Gaussian 16 GINC-DUBNIO APULGAR Optimization monuron CONF1 gas EM64L-G16RevC.01 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 52 52 360 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C9H11ClN2O)] C1[X(C9H11ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 187.56209999999993 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;3;4;2;14;15;16;17;18;19;20;21;22;23;24/rA:24nCl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5156,-.1274,-.0003;-2.1829,-1.6058,.0012;-3.638,.137,-.0004;-1.3625,.5201,.0005;.0126,.2857,.0005;-2.3812,-.4083,.0004;.608,-.9762,-.0008;.8408,1.4104,.0017;-4.7862,-.7401,-.0003;-3.8916,1.5566,-.0024;1.989,-1.0905,-.0011;2.2176,1.2934,.0015;2.794,.0347,.0001;-1.6076,1.494,.001;.0037,-1.8673,-.0017;.4064,2.4041,.0029;-5.4048,-.5743,.8847;-4.458,-1.7738,.0015;-5.4032,-.5768,-.8868;-3.5,2.0593,.8876;-4.9663,1.722,-.0038;-3.498,2.057,-.8929;2.4362,-2.0751,-.0022;2.8355,2.1805,.0024; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4138075/Gau-32673.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4138075/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/monur #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization monuron CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 6 6 9 10 5 6 14 7 8 11 15 12 16 17 18 19 20 21 22 13 23 13 24 1.7292 1.2138 1.37 1.4449 1.4421 1.395 1.3782 1.0043 1.3954 1.3967 1.3857 1.0766 1.3818 1.0845 1.0924 1.0845 1.0924 1.0947 1.0873 1.0947 1.3836 1.0813 1.3844 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 6 4 4 7 2 2 3 5 5 11 5 5 12 3 3 3 17 17 18 3 3 3 20 20 21 7 7 13 8 8 13 1 1 11 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 6 14 14 7 8 8 3 4 4 11 15 15 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 13 24 24 11 12 12 119.1734 123.5832 117.2434 127.9824 113.7997 118.2178 124.9278 116.6943 118.3779 122.8536 122.9433 114.2031 119.9866 120.5991 119.4143 121.5117 120.0213 118.467 110.9746 109.761 110.9775 108.346 108.3548 108.3437 112.8296 108.8843 112.8263 106.5451 108.8307 106.5471 120.848 119.1608 119.9912 119.457 120.0051 120.5379 120.1996 119.9816 119.8188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 6 6 14 14 5 5 14 14 4 4 8 8 4 4 7 7 5 5 15 15 5 5 16 16 7 7 23 23 8 8 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 4 2 4 17 18 19 17 18 19 20 21 22 20 21 22 7 8 7 8 2 3 2 3 11 15 11 15 12 16 12 16 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 11 0.0112 -179.9845 -179.9469 0.0574 119.7772 0.0478 -119.6808 -60.2621 -179.9915 60.2799 -61.9863 179.9435 61.8728 118.0549 -0.0154 -118.0861 0.0654 -179.9484 -179.9595 0.0268 0.0455 -179.9588 -179.9287 0.067 179.9817 -0.0202 -0.0043 179.9938 -179.9826 0.0164 0.0046 -179.9964 0.001 -179.9984 -179.9971 0.0035 -0.0014 179.9988 179.9995 -0.0002 -179.998 0.0022 0.0014 -179.9983 179.9982 -0.002 -0.002 179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 373 A 360 A 573 373 841.5220392108 24 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= 360 RedAO= T EigKep= 1.11D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01098 0.01135 0.01374 0.01758 0.01872 0.01977 0.02030 0.02055 0.02088 0.02162 0.02212 0.02232 0.02268 0.02291 0.02301 0.02304 0.02315 0.07201 0.07526 0.07703 0.07717 0.13222 0.15122 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16024 0.16070 0.16369 0.17983 0.21990 0.22764 0.24075 0.24621 0.25000 0.25013 0.25867 0.28256 0.34277 0.34320 0.34533 0.34562 0.35126 0.35418 0.35492 0.35830 0.35856 0.36195 0.37940 0.38790 0.39560 0.40514 0.43193 0.44021 0.46576 0.47279 0.47312 0.47740 0.48261 0.52287 0.55949 0.62125 0.98612 -5.10221634e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.32912 2.31205 2.60903 2.75609 2.75136 2.66071 2.62876 1.90098 2.64848 2.65254 2.63212 2.03756 2.62448 2.05228 2.06961 2.05363 2.06963 2.07304 2.05823 2.07301 2.62557 2.04586 2.62841 2.04537 2.07231 2.15873 2.05215 2.23548 1.99207 2.05563 2.16854 2.04136 2.07329 2.14332 2.14426 1.99561 2.09338 2.08850 2.10131 2.11542 2.09246 2.07530 1.93011 1.89944 1.93018 1.90215 1.89947 1.90210 1.95784 1.89657 1.95778 1.87088 1.90576 1.87092 2.10141 2.08883 2.09294 2.08118 2.10215 2.09986 2.09329 2.08820 2.10169 0.00019 -3.14129 -3.14085 0.00086 2.08977 0.00084 -2.08807 -1.05235 -3.14127 1.05300 -1.07721 3.14064 1.07530 2.06494 -0.00040 -2.06574 0.00110 -3.14063 -3.14124 0.00021 0.00023 -3.14147 -3.14059 0.00089 3.14145 -0.00023 0.00000 3.14151 -3.14144 0.00016 0.00002 -3.14157 -0.00002 3.14158 -3.14153 0.00006 -0.00002 -3.14159 3.14157 -0.00000 -3.14159 0.00002 0.00000 -3.14158 -3.14158 0.00000 -0.00000 3.14158 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -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 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00004 0.00002 0.00003 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00002 0.00008 -0.00001 -0.00007 0.00004 -0.00004 -0.00001 0.00003 0.00003 -0.00007 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00004 -0.00004 0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00005 -0.00004 0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00007 0.00002 0.00005 -0.00003 0.00003 0.00001 -0.00003 -0.00005 0.00008 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00006 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 0.00002 -0.00006 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00007 -0.00009 0.00007 -0.00009 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00009 0.00007 -0.00010 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 3.32914 2.31207 2.60905 2.75610 2.75135 2.66072 2.62878 1.90097 2.64849 2.65253 2.63211 2.03756 2.62447 2.05228 2.06962 2.05363 2.06964 2.07305 2.05823 2.07302 2.62557 2.04586 2.62841 2.04537 2.07232 2.15872 2.05214 2.23550 1.99208 2.05561 2.16855 2.04135 2.07329 2.14332 2.14424 1.99562 2.09338 2.08850 2.10131 2.11542 2.09247 2.07530 1.93010 1.89943 1.93019 1.90215 1.89947 1.90210 1.95783 1.89654 1.95777 1.87090 1.90576 1.87093 2.10141 2.08883 2.09295 2.08118 2.10214 2.09987 2.09329 2.08820 2.10170 0.00026 -3.14138 -3.14078 0.00077 2.08976 0.00085 -2.08807 -1.05235 -3.14127 1.05301 -1.07720 3.14064 1.07530 2.06494 -0.00040 -2.06575 0.00109 -3.14064 -3.14125 0.00021 0.00014 -3.14140 -3.14068 0.00096 3.14145 -0.00022 0.00000 3.14152 -3.14144 0.00015 0.00002 -3.14157 -0.00002 3.14158 -3.14153 0.00006 -0.00002 -3.14159 3.14157 -0.00000 -3.14159 0.00002 0.00000 -3.14158 -3.14158 0.00000 -0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.000173 0.000057 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.224641e-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 1 2 3 3 3 4 4 4 5 5 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 6 6 9 10 5 6 14 7 8 11 15 12 16 17 18 19 20 21 22 13 23 13 24 1.7617 1.2235 1.3806 1.4585 1.456 1.408 1.3911 1.006 1.4015 1.4037 1.3929 1.0782 1.3888 1.086 1.0952 1.0867 1.0952 1.097 1.0892 1.097 1.3894 1.0826 1.3909 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 5 5 6 4 4 7 2 2 3 5 5 11 5 5 12 3 3 3 17 17 18 3 3 3 20 20 21 7 7 13 8 8 13 1 1 11 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 6 14 14 7 8 8 3 4 4 11 15 15 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 13 24 24 11 12 12 118.7344 123.6863 117.5793 128.0837 114.1371 117.7792 124.2479 116.9613 118.7908 122.8031 122.8572 114.3398 119.9416 119.6621 120.3963 121.2049 119.8891 118.906 110.5869 108.8301 110.5914 108.985 108.8316 108.9823 112.1759 108.6652 112.1726 107.1937 109.192 107.1956 120.402 119.6812 119.9168 119.2426 120.4442 120.3132 119.9368 119.645 120.4182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 6 6 14 14 5 5 14 14 4 4 8 8 4 4 7 7 5 5 15 15 5 5 16 16 7 7 23 23 8 8 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 4 2 4 17 18 19 17 18 19 20 21 22 20 21 22 7 8 7 8 2 3 2 3 11 15 11 15 12 16 12 16 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 0.0108 -179.9827 -179.9574 0.0491 119.7348 0.0483 -119.6374 -60.2951 -179.9815 60.3327 -61.7193 179.9456 61.6103 118.3121 -0.0229 -118.3583 0.0632 -179.9451 -179.9797 0.012 0.0134 -179.9931 -179.9424 0.0511 179.9916 -0.0129 0.0 179.9955 -179.9912 0.009 0.001 -179.9988 -0.0009 179.9991 -179.9964 0.0037 -0.001 -180.0 179.9988 -0.0002 -179.9998 0.0009 0.0001 -179.9992 -179.9992 0.0001 -0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0198372145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;3;4;2;14;15;16;17;18;19;20;21;22;23;24/rA:24nCl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5156,-.1274,-.0003;-2.1829,-1.6058,.0012;-3.638,.137,-.0004;-1.3625,.5201,.0005;.0126,.2857,.0005;-2.3812,-.4083,.0004;.608,-.9762,-.0008;.8408,1.4104,.0017;-4.7862,-.7401,-.0003;-3.8916,1.5566,-.0024;1.989,-1.0905,-.0011;2.2176,1.2934,.0015;2.794,.0347,.0001;-1.6076,1.494,.001;.0037,-1.8673,-.0017;.4064,2.4041,.0029;-5.4048,-.5743,.8847;-4.458,-1.7738,.0015;-5.4032,-.5768,-.8868;-3.5,2.0593,.8876;-4.9663,1.722,-.0038;-3.498,2.0571,-.8929;2.4362,-2.0751,-.0022;2.8355,2.1805,.0024; 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2.5737489 0.2640080 0.2401770 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= 370 370 370 370 370 MxSgAt= 24 MxSgA2= 24. 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= 360 RedAO= T EigKep= 1.15D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 370 370 370 370 MxSgAt= 24 MxSgA2= 24. 1 1.66743198e+00 1.55016807e+00 1.25228327e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014577657 -0.001331294 -0.000002293 0.002777679 -0.016374217 0.000004353 -0.002993478 0.001534609 0.000000241 0.000369880 0.006000007 -0.000002977 0.003224608 -0.000348676 -0.000000091 -0.001714471 0.004423086 0.000006559 -0.002373397 -0.005070322 -0.000007527 -0.000775128 0.005332570 0.000006598 -0.006026842 -0.005416020 0.000003063 -0.003156336 0.008068699 -0.000015925 0.001827339 -0.005358674 -0.000004516 0.001995163 0.005431350 0.000005952 -0.006536148 0.000184049 0.000001276 -0.001071376 0.001230470 -0.000000006 -0.002106931 0.000190506 0.000000847 -0.001082933 0.000943650 0.000000628 -0.000981110 0.000790599 0.001993473 0.001889813 -0.001137999 0.000003333 -0.000978538 0.000783125 -0.001997768 0.001273795 0.000204797 0.001753375 -0.001591823 -0.000045657 -0.000000437 0.001278169 0.000198475 -0.001748075 0.001001093 -0.000840041 -0.000000717 0.001173317 0.000606907 0.000000635 0.016374217 0.003575815 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -994.721981290281 -994.721982510422 -0.000001220141 -994.721982509198 0.000000001224 -994.721982520922 -0.000000011724 -994.721982522032 -0.000000001110 -994.721982522157 -0.000000000126 -994.721982522218 -0.000000000061 -994.721982522216 0.000000000003 -994.721982522185 0.000000000030 -994.721982522 9 9.913536403218e+02 -4.009540872796e+03 1.187931187309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605740385 LenY= 6605600815 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) PT17454S 2022-09-10T21:47:21.000 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 Cl O N N C C C C C C C C C H H H H H H H H H H H 0.341389 -0.378680 -0.109610 -0.247985 -0.170703 0.092324 0.504700 -0.636022 -0.196123 -0.347781 -0.852923 -0.656108 0.929295 0.238887 0.172862 0.097744 0.143421 0.185820 0.143447 0.147934 0.162788 0.148032 0.145043 0.142248 -0.00000 -101.54894 -19.08853 -14.36184 -14.35371 -10.30867 -10.23471 -10.23283 -10.23020 -10.20722 -10.19144 -10.19062 -10.18701 -10.17826 -9.46347 -7.22802 -7.21828 -7.21806 -1.06215 -0.96100 -0.94147 -0.88897 -0.83416 -0.76502 -0.75136 -0.74234 -0.70052 -0.64258 -0.61887 -0.58106 -0.56469 -0.53574 -0.49658 -0.49552 -0.47636 -0.47243 -0.44971 -0.44090 -0.43426 -0.42736 -0.42637 -0.42572 -0.39697 -0.39642 -0.38635 -0.36803 -0.35254 -0.31322 -0.30244 -0.27656 -0.26976 -0.25679 -0.22383 -0.02702 -0.02117 -0.01976 0.00268 0.01441 0.01764 0.02512 0.02760 0.03057 0.03802 0.04595 0.05241 0.05572 0.05689 0.05910 0.06890 0.07532 0.07730 0.08165 0.09020 0.09421 0.10082 0.10525 0.11014 0.11658 0.12756 0.13222 0.13477 0.13570 0.13777 0.14422 0.14685 0.15591 0.15903 0.17305 0.17314 0.17566 0.17821 0.18056 0.18420 0.18749 0.19630 0.20292 0.20451 0.20945 0.21242 0.21575 0.21965 0.23341 0.23560 0.23792 0.24012 0.24565 0.24765 0.25314 0.25658 0.26441 0.26990 0.27794 0.28139 0.28983 0.29264 0.29839 0.30117 0.30818 0.31275 0.32287 0.33381 0.34113 0.34567 0.35460 0.37845 0.37928 0.39909 0.41969 0.42435 0.43458 0.44506 0.44617 0.46043 0.46933 0.46954 0.48882 0.50706 0.51671 0.52764 0.53025 0.53329 0.54234 0.55741 0.56014 0.56467 0.57750 0.57987 0.59413 0.60151 0.60407 0.60984 0.61056 0.62723 0.63909 0.64538 0.66386 0.66721 0.67441 0.67870 0.67940 0.68986 0.71312 0.72132 0.73755 0.74240 0.76265 0.77392 0.79285 0.81050 0.83651 0.84093 0.84353 0.84520 0.85095 0.86138 0.86624 0.87004 0.87363 0.87849 0.90142 0.90768 0.92567 0.94763 0.96721 0.97387 0.98490 0.99403 1.01047 1.01722 1.04982 1.05959 1.06893 1.08160 1.08568 1.12081 1.12100 1.13314 1.14899 1.16218 1.16924 1.22785 1.23653 1.25259 1.27285 1.28881 1.29649 1.32387 1.34500 1.37410 1.38616 1.41678 1.41834 1.44304 1.45065 1.49543 1.49801 1.51290 1.51476 1.53277 1.54087 1.54842 1.55249 1.55803 1.57554 1.59164 1.61545 1.61983 1.65380 1.66118 1.66129 1.68098 1.70490 1.71281 1.72222 1.75078 1.76958 1.77676 1.78200 1.79903 1.83921 1.86202 1.88510 1.89797 1.90043 1.91048 1.92048 1.95215 1.96333 1.96792 1.99305 1.99753 2.03676 2.04485 2.06726 2.06824 2.07583 2.07997 2.13885 2.14242 2.16003 2.21520 2.22161 2.26512 2.28617 2.28794 2.33357 2.34356 2.38928 2.39795 2.40230 2.40580 2.42267 2.43003 2.43867 2.45481 2.49211 2.50451 2.53992 2.54978 2.55389 2.57356 2.58759 2.60982 2.63113 2.64108 2.64891 2.65428 2.71074 2.71386 2.71522 2.73565 2.74016 2.76027 2.77675 2.78054 2.79455 2.80250 2.80661 2.84553 2.88525 2.88673 2.91617 2.92658 2.93976 2.93982 2.94573 3.02619 3.04190 3.07109 3.12398 3.16777 3.19465 3.25375 3.33596 3.36698 3.37475 3.41472 3.48578 3.51281 3.56572 3.61219 3.64627 3.65149 3.71521 3.71538 3.75027 3.76617 3.82915 3.86620 3.88333 3.94319 3.96771 3.99025 4.05295 4.13952 4.17240 4.73670 4.84508 4.87315 4.93844 5.06021 5.20242 5.35329 5.83192 9.78283 23.56187 23.84557 23.90365 23.91292 23.94314 23.95160 24.03025 24.09911 24.17377 25.83413 26.13718 26.61158 35.53647 35.64427 50.05653 215.77337 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 Cl O N N C C C C C C C C C H H H H H H H H H H H 0.352517 -0.378416 -0.112334 -0.253906 -0.185432 0.090993 0.512133 -0.641335 -0.192793 -0.341661 -0.856104 -0.688078 0.948548 0.239260 0.176734 0.100623 0.144012 0.186803 0.144047 0.149065 0.163183 0.149133 0.147894 0.145114 -0.00000 1.73239098e+00 1.56404582e+00 6.89792553e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4033 3.9754 0.0018 5.9324 -78.4642 -80.4702 -88.0093 7.9399 0.0061 -0.0077 3.8504 1.8444 -5.6947 7.9399 0.0061 -0.0077 130.6122 12.1661 0.0017 -5.8228 18.7365 0.0117 7.9245 -1.5268 0.0012 0.0149 -4691.5983 -607.1261 -112.1512 28.9896 0.0583 24.9609 -0.0437 0.0026 0.0137 -884.1609 -854.3495 -130.8626 0.0037 0.0095 1.7578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -994.7219825 3.291E-9 6.034E-6 2.8461083,1.3877872,-4.2338955,-5.9051545,0.0051038,0.0053419 C01 [X(C9H11Cl1N2O1)] -1.7301968 1.5664727 -0.0008133 0.000008069 -0.000001072 -0.000000026 0.000008829 -0.000023453 -0.000006098 -0.000016897 0.000006903 -0.000003880 0.000012544 0.000008416 -0.000004162 0.000006232 0.000003065 -0.000000334 -0.000010097 0.000019924 0.000015407 0.000010098 -0.000005221 0.000000425 -0.000002521 -0.000004315 -0.000000223 0.000000184 0.000002932 -0.000001012 -0.000001565 -0.000004535 0.000000159 -0.000005999 -0.000000095 -0.000000049 0.000000267 -0.000006918 0.000000200 -0.000009272 0.000006573 0.000000008 -0.000003322 -0.000002845 -0.000000465 0.000001489 0.000000987 -0.000000161 0.000001203 0.000001055 -0.000000132 -0.000001690 0.000000228 0.000002602 0.000000789 -0.000000172 0.000000262 -0.000002158 0.000000089 -0.000002435 0.000003593 0.000000190 0.000002845 -0.000001819 -0.000003863 -0.000000175 0.000003336 0.000000694 -0.000002746 -0.000000150 -0.000000810 -0.000000009 -0.000001143 0.000002241 -0.000000001 187.56209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;3;4;2;14;15;16;17;18;19;20;21;22;23;24/rA:24nCl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5622,-.1478,.0006;-2.1869,-1.6128,.0003;-3.6575,.1395,-.0006;-1.3616,.5314,-.0001;.0269,.2981,.0001;-2.3893,-.4062,-.0001;.6127,-.9751,-.0009;.8618,1.4264,.0013;-4.807,-.7581,-.0002;-3.9204,1.5715,-.002;1.9998,-1.1021,-.0007;2.2447,1.2983,.0014;2.8093,.0271,.0004;-1.6152,1.5049,.0004;-.0154,-1.8515,-.0017;.4268,2.4215,.0021;-5.4236,-.5938,.8899;-4.4505,-1.7847,.0012;-5.4225,-.596,-.8915;-3.5217,2.0666,.892;-4.9983,1.728,-.0031;-3.5202,2.065,-.8963;2.4479,-2.0877,-.0014;2.8769,2.1768,.0023; Gaussian 16 GINC-DUBNIO APULGAR Optimization monuron CONF1 gas EM64L-G16RevC.01 66 C1[X(C9H11ClN2O)] 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 0 187.56209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;3;4;2;14;15;16;17;18;19;20;21;22;23;24/rA:24nCl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5622,-.1478,.0006;-2.1869,-1.6128,.0003;-3.6575,.1395,-.0006;-1.3616,.5314,-.0001;.0269,.2981,.0001;-2.3893,-.4062,-.0001;.6127,-.9751,-.0009;.8618,1.4264,.0013;-4.807,-.7581,-.0002;-3.9204,1.5715,-.002;1.9998,-1.1021,-.0007;2.2447,1.2983,.0014;2.8093,.0271,.0004;-1.6152,1.5049,.0004;-.0154,-1.8515,-.0017;.4268,2.4215,.0021;-5.4236,-.5938,.8899;-4.4505,-1.7847,.0012;-5.4225,-.596,-.8915;-3.5217,2.0666,.892;-4.9983,1.728,-.0031;-3.5202,2.065,-.8963;2.4479,-2.0877,-.0014;2.8769,2.1768,.0023; Optimization monuron CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/monuron/gas/CONF1/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 1 2 3 3 3 4 4 4 5 5 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 6 6 9 10 5 6 14 7 8 11 15 12 16 17 18 19 20 21 22 13 23 13 24 1.7617 1.2235 1.3806 1.4585 1.456 1.408 1.3911 1.006 1.4015 1.4037 1.3929 1.0782 1.3888 1.086 1.0952 1.0867 1.0952 1.097 1.0892 1.097 1.3894 1.0826 1.3909 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 9 5 5 6 4 4 7 2 2 3 5 5 11 5 5 12 3 3 3 17 17 18 3 3 3 20 20 21 7 7 13 8 8 13 1 1 11 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 6 14 14 7 8 8 3 4 4 11 15 15 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 13 24 24 11 12 12 118.7344 123.6863 117.5793 128.0837 114.1371 117.7792 124.2479 116.9613 118.7908 122.8031 122.8572 114.3398 119.9416 119.6621 120.3963 121.2049 119.8891 118.906 110.5869 108.8301 110.5914 108.985 108.8316 108.9823 112.1759 108.6652 112.1726 107.1937 109.192 107.1956 120.402 119.6812 119.9168 119.2426 120.4442 120.3132 119.9368 119.645 120.4182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 6 6 14 14 5 5 14 14 4 4 8 8 4 4 7 7 5 5 15 15 5 5 16 16 7 7 23 23 8 8 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 4 2 4 17 18 19 17 18 19 20 21 22 20 21 22 7 8 7 8 2 3 2 3 11 15 11 15 12 16 12 16 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 11 0.0108 -179.9827 -179.9574 0.0491 119.7348 0.0483 -119.6374 -60.2951 -179.9815 60.3327 -61.7193 179.9456 61.6103 118.3121 -0.0229 -118.3583 0.0632 -179.9451 -179.9797 0.012 0.0134 -179.9931 -179.9424 0.0511 179.9916 -0.0129 0.0 179.9955 -179.9912 0.009 0.001 -179.9988 -0.0009 179.9991 -179.9964 0.0037 -0.001 -180.0 179.9988 -0.0002 -179.9998 0.0009 0.0001 -179.9992 -179.9992 0.0001 -0.0002 179.999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00042 0.00022 0.00104 0.00273 0.00411 0.00577 0.01407 0.01583 0.01731 0.01872 0.02181 0.02371 0.02550 0.02649 0.02802 0.02856 0.05892 0.06155 0.06302 0.06337 0.06387 0.11226 0.11489 0.11839 0.12321 0.12510 0.12876 0.13155 0.15906 0.16798 0.17279 0.17309 0.17579 0.18148 0.18591 0.19323 0.20548 0.21882 0.22624 0.23985 0.25286 0.28553 0.31536 0.31861 0.32304 0.32465 0.32919 0.34446 0.34559 0.35015 0.35450 0.35923 0.36157 0.36383 0.37232 0.37407 0.40498 0.41971 0.44288 0.46142 0.46563 0.47008 0.50361 0.52789 0.61091 0.78684 Angle between quadratic step and forces= 86.82 degrees. 1 2 0.00108038 0.00000052 0.00000037 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.32912 2.31205 2.60903 2.75609 2.75136 2.66071 2.62876 1.90098 2.64848 2.65254 2.63212 2.03756 2.62448 2.05228 2.06961 2.05363 2.06963 2.07304 2.05823 2.07301 2.62557 2.04586 2.62841 2.04537 2.07231 2.15873 2.05215 2.23548 1.99207 2.05563 2.16854 2.04136 2.07329 2.14332 2.14426 1.99561 2.09338 2.08850 2.10131 2.11542 2.09246 2.07530 1.93011 1.89944 1.93018 1.90215 1.89947 1.90210 1.95784 1.89657 1.95778 1.87088 1.90576 1.87092 2.10141 2.08883 2.09294 2.08118 2.10215 2.09986 2.09329 2.08820 2.10169 0.00019 -3.14129 -3.14085 0.00086 2.08977 0.00084 -2.08807 -1.05235 -3.14127 1.05300 -1.07721 3.14064 1.07530 2.06494 -0.00040 -2.06574 0.00110 -3.14063 -3.14124 0.00021 0.00023 -3.14147 -3.14059 0.00089 3.14145 -0.00023 0.00000 3.14151 -3.14144 0.00016 0.00002 -3.14157 -0.00002 3.14158 -3.14153 0.00006 -0.00002 -3.14159 3.14157 -0.00000 -3.14159 0.00002 0.00000 -3.14158 -3.14158 0.00000 -0.00000 3.14158 0.00001 0.00002 0.00002 0.00000 -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 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00002 -0.00000 -0.00002 0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00002 -0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00001 -0.00004 -0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00004 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00016 -0.00028 -0.00074 -0.00086 -0.00087 -0.00086 -0.00086 -0.00033 -0.00032 -0.00032 0.00093 0.00092 0.00091 0.00036 0.00034 0.00034 -0.00106 -0.00092 -0.00034 -0.00020 -0.00023 -0.00012 -0.00097 -0.00086 0.00014 0.00022 0.00000 0.00008 -0.00015 -0.00015 -0.00002 -0.00002 0.00002 0.00001 -0.00006 -0.00006 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00004 0.00003 0.00002 -0.00000 -0.00002 0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00002 -0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00001 -0.00004 -0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00004 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00016 -0.00028 -0.00074 -0.00086 -0.00087 -0.00086 -0.00086 -0.00033 -0.00032 -0.00032 0.00093 0.00092 0.00091 0.00036 0.00034 0.00034 -0.00106 -0.00092 -0.00034 -0.00020 -0.00023 -0.00012 -0.00097 -0.00086 0.00014 0.00022 0.00000 0.00008 -0.00015 -0.00015 -0.00002 -0.00002 0.00002 0.00001 -0.00006 -0.00006 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 3.32915 2.31208 2.60905 2.75609 2.75134 2.66073 2.62878 1.90097 2.64850 2.65252 2.63210 2.03756 2.62448 2.05228 2.06963 2.05363 2.06963 2.07304 2.05823 2.07303 2.62557 2.04586 2.62839 2.04537 2.07232 2.15871 2.05215 2.23550 1.99208 2.05560 2.16856 2.04134 2.07329 2.14333 2.14423 1.99563 2.09338 2.08850 2.10131 2.11543 2.09247 2.07528 1.93015 1.89943 1.93015 1.90212 1.89947 1.90212 1.95780 1.89654 1.95780 1.87092 1.90576 1.87092 2.10141 2.08883 2.09295 2.08118 2.10213 2.09988 2.09329 2.08820 2.10170 0.00003 -3.14157 -3.14159 0.00000 2.08889 -0.00002 -2.08893 -1.05268 -3.14159 1.05269 -1.07628 3.14156 1.07621 2.06529 -0.00006 -2.06541 0.00004 -3.14155 -3.14158 0.00001 0.00000 -3.14159 -3.14156 0.00003 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.004199 0.001080 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.097728e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 373 A 360 A 360 573 373 52 52 835.5538877583 24 24 24 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 -0.0198251152 0.000000 6.906318 0.000000 8.224732 2.287645 0.000000 5.962698 2.297563 2.329029 0.000000 4.557233 2.924447 3.687754 1.407988 0.000000 6.956305 1.223484 1.380638 1.391078 2.516690 0.000000 4.035234 2.871341 4.413275 2.483495 1.401517 3.055422 0.000000 4.021371 4.304843 4.698931 2.396830 1.403662 3.732016 2.414421 0.000000 9.389114 2.756025 1.458460 3.678763 4.947924 2.443225 5.424091 6.075154 0.000000 8.655123 3.625634 1.455957 2.762073 4.147600 2.501162 5.199480 4.784394 2.492616 0.000000 2.734405 4.217713 5.791907 3.737331 2.419290 4.443874 1.392857 2.772834 6.815490 6.495917 0.000000 2.731689 5.302211 6.014829 3.686968 2.432912 4.937479 2.798486 1.388814 7.345409 6.171134 2.412855 0.000000 1.761692 5.258412 6.467700 4.201277 2.795544 5.216542 2.414363 2.398058 7.656635 6.904592 1.389391 1.390894 0.000000 6.394686 3.169700 2.456649 1.005954 2.037827 2.061899 3.333765 2.478235 3.912629 2.306164 4.456965 3.865406 4.664712 0.000000 4.884382 2.184605 4.150792 2.736920 2.150006 2.779257 1.078230 3.393272 4.914827 5.192920 2.149978 3.876716 3.392295 3.718168 0.000000 4.868584 4.807042 4.678574 2.602156 2.160786 3.990792 3.401728 1.086020 6.123962 4.429535 3.858808 2.136906 3.377762 2.238320 4.295860 0.000000 10.035277 3.507994 2.109467 4.307860 5.594176 3.167734 6.113602 6.661622 1.095191 2.782762 7.493876 7.948077 8.304008 4.438429 5.623674 6.641376 0.000000 9.160146 2.270085 2.081159 3.860684 4.938050 2.479651 5.127507 6.207348 1.086732 3.397778 6.486261 7.370850 7.482378 4.342780 4.435606 6.440486 1.776179 0.000000 10.034559 3.506941 2.109530 4.307698 5.593772 3.167211 6.112387 6.661826 1.095200 2.783106 7.492689 7.948058 8.303370 4.439011 5.621875 6.642192 1.781360 1.776155 0.000000 8.429000 4.014384 2.128134 2.796178 4.063926 2.862386 5.209875 4.518651 3.229107 1.097005 6.428418 5.885114 6.710837 2.178376 5.333363 4.063084 3.270351 4.060603 3.726078 0.000000 9.742784 4.366369 2.078728 3.828427 5.224624 3.370732 6.228174 5.867814 2.493445 1.089167 7.548667 7.255684 7.990643 3.390417 6.135332 5.469226 2.523712 3.555134 2.523960 1.759571 0.000000 8.427721 4.013502 2.128081 2.795411 4.062902 2.861644 5.208177 4.518308 3.229348 1.096988 6.426732 5.884508 6.709612 2.178689 5.331343 4.063607 3.725944 4.060895 3.271074 1.788296 1.759578 0.000000 2.869454 4.659019 6.498881 4.622979 3.398975 5.121046 2.146045 3.855453 7.375714 7.344690 1.082624 3.392030 2.145434 5.423547 2.474527 4.941413 8.061396 6.904986 8.059800 7.327482 8.366858 7.325513 0.000000 2.871258 6.324815 6.844590 4.546707 3.413529 5.865516 3.880847 2.150267 8.225319 6.824179 3.394216 1.082362 2.150762 4.542058 4.959077 2.462261 8.795577 8.329659 8.795882 6.461071 7.887924 6.460837 4.286003 0.000000 C9H11ClN2O 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 0 187.56209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;3;4;2;14;15;16;17;18;19;20;21;22;23;24/rA:24nCl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6938,-.1663,.0001;2.0533,-1.6408,-.0009;3.5263,.1095,0;1.2311,.5046,0;-.1578,.2732,-.0001;2.2573,-.4345,-.0003;-.7454,-.9992,.0009;-.9911,1.4027,-.001;4.6746,-.7897,-.0007;3.7913,1.5411,.0015;-2.1327,-1.1242,.0009;-2.3742,1.2765,-.0009;-2.9406,.0061,0;1.486,1.4777,-.0005;-.1186,-1.8764,.0015;-.5548,2.3972,-.0017;5.2913,-.6262,-.8909;4.3166,-1.8158,-.0022;5.2905,-.6286,.8905;3.3931,2.0369,-.8924;4.8693,1.6961,.0024;3.3919,2.0351,.8959;-2.5821,-2.1091,.0016;-3.0052,2.1559,-.0016; 2.5737489 0.2640080 0.2401770 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= 360 RedAO= T EigKep= 1.15D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 370 370 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -994.721982522173 -994.721982522 1 9.913536400766e+02 -4.009540872039e+03 1.187931186798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605740385 LenY= 6605600815 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7419 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2137402633. 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= 64980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.14D-14 1.33D-09 XBig12= 2.17D+02 9.43D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.14D-14 1.33D-09 XBig12= 4.33D+01 1.52D+00. 72 vectors produced by pass 2 Test12= 2.14D-14 1.33D-09 XBig12= 3.07D-01 9.31D-02. 72 vectors produced by pass 3 Test12= 2.14D-14 1.33D-09 XBig12= 1.51D-03 5.03D-03. 72 vectors produced by pass 4 Test12= 2.14D-14 1.33D-09 XBig12= 4.10D-06 3.33D-04. 63 vectors produced by pass 5 Test12= 2.14D-14 1.33D-09 XBig12= 8.18D-09 1.09D-05. 28 vectors produced by pass 6 Test12= 2.14D-14 1.33D-09 XBig12= 1.17D-11 3.67D-07. 4 vectors produced by pass 7 Test12= 2.14D-14 1.33D-09 XBig12= 1.24D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 455 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.842 2.836 132.638 0.002 -0.017 81.358 275.264 5.664 221.516 0.002 -0.042 123.349 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18694.400S 2022-09-10T22:07:18.000 -101.54894 -19.08853 -14.36184 -14.35371 -10.30867 -10.23471 -10.23283 -10.23020 -10.20722 -10.19144 -10.19062 -10.18701 -10.17826 -9.46347 -7.22802 -7.21828 -7.21806 -1.06215 -0.96100 -0.94147 -0.88897 -0.83416 -0.76502 -0.75136 -0.74234 -0.70052 -0.64258 -0.61887 -0.58106 -0.56469 -0.53574 -0.49658 -0.49552 -0.47636 -0.47243 -0.44971 -0.44090 -0.43426 -0.42736 -0.42637 -0.42572 -0.39697 -0.39642 -0.38635 -0.36803 -0.35254 -0.31322 -0.30244 -0.27656 -0.26976 -0.25679 -0.22383 -0.02702 -0.02117 -0.01976 0.00268 0.01441 0.01764 0.02512 0.02760 0.03057 0.03802 0.04595 0.05241 0.05572 0.05689 0.05910 0.06890 0.07532 0.07730 0.08165 0.09020 0.09421 0.10082 0.10525 0.11014 0.11658 0.12756 0.13222 0.13477 0.13570 0.13777 0.14422 0.14685 0.15591 0.15903 0.17305 0.17314 0.17566 0.17821 0.18056 0.18420 0.18749 0.19630 0.20292 0.20451 0.20945 0.21242 0.21575 0.21965 0.23341 0.23560 0.23792 0.24012 0.24565 0.24765 0.25314 0.25658 0.26441 0.26990 0.27794 0.28139 0.28983 0.29264 0.29839 0.30117 0.30818 0.31275 0.32287 0.33381 0.34113 0.34567 0.35460 0.37845 0.37928 0.39909 0.41969 0.42435 0.43458 0.44506 0.44617 0.46043 0.46933 0.46954 0.48882 0.50706 0.51671 0.52764 0.53025 0.53329 0.54234 0.55741 0.56014 0.56467 0.57750 0.57987 0.59413 0.60151 0.60407 0.60984 0.61056 0.62723 0.63909 0.64538 0.66386 0.66721 0.67441 0.67870 0.67940 0.68986 0.71312 0.72132 0.73755 0.74240 0.76265 0.77392 0.79285 0.81050 0.83651 0.84093 0.84353 0.84520 0.85095 0.86138 0.86624 0.87004 0.87363 0.87849 0.90142 0.90768 0.92567 0.94763 0.96721 0.97387 0.98490 0.99403 1.01047 1.01722 1.04982 1.05959 1.06893 1.08160 1.08568 1.12081 1.12100 1.13314 1.14899 1.16218 1.16924 1.22785 1.23653 1.25259 1.27285 1.28881 1.29649 1.32387 1.34500 1.37410 1.38616 1.41678 1.41834 1.44304 1.45065 1.49543 1.49801 1.51290 1.51476 1.53277 1.54087 1.54842 1.55249 1.55803 1.57554 1.59164 1.61545 1.61983 1.65380 1.66118 1.66129 1.68098 1.70490 1.71281 1.72222 1.75078 1.76958 1.77676 1.78200 1.79903 1.83921 1.86202 1.88510 1.89797 1.90043 1.91048 1.92048 1.95215 1.96333 1.96792 1.99305 1.99753 2.03676 2.04485 2.06726 2.06824 2.07583 2.07997 2.13885 2.14242 2.16003 2.21520 2.22161 2.26512 2.28617 2.28794 2.33357 2.34356 2.38928 2.39795 2.40230 2.40580 2.42267 2.43003 2.43867 2.45481 2.49211 2.50451 2.53992 2.54978 2.55389 2.57356 2.58759 2.60982 2.63113 2.64108 2.64891 2.65428 2.71074 2.71386 2.71522 2.73565 2.74016 2.76027 2.77675 2.78054 2.79455 2.80250 2.80661 2.84553 2.88525 2.88673 2.91617 2.92658 2.93976 2.93982 2.94573 3.02619 3.04190 3.07109 3.12398 3.16777 3.19465 3.25375 3.33596 3.36698 3.37475 3.41472 3.48578 3.51281 3.56572 3.61219 3.64627 3.65149 3.71521 3.71538 3.75027 3.76617 3.82915 3.86620 3.88333 3.94319 3.96771 3.99025 4.05295 4.13952 4.17240 4.73670 4.84508 4.87315 4.93844 5.06021 5.20242 5.35329 5.83192 9.78283 23.56187 23.84557 23.90365 23.91292 23.94314 23.95160 24.03025 24.09911 24.17377 25.83413 26.13718 26.61158 35.53647 35.64427 50.05653 215.77337 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 Cl O N N C C C C C C C C C H H H H H H H H H H H 0.352517 -0.378416 -0.112334 -0.253906 -0.185432 0.090993 0.512133 -0.641335 -0.192793 -0.341661 -0.856104 -0.688078 0.948548 0.239260 0.176734 0.100623 0.144012 0.186803 0.144047 0.149065 0.163183 0.149133 0.147894 0.145114 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N N C C C C C C C C C 0.352517 -0.378416 -0.112334 -0.014646 -0.185432 0.090993 0.688868 -0.540712 0.282069 0.119720 -0.708210 -0.542965 0.948548 0.00000 1.73239047e+00 1.56404612e+00 6.89759075e-04 2.16841581e+02 2.83571480e+00 1.32638402e+02 2.16184574e-03 -1.73178829e-02 8.13576079e+01 -71.8698 -2.7137 -0.0030 -0.0026 -0.0023 1.1583 3.5963 13.3723 35.2252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -71.8694 13.2563 35.1995 76.9882 110.7061 122.5432 158.7209 214.1451 226.6535 261.4759 327.6467 358.2290 406.9307 415.9331 422.5272 426.4874 492.4669 514.3049 623.6283 655.2197 697.6335 718.0538 749.0245 812.1548 850.0986 852.6516 890.6124 943.0345 986.6437 1024.0467 1034.3702 1084.6010 1104.5355 1124.1124 1148.2353 1160.3953 1181.1461 1211.5318 1262.8424 1288.9103 1323.0424 1332.1685 1377.4813 1429.5465 1439.0118 1477.9126 1498.0926 1509.4075 1510.6872 1521.9184 1527.7341 1554.9798 1626.7312 1638.0156 1733.0275 2987.3545 3007.8993 3032.9380 3053.8157 3121.9880 3148.2115 3158.1345 3194.5779 3198.7185 3246.1121 3648.8288 1.5859 3.0841 5.0317 2.7920 5.3296 3.4512 1.4545 1.7743 5.6913 7.8624 5.6752 4.3348 4.6092 2.3614 4.1635 1.3517 4.9395 2.6005 5.4173 6.4430 6.7813 3.6800 10.5106 1.4038 1.4269 5.3728 5.9660 1.3338 1.3164 3.8681 2.5347 1.4501 2.8334 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CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 373 A 360 A 360 573 373 52 52 835.5538877583 24 24 24 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 -0.0198251152 0.000000 6.906318 0.000000 8.224732 2.287645 0.000000 5.962698 2.297563 2.329029 0.000000 4.557233 2.924447 3.687754 1.407988 0.000000 6.956305 1.223484 1.380638 1.391078 2.516690 0.000000 4.035234 2.871341 4.413275 2.483495 1.401517 3.055422 0.000000 4.021371 4.304843 4.698931 2.396830 1.403662 3.732016 2.414421 0.000000 9.389114 2.756025 1.458460 3.678763 4.947924 2.443225 5.424091 6.075154 0.000000 8.655123 3.625634 1.455957 2.762073 4.147600 2.501162 5.199480 4.784394 2.492616 0.000000 2.734405 4.217713 5.791907 3.737331 2.419290 4.443874 1.392857 2.772834 6.815490 6.495917 0.000000 2.731689 5.302211 6.014829 3.686968 2.432912 4.937479 2.798486 1.388814 7.345409 6.171134 2.412855 0.000000 1.761692 5.258412 6.467700 4.201277 2.795544 5.216542 2.414363 2.398058 7.656635 6.904592 1.389391 1.390894 0.000000 6.394686 3.169700 2.456649 1.005954 2.037827 2.061899 3.333765 2.478235 3.912629 2.306164 4.456965 3.865406 4.664712 0.000000 4.884382 2.184605 4.150792 2.736920 2.150006 2.779257 1.078230 3.393272 4.914827 5.192920 2.149978 3.876716 3.392295 3.718168 0.000000 4.868584 4.807042 4.678574 2.602156 2.160786 3.990792 3.401728 1.086020 6.123962 4.429535 3.858808 2.136906 3.377762 2.238320 4.295860 0.000000 10.035277 3.507994 2.109467 4.307860 5.594176 3.167734 6.113602 6.661622 1.095191 2.782762 7.493876 7.948077 8.304008 4.438429 5.623674 6.641376 0.000000 9.160146 2.270085 2.081159 3.860684 4.938050 2.479651 5.127507 6.207348 1.086732 3.397778 6.486261 7.370850 7.482378 4.342780 4.435606 6.440486 1.776179 0.000000 10.034559 3.506941 2.109530 4.307698 5.593772 3.167211 6.112387 6.661826 1.095200 2.783106 7.492689 7.948058 8.303370 4.439011 5.621875 6.642192 1.781360 1.776155 0.000000 8.429000 4.014384 2.128134 2.796178 4.063926 2.862386 5.209875 4.518651 3.229107 1.097005 6.428418 5.885114 6.710837 2.178376 5.333363 4.063084 3.270351 4.060603 3.726078 0.000000 9.742784 4.366369 2.078728 3.828427 5.224624 3.370732 6.228174 5.867814 2.493445 1.089167 7.548667 7.255684 7.990643 3.390417 6.135332 5.469226 2.523712 3.555134 2.523960 1.759571 0.000000 8.427721 4.013502 2.128081 2.795411 4.062902 2.861644 5.208177 4.518308 3.229348 1.096988 6.426732 5.884508 6.709612 2.178689 5.331343 4.063607 3.725944 4.060895 3.271074 1.788296 1.759578 0.000000 2.869454 4.659019 6.498881 4.622979 3.398975 5.121046 2.146045 3.855453 7.375714 7.344690 1.082624 3.392030 2.145434 5.423547 2.474527 4.941413 8.061396 6.904986 8.059800 7.327482 8.366858 7.325513 0.000000 2.871258 6.324815 6.844590 4.546707 3.413529 5.865516 3.880847 2.150267 8.225319 6.824179 3.394216 1.082362 2.150762 4.542058 4.959077 2.462261 8.795577 8.329659 8.795882 6.461071 7.887924 6.460837 4.286003 0.000000 C9H11ClN2O 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 0 187.56209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;3;4;2;14;15;16;17;18;19;20;21;22;23;24/rA:24nCl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6938,-.1663,.0001;2.0533,-1.6408,-.0009;3.5263,.1095,0;1.2311,.5046,0;-.1578,.2732,-.0001;2.2573,-.4345,-.0003;-.7454,-.9992,.0009;-.9911,1.4027,-.001;4.6746,-.7897,-.0007;3.7913,1.5411,.0015;-2.1327,-1.1242,.0009;-2.3742,1.2765,-.0009;-2.9406,.0061,0;1.486,1.4777,-.0005;-.1186,-1.8764,.0015;-.5548,2.3972,-.0017;5.2913,-.6262,-.8909;4.3166,-1.8158,-.0022;5.2905,-.6286,.8905;3.3931,2.0369,-.8924;4.8693,1.6961,.0024;3.3919,2.0351,.8959;-2.5821,-2.1091,.0016;-3.0052,2.1559,-.0016; 2.5737489 0.2640080 0.2401770 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= 360 RedAO= T EigKep= 1.15D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 370 370 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -994.721982522179 -994.721982522 1 9.913536403282e+02 -4.009540872231e+03 1.187931186738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605740385 LenY= 6605600815 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. PT253.700S 2022-09-10T22:07:36.000 -101.54894 -19.08853 -14.36184 -14.35371 -10.30867 -10.23471 -10.23283 -10.23020 -10.20722 -10.19144 -10.19062 -10.18701 -10.17826 -9.46347 -7.22802 -7.21828 -7.21806 -1.06215 -0.96100 -0.94147 -0.88897 -0.83416 -0.76502 -0.75136 -0.74234 -0.70052 -0.64258 -0.61887 -0.58106 -0.56469 -0.53574 -0.49658 -0.49552 -0.47636 -0.47243 -0.44971 -0.44090 -0.43426 -0.42736 -0.42637 -0.42572 -0.39697 -0.39642 -0.38635 -0.36803 -0.35254 -0.31322 -0.30244 -0.27656 -0.26976 -0.25679 -0.22383 -0.02702 -0.02117 -0.01976 0.00268 0.01441 0.01764 0.02512 0.02760 0.03057 0.03802 0.04595 0.05241 0.05572 0.05689 0.05910 0.06890 0.07532 0.07730 0.08165 0.09020 0.09421 0.10082 0.10525 0.11014 0.11658 0.12756 0.13222 0.13477 0.13570 0.13777 0.14422 0.14685 0.15591 0.15903 0.17305 0.17314 0.17566 0.17821 0.18056 0.18420 0.18749 0.19630 0.20292 0.20451 0.20945 0.21242 0.21575 0.21965 0.23341 0.23560 0.23792 0.24012 0.24565 0.24765 0.25314 0.25658 0.26441 0.26990 0.27794 0.28139 0.28983 0.29264 0.29839 0.30117 0.30818 0.31275 0.32287 0.33381 0.34113 0.34567 0.35460 0.37845 0.37928 0.39909 0.41969 0.42435 0.43458 0.44506 0.44617 0.46043 0.46933 0.46954 0.48882 0.50706 0.51671 0.52764 0.53025 0.53329 0.54234 0.55741 0.56014 0.56467 0.57750 0.57987 0.59413 0.60151 0.60407 0.60984 0.61056 0.62723 0.63909 0.64538 0.66386 0.66721 0.67441 0.67870 0.67940 0.68986 0.71312 0.72132 0.73755 0.74240 0.76265 0.77392 0.79285 0.81050 0.83651 0.84093 0.84353 0.84520 0.85095 0.86138 0.86624 0.87004 0.87363 0.87849 0.90142 0.90768 0.92567 0.94763 0.96721 0.97387 0.98490 0.99403 1.01047 1.01722 1.04982 1.05959 1.06893 1.08160 1.08568 1.12081 1.12100 1.13314 1.14899 1.16218 1.16924 1.22785 1.23653 1.25259 1.27285 1.28881 1.29649 1.32387 1.34500 1.37410 1.38616 1.41678 1.41834 1.44304 1.45065 1.49543 1.49801 1.51290 1.51476 1.53277 1.54087 1.54842 1.55249 1.55803 1.57554 1.59164 1.61545 1.61983 1.65380 1.66118 1.66129 1.68098 1.70490 1.71281 1.72222 1.75078 1.76958 1.77676 1.78200 1.79903 1.83921 1.86202 1.88510 1.89797 1.90043 1.91048 1.92048 1.95215 1.96333 1.96792 1.99305 1.99753 2.03676 2.04485 2.06726 2.06824 2.07583 2.07997 2.13885 2.14242 2.16003 2.21520 2.22161 2.26512 2.28617 2.28794 2.33357 2.34356 2.38928 2.39795 2.40230 2.40580 2.42267 2.43003 2.43867 2.45481 2.49211 2.50451 2.53992 2.54978 2.55389 2.57356 2.58759 2.60982 2.63113 2.64108 2.64891 2.65428 2.71074 2.71386 2.71522 2.73565 2.74016 2.76027 2.77675 2.78054 2.79455 2.80250 2.80661 2.84553 2.88525 2.88673 2.91617 2.92658 2.93976 2.93982 2.94573 3.02619 3.04190 3.07109 3.12398 3.16777 3.19465 3.25375 3.33596 3.36698 3.37475 3.41472 3.48578 3.51281 3.56572 3.61219 3.64627 3.65149 3.71521 3.71538 3.75027 3.76617 3.82915 3.86620 3.88333 3.94319 3.96771 3.99025 4.05295 4.13952 4.17240 4.73670 4.84508 4.87315 4.93844 5.06021 5.20242 5.35329 5.83192 9.78283 23.56187 23.84557 23.90365 23.91292 23.94314 23.95160 24.03025 24.09911 24.17377 25.83413 26.13718 26.61158 35.53647 35.64427 50.05653 215.77337 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 Cl O N N C C C C C C C C C H H H H H H H H H H H 0.352517 -0.378416 -0.112334 -0.253906 -0.185432 0.090993 0.512134 -0.641336 -0.192793 -0.341661 -0.856104 -0.688078 0.948548 0.239259 0.176734 0.100623 0.144012 0.186803 0.144047 0.149065 0.163183 0.149133 0.147894 0.145114 -0.00000 4.4033 3.9754 0.0018 5.9324 -78.4642 -80.4702 -88.0093 7.9399 0.0061 -0.0077 3.8504 1.8444 -5.6947 7.9399 0.0061 -0.0077 130.6122 12.1661 0.0017 -5.8228 18.7365 0.0117 7.9245 -1.5268 0.0012 0.0149 -4691.5983 -607.1261 -112.1512 28.9896 0.0583 24.9609 -0.0437 0.0026 0.0137 -884.1609 -854.3495 -130.8626 0.0037 0.0095 1.7578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-10T00:00:00.000 0 Wavefunction monuron CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-994.7219825 RMSD=6.076e-09 Dipole=-1.7301974,1.5664723,-0.0008133 Quadrupole=2.8461063,1.387788,-4.2338942,-5.905156,0.0051038,0.0053419 PG=C01 [X(C9H11Cl1N2O1)] 0 4.562247649 -0.147763391 0.0006308366 0 -2.1868835011 -1.6128444054 0.0003322774 0 -3.6574660742 0.1394989523 -0.0005685071 0 -1.3616453285 0.5313985529 -0.0001291822 0 0.0268768336 0.2980855475 0.0001213398 0 -2.3892548042 -0.4062133509 -0.0001345893 0 0.6127390235 -0.9751053359 -0.0008595931 0 0.8617981692 1.4264344341 0.0012647459 0 -4.8070090727 -0.7580847347 -0.0002255591 0 -3.9203946383 1.5715172381 -0.0020286189 0 1.999792684 -1.1021172274 -0.0006885014 0 2.2446860274 1.2982771081 0.001413499 0 2.8092574407 0.0271182656 0.0004308367 0 -1.6151945551 1.5048743067 0.0003606317 0 -0.0153549542 -1.8515053882 -0.0016697887 0 0.4268149697 2.4215364163 0.0020554407 0 -5.4235961717 -0.5938136511 0.8898751658 0 -4.4504567222 -1.7846589515 0.0012259919 0 -5.4225201501 -0.596008224 -0.8914836284 0 -3.5216848733 2.0666226738 0.8920184317 0 -4.9982590682 1.7280137586 -0.003058036 0 -3.520182261 2.0650090069 -0.8962766805 0 2.4478774029 -2.0876600324 -0.0014347038 0 2.8768850853 2.1768161812 0.0023010006 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C9H11ClN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 187.56209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;3;4;2;14;15;16;17;18;19;20;21;22;23;24/rA:24nCl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5622,-.1478,.0006;-2.1869,-1.6128,.0003;-3.6575,.1395,-.0006;-1.3616,.5314,-.0001;.0269,.2981,.0001;-2.3893,-.4062,-.0001;.6127,-.9751,-.0009;.8618,1.4264,.0013;-4.807,-.7581,-.0002;-3.9204,1.5715,-.002;1.9998,-1.1021,-.0007;2.2447,1.2983,.0014;2.8093,.0271,.0004;-1.6152,1.5049,.0004;-.0154,-1.8515,-.0017;.4268,2.4215,.0021;-5.4236,-.5938,.8899;-4.4505,-1.7847,.0012;-5.4225,-.596,-.8915;-3.5217,2.0666,.892;-4.9983,1.728,-.0031;-3.5202,2.065,-.8963;2.4479,-2.0877,-.0014;2.8769,2.1768,.0023; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/mo #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum monuron CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 373 A 360 A 360 573 373 52 52 835.5538877583 24 24 24 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 -0.0198251152 0.000000 6.906318 0.000000 8.224732 2.287645 0.000000 5.962698 2.297563 2.329029 0.000000 4.557233 2.924447 3.687754 1.407988 0.000000 6.956305 1.223484 1.380638 1.391078 2.516690 0.000000 4.035234 2.871341 4.413275 2.483495 1.401517 3.055422 0.000000 4.021371 4.304843 4.698931 2.396830 1.403662 3.732016 2.414421 0.000000 9.389114 2.756025 1.458460 3.678763 4.947924 2.443225 5.424091 6.075154 0.000000 8.655123 3.625634 1.455957 2.762073 4.147600 2.501162 5.199480 4.784394 2.492616 0.000000 2.734405 4.217713 5.791907 3.737331 2.419290 4.443874 1.392857 2.772834 6.815490 6.495917 0.000000 2.731689 5.302211 6.014829 3.686968 2.432912 4.937479 2.798486 1.388814 7.345409 6.171134 2.412855 0.000000 1.761692 5.258412 6.467700 4.201277 2.795544 5.216542 2.414363 2.398058 7.656635 6.904592 1.389391 1.390894 0.000000 6.394686 3.169700 2.456649 1.005954 2.037827 2.061899 3.333765 2.478235 3.912629 2.306164 4.456965 3.865406 4.664712 0.000000 4.884382 2.184605 4.150792 2.736920 2.150006 2.779257 1.078230 3.393272 4.914827 5.192920 2.149978 3.876716 3.392295 3.718168 0.000000 4.868584 4.807042 4.678574 2.602156 2.160786 3.990792 3.401728 1.086020 6.123962 4.429535 3.858808 2.136906 3.377762 2.238320 4.295860 0.000000 10.035277 3.507994 2.109467 4.307860 5.594176 3.167734 6.113602 6.661622 1.095191 2.782762 7.493876 7.948077 8.304008 4.438429 5.623674 6.641376 0.000000 9.160146 2.270085 2.081159 3.860684 4.938050 2.479651 5.127507 6.207348 1.086732 3.397778 6.486261 7.370850 7.482378 4.342780 4.435606 6.440486 1.776179 0.000000 10.034559 3.506941 2.109530 4.307698 5.593772 3.167211 6.112387 6.661826 1.095200 2.783106 7.492689 7.948058 8.303370 4.439011 5.621875 6.642192 1.781360 1.776155 0.000000 8.429000 4.014384 2.128134 2.796178 4.063926 2.862386 5.209875 4.518651 3.229107 1.097005 6.428418 5.885114 6.710837 2.178376 5.333363 4.063084 3.270351 4.060603 3.726078 0.000000 9.742784 4.366369 2.078728 3.828427 5.224624 3.370732 6.228174 5.867814 2.493445 1.089167 7.548667 7.255684 7.990643 3.390417 6.135332 5.469226 2.523712 3.555134 2.523960 1.759571 0.000000 8.427721 4.013502 2.128081 2.795411 4.062902 2.861644 5.208177 4.518308 3.229348 1.096988 6.426732 5.884508 6.709612 2.178689 5.331343 4.063607 3.725944 4.060895 3.271074 1.788296 1.759578 0.000000 2.869454 4.659019 6.498881 4.622979 3.398975 5.121046 2.146045 3.855453 7.375714 7.344690 1.082624 3.392030 2.145434 5.423547 2.474527 4.941413 8.061396 6.904986 8.059800 7.327482 8.366858 7.325513 0.000000 2.871258 6.324815 6.844590 4.546707 3.413529 5.865516 3.880847 2.150267 8.225319 6.824179 3.394216 1.082362 2.150762 4.542058 4.959077 2.462261 8.795577 8.329659 8.795882 6.461071 7.887924 6.460837 4.286003 0.000000 C9H11ClN2O 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 0 187.56209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;3;4;2;14;15;16;17;18;19;20;21;22;23;24/rA:24nCl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6938,-.1663,.0001;2.0533,-1.6408,-.0009;3.5263,.1095,0;1.2311,.5046,0;-.1578,.2732,-.0001;2.2573,-.4345,-.0003;-.7454,-.9992,.0009;-.9911,1.4027,-.001;4.6746,-.7897,-.0007;3.7913,1.5411,.0015;-2.1327,-1.1242,.0009;-2.3742,1.2765,-.0009;-2.9406,.0061,0;1.486,1.4777,-.0005;-.1186,-1.8764,.0015;-.5548,2.3972,-.0017;5.2913,-.6262,-.8909;4.3166,-1.8158,-.0022;5.2905,-.6286,.8905;3.3931,2.0369,-.8924;4.8693,1.6961,.0024;3.3919,2.0351,.8959;-2.5821,-2.1091,.0016;-3.0052,2.1559,-.0016; 2.5737489 0.2640080 0.2401770 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= 360 RedAO= T EigKep= 1.15D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 370 370 370 370 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -994.721982522181 -994.721982522 1 9.913536403282e+02 -4.009540872231e+03 1.187931186738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605740385 LenY= 6605600815 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 4.6506 266.60 0.0254 0.000 50 54 0.22589 52 53 0.64403 52 54 0.15246 -994.551077850 2 Singlet-A 4.8421 256.05 0.0009 0.000 52 55 0.69212 52 56 0.10966 3 Singlet-A 5.0767 244.22 0.4901 0.000 50 53 -0.15285 52 53 -0.16826 52 54 0.66115 4 Singlet-A 5.4642 226.90 0.0048 0.000 51 55 0.20449 52 56 0.60343 52 57 0.19241 52 58 0.17901 5 Singlet-A 5.6583 219.12 0.0116 0.000 51 53 0.69334 6 Singlet-A 5.6715 218.61 0.0110 0.000 51 55 0.63706 52 57 -0.15820 52 58 -0.18170 7 Singlet-A 5.7664 215.01 0.0001 0.000 51 55 0.19058 52 56 -0.31702 52 57 0.31832 52 58 0.47815 52 61 -0.11802 8 Singlet-A 5.8259 212.81 0.0013 0.000 52 57 0.54230 52 58 -0.42432 9 Singlet-A 5.8729 211.11 0.0256 0.000 50 53 -0.10376 51 54 0.68878 10 Singlet-A 5.8963 210.27 0.0000 0.000 49 53 -0.24815 49 54 0.63163 49 63 -0.17191 PT10834.200S 2022-09-10T22:19:01.000 -101.54894 -19.08853 -14.36184 -14.35371 -10.30867 -10.23471 -10.23283 -10.23020 -10.20722 -10.19144 -10.19062 -10.18701 -10.17826 -9.46347 -7.22802 -7.21828 -7.21806 -1.06215 -0.96100 -0.94147 -0.88897 -0.83416 -0.76502 -0.75136 -0.74234 -0.70052 -0.64258 -0.61887 -0.58106 -0.56469 -0.53574 -0.49658 -0.49552 -0.47636 -0.47243 -0.44971 -0.44090 -0.43426 -0.42736 -0.42637 -0.42572 -0.39697 -0.39642 -0.38635 -0.36803 -0.35254 -0.31322 -0.30244 -0.27656 -0.26976 -0.25679 -0.22383 -0.02702 -0.02117 -0.01976 0.00268 0.01441 0.01764 0.02512 0.02760 0.03057 0.03802 0.04595 0.05241 0.05572 0.05689 0.05910 0.06890 0.07532 0.07730 0.08165 0.09020 0.09421 0.10082 0.10525 0.11014 0.11658 0.12756 0.13222 0.13477 0.13570 0.13777 0.14422 0.14685 0.15591 0.15903 0.17305 0.17314 0.17566 0.17821 0.18056 0.18420 0.18749 0.19630 0.20292 0.20451 0.20945 0.21242 0.21575 0.21965 0.23341 0.23560 0.23792 0.24012 0.24565 0.24765 0.25314 0.25658 0.26441 0.26990 0.27794 0.28139 0.28983 0.29264 0.29839 0.30117 0.30818 0.31275 0.32287 0.33381 0.34113 0.34567 0.35460 0.37845 0.37928 0.39909 0.41969 0.42435 0.43458 0.44506 0.44617 0.46043 0.46933 0.46954 0.48882 0.50706 0.51671 0.52764 0.53025 0.53329 0.54234 0.55741 0.56014 0.56467 0.57750 0.57987 0.59413 0.60151 0.60407 0.60984 0.61056 0.62723 0.63909 0.64538 0.66386 0.66721 0.67441 0.67870 0.67940 0.68986 0.71312 0.72132 0.73755 0.74240 0.76265 0.77392 0.79285 0.81050 0.83651 0.84093 0.84353 0.84520 0.85095 0.86138 0.86624 0.87004 0.87363 0.87849 0.90142 0.90768 0.92567 0.94763 0.96721 0.97387 0.98490 0.99403 1.01047 1.01722 1.04982 1.05959 1.06893 1.08160 1.08568 1.12081 1.12100 1.13314 1.14899 1.16218 1.16924 1.22785 1.23653 1.25259 1.27285 1.28881 1.29649 1.32387 1.34500 1.37410 1.38616 1.41678 1.41834 1.44304 1.45065 1.49543 1.49801 1.51290 1.51476 1.53277 1.54087 1.54842 1.55249 1.55803 1.57554 1.59164 1.61545 1.61983 1.65380 1.66118 1.66129 1.68098 1.70490 1.71281 1.72222 1.75078 1.76958 1.77676 1.78200 1.79903 1.83921 1.86202 1.88510 1.89797 1.90043 1.91048 1.92048 1.95215 1.96333 1.96792 1.99305 1.99753 2.03676 2.04485 2.06726 2.06824 2.07583 2.07997 2.13885 2.14242 2.16003 2.21520 2.22161 2.26512 2.28617 2.28794 2.33357 2.34356 2.38928 2.39795 2.40230 2.40580 2.42267 2.43003 2.43867 2.45481 2.49211 2.50451 2.53992 2.54978 2.55389 2.57356 2.58759 2.60982 2.63113 2.64108 2.64891 2.65428 2.71074 2.71386 2.71522 2.73565 2.74016 2.76027 2.77675 2.78054 2.79455 2.80250 2.80661 2.84553 2.88525 2.88673 2.91617 2.92658 2.93976 2.93982 2.94573 3.02619 3.04190 3.07109 3.12398 3.16777 3.19465 3.25375 3.33596 3.36698 3.37475 3.41472 3.48578 3.51281 3.56572 3.61219 3.64627 3.65149 3.71521 3.71538 3.75027 3.76617 3.82915 3.86620 3.88333 3.94319 3.96771 3.99025 4.05295 4.13952 4.17240 4.73670 4.84508 4.87315 4.93844 5.06021 5.20242 5.35329 5.83192 9.78283 23.56187 23.84557 23.90365 23.91292 23.94314 23.95160 24.03025 24.09911 24.17377 25.83413 26.13718 26.61158 35.53647 35.64427 50.05653 215.77337 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 Cl O N N C C C C C C C C C H H H H H H H H H H H 0.352517 -0.378416 -0.112334 -0.253906 -0.185432 0.090993 0.512134 -0.641335 -0.192793 -0.341661 -0.856104 -0.688078 0.948548 0.239259 0.176734 0.100623 0.144012 0.186803 0.144047 0.149065 0.163183 0.149133 0.147894 0.145114 -0.00000 4.4033 3.9754 0.0018 5.9324 -78.4642 -80.4702 -88.0093 7.9399 0.0061 -0.0077 3.8504 1.8444 -5.6947 7.9399 0.0061 -0.0077 130.6122 12.1661 0.0017 -5.8228 18.7365 0.0117 7.9245 -1.5268 0.0012 0.0149 -4691.5983 -607.1261 -112.1512 28.9896 0.0583 24.9609 -0.0437 0.0026 0.0137 -884.1609 -854.3495 -130.8626 0.0037 0.0095 1.7578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-10T00:00:00.000 0 Electronic spectrum monuron CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-994.7219825 RMSD=6.570e-09 PG=C01 [X(C9H11Cl1N2O1)] 0 4.562247649 -0.147763391 0.0006308366 0 -2.1868835011 -1.6128444054 0.0003322774 0 -3.6574660742 0.1394989523 -0.0005685071 0 -1.3616453285 0.5313985529 -0.0001291822 0 0.0268768336 0.2980855475 0.0001213398 0 -2.3892548042 -0.4062133509 -0.0001345893 0 0.6127390235 -0.9751053359 -0.0008595931 0 0.8617981692 1.4264344341 0.0012647459 0 -4.8070090727 -0.7580847347 -0.0002255591 0 -3.9203946383 1.5715172381 -0.0020286189 0 1.999792684 -1.1021172274 -0.0006885014 0 2.2446860274 1.2982771081 0.001413499 0 2.8092574407 0.0271182656 0.0004308367 0 -1.6151945551 1.5048743067 0.0003606317 0 -0.0153549542 -1.8515053882 -0.0016697887 0 0.4268149697 2.4215364163 0.0020554407 0 -5.4235961717 -0.5938136511 0.8898751658 0 -4.4504567222 -1.7846589515 0.0012259919 0 -5.4225201501 -0.596008224 -0.8914836284 0 -3.5216848733 2.0666226738 0.8920184317 0 -4.9982590682 1.7280137586 -0.003058036 0 -3.520182261 2.0650090069 -0.8962766805 0 2.4478774029 -2.0876600324 -0.0014347038 0 2.8768850853 2.1768161812 0.0023010006 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C9H11ClN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 187.56209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;3;4;2;14;15;16;17;18;19;20;21;22;23;24/rA:24nCl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5622,-.1478,.0006;-2.1869,-1.6128,.0003;-3.6575,.1395,-.0006;-1.3616,.5314,-.0001;.0269,.2981,.0001;-2.3893,-.4062,-.0001;.6127,-.9751,-.0009;.8618,1.4264,.0013;-4.807,-.7581,-.0002;-3.9204,1.5715,-.002;1.9998,-1.1021,-.0007;2.2447,1.2983,.0014;2.8093,.0271,.0004;-1.6152,1.5049,.0004;-.0154,-1.8515,-.0017;.4268,2.4215,.0021;-5.4236,-.5938,.8899;-4.4505,-1.7847,.0012;-5.4225,-.596,-.8915;-3.5217,2.0666,.892;-4.9983,1.728,-.0031;-3.5202,2.065,-.8963;2.4479,-2.0877,-.0014;2.8769,2.1768,.0023; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/mo #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point monuron CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 692 A 614 A 614 892 692 52 52 835.5538877583 24 24 24 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 -0.0198251152 0.000000 6.906318 0.000000 8.224732 2.287645 0.000000 5.962698 2.297563 2.329029 0.000000 4.557233 2.924447 3.687754 1.407988 0.000000 6.956305 1.223484 1.380638 1.391078 2.516690 0.000000 4.035234 2.871341 4.413275 2.483495 1.401517 3.055422 0.000000 4.021371 4.304843 4.698931 2.396830 1.403662 3.732016 2.414421 0.000000 9.389114 2.756025 1.458460 3.678763 4.947924 2.443225 5.424091 6.075154 0.000000 8.655123 3.625634 1.455957 2.762073 4.147600 2.501162 5.199480 4.784394 2.492616 0.000000 2.734405 4.217713 5.791907 3.737331 2.419290 4.443874 1.392857 2.772834 6.815490 6.495917 0.000000 2.731689 5.302211 6.014829 3.686968 2.432912 4.937479 2.798486 1.388814 7.345409 6.171134 2.412855 0.000000 1.761692 5.258412 6.467700 4.201277 2.795544 5.216542 2.414363 2.398058 7.656635 6.904592 1.389391 1.390894 0.000000 6.394686 3.169700 2.456649 1.005954 2.037827 2.061899 3.333765 2.478235 3.912629 2.306164 4.456965 3.865406 4.664712 0.000000 4.884382 2.184605 4.150792 2.736920 2.150006 2.779257 1.078230 3.393272 4.914827 5.192920 2.149978 3.876716 3.392295 3.718168 0.000000 4.868584 4.807042 4.678574 2.602156 2.160786 3.990792 3.401728 1.086020 6.123962 4.429535 3.858808 2.136906 3.377762 2.238320 4.295860 0.000000 10.035277 3.507994 2.109467 4.307860 5.594176 3.167734 6.113602 6.661622 1.095191 2.782762 7.493876 7.948077 8.304008 4.438429 5.623674 6.641376 0.000000 9.160146 2.270085 2.081159 3.860684 4.938050 2.479651 5.127507 6.207348 1.086732 3.397778 6.486261 7.370850 7.482378 4.342780 4.435606 6.440486 1.776179 0.000000 10.034559 3.506941 2.109530 4.307698 5.593772 3.167211 6.112387 6.661826 1.095200 2.783106 7.492689 7.948058 8.303370 4.439011 5.621875 6.642192 1.781360 1.776155 0.000000 8.429000 4.014384 2.128134 2.796178 4.063926 2.862386 5.209875 4.518651 3.229107 1.097005 6.428418 5.885114 6.710837 2.178376 5.333363 4.063084 3.270351 4.060603 3.726078 0.000000 9.742784 4.366369 2.078728 3.828427 5.224624 3.370732 6.228174 5.867814 2.493445 1.089167 7.548667 7.255684 7.990643 3.390417 6.135332 5.469226 2.523712 3.555134 2.523960 1.759571 0.000000 8.427721 4.013502 2.128081 2.795411 4.062902 2.861644 5.208177 4.518308 3.229348 1.096988 6.426732 5.884508 6.709612 2.178689 5.331343 4.063607 3.725944 4.060895 3.271074 1.788296 1.759578 0.000000 2.869454 4.659019 6.498881 4.622979 3.398975 5.121046 2.146045 3.855453 7.375714 7.344690 1.082624 3.392030 2.145434 5.423547 2.474527 4.941413 8.061396 6.904986 8.059800 7.327482 8.366858 7.325513 0.000000 2.871258 6.324815 6.844590 4.546707 3.413529 5.865516 3.880847 2.150267 8.225319 6.824179 3.394216 1.082362 2.150762 4.542058 4.959077 2.462261 8.795577 8.329659 8.795882 6.461071 7.887924 6.460837 4.286003 0.000000 C9H11ClN2O 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 0 187.56209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;1;3;4;2;14;15;16;17;18;19;20;21;22;23;24/rA:24nCl0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6938,-.1663,.0001;2.0533,-1.6408,-.0009;3.5263,.1095,0;1.2311,.5046,0;-.1578,.2732,-.0001;2.2573,-.4345,-.0003;-.7454,-.9992,.0009;-.9911,1.4027,-.001;4.6746,-.7897,-.0007;3.7913,1.5411,.0015;-2.1327,-1.1242,.0009;-2.3742,1.2765,-.0009;-2.9406,.0061,0;1.486,1.4777,-.0005;-.1186,-1.8764,.0015;-.5548,2.3972,-.0017;5.2913,-.6262,-.8909;4.3166,-1.8158,-.0022;5.2905,-.6286,.8905;3.3931,2.0369,-.8924;4.8693,1.6961,.0024;3.3919,2.0351,.8959;-2.5821,-2.1091,.0016;-3.0052,2.1559,-.0016; 2.5737489 0.2640080 0.2401770 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= 614 RedAO= T EigKep= 1.11D-06 NBF= 614 NBsUse= 612 1.00D-06 EigRej= 8.47D-07 NBFU= 612 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= 685 685 685 685 685 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -994.725371169013 -994.764836906270 -0.039465737256 -994.764749875654 0.000087030616 -994.765049077059 -0.000299201405 -994.765068013707 -0.000018936648 -994.765071770022 -0.000003756315 -994.765072157202 -0.000000387180 -994.765072171864 -0.000000014662 -994.765072174700 -0.000000002836 -994.765072175034 -0.000000000334 -994.765072174953 0.000000000081 -994.765072175038 -0.000000000085 -994.765072175 12 9.911803099608e+02 -4.009609863556e+03 1.188130418777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605053593 LenY= 6604574037 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. PT10084.600S 2022-09-10T22:29:34.000 -101.54710 -19.08767 -14.36041 -14.35291 -10.30569 -10.23294 -10.23101 -10.22770 -10.20554 -10.18978 -10.18908 -10.18551 -10.17695 -9.46174 -7.22557 -7.21695 -7.21670 -1.05871 -0.95834 -0.93935 -0.88620 -0.83185 -0.76329 -0.74946 -0.74043 -0.69876 -0.64060 -0.61705 -0.57902 -0.56279 -0.53384 -0.49595 -0.49386 -0.47465 -0.47057 -0.44794 -0.43936 -0.43368 -0.42696 -0.42518 -0.42408 -0.39622 -0.39574 -0.38446 -0.36652 -0.35241 -0.31245 -0.30228 -0.27582 -0.26967 -0.25689 -0.22361 -0.02799 -0.02223 -0.01990 0.00143 0.01325 0.01653 0.02420 0.02640 0.02902 0.03708 0.04502 0.05089 0.05310 0.05621 0.05752 0.06783 0.07282 0.07538 0.08099 0.08864 0.09389 0.09864 0.10408 0.10579 0.11587 0.12508 0.13046 0.13276 0.13398 0.13657 0.14125 0.14571 0.15330 0.15544 0.16582 0.16828 0.17123 0.17480 0.17694 0.18062 0.18528 0.19129 0.19660 0.20021 0.20087 0.20517 0.20830 0.21605 0.22762 0.22874 0.22912 0.23394 0.23724 0.24162 0.24212 0.24899 0.25678 0.26264 0.26632 0.26779 0.27490 0.28224 0.29122 0.29354 0.29833 0.29920 0.30167 0.30663 0.30914 0.31910 0.32731 0.34066 0.34829 0.35072 0.35179 0.36077 0.37163 0.37876 0.38330 0.38863 0.39502 0.40435 0.40703 0.40936 0.42053 0.42175 0.43646 0.44130 0.44192 0.44729 0.45076 0.45233 0.45345 0.45891 0.47500 0.48056 0.49598 0.50103 0.50233 0.51290 0.52691 0.52757 0.53910 0.54462 0.54949 0.55586 0.55813 0.55971 0.56990 0.57437 0.58392 0.58578 0.59125 0.59245 0.61090 0.61240 0.61407 0.61632 0.62436 0.63053 0.63413 0.63951 0.64228 0.65096 0.65649 0.66029 0.66753 0.67185 0.68282 0.68941 0.69439 0.69460 0.70321 0.71784 0.72168 0.73458 0.74083 0.75271 0.76068 0.76676 0.77984 0.78564 0.79021 0.81210 0.82175 0.82315 0.83529 0.83619 0.83730 0.85097 0.85612 0.85796 0.87726 0.88151 0.90208 0.90579 0.93676 0.95011 0.95174 0.97030 0.97036 0.99202 1.01058 1.01539 1.01558 1.02598 1.03083 1.03193 1.04894 1.06746 1.07878 1.08858 1.09091 1.09649 1.10102 1.10104 1.10767 1.11456 1.11559 1.13144 1.13563 1.14633 1.15479 1.16448 1.17246 1.17897 1.17923 1.18380 1.19250 1.19907 1.20982 1.21395 1.22176 1.23329 1.23883 1.25016 1.25474 1.25694 1.26833 1.27072 1.28342 1.28379 1.28822 1.28948 1.30160 1.30951 1.32064 1.32078 1.32669 1.33234 1.34101 1.35728 1.36522 1.36716 1.37390 1.38081 1.38423 1.40378 1.41283 1.42717 1.44151 1.45469 1.46854 1.47003 1.47581 1.48460 1.49315 1.49968 1.50117 1.51417 1.52276 1.52850 1.53990 1.57557 1.59427 1.59547 1.60627 1.62255 1.62859 1.65641 1.67496 1.67830 1.69874 1.70621 1.75558 1.75917 1.77713 1.79746 1.81271 1.82744 1.84529 1.85912 1.86448 1.89558 1.89685 1.91528 1.91703 1.93050 1.94204 1.98349 1.98743 2.00259 2.00801 2.00890 2.01570 2.03526 2.06540 2.07048 2.08376 2.10003 2.10225 2.11699 2.12570 2.12905 2.14100 2.14984 2.18298 2.20993 2.23884 2.25429 2.27120 2.27238 2.31815 2.34170 2.36440 2.36460 2.38923 2.40577 2.41666 2.43490 2.43999 2.45799 2.47072 2.49599 2.51524 2.53711 2.54474 2.56453 2.59994 2.61560 2.62897 2.64671 2.66207 2.71225 2.72685 2.73983 2.75219 2.77646 2.79622 2.79986 2.80434 2.80915 2.81933 2.83235 2.85227 2.85675 2.87215 2.87601 2.87846 2.88043 2.88681 2.90405 2.90660 2.91090 2.91778 2.93002 2.94738 2.95237 2.96978 2.98257 2.98622 2.99029 3.01183 3.03787 3.07528 3.07724 3.09387 3.13272 3.16435 3.17113 3.20918 3.21825 3.22796 3.22889 3.24517 3.24936 3.25002 3.28194 3.29329 3.30069 3.32513 3.33710 3.35255 3.35404 3.36306 3.37209 3.38555 3.39249 3.41601 3.42039 3.43227 3.46404 3.47766 3.51409 3.52700 3.53996 3.55482 3.57190 3.59002 3.59380 3.61923 3.64527 3.65927 3.66798 3.69218 3.69809 3.70975 3.71193 3.72210 3.75111 3.75825 3.76950 3.78822 3.82137 3.82281 3.84352 3.85470 3.91086 3.92079 3.96221 3.99475 4.00721 4.01351 4.04963 4.05886 4.07959 4.10385 4.13191 4.17472 4.17489 4.18737 4.20645 4.23514 4.24499 4.25553 4.25888 4.26883 4.27330 4.27642 4.29366 4.29856 4.32656 4.33530 4.34064 4.34496 4.36760 4.38150 4.38737 4.40632 4.41753 4.42563 4.46970 4.47978 4.48486 4.50136 4.51110 4.52241 4.54249 4.55183 4.56594 4.64192 4.67673 4.67839 4.69818 4.71308 4.74185 4.76788 4.77662 4.79788 4.80436 4.84281 4.87481 4.93215 4.96386 4.97964 5.00385 5.05220 5.09908 5.12777 5.16112 5.18132 5.19953 5.21546 5.25880 5.27310 5.33381 5.35681 5.37390 5.40850 5.43875 5.50839 5.60847 5.65953 5.67112 5.70840 5.74079 5.76229 5.79824 5.84834 5.86557 5.87695 5.88685 5.98067 5.98933 6.03344 6.09063 6.17952 6.32050 6.41019 6.47535 6.61764 6.90760 7.03002 7.07468 7.10153 7.11068 7.14584 7.17767 7.21023 7.23159 7.25863 7.27879 7.30503 7.31470 7.33609 7.34781 7.36821 7.37858 7.41404 7.41602 7.42909 7.46425 7.50570 7.59644 7.60985 7.64273 7.64285 7.75432 7.85126 7.88353 7.89790 7.90704 7.92554 7.94430 7.94742 7.97657 8.01629 8.03691 8.09243 8.15634 8.25317 8.27390 8.29428 8.29500 8.42630 8.45181 8.59455 9.37421 10.03926 10.33805 10.52606 10.53793 10.63856 10.78989 10.87524 11.09995 11.28993 11.38163 11.49961 14.41229 14.54416 14.69425 14.91118 15.12569 23.95937 24.35496 24.37470 24.94903 24.97076 25.19873 25.35891 25.41529 25.78951 26.04388 27.10559 28.09336 36.07795 36.13369 50.49516 216.04756 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 Cl O N N C C C C C C C C C H H H H H H H H H H H -0.220743 -0.803632 -0.691025 -0.843322 0.301341 1.301381 -0.273573 -0.166843 -0.237191 -0.236292 -0.228206 -0.678337 1.001099 0.234977 0.190888 0.118204 0.142239 0.188822 0.142238 0.160849 0.149641 0.160956 0.142706 0.143823 -0.00000 4.3619 3.8605 0.0017 5.8250 -78.6798 -80.5654 -87.5060 7.7200 0.0058 -0.0074 3.5706 1.6850 -5.2556 7.7200 0.0058 -0.0074 128.5430 11.3736 0.0015 -5.9506 17.9510 0.0106 7.8549 -1.5848 0.0009 0.0139 -4699.6134 -608.3280 -110.8906 27.5186 0.0527 23.7594 -0.0419 0.0015 0.0136 -885.0204 -850.6805 -130.3804 0.0019 0.0086 1.5155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-10T00:00:00.000 0 Single Point monuron CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-994.7650722 RMSD=6.160e-09 Dipole=-1.713978,1.5212607,-0.0007768 Quadrupole=2.6385737,1.2688199,-3.9073936,-5.741568,0.004803,0.0051087 PG=C01 [X(C9H11Cl1N2O1)] 0 4.562247649 -0.147763391 0.0006308366 0 -2.1868835011 -1.6128444054 0.0003322774 0 -3.6574660742 0.1394989523 -0.0005685071 0 -1.3616453285 0.5313985529 -0.0001291822 0 0.0268768336 0.2980855475 0.0001213398 0 -2.3892548042 -0.4062133509 -0.0001345893 0 0.6127390235 -0.9751053359 -0.0008595931 0 0.8617981692 1.4264344341 0.0012647459 0 -4.8070090727 -0.7580847347 -0.0002255591 0 -3.9203946383 1.5715172381 -0.0020286189 0 1.999792684 -1.1021172274 -0.0006885014 0 2.2446860274 1.2982771081 0.001413499 0 2.8092574407 0.0271182656 0.0004308367 0 -1.6151945551 1.5048743067 0.0003606317 0 -0.0153549542 -1.8515053882 -0.0016697887 0 0.4268149697 2.4215364163 0.0020554407 0 -5.4235961717 -0.5938136511 0.8898751658 0 -4.4504567222 -1.7846589515 0.0012259919 0 -5.4225201501 -0.596008224 -0.8914836284 0 -3.5216848733 2.0666226738 0.8920184317 0 -4.9982590682 1.7280137586 -0.003058036 0 -3.520182261 2.0650090069 -0.8962766805 0 2.4478774029 -2.0876600324 -0.0014347038 0 2.8768850853 2.1768161812 0.0023010006