032006 4.684818 3.057571 2.427882 4.088037 4.520323 0.000000 2.548842 3.902671 2.103105 3.522373 4.151353 2.169331 4.352541 1.091273 3.390978 2.684172 4.354942 5.003523 3.844581 4.297949 4.012927 5.209932 2.450231 2.479247 5.124859 4.992763 1.748769 0.000000 4.393285 2.536163 2.096377 4.110205 3.489197 4.255833 2.174000 3.342181 1.090910 2.621449 5.209416 5.407891 4.029706 5.171280 3.781916 4.294125 4.721083 5.152125 2.618607 2.360463 3.388597 4.065842 0.000000 4.749913 3.752114 2.058057 3.038018 3.054084 3.269662 2.171410 2.509653 1.090493 3.270725 6.050416 6.451783 2.618702 4.097640 3.683300 3.886102 4.073226 3.944346 2.328249 3.029361 2.143872 3.452924 1.758528 0.000000 2.350281 3.885730 4.891997 6.792716 6.412781 5.809812 6.582854 5.353605 6.115544 3.702073 1.092849 2.173095 7.602226 7.357993 5.499568 7.240501 5.079038 6.482452 7.669870 6.367388 6.322709 4.837222 6.221479 6.929959 0.000000 2.401596 2.503330 4.121110 6.105937 5.380596 5.465007 5.332844 4.998285 5.045455 2.792752 1.090254 2.177142 6.878843 6.759220 4.490487 6.136305 4.841633 6.358188 6.399238 4.914409 5.946281 4.828208 5.021452 6.009560 1.766538 0.000000 3.038595 4.053665 4.992018 7.647654 7.358287 6.591549 7.069668 5.573115 6.124163 3.940564 2.173338 1.093303 8.181840 8.452909 6.703074 8.333620 6.226008 7.214364 8.048209 6.921496 6.241765 4.943828 5.920906 6.784924 2.515481 3.086571 0.000000 3.782310 3.988404 5.618540 8.169876 7.559756 7.347159 7.214533 6.490319 6.541506 4.347449 2.153461 1.095487 8.789585 8.942942 6.800337 8.404927 6.868968 8.131726 8.206723 6.801692 7.253379 6.072610 6.215255 7.391515 2.518617 2.505125 1.772064 0.000000 3.055536 2.727597 4.201810 7.017860 6.455548 6.261722 5.895269 5.196976 5.018900 3.067953 2.170100 1.091851 7.483371 7.913824 5.885443 7.374831 6.012068 7.074433 6.818881 5.590718 5.820449 4.899824 4.604828 5.801938 3.081891 2.535668 1.774503 1.770336 0.000000 C9H17NOS 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 0 170.1674 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;3;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7075,-1.0284,-.1346;1.0097,1.5472,-.1361;-.5106,.165,.8393;-3.0341,-.8101,-.513;-2.5429,.4827,-1.1957;-1.9,-1.736,-.0423;-2.23,1.6604,-.2566;-1.0404,-1.183,1.0982;-1.4578,1.2792,1.0195;.6531,.4204,.2016;3.1813,-.1773,-.8269;4.0852,.4524,.2247;-3.6962,-.5661,.3278;-3.6435,-1.3733,-1.2271;-1.6477,.2451,-1.7827;-3.294,.8223,-1.9161;-1.2552,-1.964,-.8983;-2.3181,-2.6896,.2999;-3.1628,2.1383,.0634;-1.6666,2.4127,-.8155;-1.6329,-1.1124,2.0139;-.2144,-1.8615,1.3175;-.9142,2.1427,1.4054;-2.152,.9562,1.796;3.7016,-.9653,-1.3769;2.8256,.5592,-1.5478;4.4592,-.2975,.9269;4.9465,.9205,-.2644;3.5555,1.2233,.788; 1.5429951 0.4989741 0.4394537 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= 629 RedAO= T EigKep= 7.68D-06 NBF= 629 NBsUse= 629 1.00D-06 EigRej= -1.00D+00 NBFU= 629 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= 701 700 701 701 701 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -881.597700560480 -881.629720207328 -0.032019646848 -881.629634818562 0.000085388766 -881.629925441478 -0.000290622916 -881.629932133973 -0.000006692495 -881.629935321281 -0.000003187308 -881.629935595658 -0.000000274377 -881.629935608499 -0.000000012841 -881.629935609527 -0.000000001028 -881.629935609611 -0.000000000084 -881.629935610 10 8.786349084301e+02 -3.813432742007e+03 1.182281458031e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245726407 LenY= 4245234305 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. PT9022.400S 2022-11-15T18:32:54.000 -88.85014 -19.10170 -14.34663 -10.29295 -10.20187 -10.19641 -10.19474 -10.16200 -10.15916 -10.15882 -10.15711 -10.15613 -7.93568 -5.89897 -5.89545 -5.89087 -1.04969 -0.94287 -0.80300 -0.79443 -0.77384 -0.72483 -0.69345 -0.66454 -0.62859 -0.59915 -0.55860 -0.52462 -0.49484 -0.48568 -0.47003 -0.45659 -0.44828 -0.43122 -0.42988 -0.41476 -0.40930 -0.40442 -0.38545 -0.37885 -0.37188 -0.35750 -0.34899 -0.34165 -0.32999 -0.32419 -0.31698 -0.31164 -0.26899 -0.25884 -0.23999 -0.00002 0.00320 0.01166 0.01900 0.02206 0.02959 0.03154 0.03746 0.04341 0.04534 0.04959 0.05753 0.06355 0.06506 0.06877 0.07703 0.08387 0.08509 0.09174 0.09413 0.09799 0.10181 0.10443 0.10665 0.12026 0.12504 0.13032 0.13256 0.13629 0.14211 0.14466 0.14666 0.15162 0.15508 0.16162 0.16894 0.17218 0.17494 0.17762 0.18206 0.18630 0.19058 0.19167 0.19599 0.19872 0.20096 0.20463 0.21166 0.21768 0.21944 0.22724 0.23197 0.23497 0.23973 0.24487 0.24670 0.25205 0.26211 0.26290 0.26812 0.27222 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4.46086 4.48981 4.49345 4.50333 4.51140 4.53004 4.54208 4.54677 4.56384 4.57884 4.58556 4.59660 4.61402 4.63727 4.64257 4.65433 4.65888 4.66883 4.67063 4.70460 4.72436 4.72966 4.73646 4.73990 4.76827 4.78572 4.78951 4.82342 4.83812 4.85110 4.88887 4.92474 4.92786 4.94665 5.00953 5.02945 5.04567 5.09286 5.16634 5.18281 5.24352 5.26557 5.30429 5.33100 5.35685 5.41044 5.46360 5.51046 5.53281 5.57020 5.57829 5.60114 5.62726 5.63685 5.64215 5.67203 5.75150 5.76735 5.77996 5.79874 5.81724 5.84317 5.85258 5.87808 5.89771 5.94477 5.94914 5.99717 6.28902 6.60458 6.88550 7.15535 7.15888 7.16693 7.19731 7.23195 7.24914 7.28176 7.30409 7.31510 7.34013 7.37628 7.38869 7.42061 7.46648 7.48402 7.51403 7.53481 7.53981 7.63804 7.65786 7.69869 7.70921 7.74448 7.77430 7.79162 7.81969 7.83267 7.87619 7.99056 8.03242 8.04642 8.05310 8.09604 8.15591 8.17632 8.20555 8.22338 8.25838 8.32472 8.37690 8.43986 8.49085 8.53070 8.58231 8.59004 8.72298 10.58566 10.66159 10.92802 11.20410 11.41065 14.42948 14.48701 14.67581 14.80711 15.07741 17.51258 17.95232 18.03275 24.17000 24.28950 24.34312 24.43392 24.45217 24.47840 24.51730 24.53198 25.09059 36.15504 50.43755 189.55883 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.433675 -0.771580 -0.258722 -0.296833 -0.260408 0.002784 -0.126373 -0.409258 -0.103142 0.538884 -0.182844 -0.390851 0.154517 0.127254 0.162448 0.127283 0.163733 0.131885 0.149710 0.156619 0.168185 0.188121 0.156689 0.163077 0.161433 0.198161 0.161855 0.155299 0.165748 -0.00000 -2.4718 -2.2505 0.8899 3.4593 -71.6754 -87.0028 -80.6679 -2.3435 -4.6824 0.6098 8.1066 -7.2208 -0.8859 -2.3435 -4.6824 0.6098 24.0506 -6.2114 2.8468 -10.9199 -1.9872 -7.1137 -2.3752 1.4440 4.9433 1.7067 -2562.1090 -762.7671 -385.4300 -14.3662 -50.3254 -3.9048 1.3763 -17.7013 -1.1989 -570.9247 -495.3926 -184.6607 5.8699 -7.5659 1.9285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2022-11-15T00:00:00.000 0 Single Point molinate CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-881.6299356 RMSD=7.534e-09 Dipole=-0.9341978,-0.9087481,0.3920713 Quadrupole=6.0507599,-5.4550732,-0.5956867,-1.4246027,-3.5367181,0.5000381 PG=C01 [X(C9H17N1O1S1)] 0 1.7198755686 -0.9819526899 -0.1150770442 0 0.9264167909 1.5647401658 -0.1898305641 0 -0.5285684181 0.1600174512 0.8507881199 0 -3.0310603989 -0.9513491031 -0.433905748 0 -2.5972293627 0.3356582038 -1.1648060143 0 -1.857229745 -1.8188343476 0.0505697144 0 -2.3165486299 1.5542915187 -0.2686050214 0 -1.004397927 -1.1973334755 1.1604674666 0 -1.5143539168 1.2438100643 1.0081777894 0 0.6164832322 0.4371486267 0.1889702596 0 3.1518441579 -0.1001478902 -0.8549441397 0 4.0450435678 0.5965803625 0.1630384983 0 -3.6910043305 -0.7044836399 0.407768585 0 -3.6280575597 -1.5597587729 -1.120895295 0 -1.7013648878 0.112199763 -1.7562407641 0 -3.3696021997 0.6235834434 -1.8851975142 0 -1.215331734 -2.0507993941 -0.8066284459 0 -2.2349739382 -2.7754972053 0.4291657369 0 -3.2623296179 2.0076438532 0.0488481932 0 -1.7888028527 2.3081128917 -0.8593819161 0 -1.5873325056 -1.1187722942 2.0815682735 0 -0.1508631816 -1.8374018804 1.3899601726 0 -0.998505554 2.1389752316 1.3584111752 0 -2.1860427425 0.9210473967 1.8043139319 0 3.6942051618 -0.8859977467 -1.386547998 0 2.759749921 0.5986980802 -1.594221396 0 4.4557247101 -0.1156198938 0.883749439 0 4.8818738737 1.0798537427 -0.3529595828 0 3.4941149878 1.3654109165 0.7084882067