Gaussian 16 GINC-DEPAZ17 VALENTIN Optimization Butocarboxim/ CONF4 water EM64L-G16RevC.01 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 26 26 51 51 356 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C7H14N2O2S)] C1[X(C7H14N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 176.15209999999996 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9682,.7568,.4102;1.3665,-.9606,.1564;3.5233,-.9547,.5366;.3268,-.2963,-.4852;2.6429,.807,-.5843;-1.9755,-.123,-.8407;-.8078,-.7865,-.1753;-2.8719,-1.1158,-1.5667;-1.0352,-1.9176,.7696;-1.8147,2.0613,.8849;2.5816,-.3645,.0413;3.9043,1.4888,-.7612;-1.6022,.6138,-1.5545;-2.2929,-1.6738,-2.3029;-3.3363,-1.833,-.89;-3.6654,-.5887,-2.0948;-2.0923,-2.0365,.9911;-.6692,-2.8535,.3437;-.5101,-1.7612,1.7119;-2.3475,2.7356,1.5538;-1.4854,2.6301,.0161;-.9465,1.6725,1.4143;1.8056,1.1923,-.991;4.4015,1.6647,.1916;3.7064,2.4526,-1.2201;4.5821,.9349,-1.411; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5509316/Gau-2566088.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5509316/" chk=/home/valentin/Almacen/Insecticides/G1/Butocarboxim/gaussian/water/CONF4/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Butocarboxim/ CONF4 water 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 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 12 12 12 6 10 4 11 11 7 11 12 23 7 8 13 9 14 15 16 17 18 19 20 21 22 24 25 26 1.8232 1.8049 1.3907 1.3583 1.2168 1.2742 1.3295 1.4448 1.0074 1.4988 1.522 1.0917 1.4913 1.0902 1.0899 1.0892 1.0867 1.0914 1.09 1.089 1.0894 1.0886 1.0891 1.0857 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 2 11 11 12 1 1 1 7 7 8 4 4 6 6 6 6 14 14 15 7 7 7 17 17 18 1 1 1 20 20 21 2 2 3 5 5 5 24 24 25 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 10 11 7 12 23 23 7 8 13 8 13 13 6 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 5 5 24 25 26 25 26 26 100.4419 114.8386 111.7001 120.909 119.2555 119.7161 109.4651 108.7484 108.008 112.4503 108.8201 109.2505 114.5496 125.565 119.8839 110.0699 112.5781 110.163 107.985 107.8922 108.0061 111.1287 110.6124 111.4388 108.178 107.9394 107.3912 107.2402 111.1474 112.2998 108.3269 108.2176 109.4656 116.4206 117.8928 125.6834 111.5721 108.1481 112.0946 108.0347 108.647 108.2096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 11 4 4 2 2 12 12 23 23 11 11 11 23 23 23 1 1 8 8 13 13 1 1 1 7 7 7 13 13 13 4 4 4 6 6 6 1 1 1 1 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 10 10 10 4 11 11 7 7 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 8 13 20 21 22 7 3 5 6 9 2 3 2 3 24 25 26 24 25 26 4 9 4 9 4 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 67.4794 -169.3119 -50.8584 173.3002 55.0683 -67.9447 -170.1137 -176.561 4.0454 -179.5661 0.8779 -179.067 1.6015 -3.0512 177.6174 -56.7761 -175.457 65.3353 127.2263 8.5454 -110.6624 -112.4535 67.13 126.5564 -53.8601 5.3776 -175.0389 -178.4887 -57.9624 62.656 -57.0886 63.4377 -175.9439 63.8436 -175.63 -55.0117 170.4586 -69.3639 50.0273 -9.0757 111.1018 -129.507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 368 A 356 A 558 368 835.6783535493 26 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= 356 RedAO= T EigKep= 1.20D-05 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Berny optimization. local minimum Step number 20 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00106 0.00306 0.00464 0.00713 0.00815 0.01438 0.01462 0.01536 0.02182 0.02626 0.03956 0.04886 0.05532 0.05808 0.05978 0.06715 0.07196 0.07421 0.07561 0.07768 0.08093 0.09635 0.10221 0.12931 0.14561 0.15325 0.15990 0.15996 0.16002 0.16005 0.16008 0.16011 0.16045 0.16092 0.16176 0.16311 0.16801 0.17745 0.19544 0.21001 0.22111 0.24776 0.24997 0.25625 0.25849 0.27324 0.28637 0.30441 0.32009 0.33208 0.34500 0.34622 0.34745 0.34786 0.34805 0.34830 0.34837 0.34915 0.34920 0.34973 0.35031 0.35071 0.35419 0.37002 0.38283 0.40302 0.46308 0.53184 0.62202 0.81618 0.91431 -1.12642968e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.50365 3.45360 2.72092 2.60365 2.32268 2.42057 2.51954 2.75688 1.90886 2.85012 2.89154 2.06202 2.82847 2.06582 2.06381 2.06333 2.05598 2.06660 2.06401 2.06202 2.06213 2.06092 2.06310 2.05649 2.06319 1.74567 1.99777 1.92915 2.11483 2.05856 2.10967 1.91240 1.90969 1.86345 1.96533 1.89531 1.91483 1.99063 2.17802 2.11453 1.91157 1.95795 1.91983 1.88895 1.89128 1.89284 1.94226 1.91396 1.92238 1.90682 1.90345 1.87361 1.86187 1.92892 1.94039 1.90596 1.90371 1.92166 2.02843 2.05590 2.19886 1.93666 1.88666 1.93662 1.90177 1.89966 1.90188 1.15416 -2.96639 -0.89526 3.07409 1.00406 -1.13547 -3.08672 -3.12759 0.01632 3.14157 0.00304 -3.13501 0.00914 -0.01052 3.13364 -1.06704 3.13174 1.04724 2.09215 0.00775 -2.07675 -1.97288 1.16577 2.18063 -0.96390 0.05648 -3.08806 -3.12667 -1.02880 1.07965 -0.99547 1.10241 -3.07233 1.11757 -3.06774 -0.95929 3.04816 -1.12325 0.93498 -0.09016 2.02161 -2.20334 0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00009 0.00005 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00006 0.00003 -0.00000 -0.00000 -0.00005 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00005 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00012 0.00007 0.00009 0.00001 -0.00000 0.00002 -0.00003 0.00012 0.00014 0.00001 -0.00001 0.00004 0.00007 -0.00007 -0.00005 0.00011 0.00010 0.00009 0.00023 0.00022 0.00021 -0.00012 -0.00010 -0.00010 -0.00008 -0.00010 -0.00008 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00008 0.00002 0.00005 -0.00004 0.00005 -0.00003 -0.00001 -0.00006 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00006 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00004 0.00006 -0.00001 -0.00005 0.00004 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00005 -0.00000 0.00001 -0.00005 -0.00002 0.00002 0.00000 0.00004 0.00001 -0.00007 0.00006 -0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00034 -0.00024 -0.00031 -0.00004 -0.00005 -0.00004 -0.00006 -0.00005 -0.00007 -0.00008 -0.00008 0.00002 -0.00001 -0.00004 -0.00007 -0.00007 -0.00006 -0.00005 -0.00001 0.00000 0.00001 -0.00011 -0.00010 -0.00018 -0.00017 -0.00015 -0.00015 -0.00013 -0.00011 -0.00012 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00007 -0.00007 -0.00004 -0.00008 -0.00007 -0.00005 0.00000 0.00006 -0.00006 -0.00004 0.00001 -0.00001 -0.00006 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00002 0.00005 0.00000 -0.00004 0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00004 0.00003 0.00002 0.00003 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00021 -0.00016 -0.00022 -0.00003 -0.00005 -0.00002 -0.00009 0.00007 0.00007 -0.00007 -0.00009 0.00006 0.00006 -0.00011 -0.00012 0.00004 0.00004 0.00004 0.00022 0.00022 0.00022 -0.00023 -0.00021 -0.00028 -0.00026 -0.00025 -0.00023 -0.00015 -0.00015 -0.00015 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00009 -0.00010 -0.00011 -0.00010 -0.00012 -0.00013 -0.00013 3.50365 3.45366 2.72086 2.60361 2.32269 2.42055 2.51948 2.75689 1.90886 2.85010 2.89158 2.06201 2.82848 2.06580 2.06379 2.06332 2.05596 2.06660 2.06399 2.06201 2.06211 2.06090 2.06308 2.05647 2.06317 1.74568 1.99775 1.92920 2.11481 2.05855 2.10970 1.91245 1.90970 1.86341 1.96534 1.89531 1.91480 1.99064 2.17800 2.11454 1.91156 1.95793 1.91984 1.88897 1.89127 1.89284 1.94227 1.91396 1.92237 1.90681 1.90345 1.87361 1.86189 1.92888 1.94035 1.90599 1.90373 1.92169 2.02843 2.05588 2.19887 1.93663 1.88665 1.93661 1.90179 1.89968 1.90190 1.15395 -2.96655 -0.89548 3.07406 1.00401 -1.13549 -3.08680 -3.12752 0.01639 3.14150 0.00295 -3.13495 0.00920 -0.01064 3.13352 -1.06700 3.13179 1.04728 2.09237 0.00797 -2.07654 -1.97310 1.16557 2.18036 -0.96416 0.05623 -3.08829 -3.12683 -1.02894 1.07950 -0.99554 1.10234 -3.07241 1.11749 -3.06782 -0.95938 3.04806 -1.12336 0.93488 -0.09028 2.02148 -2.20346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.000972 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.325382e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 12 12 12 6 10 4 11 11 7 11 12 23 7 8 13 9 14 15 16 17 18 19 20 21 22 24 25 26 1.8541 1.8276 1.4398 1.3778 1.2291 1.2809 1.3333 1.4589 1.0101 1.5082 1.5301 1.0912 1.4968 1.0932 1.0921 1.0919 1.088 1.0936 1.0922 1.0912 1.0912 1.0906 1.0917 1.0882 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 2 11 11 12 1 1 1 7 7 8 4 4 6 6 6 6 14 14 15 7 7 7 17 17 18 1 1 1 20 20 21 2 2 3 5 5 5 24 24 25 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 10 11 7 12 23 23 7 8 13 8 13 13 6 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 5 5 24 25 26 25 26 26 100.0197 114.464 110.5321 121.1706 117.9465 120.8754 109.5726 109.4173 106.7679 112.6054 108.5932 109.7119 114.0548 124.7916 121.1534 109.5247 112.1823 109.9979 108.2289 108.3622 108.4518 111.2836 109.6617 110.144 109.2528 109.0594 107.3499 106.6775 110.5192 111.1761 109.2034 109.0746 110.1032 116.2203 117.7941 125.9855 110.9626 108.0978 110.9602 108.9635 108.8424 108.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 6 11 4 4 2 2 12 12 23 23 11 11 11 23 23 23 1 1 8 8 13 13 1 1 1 7 7 7 13 13 13 4 4 4 6 6 1 1 1 1 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 6 6 10 10 10 4 11 11 7 7 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 8 13 20 21 22 7 3 5 6 9 2 3 2 3 24 25 26 24 25 26 4 9 4 9 4 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 66.1286 -169.9616 -51.2944 176.1323 57.5283 -65.0574 -176.8558 -179.1975 0.935 179.9987 0.1744 -179.6231 0.5238 -0.6029 179.5441 -61.1372 179.4357 60.0023 119.8712 0.4441 -118.9893 -113.0375 66.7939 124.9411 -55.2275 3.2359 -176.9327 -179.1452 -58.9458 61.8595 -57.0361 63.1633 -176.0314 64.0323 -175.7684 -54.9631 174.6469 -64.3577 53.5706 -5.1656 115.8298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0220735502 PCM SMD-Coulomb. 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1.4010828 0.3744990 0.3439864 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= 367 367 367 367 367 MxSgAt= 26 MxSgA2= 26. 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= 356 RedAO= T EigKep= 1.23D-05 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 367 367 367 367 367 MxSgAt= 26 MxSgA2= 26. 1 1.46654201e+00 1.49582177e+00 1.31085258e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009998986 0.002158259 0.004339728 0.002803167 -0.015193977 0.010574911 0.015561085 -0.009088258 0.008176673 -0.007406156 0.012950012 -0.011650283 -0.002104881 0.003471696 -0.001954566 0.002273976 -0.001070336 -0.006423712 -0.007430049 -0.003698111 0.002213339 -0.002820517 -0.002853392 -0.003353626 -0.000684852 -0.003627993 0.003717697 0.004683215 0.006323401 0.002616916 -0.001527200 0.007612762 -0.005258927 0.006528473 0.005522904 -0.001557346 0.000065797 0.000795948 0.000798658 0.001617384 -0.000939834 -0.001055361 -0.000359600 -0.001008575 0.001250217 -0.001361495 0.001257049 -0.000846629 -0.001182916 0.000169166 -0.000263609 0.001804138 -0.000796429 -0.001439165 0.002273133 0.001175134 0.000253773 -0.001596965 0.000660668 0.001141320 0.000122415 0.000285501 -0.001987062 0.001240462 -0.001914960 0.000399751 -0.002811517 -0.001142376 0.000106254 0.000292888 -0.000822466 0.002008629 -0.000681716 0.001912997 -0.001112614 0.000700716 -0.002138790 -0.000694967 0.015561085 0.004693238 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -933.514722811225 -933.514723506188 -0.000000694963 -933.514723502573 0.000000003615 -933.514723517143 -0.000000014571 -933.514723517490 -0.000000000347 -933.514723517512 -0.000000000022 -933.514723517523 -0.000000000011 -933.514723518 7 9.306794389456e+02 -3.849540188766e+03 1.158714165326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246448851 LenY= 4246312986 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) PT34120.800S 2023-10-13T20:20:23.000 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 S O O N N C C C C C C C H H H H H H H H H H H H H H 0.088385 -0.001208 -0.547259 -0.257134 -0.388211 0.137695 0.125189 -0.645285 -0.763366 -0.747898 0.434381 -0.277797 0.221698 0.174958 0.175516 0.175569 0.194784 0.204104 0.199145 0.203626 0.201803 0.201609 0.363265 0.176311 0.173577 0.176544 -0.00000 -88.84408 -19.19804 -19.11136 -14.37625 -14.34869 -10.33243 -10.23760 -10.21650 -10.19929 -10.18641 -10.17133 -10.16685 -7.93006 -5.89397 -5.89046 -5.88370 -1.13455 -1.04579 -0.94065 -0.90960 -0.81378 -0.75141 -0.72988 -0.71514 -0.66203 -0.63274 -0.59568 -0.56613 -0.52971 -0.51192 -0.49272 -0.46599 -0.45798 -0.45471 -0.43706 -0.42675 -0.42457 -0.42071 -0.41434 -0.39891 -0.39518 -0.38422 -0.37006 -0.36434 -0.35180 -0.32355 -0.30835 -0.30449 -0.28182 -0.27551 -0.23297 -0.03002 0.00113 0.00865 0.01705 0.02150 0.03062 0.03248 0.04106 0.04331 0.04519 0.04892 0.05315 0.05764 0.06495 0.07031 0.07434 0.07954 0.08484 0.08757 0.09194 0.09630 0.09705 0.10441 0.11105 0.11502 0.11789 0.12165 0.12522 0.13636 0.14039 0.14551 0.15084 0.15530 0.16201 0.16627 0.17444 0.17745 0.18036 0.18310 0.19169 0.19612 0.20330 0.21169 0.21673 0.22142 0.22392 0.22754 0.23089 0.23611 0.23970 0.24626 0.25195 0.25291 0.26449 0.26832 0.27694 0.28417 0.28705 0.29102 0.29626 0.30099 0.30622 0.31218 0.32463 0.32522 0.33318 0.33582 0.33733 0.35208 0.35890 0.37530 0.39242 0.39904 0.40334 0.42412 0.42782 0.43170 0.44261 0.44933 0.45604 0.47520 0.48755 0.48846 0.50182 0.50990 0.52506 0.54146 0.55700 0.56082 0.56502 0.58765 0.59964 0.60451 0.61553 0.62897 0.63587 0.64094 0.65211 0.66290 0.67009 0.67583 0.68334 0.69125 0.70561 0.70821 0.71483 0.72313 0.73295 0.75458 0.76801 0.78293 0.79051 0.79415 0.82001 0.82451 0.83566 0.84896 0.85791 0.87797 0.89280 0.90089 0.91755 0.92559 0.94425 0.96431 0.97583 0.99431 1.02582 1.03871 1.04534 1.05765 1.07337 1.09549 1.10927 1.11320 1.12664 1.15599 1.16628 1.16841 1.18022 1.21059 1.22009 1.24811 1.26472 1.30011 1.31344 1.32601 1.33565 1.38243 1.39307 1.40426 1.43452 1.45468 1.45696 1.47111 1.48287 1.48813 1.50512 1.54729 1.55323 1.55565 1.56077 1.57511 1.58535 1.59228 1.59643 1.60493 1.61275 1.62800 1.64962 1.65566 1.67043 1.69154 1.69508 1.71596 1.72449 1.73576 1.75666 1.76072 1.77694 1.78858 1.81382 1.81892 1.83003 1.84696 1.85238 1.87778 1.88997 1.91137 1.93889 1.94093 1.98456 1.99364 2.02983 2.03739 2.05631 2.06367 2.06956 2.07984 2.12808 2.12975 2.14379 2.17547 2.22149 2.22980 2.23643 2.27502 2.29316 2.30253 2.32592 2.39736 2.43362 2.44017 2.45560 2.46442 2.48994 2.49415 2.49919 2.51156 2.51578 2.51972 2.52799 2.55160 2.55259 2.57087 2.57738 2.59792 2.60090 2.60535 2.61559 2.64033 2.64727 2.67381 2.69793 2.72267 2.73802 2.73966 2.75518 2.82373 2.83451 2.87049 2.87917 2.88250 2.89651 2.92435 2.95245 2.98178 2.99586 3.00947 3.01403 3.02741 3.09862 3.13145 3.14669 3.20233 3.21667 3.30313 3.33706 3.35408 3.39038 3.44527 3.48732 3.61429 3.63536 3.73838 3.74845 3.75565 3.78493 3.79643 3.81817 3.83039 3.86031 3.87200 3.90632 3.95558 3.98553 4.13634 4.15064 4.24811 4.38675 4.70664 4.83529 4.90481 4.98030 5.03531 5.18303 5.41816 5.65942 5.89046 7.96556 17.36507 17.46276 17.48879 23.79852 23.84503 23.88110 23.92330 23.93520 23.95988 23.99294 35.54503 35.60934 49.88544 50.01800 189.14314 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 S O O N N C C C C C C C H H H H H H H H H H H H H H 0.062555 -0.039840 -0.548269 -0.224404 -0.385850 0.166946 0.070906 -0.654887 -0.732382 -0.735727 0.423969 -0.271328 0.222785 0.176449 0.176332 0.176441 0.195755 0.202965 0.201948 0.203646 0.203505 0.205879 0.366735 0.180559 0.176743 0.178570 -0.00000 1.46422503e+00 1.37072259e+00 1.57269392e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7217 3.4840 3.9974 6.4783 -98.6963 -74.4269 -79.5475 -17.8078 -10.9247 -2.4591 -14.4727 9.7966 4.6761 -17.8078 -10.9247 -2.4591 -5.8261 8.4067 5.1744 6.1722 42.9422 54.1345 3.3359 7.3705 1.6936 -2.0771 -3569.9574 -733.1160 -433.2196 -249.1642 -161.2883 -14.8981 -2.1198 -5.6226 0.9228 -658.6016 -627.8702 -187.6191 -33.9125 -40.3102 -14.2830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -933.5147235 6.265E-9 9.938E-6 -11.5464226,7.4860524,4.0603703,13.4748172,-6.9229788,1.6245064 C01 [X(C7H14N2O2S1)] -1.5227276 1.445211 -1.4452915 -0.000006694 -0.000006043 -0.000010412 0.000011585 0.000014817 -0.000005569 -0.000000567 -0.000002826 -0.000003128 -0.000002757 -0.000018716 0.000006385 -0.000014736 -0.000031100 0.000028248 0.000010116 -0.000002441 0.000014243 0.000009028 0.000019205 -0.000014534 -0.000006462 -0.000003972 -0.000015039 0.000000759 -0.000005824 -0.000000733 0.000015636 0.000020596 0.000016424 -0.000008469 0.000023759 -0.000019253 0.000014039 0.000004250 0.000002772 -0.000005895 0.000000918 0.000005488 -0.000004155 0.000007647 -0.000002447 0.000002722 0.000008312 -0.000010275 0.000003896 -0.000000936 0.000000669 0.000010244 -0.000002101 -0.000003338 -0.000003857 0.000000284 -0.000005045 -0.000003044 -0.000006146 -0.000008869 0.000003709 -0.000008387 0.000001912 -0.000006134 -0.000009142 0.000008858 -0.000008146 -0.000005066 0.000000044 0.000000563 0.000001137 0.000000359 -0.000005687 -0.000002848 -0.000001367 0.000001029 -0.000002249 0.000009350 -0.000006723 0.000006871 0.000005258 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0873,.7355,.4211;1.3613,-.8798,.2937;3.5407,-.8858,.6877;.3013,-.2027,-.4072;2.7017,.7643,-.6493;-2,-.0899,-.8334;-.8299,-.74,-.1383;-2.8281,-1.0863,-1.6475;-1.025,-1.9062,.7793;-1.9582,2.0481,1.0061;2.6092,-.3238,.1157;3.9877,1.4082,-.8939;-1.6222,.6966,-1.4887;-2.1854,-1.585,-2.3777;-3.288,-1.8513,-1.0183;-3.619,-.5614,-2.1872;-2.0813,-2.1238,.9224;-.5281,-2.7878,.3647;-.5684,-1.7014,1.7502;-2.5243,2.6555,1.7141;-1.636,2.6748,.1729;-1.091,1.6244,1.5137;1.8549,1.1219,-1.068;4.433,1.7583,.0394;3.8194,2.2619,-1.5475;4.6827,.7206,-1.38; Gaussian 16 GINC-DEPAZ17 VALENTIN Optimization Butocarboxim/ CONF4 water EM64L-G16RevC.01 72 C1[X(C7H14N2O2S)] 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0873,.7355,.4211;1.3613,-.8798,.2937;3.5407,-.8858,.6877;.3013,-.2027,-.4072;2.7017,.7643,-.6493;-2,-.0899,-.8334;-.8299,-.74,-.1383;-2.8281,-1.0863,-1.6475;-1.025,-1.9062,.7793;-1.9582,2.0481,1.0061;2.6092,-.3238,.1157;3.9877,1.4082,-.8939;-1.6222,.6966,-1.4887;-2.1854,-1.585,-2.3777;-3.288,-1.8513,-1.0183;-3.619,-.5614,-2.1872;-2.0813,-2.1238,.9224;-.5281,-2.7878,.3647;-.5684,-1.7014,1.7502;-2.5243,2.6555,1.7141;-1.636,2.6748,.1729;-1.091,1.6244,1.5137;1.8549,1.1219,-1.068;4.433,1.7583,.0394;3.8194,2.2619,-1.5475;4.6827,.7206,-1.38; Optimization Butocarboxim/ CONF4 water 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 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G1/Butocarboxim/gaussian/water/CONF4/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 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 12 12 12 6 10 4 11 11 7 11 12 23 7 8 13 9 14 15 16 17 18 19 20 21 22 24 25 26 1.8541 1.8276 1.4398 1.3778 1.2291 1.2809 1.3333 1.4589 1.0101 1.5082 1.5301 1.0912 1.4968 1.0932 1.0921 1.0919 1.088 1.0936 1.0922 1.0912 1.0912 1.0906 1.0917 1.0882 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 2 11 11 12 1 1 1 7 7 8 4 4 6 6 6 6 14 14 15 7 7 7 17 17 18 1 1 1 20 20 21 2 2 3 5 5 5 24 24 25 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 10 11 7 12 23 23 7 8 13 8 13 13 6 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 5 5 24 25 26 25 26 26 100.0197 114.464 110.5321 121.1706 117.9465 120.8754 109.5726 109.4173 106.7679 112.6054 108.5932 109.7119 114.0548 124.7916 121.1534 109.5247 112.1823 109.9979 108.2289 108.3622 108.4518 111.2836 109.6617 110.144 109.2528 109.0594 107.3499 106.6775 110.5192 111.1761 109.2034 109.0746 110.1032 116.2203 117.7941 125.9855 110.9626 108.0978 110.9602 108.9635 108.8424 108.9698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 6 6 6 11 4 4 2 2 12 12 23 23 11 11 11 23 23 23 1 1 8 8 13 13 1 1 1 7 7 7 13 13 13 4 4 4 6 6 6 1 1 1 1 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 10 10 10 4 11 11 7 7 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 8 13 20 21 22 7 3 5 6 9 2 3 2 3 24 25 26 24 25 26 4 9 4 9 4 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 66.1286 -169.9616 -51.2944 176.1323 57.5283 -65.0574 -176.8558 -179.1975 0.935 179.9987 0.1744 -179.6231 0.5238 -0.6029 179.5441 -61.1372 179.4357 60.0023 119.8712 0.4441 -118.9893 -113.0375 66.7939 124.9411 -55.2275 3.2359 -176.9327 -179.1452 -58.9458 61.8595 -57.0361 63.1633 -176.0314 64.0323 -175.7684 -54.9631 174.6469 -64.3577 53.5706 -5.1656 115.8298 -126.2419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00108 0.00238 0.00274 0.00358 0.00668 0.00814 0.00919 0.01273 0.02043 0.02169 0.03894 0.04457 0.04514 0.05249 0.05311 0.05531 0.05992 0.06059 0.06070 0.07040 0.07305 0.07753 0.07847 0.10606 0.10954 0.12150 0.12186 0.12884 0.12961 0.13123 0.13912 0.14289 0.14472 0.14833 0.15591 0.16356 0.16510 0.16997 0.18009 0.18665 0.18972 0.20135 0.21519 0.22081 0.22535 0.27028 0.28767 0.30831 0.31465 0.32634 0.33422 0.33433 0.33481 0.33561 0.33669 0.33698 0.33764 0.33971 0.34073 0.34456 0.34495 0.34623 0.34917 0.35271 0.36789 0.44958 0.46002 0.50943 0.55216 0.75949 0.81257 Angle between quadratic step and forces= 77.85 degrees. 1 2 0.00037699 0.00000007 0.00000004 0.00000001 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 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 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 3.50365 3.45360 2.72092 2.60365 2.32268 2.42057 2.51954 2.75688 1.90886 2.85012 2.89154 2.06202 2.82847 2.06582 2.06381 2.06333 2.05598 2.06660 2.06401 2.06202 2.06213 2.06092 2.06310 2.05649 2.06319 1.74567 1.99777 1.92915 2.11483 2.05856 2.10967 1.91240 1.90969 1.86345 1.96533 1.89531 1.91483 1.99063 2.17802 2.11453 1.91157 1.95795 1.91983 1.88895 1.89128 1.89284 1.94226 1.91396 1.92238 1.90682 1.90345 1.87361 1.86187 1.92892 1.94039 1.90596 1.90371 1.92166 2.02843 2.05590 2.19886 1.93666 1.88666 1.93662 1.90177 1.89966 1.90188 1.15416 -2.96639 -0.89526 3.07409 1.00406 -1.13547 -3.08672 -3.12759 0.01632 3.14157 0.00304 -3.13501 0.00914 -0.01052 3.13364 -1.06704 3.13174 1.04724 2.09215 0.00775 -2.07675 -1.97288 1.16577 2.18063 -0.96390 0.05648 -3.08806 -3.12667 -1.02880 1.07965 -0.99547 1.10241 -3.07233 1.11757 -3.06774 -0.95929 3.04816 -1.12325 0.93498 -0.09016 2.02161 -2.20334 0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 -0.00006 -0.00005 0.00001 -0.00002 -0.00008 0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00000 0.00009 0.00000 -0.00006 0.00000 0.00000 -0.00004 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00007 -0.00006 0.00004 0.00003 0.00005 -0.00000 -0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00029 -0.00023 -0.00031 -0.00009 -0.00011 -0.00008 -0.00011 0.00010 0.00012 -0.00001 -0.00008 0.00024 0.00027 -0.00035 -0.00032 -0.00016 -0.00014 -0.00015 0.00044 0.00046 0.00045 -0.00017 -0.00010 -0.00023 -0.00017 -0.00019 -0.00013 -0.00026 -0.00024 -0.00026 -0.00014 -0.00013 -0.00014 -0.00016 -0.00015 -0.00016 -0.00028 -0.00032 -0.00030 -0.00035 -0.00039 -0.00037 -0.00001 0.00010 -0.00006 -0.00005 0.00001 -0.00002 -0.00008 0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00000 0.00009 0.00000 -0.00006 0.00000 0.00000 -0.00004 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00007 -0.00006 0.00004 0.00003 0.00005 -0.00000 -0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00029 -0.00023 -0.00031 -0.00009 -0.00011 -0.00008 -0.00011 0.00010 0.00012 -0.00001 -0.00008 0.00024 0.00027 -0.00035 -0.00032 -0.00016 -0.00014 -0.00015 0.00044 0.00046 0.00045 -0.00017 -0.00010 -0.00023 -0.00017 -0.00019 -0.00013 -0.00026 -0.00024 -0.00026 -0.00014 -0.00013 -0.00014 -0.00016 -0.00015 -0.00016 -0.00028 -0.00032 -0.00030 -0.00035 -0.00039 -0.00037 3.50364 3.45371 2.72086 2.60361 2.32269 2.42054 2.51946 2.75690 1.90886 2.85010 2.89158 2.06201 2.82848 2.06580 2.06379 2.06331 2.05596 2.06660 2.06398 2.06200 2.06210 2.06089 2.06308 2.05647 2.06317 1.74567 1.99776 1.92918 2.11480 2.05857 2.10967 1.91249 1.90970 1.86339 1.96533 1.89531 1.91480 1.99066 2.17799 2.11453 1.91157 1.95793 1.91985 1.88897 1.89126 1.89283 1.94227 1.91395 1.92240 1.90679 1.90344 1.87362 1.86188 1.92885 1.94033 1.90600 1.90374 1.92171 2.02842 2.05589 2.19887 1.93663 1.88666 1.93661 1.90178 1.89969 1.90189 1.15387 -2.96662 -0.89556 3.07400 1.00395 -1.13554 -3.08682 -3.12749 0.01644 3.14156 0.00297 -3.13478 0.00941 -0.01087 3.13332 -1.06720 3.13160 1.04709 2.09259 0.00821 -2.07630 -1.97304 1.16567 2.18040 -0.96407 0.05629 -3.08818 -3.12693 -1.02904 1.07940 -0.99561 1.10228 -3.07247 1.11741 -3.06789 -0.95945 3.04788 -1.12358 0.93469 -0.09051 2.02122 -2.20370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.001122 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.163587e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 12 12 12 6 10 4 11 11 7 11 12 23 7 8 13 9 14 15 16 17 18 19 20 21 22 24 25 26 1.8541 1.8276 1.4398 1.3778 1.2291 1.2809 1.3333 1.4589 1.0101 1.5082 1.5301 1.0912 1.4968 1.0932 1.0921 1.0919 1.088 1.0936 1.0922 1.0912 1.0912 1.0906 1.0917 1.0882 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 2 11 11 12 1 1 1 7 7 8 4 4 6 6 6 6 14 14 15 7 7 7 17 17 18 1 1 1 20 20 21 2 2 3 5 5 5 24 24 25 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 10 11 7 12 23 23 7 8 13 8 13 13 6 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 5 5 24 25 26 25 26 26 100.0197 114.464 110.5321 121.1706 117.9465 120.8754 109.5726 109.4173 106.7679 112.6054 108.5932 109.7119 114.0548 124.7916 121.1534 109.5247 112.1823 109.9979 108.2289 108.3622 108.4518 111.2836 109.6617 110.144 109.2528 109.0594 107.3499 106.6775 110.5192 111.1761 109.2034 109.0746 110.1032 116.2203 117.7941 125.9855 110.9626 108.0978 110.9602 108.9635 108.8424 108.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 6 11 4 4 2 2 12 12 23 23 11 11 11 23 23 23 1 1 8 8 13 13 1 1 1 7 7 7 13 13 13 4 4 4 6 6 1 1 1 1 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 6 6 10 10 10 4 11 11 7 7 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 8 13 20 21 22 7 3 5 6 9 2 3 2 3 24 25 26 24 25 26 4 9 4 9 4 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 66.1286 -169.9616 -51.2944 176.1323 57.5283 -65.0574 -176.8558 -179.1975 0.935 179.9987 0.1744 -179.6231 0.5238 -0.6029 179.5441 -61.1372 179.4357 60.0023 119.8712 0.4441 -118.9893 -113.0375 66.7939 124.9411 -55.2275 3.2359 -176.9327 -179.1452 -58.9458 61.8595 -57.0361 63.1633 -176.0314 64.0323 -175.7684 -54.9631 174.6469 -64.3577 53.5706 -5.1656 115.8298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 368 A 356 A 356 558 368 51 51 826.6437503218 26 26 26 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 -0.0219445893 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.734481 0.000000 6.828677 2.214821 0.000000 3.612372 1.439849 3.487003 0.000000 5.887266 2.321447 2.283448 2.599159 0.000000 1.854052 3.632116 5.800586 2.343153 4.782205 0.000000 2.754228 2.237771 4.450461 1.280909 3.872553 1.508219 0.000000 2.768590 4.621896 6.786460 3.480314 5.916107 1.530135 2.527879 0.000000 3.370490 2.642645 4.679284 2.463518 4.802192 2.617387 1.496762 3.132595 0.000000 1.827567 4.483210 6.240809 3.488418 5.109198 2.820743 3.218107 4.197909 4.069291 0.000000 5.802260 1.377793 1.229107 2.369507 1.333283 4.711731 3.473591 5.766748 4.018982 5.223068 0.000000 7.227613 3.680214 2.822026 4.052363 1.458877 6.172563 5.328773 7.297014 6.238020 6.274870 2.432999 0.000000 2.407381 3.816134 5.822053 2.382911 4.405142 1.091176 2.124821 2.158308 3.503619 2.857131 4.638981 5.686042 0.000000 3.745858 4.495796 6.532533 3.460827 5.691247 2.157417 2.750599 1.093182 3.378792 4.970007 5.549422 7.019144 2.512669 0.000000 2.967086 4.927587 7.104576 3.996860 6.546358 2.189955 2.837518 1.092122 2.890637 4.590401 6.196552 7.973516 3.080325 1.770511 0.000000 2.961073 5.573062 7.722171 4.320407 6.638820 2.162454 3.465308 1.091868 4.163845 4.445755 6.644592 7.963292 2.461272 1.771794 1.771933 0.000000 3.072295 3.714077 5.761577 3.337008 5.804241 2.688221 2.146204 2.870292 1.087979 4.174597 5.088472 7.253154 3.738865 3.345365 2.301427 3.804613 0.000000 4.355026 2.686149 4.503110 2.822523 4.906896 3.298584 2.130200 3.497745 1.093600 5.083568 3.997085 6.291595 4.095522 3.422528 3.225947 4.585016 1.778850 0.000000 3.748346 2.553375 4.321900 2.767058 4.746639 3.364749 2.135238 4.126625 1.092225 4.067484 3.829683 6.117121 4.165478 4.434764 3.883724 5.109667 1.775595 1.761052 0.000000 2.382283 5.441836 7.097811 4.544601 6.039375 3.781808 4.222772 5.039190 4.891953 1.091176 6.146896 7.124899 3.861186 5.902500 5.325455 5.173689 4.864684 5.952756 4.775978 0.000000 2.434930 4.651182 6.304086 3.517075 4.810640 2.964568 3.522417 4.345176 4.661224 1.091234 5.197785 5.862492 2.583431 4.995326 4.963236 4.469371 4.877195 5.577132 4.772745 1.778981 0.000000 2.443228 3.711169 5.332526 2.994418 4.450061 3.045346 2.896151 4.512049 3.606788 1.090589 4.409226 5.624644 3.187035 5.161478 4.828923 4.986516 3.921693 4.593963 3.374918 1.777033 1.788372 0.000000 5.176176 2.470827 3.155228 2.145938 1.010125 4.047678 3.396999 5.209884 4.569073 4.438470 2.015025 2.158970 3.528170 5.036541 5.940764 5.835212 5.476404 4.797693 4.667533 5.410167 4.017216 3.949204 0.000000 7.599201 4.057134 2.864931 4.595231 2.111838 6.749908 5.828574 7.978840 6.615643 6.470462 2.768984 1.091748 6.334638 7.798948 8.588552 8.670280 7.634672 6.736968 6.317499 7.212096 6.139310 5.718938 2.877159 0.000000 7.342253 4.393525 3.870634 4.444286 2.073392 6.317123 5.710847 7.443799 6.801173 6.320440 3.304039 1.088246 5.662543 7.179524 8.228887 7.981849 7.755917 6.932362 6.770182 7.143955 5.735163 5.821473 2.321357 1.774365 0.000000 7.976020 4.049005 2.856578 4.582029 2.111844 6.753742 5.836432 7.729700 6.643826 7.180327 2.761715 1.091794 6.305800 7.313079 8.383177 8.438724 7.690498 6.519639 6.575526 8.078223 6.793812 6.521133 2.873046 1.775909 1.774471 0.000000 C7H14N2O2S 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0286,.8086,-.368;-1.3941,-.879,-.454;-3.5634,-.8924,-.9004;-.3623,-.2331,.315;-2.7835,.6794,.5609;1.9263,-.1133,.8035;.7838,-.7344,.0394;2.7519,-1.1481,1.5711;1.0197,-1.8351,-.947;1.8916,2.1393,-.8938;-2.655,-.3548,-.2707;-4.0855,1.2864,.8155;1.5202,.6229,1.4991;2.1007,-1.7032,2.2514;3.239,-1.8633,.9049;3.521,-.6476,2.1628;2.0826,-2.0268,-1.0782;.5282,-2.7493,-.6027;.5824,-1.5743,-1.9133;2.4637,2.8002,-1.5469;1.5396,2.7053,-.0297;1.0436,1.7365,-1.4488;-1.9528,1.0218,1.0225;-4.5147,1.6899,-.1037;-3.9468,2.098,1.5271;-4.7799,.558,1.2389; 1.4010828 0.3744990 0.3439864 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= 356 RedAO= T EigKep= 1.23D-05 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 367 367 367 367 367 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -933.514723517525 -933.514723518 1 9.306794383807e+02 -3.849540183386e+03 1.158714160512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246448851 LenY= 4246312986 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8043 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2046820089. 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= 63546 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.92D-14 1.23D-09 XBig12= 1.31D+02 6.00D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.92D-14 1.23D-09 XBig12= 2.09D+01 1.02D+00. 78 vectors produced by pass 2 Test12= 1.92D-14 1.23D-09 XBig12= 2.19D-01 5.25D-02. 78 vectors produced by pass 3 Test12= 1.92D-14 1.23D-09 XBig12= 5.40D-04 2.00D-03. 78 vectors produced by pass 4 Test12= 1.92D-14 1.23D-09 XBig12= 1.13D-06 8.79D-05. 63 vectors produced by pass 5 Test12= 1.92D-14 1.23D-09 XBig12= 1.36D-09 3.22D-06. 22 vectors produced by pass 6 Test12= 1.92D-14 1.23D-09 XBig12= 1.56D-12 1.21D-07. 3 vectors produced by pass 7 Test12= 1.92D-14 1.23D-09 XBig12= 1.69D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 478 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.257 -1.951 172.791 4.390 6.287 157.212 215.463 0.056 174.947 3.103 7.451 162.772 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13775.100S 2023-10-13T20:30:02.000 -88.84408 -19.19804 -19.11136 -14.37625 -14.34869 -10.33243 -10.23760 -10.21650 -10.19929 -10.18641 -10.17133 -10.16685 -7.93006 -5.89397 -5.89046 -5.88370 -1.13455 -1.04579 -0.94065 -0.90960 -0.81378 -0.75141 -0.72988 -0.71514 -0.66203 -0.63274 -0.59568 -0.56613 -0.52971 -0.51192 -0.49272 -0.46599 -0.45798 -0.45471 -0.43706 -0.42675 -0.42457 -0.42071 -0.41434 -0.39891 -0.39518 -0.38422 -0.37006 -0.36434 -0.35180 -0.32355 -0.30835 -0.30449 -0.28182 -0.27551 -0.23297 -0.03002 0.00113 0.00865 0.01705 0.02150 0.03062 0.03248 0.04106 0.04331 0.04519 0.04892 0.05315 0.05764 0.06495 0.07031 0.07434 0.07954 0.08484 0.08757 0.09194 0.09630 0.09705 0.10441 0.11105 0.11502 0.11789 0.12165 0.12522 0.13636 0.14039 0.14551 0.15084 0.15530 0.16201 0.16627 0.17444 0.17745 0.18036 0.18310 0.19169 0.19612 0.20330 0.21169 0.21673 0.22142 0.22392 0.22754 0.23089 0.23611 0.23970 0.24626 0.25195 0.25291 0.26449 0.26832 0.27694 0.28417 0.28705 0.29102 0.29626 0.30099 0.30622 0.31218 0.32463 0.32522 0.33318 0.33582 0.33733 0.35208 0.35890 0.37530 0.39242 0.39904 0.40334 0.42412 0.42782 0.43170 0.44261 0.44933 0.45604 0.47520 0.48755 0.48846 0.50182 0.50990 0.52506 0.54146 0.55700 0.56082 0.56502 0.58765 0.59964 0.60451 0.61553 0.62897 0.63587 0.64094 0.65211 0.66290 0.67009 0.67583 0.68334 0.69125 0.70561 0.70821 0.71483 0.72313 0.73295 0.75458 0.76801 0.78293 0.79051 0.79415 0.82001 0.82451 0.83566 0.84896 0.85791 0.87797 0.89280 0.90089 0.91755 0.92559 0.94425 0.96431 0.97583 0.99431 1.02582 1.03871 1.04534 1.05765 1.07337 1.09549 1.10927 1.11320 1.12664 1.15599 1.16628 1.16841 1.18022 1.21059 1.22009 1.24811 1.26472 1.30011 1.31344 1.32601 1.33565 1.38243 1.39307 1.40426 1.43452 1.45468 1.45696 1.47111 1.48287 1.48813 1.50512 1.54729 1.55323 1.55565 1.56077 1.57511 1.58535 1.59228 1.59643 1.60493 1.61275 1.62800 1.64962 1.65566 1.67043 1.69154 1.69508 1.71596 1.72449 1.73576 1.75666 1.76072 1.77694 1.78858 1.81382 1.81892 1.83003 1.84696 1.85238 1.87778 1.88997 1.91137 1.93889 1.94093 1.98456 1.99364 2.02983 2.03739 2.05631 2.06367 2.06956 2.07984 2.12808 2.12975 2.14379 2.17547 2.22149 2.22980 2.23643 2.27502 2.29316 2.30253 2.32592 2.39736 2.43362 2.44017 2.45560 2.46442 2.48994 2.49415 2.49919 2.51156 2.51578 2.51972 2.52799 2.55160 2.55259 2.57087 2.57738 2.59792 2.60090 2.60535 2.61559 2.64033 2.64727 2.67381 2.69793 2.72267 2.73802 2.73966 2.75518 2.82373 2.83451 2.87049 2.87917 2.88250 2.89651 2.92435 2.95245 2.98178 2.99586 3.00947 3.01403 3.02741 3.09862 3.13145 3.14669 3.20233 3.21667 3.30313 3.33706 3.35408 3.39038 3.44527 3.48732 3.61429 3.63536 3.73838 3.74845 3.75565 3.78493 3.79643 3.81817 3.83039 3.86031 3.87200 3.90632 3.95558 3.98553 4.13634 4.15064 4.24811 4.38675 4.70664 4.83529 4.90481 4.98030 5.03531 5.18303 5.41816 5.65942 5.89046 7.96556 17.36507 17.46276 17.48879 23.79852 23.84503 23.88110 23.92330 23.93520 23.95988 23.99294 35.54503 35.60934 49.88544 50.01800 189.14314 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 S O O N N C C C C C C C H H H H H H H H H H H H H H 0.062555 -0.039840 -0.548269 -0.224403 -0.385850 0.166946 0.070905 -0.654887 -0.732382 -0.735727 0.423969 -0.271328 0.222785 0.176449 0.176332 0.176441 0.195755 0.202965 0.201948 0.203646 0.203505 0.205879 0.366735 0.180559 0.176743 0.178570 -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 O N N C C C C C C C 0.062555 -0.039840 -0.548269 -0.224403 -0.019116 0.389732 0.070905 -0.125665 -0.131714 -0.122698 0.423969 0.264545 0.00000 1.46422458e+00 1.37072289e+00 1.57269471e+00 2.18257393e+02 -1.95115512e+00 1.72790612e+02 4.38955688e+00 6.28685408e+00 1.57212056e+02 -5.4868 0.0009 0.0022 0.0027 2.9781 13.5567 21.2240 52.7917 57.1110 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0304 52.7626 57.0871 81.9329 100.3180 111.2928 125.1639 154.1712 170.2554 188.3894 228.1612 231.4284 239.3404 269.4453 292.3125 329.8916 363.5185 419.6760 490.3253 551.8547 573.0580 590.8237 680.5559 701.2014 722.1790 760.7573 824.1036 875.2742 937.5074 977.5991 983.0527 985.7889 1027.2106 1051.8804 1088.2685 1103.0778 1111.7397 1158.4839 1191.5761 1221.7334 1256.0860 1294.0220 1339.4651 1358.8206 1392.8052 1413.2908 1451.2117 1451.8268 1458.3786 1463.3283 1470.9424 1474.4281 1481.4206 1490.2821 1493.2125 1520.5790 1680.8006 1801.4034 3037.0571 3039.2876 3046.2400 3048.2769 3080.0393 3103.7112 3105.5258 3107.9235 3114.5731 3125.9259 3131.5193 3149.3278 3155.0276 3600.5903 4.0047 4.8322 2.9433 2.7997 2.4337 2.0605 1.5845 2.4078 1.0835 1.7482 3.1210 1.7314 1.8040 3.7978 2.6866 4.6136 7.5044 5.1101 1.1054 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0.0164308 0.1190884 0.0681138 0.0681422 0.0657268 0.0239275 -0.0214511 -0.0190454 0.0792912 -0.0426589 0.0666442 0.0848845 -0.0632301 -0.0663168 -0.0477216 0.0622544 -0.0380724 -0.0385345 0.0153393 -0.028974 0.0560044 0.007244 0.0382649 0.0295266 0.0084632 -0.1133689 0.0562287 -0.103973 0.032058 0.0474828 -0.1459052 -0.0089052 -0.102765 -0.0412091 0.03936 0.0360868 0.0721873 -0.0295373 -0.068662 -0.0494531 -0.1361772 -0.0020594 -0.0050675 0.0015535 -0.1143752 0.0088618 0.0690227 0.4338401 -0.044604 0.0286574 0.010675 0.3248058 0.0427318 0.0016332 0.0485084 0.3657938 -0.0255673 -0.1063865 0.0073542 -0.073037 0.0543859 -0.02424 -0.0936179 -0.0878788 -0.0901827 0.0370772 0.0339245 -0.0402464 -0.0210514 -0.0229293 0.1111077 -0.0014124 0.1202484 0.0448688 -0.0778822 -0.0273552 0.1010246 0.0877137 -0.035417 -0.0829649 0.0878673 -0.0477 0.0525953 218.3695513|2.2899317|173.6079954|3.1519096|-5.2027528|156.2825132 -0.000006694 -0.000006046 -0.000010406 0.000011572 0.000014853 -0.000005601 -0.000000579 -0.000002810 -0.000003144 -0.000002802 -0.000018749 0.000006410 -0.000014753 -0.000031104 0.000028250 0.000010065 -0.000002454 0.000014199 0.000009144 0.000019248 -0.000014551 -0.000006457 -0.000003952 -0.000015026 0.000000764 -0.000005834 -0.000000724 0.000015622 0.000020598 0.000016414 -0.000008451 0.000023700 -0.000019203 0.000014065 0.000004262 0.000002763 -0.000005900 0.000000907 0.000005499 -0.000004158 0.000007649 -0.000002444 0.000002722 0.000008313 -0.000010278 0.000003902 -0.000000941 0.000000674 0.000010236 -0.000002104 -0.000003336 -0.000003857 0.000000279 -0.000005045 -0.000003043 -0.000006146 -0.000008865 0.000003707 -0.000008382 0.000001916 -0.000006131 -0.000009138 0.000008857 -0.000008139 -0.000005070 0.000000047 0.000000552 0.000001146 0.000000352 -0.000005689 -0.000002848 -0.000001364 0.000001027 -0.000002248 0.000009349 -0.000006724 0.000006870 0.000005258 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0873,.7355,.4211;1.3613,-.8798,.2937;3.5407,-.8858,.6877;.3013,-.2027,-.4072;2.7017,.7643,-.6493;-2,-.0899,-.8334;-.8299,-.74,-.1383;-2.8281,-1.0863,-1.6475;-1.025,-1.9062,.7793;-1.9582,2.0481,1.0061;2.6092,-.3238,.1157;3.9877,1.4082,-.8939;-1.6222,.6966,-1.4887;-2.1854,-1.585,-2.3777;-3.288,-1.8513,-1.0183;-3.619,-.5614,-2.1872;-2.0813,-2.1238,.9224;-.5281,-2.7878,.3647;-.5684,-1.7014,1.7502;-2.5243,2.6555,1.7141;-1.636,2.6748,.1729;-1.091,1.6244,1.5137;1.8549,1.1219,-1.068;4.433,1.7583,.0394;3.8194,2.2619,-1.5475;4.6827,.7206,-1.38; Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C7H14N2O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0873,.7355,.4211;1.3613,-.8798,.2937;3.5407,-.8858,.6877;.3013,-.2027,-.4072;2.7017,.7643,-.6493;-2,-.0899,-.8334;-.8299,-.74,-.1383;-2.8281,-1.0863,-1.6475;-1.025,-1.9062,.7793;-1.9582,2.0481,1.0061;2.6092,-.3238,.1157;3.9877,1.4082,-.8939;-1.6222,.6966,-1.4887;-2.1854,-1.585,-2.3777;-3.288,-1.8513,-1.0183;-3.619,-.5614,-2.1872;-2.0813,-2.1238,.9224;-.5281,-2.7878,.3647;-.5684,-1.7014,1.7502;-2.5243,2.6555,1.7141;-1.636,2.6748,.1729;-1.091,1.6244,1.5137;1.8549,1.1219,-1.068;4.433,1.7583,.0394;3.8194,2.2619,-1.5475;4.6827,.7206,-1.38; oldchk=/home/valentin/Almacen/Insecticides/G1/Butocarboxim/gaussian/water/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Butocarboxim/ CONF4 water 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 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 368 A 356 A 356 558 368 51 51 826.6437503218 26 26 26 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 -0.0219445893 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.734481 0.000000 6.828677 2.214821 0.000000 3.612372 1.439849 3.487003 0.000000 5.887266 2.321447 2.283448 2.599159 0.000000 1.854052 3.632116 5.800586 2.343153 4.782205 0.000000 2.754228 2.237771 4.450461 1.280909 3.872553 1.508219 0.000000 2.768590 4.621896 6.786460 3.480314 5.916107 1.530135 2.527879 0.000000 3.370490 2.642645 4.679284 2.463518 4.802192 2.617387 1.496762 3.132595 0.000000 1.827567 4.483210 6.240809 3.488418 5.109198 2.820743 3.218107 4.197909 4.069291 0.000000 5.802260 1.377793 1.229107 2.369507 1.333283 4.711731 3.473591 5.766748 4.018982 5.223068 0.000000 7.227613 3.680214 2.822026 4.052363 1.458877 6.172563 5.328773 7.297014 6.238020 6.274870 2.432999 0.000000 2.407381 3.816134 5.822053 2.382911 4.405142 1.091176 2.124821 2.158308 3.503619 2.857131 4.638981 5.686042 0.000000 3.745858 4.495796 6.532533 3.460827 5.691247 2.157417 2.750599 1.093182 3.378792 4.970007 5.549422 7.019144 2.512669 0.000000 2.967086 4.927587 7.104576 3.996860 6.546358 2.189955 2.837518 1.092122 2.890637 4.590401 6.196552 7.973516 3.080325 1.770511 0.000000 2.961073 5.573062 7.722171 4.320407 6.638820 2.162454 3.465308 1.091868 4.163845 4.445755 6.644592 7.963292 2.461272 1.771794 1.771933 0.000000 3.072295 3.714077 5.761577 3.337008 5.804241 2.688221 2.146204 2.870292 1.087979 4.174597 5.088472 7.253154 3.738865 3.345365 2.301427 3.804613 0.000000 4.355026 2.686149 4.503110 2.822523 4.906896 3.298584 2.130200 3.497745 1.093600 5.083568 3.997085 6.291595 4.095522 3.422528 3.225947 4.585016 1.778850 0.000000 3.748346 2.553375 4.321900 2.767058 4.746639 3.364749 2.135238 4.126625 1.092225 4.067484 3.829683 6.117121 4.165478 4.434764 3.883724 5.109667 1.775595 1.761052 0.000000 2.382283 5.441836 7.097811 4.544601 6.039375 3.781808 4.222772 5.039190 4.891953 1.091176 6.146896 7.124899 3.861186 5.902500 5.325455 5.173689 4.864684 5.952756 4.775978 0.000000 2.434930 4.651182 6.304086 3.517075 4.810640 2.964568 3.522417 4.345176 4.661224 1.091234 5.197785 5.862492 2.583431 4.995326 4.963236 4.469371 4.877195 5.577132 4.772745 1.778981 0.000000 2.443228 3.711169 5.332526 2.994418 4.450061 3.045346 2.896151 4.512049 3.606788 1.090589 4.409226 5.624644 3.187035 5.161478 4.828923 4.986516 3.921693 4.593963 3.374918 1.777033 1.788372 0.000000 5.176176 2.470827 3.155228 2.145938 1.010125 4.047678 3.396999 5.209884 4.569073 4.438470 2.015025 2.158970 3.528170 5.036541 5.940764 5.835212 5.476404 4.797693 4.667533 5.410167 4.017216 3.949204 0.000000 7.599201 4.057134 2.864931 4.595231 2.111838 6.749908 5.828574 7.978840 6.615643 6.470462 2.768984 1.091748 6.334638 7.798948 8.588552 8.670280 7.634672 6.736968 6.317499 7.212096 6.139310 5.718938 2.877159 0.000000 7.342253 4.393525 3.870634 4.444286 2.073392 6.317123 5.710847 7.443799 6.801173 6.320440 3.304039 1.088246 5.662543 7.179524 8.228887 7.981849 7.755917 6.932362 6.770182 7.143955 5.735163 5.821473 2.321357 1.774365 0.000000 7.976020 4.049005 2.856578 4.582029 2.111844 6.753742 5.836432 7.729700 6.643826 7.180327 2.761715 1.091794 6.305800 7.313079 8.383177 8.438724 7.690498 6.519639 6.575526 8.078223 6.793812 6.521133 2.873046 1.775909 1.774471 0.000000 C7H14N2O2S 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0286,.8086,-.368;-1.3941,-.879,-.454;-3.5634,-.8924,-.9004;-.3623,-.2331,.315;-2.7835,.6794,.5609;1.9263,-.1133,.8035;.7838,-.7344,.0394;2.7519,-1.1481,1.5711;1.0197,-1.8351,-.947;1.8916,2.1393,-.8938;-2.655,-.3548,-.2707;-4.0855,1.2864,.8155;1.5202,.6229,1.4991;2.1007,-1.7032,2.2514;3.239,-1.8633,.9049;3.521,-.6476,2.1628;2.0826,-2.0268,-1.0782;.5282,-2.7493,-.6027;.5824,-1.5743,-1.9133;2.4637,2.8002,-1.5469;1.5396,2.7053,-.0297;1.0436,1.7365,-1.4488;-1.9528,1.0218,1.0225;-4.5147,1.6899,-.1037;-3.9468,2.098,1.5271;-4.7799,.558,1.2389; 1.4010828 0.3744990 0.3439864 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= 356 RedAO= T EigKep= 1.23D-05 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 367 367 367 367 367 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -933.514723517506 -933.514723518 1 9.306794387893e+02 -3.849540182005e+03 1.158714158722e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246448851 LenY= 4246312986 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. PT271.300S 2023-10-13T20:30:15.000 -88.84408 -19.19804 -19.11136 -14.37626 -14.34869 -10.33243 -10.23760 -10.21650 -10.19929 -10.18641 -10.17133 -10.16685 -7.93006 -5.89397 -5.89046 -5.88370 -1.13455 -1.04579 -0.94065 -0.90960 -0.81378 -0.75141 -0.72988 -0.71514 -0.66203 -0.63274 -0.59568 -0.56613 -0.52971 -0.51192 -0.49272 -0.46599 -0.45798 -0.45471 -0.43706 -0.42675 -0.42457 -0.42071 -0.41434 -0.39891 -0.39518 -0.38422 -0.37006 -0.36434 -0.35180 -0.32355 -0.30835 -0.30449 -0.28182 -0.27551 -0.23297 -0.03002 0.00113 0.00865 0.01705 0.02150 0.03062 0.03248 0.04106 0.04331 0.04519 0.04892 0.05315 0.05764 0.06495 0.07031 0.07434 0.07954 0.08484 0.08757 0.09194 0.09630 0.09705 0.10441 0.11105 0.11502 0.11789 0.12165 0.12522 0.13636 0.14039 0.14551 0.15084 0.15530 0.16201 0.16627 0.17444 0.17745 0.18036 0.18310 0.19169 0.19612 0.20330 0.21169 0.21673 0.22142 0.22392 0.22754 0.23089 0.23611 0.23970 0.24626 0.25195 0.25291 0.26449 0.26832 0.27694 0.28417 0.28705 0.29102 0.29626 0.30099 0.30622 0.31218 0.32463 0.32522 0.33318 0.33582 0.33733 0.35208 0.35890 0.37530 0.39242 0.39904 0.40334 0.42412 0.42782 0.43170 0.44261 0.44933 0.45604 0.47520 0.48755 0.48846 0.50182 0.50990 0.52506 0.54146 0.55700 0.56082 0.56502 0.58765 0.59964 0.60451 0.61553 0.62897 0.63587 0.64094 0.65211 0.66290 0.67009 0.67583 0.68334 0.69125 0.70561 0.70821 0.71483 0.72313 0.73295 0.75458 0.76801 0.78293 0.79051 0.79415 0.82001 0.82451 0.83566 0.84896 0.85791 0.87797 0.89280 0.90089 0.91755 0.92559 0.94425 0.96431 0.97583 0.99431 1.02582 1.03871 1.04534 1.05765 1.07337 1.09549 1.10927 1.11320 1.12664 1.15599 1.16628 1.16841 1.18022 1.21059 1.22009 1.24811 1.26472 1.30011 1.31344 1.32601 1.33565 1.38243 1.39307 1.40426 1.43452 1.45468 1.45696 1.47111 1.48287 1.48813 1.50512 1.54729 1.55323 1.55565 1.56077 1.57511 1.58535 1.59228 1.59643 1.60493 1.61275 1.62800 1.64962 1.65566 1.67043 1.69154 1.69508 1.71596 1.72449 1.73576 1.75666 1.76072 1.77694 1.78858 1.81382 1.81892 1.83003 1.84696 1.85238 1.87778 1.88997 1.91137 1.93889 1.94093 1.98456 1.99364 2.02983 2.03739 2.05631 2.06367 2.06956 2.07984 2.12808 2.12975 2.14379 2.17547 2.22149 2.22980 2.23643 2.27502 2.29316 2.30253 2.32592 2.39736 2.43362 2.44017 2.45560 2.46442 2.48994 2.49415 2.49919 2.51156 2.51578 2.51972 2.52799 2.55160 2.55259 2.57087 2.57738 2.59792 2.60090 2.60535 2.61559 2.64033 2.64727 2.67381 2.69793 2.72267 2.73802 2.73966 2.75518 2.82373 2.83451 2.87049 2.87917 2.88250 2.89651 2.92435 2.95245 2.98178 2.99586 3.00947 3.01403 3.02741 3.09862 3.13145 3.14669 3.20233 3.21667 3.30313 3.33706 3.35408 3.39038 3.44527 3.48732 3.61429 3.63536 3.73838 3.74845 3.75565 3.78493 3.79643 3.81817 3.83039 3.86031 3.87200 3.90632 3.95558 3.98553 4.13634 4.15064 4.24811 4.38675 4.70664 4.83529 4.90481 4.98030 5.03531 5.18303 5.41816 5.65942 5.89046 7.96556 17.36507 17.46276 17.48879 23.79852 23.84503 23.88110 23.92330 23.93520 23.95988 23.99294 35.54503 35.60934 49.88544 50.01800 189.14314 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 S O O N N C C C C C C C H H H H H H H H H H H H H H 0.062555 -0.039840 -0.548269 -0.224405 -0.385850 0.166946 0.070906 -0.654887 -0.732382 -0.735727 0.423969 -0.271328 0.222785 0.176449 0.176332 0.176441 0.195755 0.202965 0.201948 0.203646 0.203505 0.205879 0.366735 0.180559 0.176743 0.178570 -0.00000 3.7217 3.4840 3.9974 6.4783 -98.6963 -74.4269 -79.5475 -17.8078 -10.9247 -2.4591 -14.4727 9.7966 4.6761 -17.8078 -10.9247 -2.4591 -5.8261 8.4067 5.1744 6.1722 42.9422 54.1345 3.3359 7.3705 1.6936 -2.0771 -3569.9574 -733.1160 -433.2196 -249.1641 -161.2883 -14.8981 -2.1198 -5.6226 0.9228 -658.6016 -627.8702 -187.6191 -33.9125 -40.3102 -14.2830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 VALENTIN 2023-10-13T00:00:00.000 0 Wavefunction Butocarboxim/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-933.5147235 RMSD=3.509e-09 Dipole=-1.5227285,1.4452107,-1.4452911 Quadrupole=-11.5464219,7.4860526,4.0603693,13.4748176,-6.9229796,1.6245063 PG=C01 [X(C7H14N2O2S1)] 0 -3.0873207173 0.7354877111 0.4211169766 0 1.3612621294 -0.8798097442 0.2937125617 0 3.5407474268 -0.8857681455 0.6877200559 0 0.301329787 -0.2027091608 -0.4071756153 0 2.7017434104 0.7642526491 -0.6493065979 0 -1.9999604594 -0.0898881472 -0.833439299 0 -0.8299464556 -0.7399911506 -0.1383446279 0 -2.828133074 -1.0862648938 -1.6474891978 0 -1.0249906702 -1.9062302382 0.7793372205 0 -1.9582271023 2.0481081756 1.0060765053 0 2.6092477032 -0.323784395 0.1157181109 0 3.987738012 1.4082230533 -0.8939355156 0 -1.6221638558 0.696628277 -1.4886701068 0 -2.1853773276 -1.5850391609 -2.3776514561 0 -3.2880421721 -1.8513052664 -1.0182616588 0 -3.6189685793 -0.5614186973 -2.1872043351 0 -2.0813423102 -2.1238338888 0.9224004759 0 -0.5281440539 -2.7878181488 0.3647199136 0 -0.5683567102 -1.701428324 1.7501599733 0 -2.5243007285 2.6555136342 1.7140906623 0 -1.6360053387 2.674804152 0.1728793489 0 -1.0909574938 1.6243879378 1.5137080937 0 1.8549323482 1.1219108386 -1.0680470812 0 4.4330452585 1.7583312441 0.0393589786 0 3.8194254798 2.2618859662 -1.5475477459 0 4.6826546784 0.720612754 -1.3800385352 Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C7H14N2O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0873,.7355,.4211;1.3613,-.8798,.2937;3.5407,-.8858,.6877;.3013,-.2027,-.4072;2.7017,.7643,-.6493;-2,-.0899,-.8334;-.8299,-.74,-.1383;-2.8281,-1.0863,-1.6475;-1.025,-1.9062,.7793;-1.9582,2.0481,1.0061;2.6092,-.3238,.1157;3.9877,1.4082,-.8939;-1.6222,.6966,-1.4887;-2.1854,-1.585,-2.3777;-3.288,-1.8513,-1.0183;-3.619,-.5614,-2.1872;-2.0813,-2.1238,.9224;-.5281,-2.7878,.3647;-.5684,-1.7014,1.7502;-2.5243,2.6555,1.7141;-1.636,2.6748,.1729;-1.091,1.6244,1.5137;1.8549,1.1219,-1.068;4.433,1.7583,.0394;3.8194,2.2619,-1.5475;4.6827,.7206,-1.38; oldchk=/home/valentin/Almacen/Insecticides/G1/Butocarboxim/gaussian/water/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Butocarboxim/ CONF4 water 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 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 368 A 356 A 356 558 368 51 51 826.6437503218 26 26 26 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 -0.0219445893 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.734481 0.000000 6.828677 2.214821 0.000000 3.612372 1.439849 3.487003 0.000000 5.887266 2.321447 2.283448 2.599159 0.000000 1.854052 3.632116 5.800586 2.343153 4.782205 0.000000 2.754228 2.237771 4.450461 1.280909 3.872553 1.508219 0.000000 2.768590 4.621896 6.786460 3.480314 5.916107 1.530135 2.527879 0.000000 3.370490 2.642645 4.679284 2.463518 4.802192 2.617387 1.496762 3.132595 0.000000 1.827567 4.483210 6.240809 3.488418 5.109198 2.820743 3.218107 4.197909 4.069291 0.000000 5.802260 1.377793 1.229107 2.369507 1.333283 4.711731 3.473591 5.766748 4.018982 5.223068 0.000000 7.227613 3.680214 2.822026 4.052363 1.458877 6.172563 5.328773 7.297014 6.238020 6.274870 2.432999 0.000000 2.407381 3.816134 5.822053 2.382911 4.405142 1.091176 2.124821 2.158308 3.503619 2.857131 4.638981 5.686042 0.000000 3.745858 4.495796 6.532533 3.460827 5.691247 2.157417 2.750599 1.093182 3.378792 4.970007 5.549422 7.019144 2.512669 0.000000 2.967086 4.927587 7.104576 3.996860 6.546358 2.189955 2.837518 1.092122 2.890637 4.590401 6.196552 7.973516 3.080325 1.770511 0.000000 2.961073 5.573062 7.722171 4.320407 6.638820 2.162454 3.465308 1.091868 4.163845 4.445755 6.644592 7.963292 2.461272 1.771794 1.771933 0.000000 3.072295 3.714077 5.761577 3.337008 5.804241 2.688221 2.146204 2.870292 1.087979 4.174597 5.088472 7.253154 3.738865 3.345365 2.301427 3.804613 0.000000 4.355026 2.686149 4.503110 2.822523 4.906896 3.298584 2.130200 3.497745 1.093600 5.083568 3.997085 6.291595 4.095522 3.422528 3.225947 4.585016 1.778850 0.000000 3.748346 2.553375 4.321900 2.767058 4.746639 3.364749 2.135238 4.126625 1.092225 4.067484 3.829683 6.117121 4.165478 4.434764 3.883724 5.109667 1.775595 1.761052 0.000000 2.382283 5.441836 7.097811 4.544601 6.039375 3.781808 4.222772 5.039190 4.891953 1.091176 6.146896 7.124899 3.861186 5.902500 5.325455 5.173689 4.864684 5.952756 4.775978 0.000000 2.434930 4.651182 6.304086 3.517075 4.810640 2.964568 3.522417 4.345176 4.661224 1.091234 5.197785 5.862492 2.583431 4.995326 4.963236 4.469371 4.877195 5.577132 4.772745 1.778981 0.000000 2.443228 3.711169 5.332526 2.994418 4.450061 3.045346 2.896151 4.512049 3.606788 1.090589 4.409226 5.624644 3.187035 5.161478 4.828923 4.986516 3.921693 4.593963 3.374918 1.777033 1.788372 0.000000 5.176176 2.470827 3.155228 2.145938 1.010125 4.047678 3.396999 5.209884 4.569073 4.438470 2.015025 2.158970 3.528170 5.036541 5.940764 5.835212 5.476404 4.797693 4.667533 5.410167 4.017216 3.949204 0.000000 7.599201 4.057134 2.864931 4.595231 2.111838 6.749908 5.828574 7.978840 6.615643 6.470462 2.768984 1.091748 6.334638 7.798948 8.588552 8.670280 7.634672 6.736968 6.317499 7.212096 6.139310 5.718938 2.877159 0.000000 7.342253 4.393525 3.870634 4.444286 2.073392 6.317123 5.710847 7.443799 6.801173 6.320440 3.304039 1.088246 5.662543 7.179524 8.228887 7.981849 7.755917 6.932362 6.770182 7.143955 5.735163 5.821473 2.321357 1.774365 0.000000 7.976020 4.049005 2.856578 4.582029 2.111844 6.753742 5.836432 7.729700 6.643826 7.180327 2.761715 1.091794 6.305800 7.313079 8.383177 8.438724 7.690498 6.519639 6.575526 8.078223 6.793812 6.521133 2.873046 1.775909 1.774471 0.000000 C7H14N2O2S 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0286,.8086,-.368;-1.3941,-.879,-.454;-3.5634,-.8924,-.9004;-.3623,-.2331,.315;-2.7835,.6794,.5609;1.9263,-.1133,.8035;.7838,-.7344,.0394;2.7519,-1.1481,1.5711;1.0197,-1.8351,-.947;1.8916,2.1393,-.8938;-2.655,-.3548,-.2707;-4.0855,1.2864,.8155;1.5202,.6229,1.4991;2.1007,-1.7032,2.2514;3.239,-1.8633,.9049;3.521,-.6476,2.1628;2.0826,-2.0268,-1.0782;.5282,-2.7493,-.6027;.5824,-1.5743,-1.9133;2.4637,2.8002,-1.5469;1.5396,2.7053,-.0297;1.0436,1.7365,-1.4488;-1.9528,1.0218,1.0225;-4.5147,1.6899,-.1037;-3.9468,2.098,1.5271;-4.7799,.558,1.2389; 1.4010828 0.3744990 0.3439864 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= 356 RedAO= T EigKep= 1.23D-05 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 367 367 367 367 367 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -933.514723517506 -933.514723518 1 9.306794387893e+02 -3.849540182005e+03 1.158714158722e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246448851 LenY= 4246312986 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5728 271.14 0.0330 0.000 51 52 0.69734 -933.346677066 2 Singlet-A 5.4967 225.56 0.0052 0.000 51 53 0.44732 51 54 0.47881 51 55 -0.18841 51 59 -0.10006 3 Singlet-A 5.6806 218.26 0.0273 0.000 51 53 0.46983 51 54 -0.46130 51 55 -0.17400 51 56 0.13291 4 Singlet-A 5.9404 208.71 0.0480 0.000 50 52 0.70022 5 Singlet-A 6.1024 203.17 0.0198 0.000 51 53 0.21135 51 55 0.53454 51 56 0.24659 51 57 -0.27618 51 58 0.12292 6 Singlet-A 6.1574 201.36 0.0550 0.000 46 52 -0.13855 47 52 -0.32568 48 52 0.52789 49 52 0.24934 51 56 0.13305 7 Singlet-A 6.2165 199.45 0.0161 0.000 48 52 -0.13923 51 53 -0.15323 51 54 0.11993 51 55 -0.20699 51 56 0.60304 51 60 0.11851 8 Singlet-A 6.3515 195.20 0.4502 0.000 46 52 0.10857 47 52 0.15675 48 52 -0.15269 49 52 0.63220 9 Singlet-A 6.5312 189.83 0.0004 0.000 51 55 0.28426 51 57 0.55904 51 59 -0.16381 51 61 -0.19245 10 Singlet-A 6.6070 187.66 0.0069 0.000 51 54 0.15471 51 58 -0.34972 51 59 0.49355 51 60 0.18855 51 63 0.20486 PT8060.200S 2023-10-13T20:35:55.000 -88.84408 -19.19804 -19.11136 -14.37626 -14.34869 -10.33243 -10.23760 -10.21650 -10.19929 -10.18641 -10.17133 -10.16685 -7.93006 -5.89397 -5.89046 -5.88370 -1.13455 -1.04579 -0.94065 -0.90960 -0.81378 -0.75141 -0.72988 -0.71514 -0.66203 -0.63274 -0.59568 -0.56613 -0.52971 -0.51192 -0.49272 -0.46599 -0.45798 -0.45471 -0.43706 -0.42675 -0.42457 -0.42071 -0.41434 -0.39891 -0.39518 -0.38422 -0.37006 -0.36434 -0.35180 -0.32355 -0.30835 -0.30449 -0.28182 -0.27551 -0.23297 -0.03002 0.00113 0.00865 0.01705 0.02150 0.03062 0.03248 0.04106 0.04331 0.04519 0.04892 0.05315 0.05764 0.06495 0.07031 0.07434 0.07954 0.08484 0.08757 0.09194 0.09630 0.09705 0.10441 0.11105 0.11502 0.11789 0.12165 0.12522 0.13636 0.14039 0.14551 0.15084 0.15530 0.16201 0.16627 0.17444 0.17745 0.18036 0.18310 0.19169 0.19612 0.20330 0.21169 0.21673 0.22142 0.22392 0.22754 0.23089 0.23611 0.23970 0.24626 0.25195 0.25291 0.26449 0.26832 0.27694 0.28417 0.28705 0.29102 0.29626 0.30099 0.30622 0.31218 0.32463 0.32522 0.33318 0.33582 0.33733 0.35208 0.35890 0.37530 0.39242 0.39904 0.40334 0.42412 0.42782 0.43170 0.44261 0.44933 0.45604 0.47520 0.48755 0.48846 0.50182 0.50990 0.52506 0.54146 0.55700 0.56082 0.56502 0.58765 0.59964 0.60451 0.61553 0.62897 0.63587 0.64094 0.65211 0.66290 0.67009 0.67583 0.68334 0.69125 0.70561 0.70821 0.71483 0.72313 0.73295 0.75458 0.76801 0.78293 0.79051 0.79415 0.82001 0.82451 0.83566 0.84896 0.85791 0.87797 0.89280 0.90089 0.91755 0.92559 0.94425 0.96431 0.97583 0.99431 1.02582 1.03871 1.04534 1.05765 1.07337 1.09549 1.10927 1.11320 1.12664 1.15599 1.16628 1.16841 1.18022 1.21059 1.22009 1.24811 1.26472 1.30011 1.31344 1.32601 1.33565 1.38243 1.39307 1.40426 1.43452 1.45468 1.45696 1.47111 1.48287 1.48813 1.50512 1.54729 1.55323 1.55565 1.56077 1.57511 1.58535 1.59228 1.59643 1.60493 1.61275 1.62800 1.64962 1.65566 1.67043 1.69154 1.69508 1.71596 1.72449 1.73576 1.75666 1.76072 1.77694 1.78858 1.81382 1.81892 1.83003 1.84696 1.85238 1.87778 1.88997 1.91137 1.93889 1.94093 1.98456 1.99364 2.02983 2.03739 2.05631 2.06367 2.06956 2.07984 2.12808 2.12975 2.14379 2.17547 2.22149 2.22980 2.23643 2.27502 2.29316 2.30253 2.32592 2.39736 2.43362 2.44017 2.45560 2.46442 2.48994 2.49415 2.49919 2.51156 2.51578 2.51972 2.52799 2.55160 2.55259 2.57087 2.57738 2.59792 2.60090 2.60535 2.61559 2.64033 2.64727 2.67381 2.69793 2.72267 2.73802 2.73966 2.75518 2.82373 2.83451 2.87049 2.87917 2.88250 2.89651 2.92435 2.95245 2.98178 2.99586 3.00947 3.01403 3.02741 3.09862 3.13145 3.14669 3.20233 3.21667 3.30313 3.33706 3.35408 3.39038 3.44527 3.48732 3.61429 3.63536 3.73838 3.74845 3.75565 3.78493 3.79643 3.81817 3.83039 3.86031 3.87200 3.90632 3.95558 3.98553 4.13634 4.15064 4.24811 4.38675 4.70664 4.83529 4.90481 4.98030 5.03531 5.18303 5.41816 5.65942 5.89046 7.96556 17.36507 17.46276 17.48879 23.79852 23.84503 23.88110 23.92330 23.93520 23.95988 23.99294 35.54503 35.60934 49.88544 50.01800 189.14314 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 S O O N N C C C C C C C H H H H H H H H H H H H H H 0.062555 -0.039840 -0.548269 -0.224405 -0.385850 0.166946 0.070906 -0.654887 -0.732382 -0.735727 0.423969 -0.271328 0.222785 0.176449 0.176332 0.176441 0.195755 0.202965 0.201948 0.203646 0.203505 0.205879 0.366735 0.180559 0.176743 0.178570 -0.00000 3.7217 3.4840 3.9974 6.4783 -98.6963 -74.4269 -79.5475 -17.8078 -10.9247 -2.4591 -14.4727 9.7966 4.6761 -17.8078 -10.9247 -2.4591 -5.8261 8.4067 5.1744 6.1722 42.9422 54.1345 3.3359 7.3705 1.6936 -2.0771 -3569.9574 -733.1160 -433.2196 -249.1641 -161.2883 -14.8981 -2.1198 -5.6226 0.9228 -658.6016 -627.8702 -187.6191 -33.9125 -40.3102 -14.2830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 VALENTIN 2023-10-13T00:00:00.000 0 Electronic spectrum Butocarboxim/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-933.5147235 RMSD=3.514e-09 PG=C01 [X(C7H14N2O2S1)] 0 -3.0873207173 0.7354877111 0.4211169766 0 1.3612621294 -0.8798097442 0.2937125617 0 3.5407474268 -0.8857681455 0.6877200559 0 0.301329787 -0.2027091608 -0.4071756153 0 2.7017434104 0.7642526491 -0.6493065979 0 -1.9999604594 -0.0898881472 -0.833439299 0 -0.8299464556 -0.7399911506 -0.1383446279 0 -2.828133074 -1.0862648938 -1.6474891978 0 -1.0249906702 -1.9062302382 0.7793372205 0 -1.9582271023 2.0481081756 1.0060765053 0 2.6092477032 -0.323784395 0.1157181109 0 3.987738012 1.4082230533 -0.8939355156 0 -1.6221638558 0.696628277 -1.4886701068 0 -2.1853773276 -1.5850391609 -2.3776514561 0 -3.2880421721 -1.8513052664 -1.0182616588 0 -3.6189685793 -0.5614186973 -2.1872043351 0 -2.0813423102 -2.1238338888 0.9224004759 0 -0.5281440539 -2.7878181488 0.3647199136 0 -0.5683567102 -1.701428324 1.7501599733 0 -2.5243007285 2.6555136342 1.7140906623 0 -1.6360053387 2.674804152 0.1728793489 0 -1.0909574938 1.6243879378 1.5137080937 0 1.8549323482 1.1219108386 -1.0680470812 0 4.4330452585 1.7583312441 0.0393589786 0 3.8194254798 2.2618859662 -1.5475477459 0 4.6826546784 0.720612754 -1.3800385352 Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C7H14N2O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0873,.7355,.4211;1.3613,-.8798,.2937;3.5407,-.8858,.6877;.3013,-.2027,-.4072;2.7017,.7643,-.6493;-2,-.0899,-.8334;-.8299,-.74,-.1383;-2.8281,-1.0863,-1.6475;-1.025,-1.9062,.7793;-1.9582,2.0481,1.0061;2.6092,-.3238,.1157;3.9877,1.4082,-.8939;-1.6222,.6966,-1.4887;-2.1854,-1.585,-2.3777;-3.288,-1.8513,-1.0183;-3.619,-.5614,-2.1872;-2.0813,-2.1238,.9224;-.5281,-2.7878,.3647;-.5684,-1.7014,1.7502;-2.5243,2.6555,1.7141;-1.636,2.6748,.1729;-1.091,1.6244,1.5137;1.8549,1.1219,-1.068;4.433,1.7583,.0394;3.8194,2.2619,-1.5475;4.6827,.7206,-1.38; oldchk=/home/valentin/Almacen/Insecticides/G1/Butocarboxim/gaussian/water/CONF4 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Butocarboxim/ CONF4 water 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 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 674 A 602 A 602 864 674 51 51 826.6437503218 26 26 26 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 -0.0219445893 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.734481 0.000000 6.828677 2.214821 0.000000 3.612372 1.439849 3.487003 0.000000 5.887266 2.321447 2.283448 2.599159 0.000000 1.854052 3.632116 5.800586 2.343153 4.782205 0.000000 2.754228 2.237771 4.450461 1.280909 3.872553 1.508219 0.000000 2.768590 4.621896 6.786460 3.480314 5.916107 1.530135 2.527879 0.000000 3.370490 2.642645 4.679284 2.463518 4.802192 2.617387 1.496762 3.132595 0.000000 1.827567 4.483210 6.240809 3.488418 5.109198 2.820743 3.218107 4.197909 4.069291 0.000000 5.802260 1.377793 1.229107 2.369507 1.333283 4.711731 3.473591 5.766748 4.018982 5.223068 0.000000 7.227613 3.680214 2.822026 4.052363 1.458877 6.172563 5.328773 7.297014 6.238020 6.274870 2.432999 0.000000 2.407381 3.816134 5.822053 2.382911 4.405142 1.091176 2.124821 2.158308 3.503619 2.857131 4.638981 5.686042 0.000000 3.745858 4.495796 6.532533 3.460827 5.691247 2.157417 2.750599 1.093182 3.378792 4.970007 5.549422 7.019144 2.512669 0.000000 2.967086 4.927587 7.104576 3.996860 6.546358 2.189955 2.837518 1.092122 2.890637 4.590401 6.196552 7.973516 3.080325 1.770511 0.000000 2.961073 5.573062 7.722171 4.320407 6.638820 2.162454 3.465308 1.091868 4.163845 4.445755 6.644592 7.963292 2.461272 1.771794 1.771933 0.000000 3.072295 3.714077 5.761577 3.337008 5.804241 2.688221 2.146204 2.870292 1.087979 4.174597 5.088472 7.253154 3.738865 3.345365 2.301427 3.804613 0.000000 4.355026 2.686149 4.503110 2.822523 4.906896 3.298584 2.130200 3.497745 1.093600 5.083568 3.997085 6.291595 4.095522 3.422528 3.225947 4.585016 1.778850 0.000000 3.748346 2.553375 4.321900 2.767058 4.746639 3.364749 2.135238 4.126625 1.092225 4.067484 3.829683 6.117121 4.165478 4.434764 3.883724 5.109667 1.775595 1.761052 0.000000 2.382283 5.441836 7.097811 4.544601 6.039375 3.781808 4.222772 5.039190 4.891953 1.091176 6.146896 7.124899 3.861186 5.902500 5.325455 5.173689 4.864684 5.952756 4.775978 0.000000 2.434930 4.651182 6.304086 3.517075 4.810640 2.964568 3.522417 4.345176 4.661224 1.091234 5.197785 5.862492 2.583431 4.995326 4.963236 4.469371 4.877195 5.577132 4.772745 1.778981 0.000000 2.443228 3.711169 5.332526 2.994418 4.450061 3.045346 2.896151 4.512049 3.606788 1.090589 4.409226 5.624644 3.187035 5.161478 4.828923 4.986516 3.921693 4.593963 3.374918 1.777033 1.788372 0.000000 5.176176 2.470827 3.155228 2.145938 1.010125 4.047678 3.396999 5.209884 4.569073 4.438470 2.015025 2.158970 3.528170 5.036541 5.940764 5.835212 5.476404 4.797693 4.667533 5.410167 4.017216 3.949204 0.000000 7.599201 4.057134 2.864931 4.595231 2.111838 6.749908 5.828574 7.978840 6.615643 6.470462 2.768984 1.091748 6.334638 7.798948 8.588552 8.670280 7.634672 6.736968 6.317499 7.212096 6.139310 5.718938 2.877159 0.000000 7.342253 4.393525 3.870634 4.444286 2.073392 6.317123 5.710847 7.443799 6.801173 6.320440 3.304039 1.088246 5.662543 7.179524 8.228887 7.981849 7.755917 6.932362 6.770182 7.143955 5.735163 5.821473 2.321357 1.774365 0.000000 7.976020 4.049005 2.856578 4.582029 2.111844 6.753742 5.836432 7.729700 6.643826 7.180327 2.761715 1.091794 6.305800 7.313079 8.383177 8.438724 7.690498 6.519639 6.575526 8.078223 6.793812 6.521133 2.873046 1.775909 1.774471 0.000000 C7H14N2O2S 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 0 176.15209999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;4;5;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nS0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0286,.8086,-.368;-1.3941,-.879,-.454;-3.5634,-.8924,-.9004;-.3623,-.2331,.315;-2.7835,.6794,.5609;1.9263,-.1133,.8035;.7838,-.7344,.0394;2.7519,-1.1481,1.5711;1.0197,-1.8351,-.947;1.8916,2.1393,-.8938;-2.655,-.3548,-.2707;-4.0855,1.2864,.8155;1.5202,.6229,1.4991;2.1007,-1.7032,2.2514;3.239,-1.8633,.9049;3.521,-.6476,2.1628;2.0826,-2.0268,-1.0782;.5282,-2.7493,-.6027;.5824,-1.5743,-1.9133;2.4637,2.8002,-1.5469;1.5396,2.7053,-.0297;1.0436,1.7365,-1.4488;-1.9528,1.0218,1.0225;-4.5147,1.6899,-.1037;-3.9468,2.098,1.5271;-4.7799,.558,1.2389; 1.4010828 0.3744990 0.3439864 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= 602 RedAO= T EigKep= 7.20D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 668 662 662 662 668 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -933.518677034807 -933.556039233194 -0.037362198387 -933.556073691049 -0.000034457855 -933.556283965585 -0.000210274535 -933.556298519493 -0.000014553908 -933.556301151925 -0.000002632432 -933.556301328233 -0.000000176308 -933.556301354221 -0.000000025987 -933.556301356052 -0.000000001832 -933.556301356375 -0.000000000322 -933.556301356287 0.000000000088 -933.556301356391 -0.000000000105 -933.556301356 12 9.305035922080e+02 -3.849628738982e+03 1.158936984441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245801671 LenY= 4245346721 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. PT7013.900S 2023-10-13T20:40:50.000 -88.84345 -19.19715 -19.10974 -14.37456 -14.34680 -10.32838 -10.23500 -10.21426 -10.19743 -10.18433 -10.16961 -10.16534 -7.92834 -5.89196 -5.88877 -5.88272 -1.13003 -1.04152 -0.93781 -0.90606 -0.81096 -0.74939 -0.72852 -0.71322 -0.66016 -0.63038 -0.59352 -0.56361 -0.52834 -0.51031 -0.49147 -0.46421 -0.45641 -0.45347 -0.43576 -0.42568 -0.42349 -0.42000 -0.41362 -0.39798 -0.39437 -0.38324 -0.36902 -0.36339 -0.35048 -0.32273 -0.30677 -0.30329 -0.28067 -0.27479 -0.23273 -0.02931 -0.00003 0.00708 0.01566 0.02056 0.02945 0.03378 0.03984 0.04187 0.04388 0.04778 0.05117 0.05630 0.06316 0.06815 0.07211 0.07846 0.08307 0.08602 0.08932 0.09399 0.09500 0.10227 0.10832 0.11259 0.11535 0.11899 0.12209 0.13164 0.13788 0.14254 0.14743 0.15210 0.15796 0.16222 0.16992 0.17252 0.17672 0.17752 0.18598 0.18885 0.19636 0.20570 0.20888 0.21413 0.21694 0.22142 0.22304 0.22596 0.23276 0.23939 0.24166 0.24391 0.25359 0.25519 0.26455 0.26965 0.27305 0.27676 0.27774 0.28737 0.29055 0.29272 0.29613 0.30161 0.30764 0.31567 0.31931 0.32281 0.32761 0.33322 0.33796 0.34103 0.34456 0.34949 0.36335 0.36708 0.37430 0.38346 0.38830 0.39307 0.39869 0.40769 0.41805 0.42343 0.43051 0.43454 0.44577 0.45002 0.46673 0.47153 0.47748 0.48217 0.48959 0.49128 0.49952 0.50137 0.51716 0.52544 0.53621 0.54912 0.55279 0.55763 0.56187 0.56662 0.57343 0.58441 0.58863 0.60071 0.60509 0.61565 0.61759 0.62106 0.62661 0.63027 0.64235 0.64832 0.65118 0.65892 0.66215 0.67185 0.67384 0.68067 0.68461 0.69758 0.69890 0.70387 0.71247 0.72406 0.72939 0.73380 0.74230 0.75301 0.76260 0.76387 0.77295 0.78249 0.78752 0.79495 0.80317 0.81407 0.81739 0.82558 0.83633 0.84369 0.85567 0.85770 0.86103 0.88233 0.88568 0.88926 0.90646 0.91139 0.92318 0.93044 0.94092 0.94750 0.95427 0.96117 0.97652 0.99070 1.00083 1.00703 1.01574 1.02002 1.02689 1.03418 1.05388 1.05468 1.06268 1.06427 1.06972 1.08080 1.08367 1.09399 1.09591 1.10597 1.11313 1.11687 1.12203 1.13288 1.13932 1.14625 1.15221 1.16286 1.16897 1.17358 1.18450 1.18756 1.19694 1.21874 1.22573 1.22895 1.23195 1.24105 1.25390 1.26007 1.26953 1.27686 1.28036 1.28751 1.30112 1.31807 1.32282 1.32879 1.33638 1.35473 1.36760 1.36894 1.37637 1.38812 1.39944 1.40115 1.40650 1.41139 1.42787 1.44810 1.45748 1.46094 1.47181 1.47879 1.48576 1.49290 1.51087 1.51348 1.52852 1.54296 1.55389 1.56019 1.56836 1.58025 1.59951 1.62057 1.62998 1.65137 1.65962 1.69317 1.70107 1.71308 1.72344 1.74006 1.75139 1.75772 1.77815 1.78819 1.79947 1.80629 1.81068 1.83710 1.85249 1.86170 1.87814 1.90332 1.92927 1.93577 1.95027 1.96846 1.98015 1.99058 2.00891 2.03753 2.05430 2.06473 2.07694 2.08740 2.09189 2.10807 2.12470 2.12920 2.13584 2.14703 2.15701 2.16991 2.18788 2.21174 2.21685 2.23388 2.24681 2.26465 2.28006 2.31133 2.32153 2.34436 2.37894 2.38788 2.39302 2.42985 2.43405 2.46864 2.47925 2.50658 2.53055 2.57449 2.60280 2.63002 2.71094 2.72445 2.73136 2.74766 2.75624 2.77663 2.80604 2.80868 2.81507 2.82730 2.84596 2.85681 2.87054 2.88269 2.90162 2.91556 2.92281 2.92631 2.93178 2.94234 2.95736 2.97489 2.97784 3.01539 3.01971 3.04499 3.04752 3.09234 3.09620 3.11893 3.13229 3.14126 3.14762 3.16016 3.17989 3.19211 3.20489 3.21016 3.23601 3.24808 3.25390 3.25915 3.27462 3.29070 3.30385 3.31430 3.32508 3.34582 3.35257 3.36328 3.37682 3.37840 3.38693 3.40116 3.42864 3.43184 3.45694 3.48737 3.49874 3.50955 3.52060 3.52710 3.54894 3.56820 3.57817 3.59353 3.61967 3.65086 3.66178 3.66843 3.68420 3.69695 3.72294 3.73605 3.75657 3.77812 3.78463 3.79192 3.82166 3.82918 3.86191 3.90603 3.91075 3.91492 3.94640 3.95380 3.95993 4.00610 4.01528 4.03822 4.06979 4.10280 4.11312 4.13282 4.14296 4.15217 4.20651 4.21938 4.24485 4.26502 4.26592 4.27957 4.29018 4.30082 4.31394 4.32121 4.33258 4.34270 4.35337 4.36483 4.38455 4.39623 4.41715 4.42170 4.42368 4.43066 4.44665 4.45613 4.46735 4.48542 4.50517 4.51443 4.52116 4.54572 4.56469 4.58602 4.60542 4.63272 4.64339 4.66821 4.69153 4.70485 4.72964 4.75072 4.76067 4.77463 4.82702 4.83307 4.87260 4.89259 4.90361 4.93646 4.95066 5.02332 5.06144 5.08347 5.10785 5.12034 5.16194 5.18121 5.18845 5.22960 5.27262 5.36871 5.37209 5.39483 5.47703 5.54056 5.55228 5.55688 5.57370 5.59799 5.66367 5.69787 5.72013 5.73031 5.75124 5.75682 5.78077 5.78667 5.79896 5.80829 5.81676 5.85663 5.89533 5.91733 5.93926 6.14283 6.19435 6.28676 6.29955 6.71059 6.78290 6.96563 7.11285 7.14057 7.17834 7.18649 7.20288 7.24031 7.24945 7.28236 7.30460 7.32816 7.37708 7.39727 7.41549 7.45668 7.48508 7.53535 7.61903 7.65374 7.71668 7.77645 7.80643 7.80886 7.86733 7.88701 7.92284 7.93857 8.03047 8.04017 8.06401 8.07850 8.15900 8.17067 8.25718 8.32760 8.38400 8.50531 8.61157 10.28646 10.36012 10.45742 10.58304 10.61917 10.77525 11.05333 11.15566 11.21601 11.32967 14.36512 14.37386 14.43052 14.46122 14.48228 14.67025 14.73370 14.97785 15.09307 15.20558 17.51964 17.91849 17.95569 24.17062 24.28095 24.36645 24.42936 24.47036 25.05899 25.14934 36.16821 36.25689 50.23403 50.44671 189.49829 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 S O O N N C C C C C C C H H H H H H H H H H H H H H -0.320396 -0.454952 -0.868525 -0.643872 -0.738588 -0.283371 0.806974 -0.440118 -0.386202 -0.468156 1.305606 -0.079641 0.161874 0.171074 0.182012 0.165086 0.168681 0.189538 0.188095 0.184028 0.191133 0.206043 0.287597 0.161571 0.153688 0.160821 -0.00000 3.7616 3.4060 3.9242 6.4148 -98.4844 -74.1561 -79.2665 -17.5389 -10.7719 -2.3552 -14.5154 9.8129 4.7025 -17.5389 -10.7719 -2.3552 -3.5957 8.2929 5.0308 5.9187 41.9128 53.3377 3.1045 7.2040 1.5528 -2.0205 -3567.7623 -731.6894 -432.3377 -243.4012 -158.3684 -13.7625 -2.0570 -5.4652 1.1508 -657.7866 -626.2474 -187.6931 -32.8915 -39.3343 -13.8725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 VALENTIN 2023-10-13T00:00:00.000 0 Single Point Butocarboxim/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-933.5563014 RMSD=1.699e-09 Dipole=-1.5372594,1.4124413,-1.418189 Quadrupole=-11.5664654,7.5012221,4.0652434,13.2654428,-6.8206442,1.5539813 PG=C01 [X(C7H14N2O2S1)] 0 -3.0873207173 0.7354877111 0.4211169766 0 1.3612621294 -0.8798097442 0.2937125617 0 3.5407474268 -0.8857681455 0.6877200559 0 0.301329787 -0.2027091608 -0.4071756153 0 2.7017434104 0.7642526491 -0.6493065979 0 -1.9999604594 -0.0898881472 -0.833439299 0 -0.8299464556 -0.7399911506 -0.1383446279 0 -2.828133074 -1.0862648938 -1.6474891978 0 -1.0249906702 -1.9062302382 0.7793372205 0 -1.9582271023 2.0481081756 1.0060765053 0 2.6092477032 -0.323784395 0.1157181109 0 3.987738012 1.4082230533 -0.8939355156 0 -1.6221638558 0.696628277 -1.4886701068 0 -2.1853773276 -1.5850391609 -2.3776514561 0 -3.2880421721 -1.8513052664 -1.0182616588 0 -3.6189685793 -0.5614186973 -2.1872043351 0 -2.0813423102 -2.1238338888 0.9224004759 0 -0.5281440539 -2.7878181488 0.3647199136 0 -0.5683567102 -1.701428324 1.7501599733 0 -2.5243007285 2.6555136342 1.7140906623 0 -1.6360053387 2.674804152 0.1728793489 0 -1.0909574938 1.6243879378 1.5137080937 0 1.8549323482 1.1219108386 -1.0680470812 0 4.4330452585 1.7583312441 0.0393589786 0 3.8194254798 2.2618859662 -1.5475477459 0 4.6826546784 0.720612754 -1.3800385352