Gaussian 16 GINC-CIBELES2-049 APULGAR Optimization pyribencarb CONF133 gas EM64L-G16RevC.01 17-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 95 95 678 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H20ClN3O3)] C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5322,.5431,-1.6797;2.5334,-2.1637,1.1587;-3.0211,4.2082,1.693;-2.3397,2.393,2.8949;-4.0481,2.2479,1.3644;1.3621,-1.8495,.4593;4.7487,-2.6281,-1.7049;-2.9862,.1588,.5616;-.7142,-.7536,.4528;-1.7892,-.2246,1.1772;-4.0853,.7884,1.3941;-3.0788,.0091,-.8249;-.8588,-.9124,-.9371;.5495,-1.1182,1.1411;-2.0329,-.5329,-1.5742;.8037,-.6309,2.5452;4.0943,-1.9717,-.7393;3.4174,-2.862,.284;5.3988,-1.9164,-2.6405;4.052,-.5776,-.6519;5.4049,-.516,-2.6362;4.721,.1581,-1.6262;-3.0644,2.8997,2.0535;6.119,-2.7116,-3.7004;-2.0421,4.9869,2.3955;-1.712,-.07,2.2465;-5.0709,.4728,1.0471;-3.9767,.4804,2.4355;-.0357,-1.3217,-1.5112;-2.1395,-.64,-2.6478;-4.4166,2.7134,.5467;.4828,.4084,2.6574;.2338,-1.2294,3.2656;1.8595,-.7183,2.797;4.1698,-3.3061,.9449;2.8896,-3.6727,-.2291;3.5059,-.0992,.1516;5.9347,.029,-3.4111;4.7101,1.2442,-1.6002;5.4152,-3.3617,-4.2302;6.6148,-2.0651,-4.4291;6.8708,-3.362,-3.2414;-1.0372,4.5893,2.2293;-2.1248,5.9957,1.9905;-2.2447,4.989,3.4699; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3673531/Gau-9592.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3673531/" oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CON chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CONF13 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq geom=check gues 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,71=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 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=2,14=-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 pyribencarb CONF133 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7687 1.3999 1.4262 1.3579 1.4347 1.2207 1.4603 1.3665 1.0105 1.2884 1.3384 1.3434 1.3996 1.5157 1.3976 1.4 1.4064 1.4845 1.0831 1.0915 1.0914 1.3961 1.3886 1.0838 1.5078 1.0842 1.0934 1.0963 1.0889 1.5159 1.3975 1.0954 1.095 1.4004 1.5081 1.3922 1.0829 1.3936 1.0854 1.0864 1.0948 1.0931 1.0949 1.0934 1.0902 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 108.7924 114.5048 118.9991 117.8792 116.8012 112.9999 118.6385 119.4959 117.623 122.7754 118.3646 120.4317 121.1989 122.1806 117.1328 120.6653 112.6762 107.7879 107.4001 111.0998 109.5539 108.1529 120.1014 118.2578 121.6278 120.6297 119.214 120.1496 115.5283 124.744 119.7277 119.5534 119.7416 120.6991 110.6839 110.3547 110.6607 107.3954 109.6963 107.9549 114.6635 123.3058 122.0181 113.776 104.728 110.5496 109.7955 109.4927 108.2843 121.9879 116.1814 121.8303 117.9619 120.1519 121.885 118.9373 120.1324 120.9302 119.1669 120.4448 120.3883 124.3363 110.4094 125.2397 110.2634 111.9159 110.2732 108.671 106.9469 108.6211 110.8192 105.5777 110.8382 110.4728 108.6826 110.4405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 39 -174.5547 74.9187 -165.1838 -48.7619 -0.459 178.2111 59.7751 179.4101 -60.9834 -73.1659 163.8919 47.569 78.0504 -44.8918 -161.2147 167.4845 -13.8601 15.9639 -165.3806 -179.874 0.1817 -178.7776 -0.0455 -0.3051 179.9078 -176.9739 1.3585 -0.607 177.7255 95.0829 -143.8458 -24.4111 -81.0884 39.9829 159.4176 -177.129 1.5403 -0.8901 177.7792 -0.6378 -178.9125 178.5736 0.2989 1.0022 -179.932 -178.2029 0.863 165.7901 -14.2626 -15.0212 164.9261 177.4899 -1.6342 -1.2031 179.6728 -0.1102 179.0054 -179.1673 -0.0518 138.6957 -102.5591 16.8668 -41.2465 77.4987 -163.0754 -169.3606 73.6501 -45.1083 11.8892 -105.1002 136.1415 0.3556 179.9661 178.9966 -1.3929 0.3325 -179.5744 -179.8923 0.2007 58.3749 179.4638 -59.504 -121.4126 -0.3237 120.7085 -0.3137 179.672 -179.9171 0.0686 -0.0088 -179.9946 179.8974 -0.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 703 A 678 A 1077 703 2198.6922547502 45 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= 678 RedAO= T EigKep= 1.36D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 9.07D-07 NBFU= 675 Berny optimization. local minimum Step number 17 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00119 0.00353 0.00437 0.00663 0.00826 0.01105 0.01234 0.01283 0.01311 0.01477 0.01504 0.01517 0.01557 0.01773 0.02015 0.02108 0.02121 0.02125 0.02130 0.02147 0.02149 0.02161 0.02168 0.02182 0.02183 0.02185 0.02241 0.02305 0.02395 0.03681 0.05599 0.05817 0.06619 0.07080 0.07180 0.07260 0.07318 0.07378 0.07928 0.10016 0.10157 0.10657 0.12024 0.13321 0.14244 0.15045 0.15838 0.15968 0.15978 0.15994 0.16000 0.16000 0.16000 0.16002 0.16004 0.16018 0.16027 0.16046 0.16060 0.16073 0.16210 0.21681 0.22078 0.22360 0.23092 0.23447 0.23482 0.23845 0.24239 0.24622 0.24756 0.24919 0.24984 0.24997 0.24998 0.25010 0.25112 0.25277 0.26833 0.27626 0.28158 0.28730 0.31013 0.31570 0.31694 0.32879 0.34049 0.34128 0.34216 0.34248 0.34266 0.34340 0.34367 0.34402 0.34431 0.34468 0.34694 0.34745 0.34810 0.34934 0.35239 0.35406 0.35516 0.35605 0.35806 0.35994 0.37831 0.39290 0.41579 0.41709 0.41970 0.42277 0.43262 0.44517 0.45249 0.45508 0.45843 0.45942 0.46509 0.46972 0.49801 0.51076 0.54273 0.55051 0.55859 0.56431 0.76178 0.95407 -2.87044686e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.34122 2.64312 2.69530 2.56378 2.71603 2.29656 2.75920 2.57559 1.90696 2.42684 2.52446 2.53323 2.64081 2.86245 2.63672 2.64258 2.65265 2.80592 2.04520 2.06000 2.05925 2.63240 2.62122 2.04501 2.84694 2.04572 2.06191 2.06957 2.05619 2.86300 2.63656 2.06554 2.06577 2.64307 2.84647 2.62777 2.04310 2.62955 2.04775 2.04961 2.06611 2.06287 2.06622 2.06252 2.05631 2.06250 1.90663 2.01206 2.09065 2.06629 2.04522 1.97446 2.07821 2.09136 2.05267 2.13805 2.06596 2.10223 2.11496 2.13212 2.04772 2.10320 1.97016 1.87917 1.87947 1.93528 1.91176 1.88523 2.09546 2.06389 2.12371 2.10534 2.08326 2.09453 2.01682 2.17271 2.09363 2.08638 2.09094 2.10579 1.93500 1.92356 1.93033 1.88013 1.91502 1.87826 1.99944 2.14716 2.13642 1.98913 1.83068 1.92403 1.91163 1.91174 1.89315 2.12452 2.03148 2.12718 2.05936 2.09966 2.12415 2.07589 2.09752 2.10977 2.08120 2.10111 2.10088 2.16856 1.92925 2.18523 1.92202 1.95223 1.92213 1.89809 1.86956 1.89768 1.93096 1.83927 1.93085 1.92914 1.90450 1.92873 -3.05535 1.33580 -2.85675 -0.82208 -0.01597 3.10785 1.05093 3.13645 -1.06176 -1.30908 2.83227 0.80336 1.39941 -0.74243 -2.77134 2.94909 -0.21048 0.23550 -2.92408 -3.13669 -0.00236 -3.12277 -0.00003 -0.00506 3.13965 -3.10772 0.01592 -0.01513 3.10850 1.73417 -2.43882 -0.35981 -1.35593 0.75427 2.83328 -3.10225 0.02152 -0.01107 3.11270 0.00097 -3.12210 3.13329 0.01022 0.00751 3.13745 -3.12474 0.00520 2.79974 -0.33494 -0.35139 2.79711 3.11043 -0.01828 -0.01365 3.14082 -0.00137 3.12724 -3.13123 -0.00263 2.51836 -1.68478 0.39001 -0.63079 1.44926 -2.75914 -3.01508 1.22374 -0.85057 0.14523 -1.89913 2.30974 0.00482 3.14136 3.12611 -0.02054 0.00518 -3.13530 -3.13970 0.00300 1.02468 3.13749 -1.03334 -2.11379 -0.00098 2.11137 -0.00451 3.13721 -3.14097 0.00076 -0.00020 3.14126 3.14027 -0.00145 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 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0.00000 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00004 0.00009 -0.00001 0.00012 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00046 0.00052 0.00047 0.00032 0.00038 0.00033 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00004 0.00004 0.00007 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00015 -0.00017 -0.00016 0.00003 0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00037 0.00035 0.00035 0.00016 0.00018 -0.00020 -0.00019 0.00007 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00021 -0.00021 -0.00018 -0.00019 -0.00019 -0.00016 0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00000 0.00004 0.00002 0.00002 -0.00000 -0.00004 0.00005 -0.00001 0.00008 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00040 0.00045 0.00040 0.00031 0.00035 0.00031 0.00027 0.00029 0.00029 0.00029 0.00032 0.00032 -0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00008 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 3.34121 2.64315 2.69529 2.56378 2.71601 2.29655 2.75919 2.57554 1.90695 2.42682 2.52445 2.53323 2.64082 2.86244 2.63671 2.64257 2.65265 2.80593 2.04520 2.05999 2.05925 2.63241 2.62121 2.04501 2.84694 2.04571 2.06190 2.06957 2.05619 2.86300 2.63656 2.06554 2.06576 2.64307 2.84647 2.62776 2.04311 2.62955 2.04775 2.04961 2.06611 2.06287 2.06622 2.06251 2.05630 2.06250 1.90661 2.01207 2.09069 2.06633 2.04529 1.97445 2.07822 2.09134 2.05268 2.13807 2.06596 2.10222 2.11496 2.13213 2.04771 2.10321 1.97013 1.87917 1.87946 1.93531 1.91176 1.88523 2.09547 2.06388 2.12370 2.10534 2.08327 2.09452 2.01682 2.17269 2.09365 2.08639 2.09094 2.10578 1.93504 1.92355 1.93032 1.88015 1.91501 1.87824 1.99946 2.14716 2.13641 1.98913 1.83067 1.92405 1.91163 1.91174 1.89316 2.12452 2.03148 2.12719 2.05937 2.09965 2.12415 2.07590 2.09752 2.10977 2.08119 2.10111 2.10088 2.16856 1.92925 2.18522 1.92202 1.95223 1.92213 1.89810 1.86956 1.89767 1.93096 1.83927 1.93085 1.92913 1.90450 1.92873 -3.05535 1.33564 -2.85692 -0.82224 -0.01593 3.10790 1.05095 3.13646 -1.06174 -1.30909 2.83224 0.80332 1.39978 -0.74208 -2.77099 2.94926 -0.21031 0.23529 -2.92427 -3.13663 -0.00239 -3.12274 -0.00002 -0.00507 3.13964 -3.10771 0.01592 -0.01514 3.10849 1.73396 -2.43903 -0.35999 -1.35612 0.75408 2.83311 -3.10221 0.02156 -0.01105 3.11272 0.00094 -3.12213 3.13328 0.01021 0.00755 3.13747 -3.12472 0.00520 2.79971 -0.33489 -0.35140 2.79718 3.11041 -0.01831 -0.01367 3.14079 -0.00138 3.12723 -3.13122 -0.00262 2.51876 -1.68433 0.39041 -0.63048 1.44961 -2.75884 -3.01481 1.22403 -0.85028 0.14553 -1.89882 2.31006 0.00482 3.14134 3.12608 -0.02059 0.00518 -3.13529 -3.13970 0.00301 1.02460 3.13741 -1.03342 -2.11387 -0.00106 2.11129 -0.00452 3.13721 -3.14096 0.00076 -0.00020 3.14127 3.14027 -0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001138 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.373507e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7681 1.3987 1.4263 1.3567 1.4373 1.2153 1.4601 1.3629 1.0091 1.2842 1.3359 1.3405 1.3975 1.5147 1.3953 1.3984 1.4037 1.4848 1.0823 1.0901 1.0897 1.393 1.3871 1.0822 1.5065 1.0825 1.0911 1.0952 1.0881 1.515 1.3952 1.093 1.0932 1.3987 1.5063 1.3906 1.0812 1.3915 1.0836 1.0846 1.0933 1.0916 1.0934 1.0914 1.0882 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 109.2417 115.2827 119.7856 118.39 117.1823 113.1282 119.0728 119.8263 117.6095 122.5014 118.371 120.4487 121.1781 122.1618 117.3256 120.5046 112.8821 107.6687 107.6857 110.8834 109.536 108.0154 120.0611 118.2519 121.6794 120.6271 119.362 120.0075 115.5556 124.4871 119.956 119.5408 119.8022 120.6528 110.8675 110.212 110.6 107.7237 109.7225 107.6166 114.5596 123.0234 122.4078 113.9687 104.8905 110.239 109.5282 109.5348 108.4697 121.7262 116.3951 121.8785 117.9926 120.3018 121.7049 118.9399 120.1791 120.881 119.2439 120.3845 120.3716 124.2491 110.538 125.2043 110.1235 111.8548 110.1299 108.7527 107.118 108.7288 110.6358 105.3826 110.6296 110.5314 109.1198 110.5079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 -175.0588 76.5356 -163.6798 -47.1015 -0.9149 178.0666 60.2137 179.7054 -60.8342 -75.0049 162.2769 46.0289 80.1804 -42.5379 -158.7858 168.9706 -12.0598 13.493 -167.5373 -179.7192 -0.1351 -178.9216 -0.0016 -0.2902 179.8885 -178.059 0.9119 -0.8669 178.104 99.3606 -139.7339 -20.6155 -77.689 43.2165 162.3349 -177.7459 1.2329 -0.6343 178.3445 0.0558 -178.8831 179.5242 0.5853 0.4302 179.7626 -179.0341 0.2982 160.4135 -19.1908 -20.1332 160.2624 178.2148 -1.0475 -0.7818 179.9559 -0.0782 179.1776 -179.4063 -0.1504 144.2913 -96.5306 22.3457 -36.1418 83.0364 -158.0873 -172.7514 70.1151 -48.7342 8.3212 -108.8123 132.3384 0.2764 179.9864 179.1129 -1.1771 0.2969 -179.6395 -179.8916 0.172 58.7097 179.7647 -59.2063 -121.1113 -0.0563 120.9727 -0.2585 179.749 -179.9642 0.0433 -0.0115 179.981 179.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0446128166 0.000000 8.081233 0.000000 5.204963 8.469966 0.000000 5.399674 6.893893 2.281241 0.000000 3.522359 7.925979 2.237293 2.298326 0.000000 6.711413 1.399918 7.578312 6.134710 6.846777 0.000000 9.807747 3.650037 10.892664 9.829262 10.515624 4.093694 0.000000 2.749759 6.018058 4.204676 3.294567 2.477185 4.790814 8.528315 0.000000 4.561360 3.610253 5.610643 4.301984 4.577608 2.347837 6.165435 2.450762 0.000000 4.034310 4.737642 4.629674 3.178923 3.354276 3.617509 7.538331 1.399620 1.400026 0.000000 3.115803 7.251050 3.594000 2.806091 1.460274 6.124278 9.965680 1.515727 3.824629 2.519006 0.000000 1.768698 6.336600 4.896521 4.479557 3.277912 4.982494 8.306517 1.397620 2.793809 2.392951 2.558194 0.000000 4.020411 4.179160 6.149298 5.272880 5.045369 2.785804 5.914140 2.814145 1.406422 2.410185 4.328670 2.406239 0.000000 6.044907 2.242610 6.436224 4.873605 5.702505 1.288420 5.292667 3.803684 1.484505 2.503844 5.018017 4.277921 2.518894 0.000000 2.723181 5.565882 5.842061 5.350551 4.519881 4.170668 7.099010 2.439072 2.428238 2.779362 3.843088 1.396148 1.388621 3.792661 0.000000 6.906507 2.695189 6.226781 4.375758 5.763830 2.479488 6.133093 4.349905 2.587890 2.959610 5.219325 5.180805 3.869069 1.507815 5.002518 0.000000 9.034646 2.464831 9.733267 8.582213 9.408961 2.985972 1.338417 7.507648 5.101626 6.429638 8.892397 7.442022 5.068965 4.102411 6.348927 4.838781 0.000000 8.868382 1.426222 9.665866 8.220522 9.111139 2.297879 2.404712 7.085858 4.641633 5.904454 8.417179 7.188470 4.855791 3.464184 6.211575 4.113710 1.515912 0.000000 10.276095 4.765014 11.277650 10.444929 11.073591 5.089985 1.343364 9.212441 6.949114 8.312909 10.655627 8.881112 6.562615 6.201102 7.634206 7.046945 2.306397 3.656918 0.000000 8.717905 2.846102 8.856172 7.890407 8.812525 3.176168 2.408050 7.179976 4.895782 6.131069 8.501058 7.157024 4.930537 3.971772 6.154571 4.558098 1.397545 2.549035 2.749692 0.000000 10.039080 5.035992 10.585747 9.951606 10.630267 5.263447 2.399742 9.005127 6.858722 8.147495 10.392706 8.690785 6.502183 6.181062 7.513216 6.930468 2.726714 4.240457 1.400369 2.402378 0.000000 9.261384 4.234671 9.346706 8.676934 9.497775 4.434179 2.787472 8.011751 5.890287 7.098476 9.331152 7.842278 5.723250 5.166127 6.789326 5.776617 2.390780 3.803952 2.406607 1.392175 1.393618 0.000000 4.652372 7.601011 1.357941 1.220692 1.366485 6.685135 10.282337 3.121629 4.629498 3.486499 2.436071 4.079337 5.323596 5.480593 5.099730 5.260197 9.098223 8.851199 10.809956 8.369875 10.265959 9.037131 0.000000 11.319194 6.063567 12.669417 11.878748 12.394259 6.377585 2.422156 10.455068 8.232595 9.618473 11.930252 10.013470 7.717679 7.549714 8.701704 8.461051 3.662646 4.816282 1.508127 4.256747 2.542277 3.806841 12.203657 0.000000 6.523414 8.578840 1.434658 2.658234 3.548105 7.878678 10.996141 5.250239 6.204037 5.357972 4.775382 6.018639 6.878077 6.749971 6.799018 6.299263 9.793063 9.791350 11.330646 8.797050 10.538381 9.232045 2.349114 12.768317 0.000000 4.872819 4.857006 4.508192 2.623184 3.407108 3.976288 7.993565 2.124812 2.163339 1.083126 2.663812 3.362693 3.401874 2.726708 3.861985 2.594697 6.800300 6.160982 8.823580 6.471662 8.642321 7.512242 3.268930 10.181724 5.069879 0.000000 2.780355 8.049171 4.309519 3.815881 2.073095 6.864571 10.658911 2.163347 4.564826 3.357524 1.091534 2.772675 4.857698 5.842002 4.136698 6.162219 9.652295 9.151781 11.354359 9.339031 11.148375 10.155130 3.305818 12.565503 5.600738 3.607669 0.000000 4.152947 7.141661 3.919376 2.559135 2.068008 6.151170 10.145796 2.143789 4.012152 2.620216 1.091371 3.414419 4.799507 4.971670 4.569773 4.909087 9.012915 8.394873 10.927522 8.666717 10.711172 9.604778 2.613721 12.237664 4.904394 2.338287 1.767717 0.000000 4.870741 3.799716 7.054020 6.206544 6.091782 2.472953 4.963338 3.897916 2.154183 3.392018 5.412231 3.391486 1.083783 2.723752 2.148167 4.199565 4.251502 4.185697 5.582429 4.242884 5.613834 4.982932 6.300811 6.678679 7.686714 4.300789 5.926028 5.861312 0.000000 2.839344 6.216736 6.566972 6.321502 5.299073 4.835170 7.231130 3.414004 3.414454 3.863471 4.707825 2.150959 2.154310 4.670757 1.084212 5.969119 6.654051 6.664342 7.645688 6.505654 7.545481 6.981963 5.957119 8.579191 7.556861 4.945909 4.845979 5.519994 2.486489 0.000000 3.111341 8.512596 2.344356 3.151270 1.010461 7.363550 10.844541 2.927860 5.073130 3.991631 2.129177 3.314282 5.292096 6.300579 4.551845 6.513851 9.799991 9.619120 11.310919 9.164377 10.817713 9.733849 2.033098 12.588408 3.771622 4.236961 2.387154 2.957591 6.301526 5.160961 0.000000 6.631659 3.614783 5.258017 3.458605 5.058168 3.271475 6.815156 4.060648 2.764607 2.784501 4.754767 4.997067 4.057670 2.152635 5.012076 1.093450 5.499505 4.994011 7.592013 4.966128 7.287168 6.031090 4.376618 9.051047 5.235152 2.283637 5.782803 4.465650 4.543008 6.010077 5.811450 0.000000 7.093122 3.255829 6.529606 4.458956 5.834475 3.087565 6.859006 4.427995 3.006140 3.076240 5.121366 5.407319 4.353962 2.150680 5.389483 1.096332 5.611914 4.657342 7.876012 5.509158 7.879116 6.781652 5.421952 9.238909 6.676785 2.483717 5.996567 4.619611 4.785298 6.399124 6.675681 1.764756 0.000000 7.904811 2.286409 7.022108 5.227145 6.763911 2.644226 5.679925 5.408086 3.481460 4.022462 6.291155 6.167172 4.622841 2.148947 5.855976 1.088949 4.367016 3.652114 6.597632 4.089257 6.490796 5.340572 6.155338 8.020779 6.923357 3.671369 7.246454 5.968997 4.745189 6.756102 7.498694 1.784394 1.767429 0.000000 9.870627 2.007077 10.427537 8.868802 9.927548 3.200054 2.795681 7.959943 5.532715 6.712565 9.225660 8.164817 5.878642 4.234579 7.246310 4.587838 2.150022 1.095395 4.036893 3.163581 4.704644 4.349165 9.595574 5.072584 10.462552 6.838247 9.984009 9.106293 5.258954 7.734547 10.493780 5.506656 5.019004 3.932490 0.000000 8.657921 2.080745 10.036873 8.596328 9.258680 2.476052 2.593329 7.059037 4.687566 5.979731 8.437081 7.037857 4.708574 3.725382 5.991459 4.615165 2.145877 1.094996 3.898186 3.333130 4.699506 4.470043 9.157315 4.837625 10.305205 6.346784 9.065440 8.455363 3.965899 6.351328 9.734690 5.547842 5.023472 4.352760 1.775253 0.000000 8.269113 2.494422 7.970727 6.921597 8.002692 2.784577 3.374309 6.510214 4.281199 5.394976 7.743270 6.657629 4.571409 3.279931 5.817630 3.648877 2.155478 2.767404 3.831562 1.082882 3.398756 2.168738 7.468647 5.337654 7.853935 5.622836 8.642387 7.844876 4.099117 6.324620 8.416316 3.959242 4.656322 3.176822 3.369531 3.646119 0.000000 10.621573 6.104035 11.123128 10.668638 11.286450 6.278248 3.373089 9.766351 7.729812 8.987475 11.138496 9.377175 7.290985 7.144142 8.195810 7.889256 3.811610 5.324327 2.159933 3.394912 1.085439 2.162261 10.912685 2.761984 11.042020 9.512609 11.882525 11.516149 6.409321 8.137748 11.402641 8.166562 8.869166 7.463661 5.762959 5.753252 4.313712 0.000000 9.269260 4.895287 8.910828 8.439570 9.300676 5.002165 3.873912 8.067578 6.134326 7.218919 9.302319 7.924286 6.008685 5.514257 6.973303 5.996786 3.385682 4.699257 3.397916 2.156695 2.157399 1.086447 8.748386 4.695143 8.692868 7.600557 10.162264 9.608946 5.395835 7.180945 9.490318 6.057712 7.059259 5.595843 5.241625 5.419433 2.514741 2.501122 0.000000 10.986580 6.227395 12.789101 12.001009 12.341888 6.380140 2.712953 10.292741 8.142720 9.538645 11.794788 9.752307 7.497193 7.586854 8.398268 8.638909 3.982937 4.961815 2.148650 4.734408 3.261787 4.433094 12.271753 1.094798 13.008136 10.177470 12.349604 12.140933 6.424023 8.184540 12.505702 9.272614 9.358520 8.307437 5.323157 4.741838 5.787057 3.526703 5.350613 0.000000 11.773624 6.920323 13.026362 12.397572 12.878812 7.178682 3.349773 11.046851 8.903266 10.268660 12.511773 10.547922 8.329352 8.289280 9.234727 9.190629 4.469526 5.750838 2.167937 4.800850 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5.263147 4.842761 7.336673 3.408661 3.408859 3.857558 4.698275 2.147402 2.151058 4.665472 1.082546 5.954653 6.687031 6.684005 7.762392 6.466311 7.604882 6.963024 5.942768 8.755749 7.566257 4.939287 4.845370 5.516894 2.480228 0.000000 3.029203 8.620577 2.343388 3.147374 1.009120 7.457301 11.092369 2.950996 5.140577 4.054922 2.133391 3.303115 5.332103 6.393620 4.556484 6.622947 10.011300 9.739655 11.627038 9.410712 11.169766 10.057033 2.032864 12.926321 3.775654 4.320790 2.380022 2.956628 6.342744 5.145933 0.000000 6.605081 3.642697 5.460416 3.624135 5.133456 3.284712 6.892434 4.047435 2.743696 2.778394 4.764842 4.968222 4.018585 2.152034 4.972448 1.091115 5.572255 5.031045 7.693193 5.062920 7.403804 6.148504 4.529997 9.150894 5.515643 2.302884 5.775528 4.462138 4.500309 5.963432 5.915785 0.000000 7.157082 3.173744 6.744237 4.668782 5.957655 3.040896 6.798877 4.496174 3.047670 3.140120 5.197905 5.468675 4.391831 2.146884 5.439675 1.095169 5.552321 4.569999 7.834361 5.476991 7.855536 6.766008 5.609464 9.192225 6.952998 2.544735 6.046952 4.688273 4.809787 6.444753 6.816280 1.765639 0.000000 7.886747 2.306217 7.218796 5.396516 6.839303 2.647589 5.669279 5.409091 3.470551 4.031173 6.312854 6.149351 4.589133 2.146413 5.823954 1.088087 4.358489 3.667500 6.581540 4.071057 6.466159 5.314296 6.306509 8.004232 7.204387 3.699482 7.246613 5.988041 4.700733 6.713747 7.598773 1.782067 1.761992 0.000000 9.859736 2.007552 10.694655 9.055380 9.993580 3.199657 2.760156 7.936369 5.528844 6.690510 9.194774 8.154051 5.892360 4.230659 7.253754 4.577371 2.144096 1.093034 4.008025 3.184097 4.694266 4.358762 9.773883 5.027685 10.851833 6.801459 9.900629 9.048706 5.295225 7.750535 10.604298 5.542228 4.909815 3.959852 0.000000 8.629142 2.075583 10.243100 8.739677 9.281160 2.466555 2.611446 7.012620 4.672657 5.936099 8.374686 7.011749 4.725652 3.712485 5.996298 4.599277 2.144272 1.093157 3.908103 3.315345 4.695422 4.454317 9.287480 4.855029 10.622187 6.284047 8.949009 8.370295 4.025840 6.372441 9.798398 5.559466 4.934365 4.371396 1.773919 0.000000 8.244847 2.501272 8.339850 7.189764 8.161746 2.761936 3.367370 6.522697 4.252878 5.415831 7.799453 6.626997 4.477563 3.265639 5.737876 3.663401 2.153532 2.774386 3.827952 1.081164 3.393480 2.163974 7.739747 5.332251 8.345750 5.681472 8.662233 7.890130 3.946373 6.213629 8.620971 4.052206 4.633163 3.160614 3.411980 3.622543 0.000000 10.784888 6.107324 11.668886 11.032788 11.600599 6.320193 3.365612 9.913654 7.810526 9.111945 11.327836 9.509525 7.346003 7.194177 8.283048 7.921495 3.808396 5.319805 2.157376 3.390425 1.083622 2.158318 11.322527 2.760207 11.696901 9.647989 12.043183 11.667753 6.409492 8.205206 11.796184 8.290459 8.852416 7.433465 5.749972 5.747975 4.305589 0.000000 9.337567 4.898157 9.429315 8.791951 9.583779 5.011448 3.862609 8.166920 6.161484 7.311735 9.462869 7.974073 5.962717 5.535230 6.950905 6.027349 3.380441 4.697317 3.392870 2.153074 2.153786 1.084609 9.136063 4.688985 9.332123 7.732070 10.294665 9.747782 5.266787 7.112236 9.839084 6.183928 7.059301 5.562698 5.258438 5.396842 2.507401 2.496065 0.000000 11.205612 6.239341 13.263902 12.329218 12.609457 6.455928 2.712506 10.450740 8.270404 9.667785 11.954192 9.940963 7.664599 7.667864 8.595782 8.682689 3.980460 4.954028 2.144177 4.727512 3.254947 4.424339 12.631975 1.093340 13.582795 10.281774 12.469774 12.253992 6.596779 8.407041 12.848224 9.385868 9.334499 8.313359 5.270222 4.756216 5.779249 3.520182 5.339951 0.000000 11.987837 6.922641 13.546423 12.743935 13.176317 7.239554 3.345830 11.206603 9.013150 10.397091 12.689796 10.725011 8.458028 8.353880 9.399436 9.219035 4.466611 5.743296 2.164426 4.795500 2.657042 4.042289 13.053248 1.091624 13.710188 10.971888 13.297447 13.006003 7.410770 9.222943 13.391134 9.802627 9.993688 8.732058 5.991619 5.851831 5.867205 2.423999 4.745254 1.776071 0.000000 12.317056 6.280503 13.836567 12.757291 13.330402 6.850450 2.716002 11.240161 8.909566 10.293109 12.704893 10.912939 8.545271 8.050014 9.632419 8.811471 3.982003 4.948314 2.144299 4.726104 3.254283 4.423011 13.198377 1.093396 13.998907 10.758448 13.321123 12.888684 7.529213 9.597143 13.662417 9.543164 9.448227 8.241322 4.928355 5.026161 5.777780 3.520378 5.338386 1.759161 1.775851 0.000000 6.554699 8.115937 2.088694 2.658210 3.919447 7.449434 10.602619 5.193551 5.856244 5.164318 4.974798 5.898343 6.500069 6.330676 6.522386 5.856669 9.368369 9.338601 10.976091 8.371500 10.196269 8.857698 2.658886 12.438778 1.091436 4.937068 5.902830 5.087091 7.232530 7.264311 4.229427 4.783543 6.351911 6.387721 9.998150 9.856535 7.387720 10.732359 8.332179 12.721241 12.782253 13.066682 0.000000 6.889939 9.806384 2.019781 3.727997 4.254423 9.040416 12.191961 6.117939 7.247950 6.429972 5.603626 6.681284 7.730485 7.920122 7.475318 7.550816 10.996087 11.006938 12.503713 9.980817 11.674950 10.373080 3.239487 13.934818 1.088151 6.281141 6.320378 5.842259 8.516617 8.094782 4.247347 6.491694 7.986385 8.144408 11.713451 11.465877 9.039008 12.136799 9.787732 14.178060 14.223187 14.623068 1.791193 0.000000 7.094569 9.235741 2.088612 2.677036 3.902506 8.576181 12.031417 5.735526 6.833706 5.855137 5.046899 6.633843 7.605173 7.357722 7.520082 6.735976 10.761178 10.548832 12.512924 9.865500 11.814932 10.468847 2.663229 13.984629 1.091428 5.425668 5.847947 4.953114 8.462901 8.321212 4.288815 5.674170 6.975109 7.351919 11.154450 11.019752 8.847211 12.406014 10.005202 14.232987 14.390910 14.573927 1.778428 1.790931 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7378,3.1538,.5894;2.703,-1.0644,-1.8407;-5.2693,-1.6069,1.6255;-4.1145,-2.1074,-.269;-4.9875,-.019,.078;1.7532,-.1366,-1.4009;5.7058,.2492,-.2295;-2.8573,.9309,-.7624;-.4901,.325,-.8974;-1.8361,.0736,-1.181;-4.3014,.5845,-1.0608;-2.4937,2.0574,-.0238;-.1667,1.4791,-.1666;.5634,-.6175,-1.3518;-1.1618,2.3414,.2694;.1983,-2.0303,-1.7262;4.5598,-.4273,-.3467;4.0027,-.4833,-1.7545;6.2902,.337,.9737;3.9332,-1.054,.7309;5.7285,-.2557,2.1092;4.5348,-.9591,1.9809;-4.7274,-1.3133,.4169;7.5808,1.1113,1.0363;-5.0926,-2.9642,2.0639;-2.1259,-.8152,-1.7264;-4.8619,1.473,-1.3519;-4.3427,-.1255,-1.8864;.8697,1.6873,.0652;-.914,3.2245,.8444;-5.3329,.5878,.8066;-.5955,-2.4105,-1.0813;-.1651,-2.0662,-2.7587;1.068,-2.6808,-1.6603;4.6377,-1.1223,-2.3736;3.9972,.5213,-2.1856;3.0055,-1.5901,.586;6.2195,-.164,3.0709;4.079,-1.4281,2.8462;7.4211,2.137,.6932;7.9891,1.1393,2.0483;8.3223,.6611,.3708;-4.0316,-3.2055,2.1503;-5.5768,-3.0186,3.0369;-5.5612,-3.6585,1.3642; 0.3415025 0.0762779 0.0718750 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= 683 683 683 683 683 MxSgAt= 45 MxSgA2= 45. 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= 678 RedAO= T EigKep= 1.35D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 9.35D-07 NBFU= 675 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= 679 679 679 679 679 MxSgAt= 45 MxSgA2= 45. 1 -1.63342604e-01 -4.34212473e-01 8.98747568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000376073 -0.000195559 0.000205126 -0.000451443 -0.000729215 -0.001538084 0.001206451 -0.003060935 0.001673755 -0.005137441 0.004048760 -0.006003727 0.002600359 0.000739271 0.000428448 -0.002629663 0.003017773 0.004740460 -0.000250813 0.004399124 0.000353624 0.000764475 -0.000374642 -0.001379684 -0.001519863 0.000146187 -0.000717933 0.000245425 -0.000412169 -0.000872302 -0.000781286 -0.001925038 0.000340008 0.001395513 -0.000327481 0.001145659 -0.000685524 0.000713003 0.000258262 0.001995891 -0.002124920 -0.002106738 -0.000126287 0.000168134 0.001030456 0.000599627 0.000152453 -0.000031493 0.000581399 -0.000492255 -0.000150148 0.001226356 -0.001441593 0.000235506 0.000047407 -0.001021067 -0.000013956 0.000699645 -0.000724099 -0.001188268 -0.000459756 -0.000557965 0.000665358 -0.000025529 -0.000580759 0.000040245 0.000734692 -0.002322740 0.002890535 0.000335179 -0.000148618 -0.000449177 0.002336410 0.003164752 0.001306475 -0.000048608 -0.000295124 -0.001083925 0.001090775 0.000351420 0.000526518 -0.000329345 -0.000136322 -0.001154164 -0.001111362 0.000508033 0.000344867 0.000161238 0.000093982 0.001143813 0.000077631 0.000116992 0.000854917 0.000404861 -0.001017076 -0.000201408 0.000486816 0.000259781 -0.000801517 -0.001019468 0.000110999 -0.000055452 -0.000627528 0.000741746 -0.000945486 0.000198040 0.001131432 0.000616783 0.000645308 -0.000363009 -0.000972949 -0.000648799 -0.000624089 0.000926315 0.000021034 -0.001259431 -0.000014687 0.000332372 0.000738828 0.000581105 -0.000469971 -0.000407778 0.000688784 -0.000677505 0.000738001 -0.000091769 -0.001202017 0.000395047 -0.000350951 -0.000018603 -0.001229274 0.000378110 -0.000342168 0.000035436 -0.001251309 0.006003727 0.001386030 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1548.43096005525 -1548.43096132043 -0.000001265179 -1548.43096132189 -0.000000001455 -1548.43096133286 -0.000000010970 -1548.43096133341 -0.000000000559 -1548.43096133368 -0.000000000268 -1548.43096133367 0.000000000016 -1548.43096133360 0.000000000065 -1548.43096133 8 1.542862537976e+03 -8.010553382277e+03 2.729341263015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830147805 LenY= 2829652893 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) PT75550.800S 2022-05-17T11:14:24.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.403431 0.172999 -0.162456 -0.338242 -0.271943 -0.249671 0.065469 0.081415 0.606868 -0.168892 -0.744416 -0.007237 -0.288315 -0.020859 -0.523210 -0.637400 -0.503591 -0.073713 -0.068265 0.507104 0.081717 -0.760922 0.049519 -0.281719 -0.163041 0.152720 0.196233 0.174874 0.157186 0.145322 0.282302 0.181871 0.173694 0.176168 0.175641 0.178631 0.134616 0.123712 0.128812 0.157750 0.133171 0.156517 0.156137 0.150377 0.159633 -0.00000 -101.56516 -19.17264 -19.16988 -19.10357 -14.36351 -14.34769 -14.30833 -10.32419 -10.24811 -10.22883 -10.22645 -10.22617 -10.22572 -10.21935 -10.21725 -10.20391 -10.20111 -10.19507 -10.19433 -10.19176 -10.19030 -10.18155 -10.18022 -10.17658 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1.43956 1.45216 1.45595 1.45768 1.46191 1.47465 1.48059 1.48963 1.51121 1.51410 1.52929 1.53336 1.53818 1.54246 1.55006 1.55240 1.55791 1.56116 1.56455 1.57014 1.57054 1.57774 1.59447 1.59884 1.60406 1.61360 1.61971 1.62407 1.63062 1.64128 1.64700 1.65611 1.66120 1.66711 1.67705 1.68753 1.69734 1.70306 1.70946 1.71288 1.72138 1.73022 1.73526 1.74561 1.74625 1.75410 1.75918 1.77118 1.77586 1.79221 1.80195 1.80851 1.81651 1.82944 1.83481 1.83850 1.84737 1.84894 1.85246 1.86723 1.86872 1.88158 1.89462 1.89544 1.90361 1.91332 1.92917 1.93663 1.93931 1.94871 1.95200 1.96301 1.97060 1.97805 1.99577 2.01510 2.02169 2.03026 2.03854 2.05748 2.06797 2.07516 2.08294 2.09924 2.10311 2.10918 2.11355 2.12248 2.13338 2.14178 2.15083 2.15871 2.17963 2.18397 2.19717 2.20431 2.22086 2.23441 2.24542 2.25113 2.26877 2.27340 2.30860 2.31340 2.32665 2.34106 2.37012 2.38026 2.38522 2.40506 2.41204 2.41709 2.42489 2.44774 2.45281 2.46284 2.46824 2.47097 2.47630 2.48952 2.49077 2.49907 2.50626 2.51690 2.51899 2.52744 2.53434 2.55282 2.55852 2.56366 2.58564 2.59088 2.59516 2.61563 2.62594 2.63093 2.63761 2.63987 2.65067 2.66035 2.66844 2.67066 2.68229 2.68449 2.70445 2.70848 2.71779 2.72611 2.72953 2.73477 2.74279 2.75774 2.76723 2.77411 2.77633 2.79065 2.80410 2.81261 2.81729 2.81977 2.83204 2.83604 2.85022 2.85475 2.86285 2.87948 2.88538 2.90946 2.91229 2.92107 2.93338 2.94231 2.94542 2.95901 2.97948 2.98977 3.00495 3.01552 3.02586 3.03543 3.04222 3.04985 3.05742 3.06679 3.08226 3.08888 3.10731 3.12002 3.14907 3.16290 3.19037 3.20481 3.21215 3.22289 3.23067 3.25329 3.29443 3.33210 3.35456 3.38155 3.38433 3.39408 3.41493 3.43257 3.43951 3.46815 3.50223 3.52273 3.56938 3.58135 3.60597 3.62105 3.64157 3.68792 3.77219 3.78994 3.79113 3.79459 3.81863 3.82607 3.83227 3.85289 3.86552 3.89698 3.90439 3.94049 3.96789 3.97433 3.98544 4.00086 4.03828 4.04377 4.07432 4.08460 4.12141 4.17414 4.21380 4.27857 4.31107 4.35288 4.45783 4.48108 4.49814 4.73916 4.81152 4.84058 4.89627 5.00745 5.09060 5.10890 5.22951 5.26563 5.39672 5.50625 5.69474 5.77186 5.87050 9.80053 23.55123 23.69794 23.83656 23.87115 23.88636 23.89129 23.90141 23.90872 23.91896 23.95667 23.96318 23.98187 24.00657 24.03473 24.07866 24.08898 24.15072 24.16098 25.87830 26.19686 26.70067 35.57827 35.59890 35.68965 49.90411 49.94876 50.02366 215.79868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.400716 0.165027 -0.166553 -0.341448 -0.291830 -0.240133 0.054390 0.115978 0.651990 -0.155772 -0.773655 -0.017477 -0.300574 -0.004069 -0.560459 -0.655940 -0.502986 -0.080658 -0.054037 0.545972 0.076503 -0.784349 0.065435 -0.277474 -0.158543 0.147266 0.198280 0.172534 0.158929 0.144929 0.286223 0.178855 0.175027 0.176083 0.175749 0.178447 0.133009 0.123154 0.128553 0.157772 0.133163 0.156499 0.156246 0.150266 0.158962 -0.00000 -1.74654417e-01 -3.24987907e-01 8.91248468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4439 -0.8260 2.2653 2.4518 -147.9215 -153.5645 -147.0229 0.6752 6.1947 -3.3686 1.5815 -4.0616 2.4800 0.6752 6.1947 -3.3686 -39.2721 -25.0125 14.0207 -22.8718 -1.8719 73.0342 -9.9170 -23.2617 23.6518 30.5606 -15341.9792 -2524.6127 -1541.0712 142.0198 168.3566 152.6762 -34.5364 -35.7682 -25.4437 -3013.2512 -2703.3402 -655.1523 -79.9307 -130.6972 44.7253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1548.4309613 7.141E-9 3.882E-6 1.8329284,-0.4081902,-1.4247382,3.0190228,-4.7439726,-0.5367539 C01 [X(C18H20Cl1N3O3)] 0.1819456 0.9212908 -0.2203731 0.000001789 -0.000001097 0.000000679 0.000003453 -0.000005061 -0.000001035 0.000000706 -0.000003251 -0.000000688 -0.000007478 0.000003739 -0.000008856 0.000013092 0.000010028 -0.000001732 -0.000002966 0.000005525 0.000005951 -0.000002110 0.000011200 0.000001308 -0.000007484 0.000004909 -0.000007279 -0.000003372 0.000001809 0.000008131 0.000010151 -0.000003685 -0.000001061 -0.000000512 -0.000007644 -0.000002708 -0.000009450 0.000005044 0.000010110 -0.000006061 -0.000001590 -0.000008205 0.000003950 -0.000000497 -0.000005261 0.000011402 -0.000004712 -0.000000164 -0.000004002 0.000001793 0.000001239 0.000001691 -0.000009863 -0.000003351 -0.000002559 -0.000000554 0.000000956 -0.000000526 -0.000007146 0.000000041 0.000002488 0.000001901 -0.000001163 -0.000000252 0.000000700 0.000000952 -0.000001022 0.000002301 0.000000896 0.000002400 -0.000006834 0.000007820 0.000000831 -0.000002138 -0.000002130 0.000000383 -0.000001246 0.000001313 -0.000000622 0.000001854 0.000001911 0.000000032 0.000000670 0.000001477 0.000000575 0.000002371 0.000000426 -0.000000730 0.000000344 -0.000000569 0.000000128 -0.000000671 0.000000009 -0.000004592 -0.000002315 0.000002237 0.000002813 -0.000000930 0.000001017 0.000001585 -0.000001795 -0.000000359 -0.000001145 0.000002096 -0.000000057 0.000000427 0.000002223 0.000000304 0.000001418 0.000000699 0.000000579 -0.000000447 0.000001204 -0.000000377 -0.000000197 0.000000801 -0.000000229 -0.000000222 -0.000000440 -0.000000398 0.000000279 0.000000434 0.000001027 -0.000000863 -0.000000358 0.000000746 -0.000000210 0.000001010 0.000000034 -0.000001256 0.000000137 -0.000001697 -0.000000281 -0.000001089 -0.000000362 -0.000001231 0.000000121 -0.000001481 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4983,.6751,-1.6305;2.558,-2.1517,1.09;-3.3125,4.2403,1.8288;-2.4565,2.4693,2.9708;-4.1394,2.2003,1.4411;1.3863,-1.8048,.4095;4.8073,-2.7434,-1.7258;-2.9413,.2065,.5833;-.6537,-.6485,.4257;-1.7384,-.1851,1.177;-4.0669,.742,1.4439;-3.028,.1392,-.8077;-.7895,-.7169,-.9697;.6108,-1.0449,1.0954;-1.9692,-.3249,-1.585;.9053,-.5635,2.4922;4.1308,-2.0477,-.8077;3.4057,-2.8959,.2171;5.5003,-2.0825,-2.6638;4.1083,-.6531,-.7747;5.5283,-.6848,-2.7094;4.8218,.0344,-1.7504;-3.2279,2.9248,2.1496;6.2426,-2.9261,-3.6669;-2.4223,5.1068,2.5516;-1.6652,-.1012,2.2535;-5.0305,.3622,1.1038;-3.9224,.4197,2.4748;.0412,-1.0695,-1.567;-2.0697,-.365,-2.6621;-4.5836,2.6571,.6587;.5366,.4528,2.6389;.4097,-1.2073,3.2266;1.9744,-.5986,2.6918;4.1343,-3.3762,.8752;2.833,-3.6751,-.2927;3.5453,-.1345,-.0112;6.0922,-.1762,-3.4824;4.8277,1.119,-1.7637;5.5452,-3.5791,-4.1986;6.7764,-2.3144,-4.3966;6.9623,-3.5717,-3.1563;-1.3828,4.8263,2.3726;-2.6191,6.1065,2.1694;-2.6258,5.0601,3.6229; Gaussian 16 GINC-CIBELES2-049 APULGAR Optimization pyribencarb CONF133 gas EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4983,.6751,-1.6305;2.558,-2.1517,1.09;-3.3125,4.2403,1.8288;-2.4565,2.4693,2.9708;-4.1394,2.2003,1.4411;1.3863,-1.8048,.4095;4.8073,-2.7434,-1.7258;-2.9413,.2065,.5833;-.6537,-.6485,.4257;-1.7384,-.1851,1.177;-4.0669,.742,1.4439;-3.028,.1392,-.8077;-.7895,-.7169,-.9697;.6108,-1.0449,1.0954;-1.9692,-.3249,-1.585;.9053,-.5635,2.4922;4.1308,-2.0477,-.8077;3.4057,-2.8959,.2171;5.5003,-2.0825,-2.6638;4.1083,-.6531,-.7747;5.5283,-.6848,-2.7094;4.8218,.0344,-1.7504;-3.2279,2.9248,2.1496;6.2426,-2.9261,-3.6669;-2.4223,5.1068,2.5516;-1.6652,-.1012,2.2535;-5.0305,.3622,1.1038;-3.9224,.4197,2.4748;.0412,-1.0695,-1.567;-2.0697,-.365,-2.6621;-4.5836,2.6571,.6587;.5366,.4528,2.6389;.4097,-1.2073,3.2266;1.9744,-.5986,2.6918;4.1343,-3.3762,.8752;2.833,-3.6751,-.2927;3.5453,-.1345,-.0112;6.0922,-.1762,-3.4824;4.8277,1.119,-1.7637;5.5452,-3.5791,-4.1986;6.7764,-2.3144,-4.3966;6.9623,-3.5717,-3.1563;-1.3828,4.8263,2.3726;-2.6191,6.1065,2.1694;-2.6258,5.0601,3.6229; Optimization pyribencarb CONF133 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/C3/pyribencarb/gas/CONF133/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7681 1.3987 1.4263 1.3567 1.4373 1.2153 1.4601 1.3629 1.0091 1.2842 1.3359 1.3405 1.3975 1.5147 1.3953 1.3984 1.4037 1.4848 1.0823 1.0901 1.0897 1.393 1.3871 1.0822 1.5065 1.0825 1.0911 1.0952 1.0881 1.515 1.3952 1.093 1.0932 1.3987 1.5063 1.3906 1.0812 1.3915 1.0836 1.0846 1.0933 1.0916 1.0934 1.0914 1.0882 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 109.2417 115.2827 119.7856 118.39 117.1823 113.1282 119.0728 119.8263 117.6095 122.5014 118.371 120.4487 121.1781 122.1618 117.3256 120.5046 112.8821 107.6687 107.6857 110.8834 109.536 108.0154 120.0611 118.2519 121.6794 120.6271 119.362 120.0075 115.5556 124.4871 119.956 119.5408 119.8022 120.6528 110.8675 110.212 110.6 107.7237 109.7225 107.6166 114.5596 123.0234 122.4078 113.9687 104.8905 110.239 109.5282 109.5348 108.4697 121.7262 116.3951 121.8785 117.9926 120.3018 121.7049 118.9399 120.1791 120.881 119.2439 120.3845 120.3716 124.2491 110.538 125.2043 110.1235 111.8548 110.1299 108.7527 107.118 108.7288 110.6358 105.3826 110.6296 110.5314 109.1198 110.5079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 39 -175.0588 76.5356 -163.6798 -47.1015 -0.9149 178.0666 60.2137 179.7054 -60.8342 -75.0049 162.2769 46.0289 80.1804 -42.5379 -158.7858 168.9706 -12.0598 13.493 -167.5373 -179.7192 -0.1351 -178.9216 -0.0016 -0.2902 179.8885 -178.059 0.9119 -0.8669 178.104 99.3606 -139.7339 -20.6155 -77.689 43.2165 162.3349 -177.7459 1.2329 -0.6343 178.3445 0.0558 -178.8831 179.5242 0.5853 0.4302 179.7626 -179.0341 0.2982 160.4135 -19.1908 -20.1332 160.2624 178.2148 -1.0475 -0.7818 179.9559 -0.0782 179.1776 -179.4063 -0.1504 144.2913 -96.5306 22.3457 -36.1418 83.0364 -158.0873 -172.7514 70.1151 -48.7342 8.3212 -108.8123 132.3384 0.2764 179.9864 179.1129 -1.1771 0.2969 -179.6395 -179.8916 0.172 58.7097 179.7647 -59.2063 -121.1113 -0.0563 120.9727 -0.2585 179.749 -179.9642 0.0433 -0.0115 179.981 179.9245 -0.083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00040 0.00122 0.00240 0.00325 0.00399 0.00525 0.00548 0.01046 0.01110 0.01418 0.01474 0.01570 0.01724 0.01762 0.01818 0.01886 0.01976 0.02116 0.02153 0.02253 0.02313 0.02364 0.02425 0.02558 0.02660 0.02697 0.02718 0.02965 0.02970 0.05065 0.05158 0.05539 0.05616 0.05675 0.05758 0.05805 0.06046 0.06654 0.07981 0.08356 0.08460 0.09041 0.10202 0.10996 0.11370 0.11397 0.11760 0.12016 0.12094 0.12126 0.12249 0.12774 0.12845 0.13664 0.13997 0.14093 0.14279 0.14652 0.15226 0.15371 0.18252 0.18285 0.18731 0.18742 0.19139 0.19313 0.19353 0.19888 0.19983 0.20738 0.20787 0.21177 0.21286 0.22316 0.22584 0.23252 0.23451 0.24611 0.24981 0.25280 0.27375 0.28030 0.28693 0.29628 0.29971 0.30836 0.31944 0.32274 0.33060 0.33193 0.33277 0.33550 0.33559 0.33750 0.33837 0.33857 0.33960 0.34063 0.34292 0.34577 0.34831 0.34924 0.35394 0.35501 0.35789 0.36049 0.36526 0.36913 0.37019 0.37054 0.37256 0.39166 0.41952 0.43181 0.43662 0.44129 0.44548 0.46271 0.46579 0.46979 0.47825 0.48359 0.49928 0.50322 0.50546 0.54436 0.72946 0.82386 Angle between quadratic step and forces= 81.44 degrees. 1 2 0.00041837 0.00000013 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.34122 2.64312 2.69530 2.56378 2.71603 2.29656 2.75920 2.57559 1.90696 2.42684 2.52446 2.53323 2.64081 2.86245 2.63672 2.64258 2.65265 2.80592 2.04520 2.06000 2.05925 2.63240 2.62122 2.04501 2.84694 2.04572 2.06191 2.06957 2.05619 2.86300 2.63656 2.06554 2.06577 2.64307 2.84647 2.62777 2.04310 2.62955 2.04775 2.04961 2.06611 2.06287 2.06622 2.06252 2.05631 2.06250 1.90663 2.01206 2.09065 2.06629 2.04522 1.97446 2.07821 2.09136 2.05267 2.13805 2.06596 2.10223 2.11496 2.13212 2.04772 2.10320 1.97016 1.87917 1.87947 1.93528 1.91176 1.88523 2.09546 2.06389 2.12371 2.10534 2.08326 2.09453 2.01682 2.17271 2.09363 2.08638 2.09094 2.10579 1.93500 1.92356 1.93033 1.88013 1.91502 1.87826 1.99944 2.14716 2.13642 1.98913 1.83068 1.92403 1.91163 1.91174 1.89315 2.12452 2.03148 2.12718 2.05936 2.09966 2.12415 2.07589 2.09752 2.10977 2.08120 2.10111 2.10088 2.16856 1.92925 2.18523 1.92202 1.95223 1.92213 1.89809 1.86956 1.89768 1.93096 1.83927 1.93085 1.92914 1.90450 1.92873 -3.05535 1.33580 -2.85675 -0.82208 -0.01597 3.10785 1.05093 3.13645 -1.06176 -1.30908 2.83227 0.80336 1.39941 -0.74243 -2.77134 2.94909 -0.21048 0.23550 -2.92408 -3.13669 -0.00236 -3.12277 -0.00003 -0.00506 3.13965 -3.10772 0.01592 -0.01513 3.10850 1.73417 -2.43882 -0.35981 -1.35593 0.75427 2.83328 -3.10225 0.02152 -0.01107 3.11270 0.00097 -3.12210 3.13329 0.01022 0.00751 3.13745 -3.12474 0.00520 2.79974 -0.33494 -0.35139 2.79711 3.11043 -0.01828 -0.01365 3.14082 -0.00137 3.12724 -3.13123 -0.00263 2.51836 -1.68478 0.39001 -0.63079 1.44926 -2.75914 -3.01508 1.22374 -0.85057 0.14523 -1.89913 2.30974 0.00482 3.14136 3.12611 -0.02054 0.00518 -3.13530 -3.13970 0.00300 1.02468 3.13749 -1.03334 -2.11379 -0.00098 2.11137 -0.00451 3.13721 -3.14097 0.00076 -0.00020 3.14126 3.14027 -0.00145 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00003 0.00005 0.00002 0.00001 -0.00002 0.00007 0.00016 0.00011 0.00019 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00070 0.00081 0.00073 0.00061 0.00072 0.00064 0.00038 0.00042 0.00041 0.00041 0.00045 0.00044 0.00000 -0.00003 -0.00003 -0.00007 0.00001 0.00002 0.00007 0.00008 -0.00088 -0.00084 -0.00088 -0.00094 -0.00089 -0.00094 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 3.34120 2.64312 2.69530 2.56378 2.71602 2.29655 2.75920 2.57554 1.90695 2.42683 2.52444 2.53323 2.64084 2.86243 2.63669 2.64255 2.65268 2.80592 2.04520 2.06000 2.05925 2.63243 2.62120 2.04501 2.84694 2.04572 2.06189 2.06957 2.05619 2.86300 2.63657 2.06554 2.06576 2.64307 2.84647 2.62776 2.04311 2.62956 2.04775 2.04961 2.06610 2.06287 2.06623 2.06251 2.05630 2.06250 1.90662 2.01205 2.09068 2.06637 2.04533 1.97446 2.07823 2.09134 2.05268 2.13807 2.06596 2.10223 2.11496 2.13213 2.04770 2.10322 1.97013 1.87918 1.87946 1.93531 1.91176 1.88523 2.09548 2.06389 2.12369 2.10534 2.08327 2.09452 2.01682 2.17267 2.09367 2.08639 2.09094 2.10579 1.93507 1.92355 1.93030 1.88019 1.91498 1.87822 1.99946 2.14715 2.13641 1.98914 1.83065 1.92405 1.91162 1.91174 1.89317 2.12451 2.03148 2.12719 2.05936 2.09966 2.12415 2.07589 2.09753 2.10976 2.08120 2.10111 2.10088 2.16856 1.92926 2.18522 1.92202 1.95223 1.92212 1.89813 1.86957 1.89765 1.93095 1.83927 1.93085 1.92913 1.90451 1.92873 -3.05536 1.33556 -2.85701 -0.82233 -0.01600 3.10785 1.05097 3.13649 -1.06172 -1.30916 2.83217 0.80325 1.39990 -0.74196 -2.77088 2.94931 -0.21023 0.23517 -2.92437 -3.13663 -0.00238 -3.12273 -0.00002 -0.00508 3.13957 -3.10771 0.01591 -0.01514 3.10847 1.73398 -2.43899 -0.35995 -1.35610 0.75411 2.83315 -3.10222 0.02155 -0.01106 3.11271 0.00094 -3.12211 3.13329 0.01024 0.00756 3.13747 -3.12473 0.00519 2.79982 -0.33479 -0.35128 2.79730 3.11041 -0.01830 -0.01367 3.14080 -0.00138 3.12722 -3.13122 -0.00262 2.51906 -1.68396 0.39074 -0.63018 1.44998 -2.75851 -3.01470 1.22416 -0.85016 0.14564 -1.89868 2.31018 0.00483 3.14132 3.12608 -0.02061 0.00519 -3.13528 -3.13963 0.00308 1.02380 3.13665 -1.03423 -2.11473 -0.00188 2.11043 -0.00452 3.13719 -3.14095 0.00077 -0.00019 3.14127 3.14027 -0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.002609 0.000418 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.936615e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2189.9629147403 45 45 45 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 -0.0442947877 0.000000 8.073651 0.000000 5.107232 8.710136 0.000000 5.344155 7.073628 2.274505 0.000000 3.448176 7.994888 2.235098 2.290045 0.000000 6.703764 1.398676 7.786946 6.292458 6.902040 0.000000 9.914102 3.652063 11.284406 10.099105 10.701014 4.140457 0.000000 2.746740 6.005061 4.237971 3.324945 2.479175 4.775350 8.606644 0.000000 4.556397 3.607815 5.739152 4.409951 4.614777 2.345025 6.232197 2.447213 0.000000 4.029761 4.725909 4.742024 3.283162 3.394788 3.602234 7.603698 1.397455 1.398391 0.000000 3.105221 7.238027 3.599382 2.812202 1.460103 6.106891 10.047214 1.514743 3.823620 2.520514 0.000000 1.768097 6.328709 4.883803 4.475822 3.246640 4.974580 8.398989 1.395293 2.789030 2.388938 2.551972 0.000000 4.016172 4.184137 6.226655 5.334631 5.054092 2.796429 6.000182 2.809775 1.403721 2.406540 4.323843 2.402046 0.000000 6.040883 2.239777 6.622974 5.027431 5.763266 1.284226 5.334220 3.800797 1.484830 2.502938 5.019568 4.273708 2.516589 0.000000 2.719984 5.566774 5.856556 5.366555 4.499264 4.174688 7.196537 2.434908 2.424528 2.775118 3.835738 1.393004 1.387091 3.789419 0.000000 6.908727 2.687013 6.427046 4.552881 5.847433 2.471812 6.145618 4.362766 2.590047 2.976964 5.246605 5.182096 3.857615 1.506535 4.994395 0.000000 9.085788 2.466841 10.094144 8.835807 9.565420 3.012061 1.335888 7.551839 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4.953114 8.462901 8.321212 4.288815 5.674170 6.975109 7.351919 11.154450 11.019752 8.847211 12.406014 10.005202 14.232987 14.390910 14.573927 1.778428 1.790931 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7378,3.1538,.5894;2.703,-1.0644,-1.8407;-5.2693,-1.6069,1.6255;-4.1145,-2.1074,-.269;-4.9875,-.019,.078;1.7532,-.1366,-1.4009;5.7058,.2492,-.2295;-2.8573,.9309,-.7624;-.4901,.325,-.8974;-1.8361,.0736,-1.181;-4.3014,.5845,-1.0608;-2.4937,2.0574,-.0238;-.1667,1.4791,-.1666;.5634,-.6175,-1.3518;-1.1618,2.3414,.2694;.1983,-2.0303,-1.7262;4.5598,-.4273,-.3467;4.0027,-.4833,-1.7545;6.2902,.337,.9737;3.9332,-1.054,.7309;5.7285,-.2557,2.1092;4.5348,-.9591,1.9809;-4.7274,-1.3133,.4169;7.5808,1.1113,1.0363;-5.0926,-2.9642,2.0639;-2.1259,-.8152,-1.7264;-4.8619,1.473,-1.3519;-4.3427,-.1255,-1.8864;.8697,1.6873,.0652;-.914,3.2245,.8444;-5.3329,.5878,.8066;-.5955,-2.4105,-1.0813;-.1651,-2.0662,-2.7587;1.068,-2.6808,-1.6603;4.6377,-1.1223,-2.3736;3.9972,.5213,-2.1856;3.0055,-1.5901,.586;6.2195,-.164,3.0709;4.079,-1.4281,2.8462;7.4211,2.137,.6932;7.9891,1.1393,2.0483;8.3223,.6611,.3708;-4.0316,-3.2055,2.1503;-5.5768,-3.0186,3.0369;-5.5612,-3.6585,1.3642; 0.3415025 0.0762779 0.0718750 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= 678 RedAO= T EigKep= 1.35D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 9.35D-07 NBFU= 675 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= 679 679 679 679 679 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.43096133367 -1548.43096133 1 1.542862538946e+03 -8.010553382206e+03 2.729341261974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830147805 LenY= 2829652893 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 14041 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 68.74% of shell-pairs survive, threshold= 0.20 IRatSp=69. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.51D-14 1.00D-09 XBig12= 3.58D+02 9.81D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.51D-14 1.00D-09 XBig12= 9.38D+01 1.46D+00. 135 vectors produced by pass 2 Test12= 5.51D-14 1.00D-09 XBig12= 8.38D-01 8.98D-02. 135 vectors produced by pass 3 Test12= 5.51D-14 1.00D-09 XBig12= 4.15D-03 3.54D-03. 135 vectors produced by pass 4 Test12= 5.51D-14 1.00D-09 XBig12= 1.15D-05 2.39D-04. 125 vectors produced by pass 5 Test12= 5.51D-14 1.00D-09 XBig12= 1.90D-08 9.57D-06. 52 vectors produced by pass 6 Test12= 5.51D-14 1.00D-09 XBig12= 2.36D-11 4.17D-07. 3 vectors produced by pass 7 Test12= 5.51D-14 1.00D-09 XBig12= 2.57D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 855 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.217 0.756 236.095 -5.537 13.388 217.552 463.745 0.190 362.557 -15.379 33.933 349.319 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62496.400S 2022-05-17T12:19:33.000 -101.56516 -19.17264 -19.16988 -19.10357 -14.36351 -14.34769 -14.30833 -10.32419 -10.24811 -10.22883 -10.22645 -10.22617 -10.22572 -10.21935 -10.21725 -10.20391 -10.20111 -10.19507 -10.19433 -10.19176 -10.19030 -10.18155 -10.18022 -10.17658 -10.16807 -9.47984 -7.24420 -7.23477 -7.23445 -1.11625 -1.09863 -1.02447 -0.95211 -0.94461 -0.90891 -0.89438 -0.84717 -0.80813 -0.79778 -0.79107 -0.76506 -0.74012 -0.72996 -0.71401 -0.69414 -0.68769 -0.63599 -0.62208 -0.61837 -0.60678 -0.59322 -0.56404 -0.55775 -0.52993 -0.51840 -0.50724 -0.50238 -0.49992 -0.49330 -0.48634 -0.47548 -0.46584 -0.46303 -0.45824 -0.44846 -0.44572 -0.44137 -0.43897 -0.42893 -0.42735 -0.41547 -0.41063 -0.40793 -0.40370 -0.40099 -0.39469 -0.38804 -0.37925 -0.37712 -0.37225 -0.36801 -0.36496 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0.93012 0.93165 0.93696 0.94567 0.95601 0.95819 0.96456 0.96672 0.97493 0.97693 0.98575 0.99396 0.99683 1.00295 1.00897 1.01416 1.01842 1.02063 1.03657 1.04265 1.04624 1.04754 1.06624 1.07788 1.08058 1.08728 1.10208 1.11238 1.12445 1.13203 1.14192 1.14795 1.16515 1.17155 1.17708 1.18175 1.19056 1.20008 1.21017 1.23037 1.23901 1.24161 1.25961 1.26896 1.27676 1.28385 1.28959 1.30033 1.30667 1.32051 1.32495 1.33704 1.34541 1.37001 1.37933 1.38970 1.39442 1.40747 1.42132 1.42743 1.43956 1.45216 1.45595 1.45768 1.46191 1.47465 1.48059 1.48963 1.51121 1.51410 1.52929 1.53336 1.53818 1.54246 1.55006 1.55240 1.55791 1.56116 1.56455 1.57014 1.57054 1.57774 1.59447 1.59884 1.60406 1.61360 1.61971 1.62407 1.63062 1.64128 1.64700 1.65611 1.66120 1.66711 1.67705 1.68753 1.69734 1.70306 1.70946 1.71288 1.72138 1.73022 1.73526 1.74561 1.74625 1.75410 1.75918 1.77118 1.77586 1.79221 1.80195 1.80851 1.81651 1.82944 1.83481 1.83850 1.84737 1.84894 1.85246 1.86723 1.86872 1.88158 1.89462 1.89544 1.90361 1.91332 1.92917 1.93663 1.93931 1.94871 1.95200 1.96301 1.97060 1.97805 1.99577 2.01510 2.02169 2.03026 2.03854 2.05748 2.06797 2.07516 2.08294 2.09924 2.10311 2.10918 2.11355 2.12248 2.13338 2.14178 2.15083 2.15871 2.17963 2.18397 2.19717 2.20431 2.22086 2.23441 2.24542 2.25113 2.26877 2.27340 2.30860 2.31340 2.32665 2.34106 2.37012 2.38026 2.38522 2.40506 2.41204 2.41709 2.42489 2.44774 2.45281 2.46284 2.46824 2.47097 2.47630 2.48952 2.49077 2.49907 2.50626 2.51690 2.51899 2.52744 2.53434 2.55282 2.55852 2.56366 2.58564 2.59088 2.59516 2.61563 2.62594 2.63093 2.63761 2.63987 2.65067 2.66035 2.66844 2.67066 2.68229 2.68449 2.70445 2.70848 2.71779 2.72611 2.72953 2.73477 2.74279 2.75774 2.76723 2.77411 2.77633 2.79065 2.80410 2.81261 2.81729 2.81977 2.83204 2.83604 2.85022 2.85475 2.86285 2.87948 2.88538 2.90946 2.91229 2.92107 2.93338 2.94231 2.94542 2.95901 2.97948 2.98977 3.00495 3.01552 3.02586 3.03543 3.04222 3.04985 3.05742 3.06679 3.08226 3.08888 3.10731 3.12002 3.14907 3.16290 3.19037 3.20481 3.21215 3.22289 3.23067 3.25329 3.29443 3.33210 3.35456 3.38155 3.38433 3.39408 3.41493 3.43257 3.43951 3.46815 3.50223 3.52273 3.56938 3.58135 3.60597 3.62105 3.64157 3.68792 3.77220 3.78994 3.79113 3.79459 3.81863 3.82607 3.83227 3.85289 3.86552 3.89698 3.90439 3.94049 3.96789 3.97433 3.98544 4.00086 4.03828 4.04377 4.07432 4.08460 4.12141 4.17414 4.21380 4.27857 4.31107 4.35288 4.45783 4.48108 4.49814 4.73916 4.81152 4.84058 4.89627 5.00745 5.09060 5.10890 5.22951 5.26563 5.39672 5.50625 5.69474 5.77186 5.87050 9.80053 23.55123 23.69794 23.83656 23.87115 23.88636 23.89129 23.90141 23.90872 23.91896 23.95667 23.96318 23.98187 24.00657 24.03473 24.07866 24.08898 24.15072 24.16098 25.87830 26.19686 26.70067 35.57827 35.59890 35.68965 49.90411 49.94876 50.02366 215.79868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.400716 0.165026 -0.166553 -0.341449 -0.291830 -0.240133 0.054390 0.115978 0.651991 -0.155772 -0.773655 -0.017478 -0.300574 -0.004069 -0.560460 -0.655940 -0.502986 -0.080658 -0.054037 0.545972 0.076503 -0.784349 0.065435 -0.277474 -0.158543 0.147266 0.198280 0.172534 0.158929 0.144929 0.286223 0.178855 0.175027 0.176083 0.175749 0.178447 0.133009 0.123154 0.128553 0.157772 0.133163 0.156499 0.156246 0.150266 0.158962 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N N C C C C C C C C C C C C C C C C C C 0.400716 0.165026 -0.166553 -0.341449 -0.005608 -0.240133 0.054390 0.115978 0.651991 -0.008506 -0.402841 -0.017478 -0.141645 -0.004069 -0.415531 -0.125975 -0.502986 0.273538 -0.054037 0.678981 0.199658 -0.655795 0.065435 0.169960 0.306932 0.00000 -1.74656072e-01 -3.24987497e-01 8.91248363e-01 3.51217136e+02 7.56032926e-01 2.36094612e+02 -5.53653060e+00 1.33882614e+01 2.17552489e+02 -2.7612 -0.0015 -0.0003 0.0007 0.8926 2.2810 8.7949 15.3011 20.5075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7699 15.2936 20.5060 28.8261 36.2545 44.2623 63.6162 66.7663 74.3839 98.7870 107.9363 112.3194 137.2899 156.4063 160.3497 180.6724 189.7537 202.5182 214.3999 252.3008 267.8369 289.9543 307.6531 330.5778 343.8322 369.0845 380.8215 410.5450 437.6364 449.9094 460.5162 494.6056 513.0531 521.6467 528.1288 547.4680 551.4522 555.0631 579.3961 632.8195 672.9228 695.6595 701.9487 737.0513 745.8794 751.7601 774.3530 785.0388 793.3845 842.7650 879.7776 888.8758 908.2489 914.4188 919.8953 943.9549 987.1240 1004.1133 1005.1902 1007.2537 1015.7687 1028.3755 1034.8656 1041.2604 1053.4799 1054.9859 1059.0068 1087.0689 1123.8251 1130.1237 1150.7106 1172.6776 1176.4086 1187.6971 1211.5329 1216.0349 1246.1613 1248.0195 1281.4372 1282.8260 1286.9678 1298.2612 1315.3929 1338.5686 1346.2390 1370.2786 1391.7030 1405.8496 1411.7304 1430.2704 1455.0638 1461.0180 1467.3801 1477.5298 1482.3930 1483.2529 1484.1053 1486.7377 1495.4476 1500.4301 1500.5698 1516.9425 1538.5198 1600.3489 1618.4667 1629.3190 1635.7458 1671.4623 1768.9458 3030.6872 3032.5041 3042.6194 3046.5287 3078.7586 3088.0752 3093.7317 3095.9276 3109.2676 3114.0721 3124.7352 3144.9290 3149.0441 3164.5812 3183.7525 3190.8906 3197.8582 3207.0460 3212.0839 3625.0608 5.3747 5.0454 4.9727 4.7579 4.9115 3.6697 5.0169 1.0636 6.1958 3.6977 1.8211 1.4074 1.7346 4.9478 3.9391 4.7949 5.2006 3.1544 3.8951 4.2749 4.2537 5.0092 4.8772 4.4518 4.4007 5.0985 3.2053 2.9956 3.5106 3.4575 4.2246 2.8947 1.6146 3.3686 3.4711 3.7329 4.9365 3.4073 4.7295 6.0465 4.4337 4.3392 4.8803 4.3194 3.6936 4.2611 4.5211 1.2336 7.7452 1.3893 3.7960 2.6669 1.3869 3.1330 1.7672 3.5680 1.3571 3.1231 4.7979 1.4073 2.2878 2.1157 2.3907 3.0685 1.8409 3.5391 1.6088 4.2474 1.5611 2.3155 3.8192 1.6171 1.2702 1.2826 1.5773 2.0070 1.9919 1.8590 1.7778 1.9996 1.7568 3.6429 2.3038 1.8696 3.1892 1.4634 1.3234 1.3014 1.2607 2.9813 2.3059 1.1271 1.1546 1.0437 1.1411 1.0453 1.7861 1.1440 1.0719 1.1210 1.2326 2.2113 1.8344 6.7521 6.6689 5.2470 5.4520 9.1490 9.7279 1.0355 1.0445 1.0299 1.0576 1.0598 1.1004 1.1070 1.0923 1.1027 1.1072 1.1066 1.1008 1.1060 1.0879 1.0946 1.0891 1.0902 1.0947 1.0933 1.0772 0.0002 0.0007 0.0012 0.0023 0.0038 0.0042 0.0120 0.0028 0.0202 0.0213 0.0125 0.0105 0.0193 0.0713 0.0597 0.0922 0.1103 0.0762 0.1055 0.1603 0.1798 0.2481 0.2720 0.2866 0.3065 0.4092 0.2739 0.2975 0.3961 0.4124 0.5279 0.4172 0.2504 0.5401 0.5704 0.6592 0.8845 0.6185 0.9354 1.4266 1.1829 1.2372 1.4168 1.3825 1.2107 1.4188 1.5972 0.4479 2.8724 0.5814 1.7311 1.2415 0.6741 1.5435 0.8811 1.8732 0.7791 1.8552 2.8563 0.8412 1.3908 1.3183 1.5085 1.9602 1.2037 2.3208 1.0631 2.9572 1.1616 1.7424 2.9796 1.3102 1.0357 1.0660 1.3640 1.7486 1.8225 1.7059 1.7200 1.9388 1.7144 3.6176 2.3486 1.9737 3.4054 1.6189 1.5102 1.5154 1.4803 3.5933 2.8764 1.4175 1.4647 1.3425 1.4774 1.3550 2.3179 1.4898 1.4124 1.4869 1.6352 2.9980 2.5583 10.1887 10.2924 8.2068 8.5948 15.0597 17.9349 5.6040 5.6592 5.6177 5.7832 5.9188 6.1826 6.2428 6.1682 6.2810 6.3262 6.3660 6.4149 6.4621 6.4190 6.5371 6.5334 6.5686 6.6338 6.6459 8.3404 0.0266 0.0286 0.3795 0.7150 0.0259 1.2277 8.1095 0.5405 0.7029 0.9960 2.6125 3.2310 0.2226 1.1817 1.6803 3.3852 0.6054 4.2112 2.9354 3.0956 4.6481 3.4800 2.4400 5.2706 6.2818 9.1453 8.2920 25.5421 0.1347 4.1551 9.1266 11.0305 129.5181 2.6500 25.5825 10.5949 0.6457 4.8232 9.2461 7.6941 0.8631 12.6513 1.7433 2.8955 1.8614 4.3054 1.3191 40.2203 34.0198 21.0890 81.9688 13.8008 3.4848 5.0300 18.3059 76.4653 0.7667 3.6246 36.4201 0.8354 24.3498 44.8225 46.1248 80.2297 7.8981 52.4233 11.1764 179.3083 5.5639 44.7029 34.0722 1.7858 0.5380 4.3980 47.7322 12.0652 260.7555 5.5004 55.8124 130.6711 11.7713 3.4501 7.3288 24.6737 17.9856 52.7086 5.8402 18.7741 4.8803 9.6434 7.0625 9.2298 4.8928 7.6653 5.3757 9.7962 66.5300 14.4306 16.6350 27.1599 43.0965 43.2323 340.9443 1.2024 76.8929 38.2593 2.2463 10.7313 260.5705 21.5131 7.9538 37.7433 35.0019 17.7266 10.5176 6.4613 6.3071 17.0900 22.3639 3.0619 5.5951 15.8978 6.0695 16.9923 0.9046 0.7356 1.3287 4.5863 37.0951 -0.03 0.01 -0.05 0.01 0.07 -0.08 0.14 -0.00 0.12 0.08 -0.02 0.09 0.04 -0.04 0.06 0.00 0.06 -0.07 -0.03 -0.01 0.07 -0.02 -0.00 -0.03 -0.01 0.05 -0.08 -0.01 0.01 -0.04 -0.02 -0.04 0.03 -0.02 0.02 -0.06 -0.01 0.07 -0.12 0.00 0.06 -0.09 -0.02 0.06 -0.11 0.01 0.06 -0.12 -0.03 -0.00 0.01 0.01 0.07 -0.01 -0.07 -0.07 0.09 -0.07 -0.05 -0.04 -0.11 -0.12 0.05 -0.10 -0.11 -0.02 0.09 -0.02 0.09 -0.07 -0.08 0.17 0.19 0.01 0.14 -0.01 -0.00 -0.01 -0.05 -0.06 0.03 -0.03 -0.06 0.04 -0.01 0.10 -0.15 -0.02 0.07 -0.13 0.05 -0.03 0.06 0.05 0.03 -0.08 -0.06 0.10 -0.10 0.02 0.08 -0.20 0.03 0.09 -0.02 0.03 0.09 0.03 -0.06 -0.04 -0.09 -0.13 -0.17 0.07 -0.13 -0.15 -0.05 -0.05 -0.06 0.22 -0.10 -0.13 0.18 -0.05 -0.05 0.17 0.21 0.05 0.11 0.23 0.02 0.16 0.19 -0.02 0.18 0.11 0.00 0.06 0.01 -0.09 -0.05 0.02 0.02 0.01 -0.02 0.03 -0.02 0.04 0.04 0.03 0.02 -0.08 -0.04 -0.10 0.07 0.01 0.05 0.01 0.01 0.03 -0.04 -0.02 0.03 -0.01 -0.01 0.04 0.04 0.03 0.08 -0.01 0.03 0.07 -0.06 -0.01 0.01 -0.06 -0.05 0.09 -0.05 0.02 -0.02 -0.04 -0.06 -0.04 -0.04 -0.02 0.01 -0.10 -0.04 -0.15 0.12 0.03 -0.01 -0.10 -0.04 -0.13 0.08 0.01 -0.06 -0.04 -0.02 0.01 0.03 0.00 -0.23 0.25 0.07 -0.01 0.01 -0.02 0.00 0.01 -0.02 0.05 0.06 0.05 0.01 0.05 0.02 0.07 -0.09 -0.01 0.12 -0.06 0.03 0.06 0.04 0.04 -0.01 -0.04 -0.05 -0.05 -0.02 -0.05 -0.03 -0.06 -0.10 0.02 -0.14 0.01 0.04 -0.12 -0.09 0.04 -0.18 -0.07 -0.17 0.13 0.03 -0.05 -0.07 -0.04 -0.32 0.24 0.07 -0.26 0.28 0.08 -0.17 0.33 0.09 -0.01 -0.01 -0.03 0.01 0.01 -0.01 -0.03 0.04 -0.02 0.03 0.08 0.02 -0.06 -0.08 0.05 0.15 -0.12 -0.03 0.07 0.02 -0.12 0.04 -0.02 0.04 -0.04 -0.04 0.01 -0.02 -0.08 -0.02 -0.02 0.06 0.01 -0.03 0.02 -0.00 -0.03 0.04 0.01 -0.02 0.06 0.05 0.01 0.06 -0.00 -0.00 0.03 -0.02 -0.05 -0.01 0.02 0.01 0.05 -0.03 -0.08 -0.02 0.07 -0.05 -0.04 0.02 -0.05 -0.11 0.02 -0.03 -0.02 -0.02 -0.09 0.08 0.07 -0.06 0.10 0.02 -0.10 0.15 0.06 0.08 -0.03 -0.04 0.01 -0.08 -0.07 0.21 -0.14 -0.12 -0.05 0.04 0.03 -0.05 0.07 0.12 -0.05 0.11 0.01 0.00 0.02 -0.04 0.03 0.06 -0.04 0.06 -0.07 0.10 -0.10 0.03 0.07 -0.07 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4983,.6751,-1.6305;2.558,-2.1517,1.09;-3.3125,4.2403,1.8288;-2.4565,2.4693,2.9708;-4.1394,2.2003,1.4411;1.3863,-1.8048,.4095;4.8073,-2.7434,-1.7258;-2.9413,.2065,.5833;-.6537,-.6485,.4257;-1.7384,-.1851,1.177;-4.0669,.742,1.4439;-3.028,.1392,-.8077;-.7895,-.7169,-.9697;.6108,-1.0449,1.0954;-1.9692,-.3249,-1.585;.9053,-.5635,2.4922;4.1308,-2.0477,-.8077;3.4057,-2.8959,.2171;5.5003,-2.0825,-2.6638;4.1083,-.6531,-.7747;5.5283,-.6848,-2.7094;4.8218,.0344,-1.7504;-3.2279,2.9248,2.1496;6.2426,-2.9261,-3.6669;-2.4223,5.1068,2.5516;-1.6652,-.1012,2.2535;-5.0305,.3622,1.1038;-3.9224,.4197,2.4748;.0412,-1.0695,-1.567;-2.0697,-.365,-2.6621;-4.5836,2.6571,.6587;.5366,.4528,2.6389;.4097,-1.2073,3.2266;1.9744,-.5986,2.6918;4.1343,-3.3762,.8752;2.833,-3.6751,-.2927;3.5453,-.1345,-.0112;6.0922,-.1762,-3.4824;4.8277,1.119,-1.7637;5.5452,-3.5791,-4.1986;6.7764,-2.3144,-4.3966;6.9623,-3.5717,-3.1563;-1.3828,4.8263,2.3726;-2.6191,6.1065,2.1694;-2.6258,5.0601,3.6229; Gaussian 16 17-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4983,.6751,-1.6305;2.558,-2.1517,1.09;-3.3125,4.2403,1.8288;-2.4565,2.4693,2.9708;-4.1394,2.2003,1.4411;1.3863,-1.8048,.4095;4.8073,-2.7434,-1.7258;-2.9413,.2065,.5833;-.6537,-.6485,.4257;-1.7384,-.1851,1.177;-4.0669,.742,1.4439;-3.028,.1392,-.8077;-.7895,-.7169,-.9697;.6108,-1.0449,1.0954;-1.9692,-.3249,-1.585;.9053,-.5635,2.4922;4.1308,-2.0477,-.8077;3.4057,-2.8959,.2171;5.5003,-2.0825,-2.6638;4.1083,-.6531,-.7747;5.5283,-.6848,-2.7094;4.8218,.0344,-1.7504;-3.2279,2.9248,2.1496;6.2426,-2.9261,-3.6669;-2.4223,5.1068,2.5516;-1.6652,-.1012,2.2535;-5.0305,.3622,1.1038;-3.9224,.4197,2.4748;.0412,-1.0695,-1.567;-2.0697,-.365,-2.6621;-4.5836,2.6571,.6587;.5366,.4528,2.6389;.4097,-1.2073,3.2266;1.9744,-.5986,2.6918;4.1343,-3.3762,.8752;2.833,-3.6751,-.2927;3.5453,-.1345,-.0112;6.0922,-.1762,-3.4824;4.8277,1.119,-1.7637;5.5452,-3.5791,-4.1986;6.7764,-2.3144,-4.3966;6.9623,-3.5717,-3.1563;-1.3828,4.8263,2.3726;-2.6191,6.1065,2.1694;-2.6258,5.0601,3.6229; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyribencarb CONF133 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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4.556484 6.622947 10.011300 9.739655 11.627038 9.410712 11.169766 10.057033 2.032864 12.926321 3.775654 4.320790 2.380022 2.956628 6.342744 5.145933 0.000000 6.605081 3.642697 5.460416 3.624135 5.133456 3.284712 6.892434 4.047435 2.743696 2.778394 4.764842 4.968222 4.018585 2.152034 4.972448 1.091115 5.572255 5.031045 7.693193 5.062920 7.403804 6.148504 4.529997 9.150894 5.515643 2.302884 5.775528 4.462138 4.500309 5.963432 5.915785 0.000000 7.157082 3.173744 6.744237 4.668782 5.957655 3.040896 6.798877 4.496174 3.047670 3.140120 5.197905 5.468675 4.391831 2.146884 5.439675 1.095169 5.552321 4.569999 7.834361 5.476991 7.855536 6.766008 5.609464 9.192225 6.952998 2.544735 6.046952 4.688273 4.809787 6.444753 6.816280 1.765639 0.000000 7.886747 2.306217 7.218796 5.396516 6.839303 2.647589 5.669279 5.409091 3.470551 4.031173 6.312854 6.149351 4.589133 2.146413 5.823954 1.088087 4.358489 3.667500 6.581540 4.071057 6.466159 5.314296 6.306509 8.004232 7.204387 3.699482 7.246613 5.988041 4.700733 6.713747 7.598773 1.782067 1.761992 0.000000 9.859736 2.007552 10.694655 9.055380 9.993580 3.199657 2.760156 7.936369 5.528844 6.690510 9.194774 8.154051 5.892360 4.230659 7.253754 4.577371 2.144096 1.093034 4.008025 3.184097 4.694266 4.358762 9.773883 5.027685 10.851833 6.801459 9.900629 9.048706 5.295225 7.750535 10.604298 5.542228 4.909815 3.959852 0.000000 8.629142 2.075583 10.243100 8.739677 9.281160 2.466555 2.611446 7.012620 4.672657 5.936099 8.374686 7.011749 4.725652 3.712485 5.996298 4.599277 2.144272 1.093157 3.908103 3.315345 4.695422 4.454317 9.287480 4.855029 10.622187 6.284047 8.949009 8.370295 4.025840 6.372441 9.798398 5.559466 4.934365 4.371396 1.773919 0.000000 8.244847 2.501272 8.339850 7.189764 8.161746 2.761936 3.367370 6.522697 4.252878 5.415831 7.799453 6.626997 4.477563 3.265639 5.737876 3.663401 2.153532 2.774386 3.827952 1.081164 3.393480 2.163974 7.739747 5.332251 8.345750 5.681472 8.662233 7.890130 3.946373 6.213629 8.620971 4.052206 4.633163 3.160614 3.411980 3.622543 0.000000 10.784888 6.107324 11.668886 11.032788 11.600599 6.320193 3.365612 9.913654 7.810526 9.111945 11.327836 9.509525 7.346003 7.194177 8.283048 7.921495 3.808396 5.319805 2.157376 3.390425 1.083622 2.158318 11.322527 2.760207 11.696901 9.647989 12.043183 11.667753 6.409492 8.205206 11.796184 8.290459 8.852416 7.433465 5.749972 5.747975 4.305589 0.000000 9.337567 4.898157 9.429315 8.791951 9.583779 5.011448 3.862609 8.166920 6.161484 7.311735 9.462869 7.974073 5.962717 5.535230 6.950905 6.027349 3.380441 4.697317 3.392870 2.153074 2.153786 1.084609 9.136063 4.688985 9.332123 7.732070 10.294665 9.747782 5.266787 7.112236 9.839084 6.183928 7.059301 5.562698 5.258438 5.396842 2.507401 2.496065 0.000000 11.205612 6.239341 13.263902 12.329218 12.609457 6.455928 2.712506 10.450740 8.270404 9.667785 11.954192 9.940963 7.664599 7.667864 8.595782 8.682689 3.980460 4.954028 2.144177 4.727512 3.254947 4.424339 12.631975 1.093340 13.582795 10.281774 12.469774 12.253992 6.596779 8.407041 12.848224 9.385868 9.334499 8.313359 5.270222 4.756216 5.779249 3.520182 5.339951 0.000000 11.987837 6.922641 13.546423 12.743935 13.176317 7.239554 3.345830 11.206603 9.013150 10.397091 12.689796 10.725011 8.458028 8.353880 9.399436 9.219035 4.466611 5.743296 2.164426 4.795500 2.657042 4.042289 13.053248 1.091624 13.710188 10.971888 13.297447 13.006003 7.410770 9.222943 13.391134 9.802627 9.993688 8.732058 5.991619 5.851831 5.867205 2.423999 4.745254 1.776071 0.000000 12.317056 6.280503 13.836567 12.757291 13.330402 6.850450 2.716002 11.240161 8.909566 10.293109 12.704893 10.912939 8.545271 8.050014 9.632419 8.811471 3.982003 4.948314 2.144299 4.726104 3.254283 4.423011 13.198377 1.093396 13.998907 10.758448 13.321123 12.888684 7.529213 9.597143 13.662417 9.543164 9.448227 8.241322 4.928355 5.026161 5.777780 3.520378 5.338386 1.759161 1.775851 0.000000 6.554699 8.115937 2.088694 2.658210 3.919447 7.449434 10.602619 5.193551 5.856244 5.164318 4.974798 5.898343 6.500069 6.330676 6.522386 5.856669 9.368369 9.338601 10.976091 8.371500 10.196269 8.857698 2.658886 12.438778 1.091436 4.937068 5.902830 5.087091 7.232530 7.264311 4.229427 4.783543 6.351911 6.387721 9.998150 9.856535 7.387720 10.732359 8.332179 12.721241 12.782253 13.066682 0.000000 6.889939 9.806384 2.019781 3.727997 4.254423 9.040416 12.191961 6.117939 7.247950 6.429972 5.603626 6.681284 7.730485 7.920122 7.475318 7.550816 10.996087 11.006938 12.503713 9.980817 11.674950 10.373080 3.239487 13.934818 1.088151 6.281141 6.320378 5.842259 8.516617 8.094782 4.247347 6.491694 7.986385 8.144408 11.713451 11.465877 9.039008 12.136799 9.787732 14.178060 14.223187 14.623068 1.791193 0.000000 7.094569 9.235741 2.088612 2.677036 3.902506 8.576181 12.031417 5.735526 6.833706 5.855137 5.046899 6.633843 7.605173 7.357722 7.520082 6.735976 10.761178 10.548832 12.512924 9.865500 11.814932 10.468847 2.663229 13.984629 1.091428 5.425668 5.847947 4.953114 8.462901 8.321212 4.288815 5.674170 6.975109 7.351919 11.154450 11.019752 8.847211 12.406014 10.005202 14.232987 14.390910 14.573927 1.778428 1.790931 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7378,3.1538,.5894;2.703,-1.0644,-1.8407;-5.2693,-1.6069,1.6255;-4.1145,-2.1074,-.269;-4.9875,-.019,.078;1.7532,-.1366,-1.4009;5.7058,.2492,-.2295;-2.8573,.9309,-.7624;-.4901,.325,-.8974;-1.8361,.0736,-1.181;-4.3014,.5845,-1.0608;-2.4937,2.0574,-.0238;-.1667,1.4791,-.1666;.5634,-.6175,-1.3518;-1.1618,2.3414,.2694;.1983,-2.0303,-1.7262;4.5598,-.4273,-.3467;4.0027,-.4833,-1.7545;6.2902,.337,.9737;3.9332,-1.054,.7309;5.7285,-.2557,2.1092;4.5348,-.9591,1.9809;-4.7274,-1.3133,.4169;7.5808,1.1113,1.0363;-5.0926,-2.9642,2.0639;-2.1259,-.8152,-1.7264;-4.8619,1.473,-1.3519;-4.3427,-.1255,-1.8864;.8697,1.6873,.0652;-.914,3.2245,.8444;-5.3329,.5878,.8066;-.5955,-2.4105,-1.0813;-.1651,-2.0662,-2.7587;1.068,-2.6808,-1.6603;4.6377,-1.1223,-2.3736;3.9972,.5213,-2.1856;3.0055,-1.5901,.586;6.2195,-.164,3.0709;4.079,-1.4281,2.8462;7.4211,2.137,.6932;7.9891,1.1393,2.0483;8.3223,.6611,.3708;-4.0316,-3.2055,2.1503;-5.5768,-3.0186,3.0369;-5.5612,-3.6585,1.3642; 0.3415025 0.0762779 0.0718750 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= 678 RedAO= T EigKep= 1.35D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 9.35D-07 NBFU= 675 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= 679 679 679 679 679 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.43096133366 -1548.43096133362 0.000000000039 -1548.43096133 2 1.542862538373e+03 -8.010553381308e+03 2.729341261648e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830147805 LenY= 2829652893 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. PT678.500S 2022-05-17T12:20:17.000 -101.56516 -19.17264 -19.16988 -19.10357 -14.36351 -14.34769 -14.30833 -10.32419 -10.24811 -10.22883 -10.22645 -10.22617 -10.22572 -10.21935 -10.21725 -10.20391 -10.20111 -10.19507 -10.19433 -10.19176 -10.19030 -10.18155 -10.18022 -10.17658 -10.16807 -9.47984 -7.24420 -7.23477 -7.23445 -1.11625 -1.09863 -1.02447 -0.95211 -0.94461 -0.90891 -0.89438 -0.84717 -0.80813 -0.79778 -0.79107 -0.76506 -0.74012 -0.72996 -0.71401 -0.69414 -0.68769 -0.63599 -0.62208 -0.61837 -0.60678 -0.59322 -0.56404 -0.55775 -0.52993 -0.51840 -0.50724 -0.50238 -0.49992 -0.49330 -0.48634 -0.47548 -0.46584 -0.46303 -0.45824 -0.44846 -0.44572 -0.44137 -0.43897 -0.42893 -0.42735 -0.41547 -0.41063 -0.40793 -0.40370 -0.40099 -0.39469 -0.38804 -0.37925 -0.37712 -0.37225 -0.36801 -0.36496 -0.36210 -0.34678 -0.32996 -0.31226 -0.29539 -0.29049 -0.28715 -0.28463 -0.27603 -0.26907 -0.26280 -0.25597 -0.23625 -0.05821 -0.03652 -0.03164 -0.01910 -0.00527 -0.00221 0.00503 0.01222 0.01344 0.01538 0.01648 0.02089 0.02724 0.02923 0.03174 0.03674 0.03690 0.03889 0.04594 0.04889 0.05185 0.05272 0.05766 0.06072 0.06313 0.06486 0.06832 0.07252 0.07512 0.07735 0.08376 0.08490 0.08853 0.09162 0.09355 0.09738 0.10236 0.10603 0.10906 0.11120 0.11588 0.11650 0.12008 0.12284 0.12678 0.12707 0.13028 0.13413 0.13795 0.13940 0.14214 0.14615 0.14647 0.15034 0.15287 0.15450 0.15720 0.15866 0.16376 0.16578 0.16846 0.17110 0.17257 0.17767 0.17816 0.18124 0.18440 0.18604 0.18984 0.19319 0.19439 0.19764 0.20001 0.20441 0.20557 0.20810 0.21200 0.21352 0.21599 0.21740 0.21971 0.22119 0.22333 0.22460 0.22659 0.23017 0.23143 0.23403 0.23645 0.24186 0.24283 0.24521 0.24760 0.24783 0.24966 0.25427 0.25875 0.26239 0.26252 0.26364 0.26656 0.27025 0.27366 0.27485 0.27919 0.28074 0.28334 0.28807 0.29125 0.29146 0.29417 0.29935 0.30094 0.30460 0.30823 0.30888 0.31517 0.31691 0.32214 0.32334 0.32910 0.33640 0.33764 0.34021 0.34250 0.34541 0.35159 0.35414 0.36189 0.36473 0.36953 0.37314 0.37480 0.37949 0.38683 0.38761 0.39330 0.40158 0.40617 0.41478 0.41638 0.42407 0.43029 0.43112 0.43443 0.44359 0.44647 0.45575 0.46852 0.47544 0.47907 0.48867 0.49587 0.49672 0.50782 0.50904 0.51682 0.52086 0.52713 0.53629 0.53970 0.54073 0.55120 0.55212 0.55673 0.56947 0.57112 0.57752 0.57854 0.58142 0.58931 0.59125 0.59843 0.60188 0.60862 0.61144 0.61491 0.62013 0.62451 0.62785 0.63257 0.63980 0.64527 0.64663 0.65133 0.65675 0.66453 0.66695 0.67640 0.67723 0.67943 0.68501 0.69038 0.69556 0.69619 0.70102 0.70381 0.71027 0.71230 0.71691 0.71957 0.72796 0.73111 0.73347 0.73618 0.74219 0.74583 0.75485 0.75872 0.76107 0.77539 0.77777 0.78824 0.79614 0.79835 0.81100 0.81954 0.82303 0.83505 0.83731 0.84310 0.85413 0.85717 0.86656 0.86953 0.88042 0.88423 0.89099 0.89151 0.89604 0.89830 0.90807 0.91326 0.91959 0.93012 0.93165 0.93696 0.94567 0.95601 0.95819 0.96456 0.96672 0.97493 0.97693 0.98575 0.99396 0.99683 1.00295 1.00897 1.01416 1.01842 1.02063 1.03657 1.04265 1.04624 1.04754 1.06624 1.07788 1.08058 1.08728 1.10208 1.11238 1.12445 1.13203 1.14192 1.14795 1.16515 1.17155 1.17708 1.18175 1.19056 1.20008 1.21017 1.23037 1.23901 1.24161 1.25961 1.26896 1.27676 1.28385 1.28959 1.30033 1.30667 1.32051 1.32495 1.33704 1.34541 1.37001 1.37933 1.38970 1.39442 1.40747 1.42132 1.42743 1.43956 1.45216 1.45595 1.45768 1.46191 1.47465 1.48059 1.48963 1.51121 1.51410 1.52929 1.53336 1.53818 1.54246 1.55006 1.55240 1.55791 1.56116 1.56455 1.57014 1.57054 1.57774 1.59447 1.59884 1.60406 1.61360 1.61971 1.62407 1.63062 1.64128 1.64700 1.65611 1.66120 1.66711 1.67705 1.68753 1.69734 1.70306 1.70946 1.71288 1.72138 1.73022 1.73526 1.74561 1.74625 1.75410 1.75918 1.77118 1.77586 1.79221 1.80195 1.80851 1.81651 1.82944 1.83481 1.83850 1.84737 1.84894 1.85246 1.86723 1.86872 1.88158 1.89462 1.89544 1.90361 1.91332 1.92917 1.93663 1.93931 1.94871 1.95200 1.96301 1.97060 1.97805 1.99577 2.01510 2.02169 2.03026 2.03854 2.05748 2.06797 2.07516 2.08294 2.09924 2.10311 2.10918 2.11355 2.12248 2.13338 2.14178 2.15083 2.15871 2.17963 2.18397 2.19717 2.20431 2.22086 2.23441 2.24542 2.25113 2.26877 2.27340 2.30860 2.31340 2.32665 2.34106 2.37012 2.38026 2.38522 2.40506 2.41204 2.41709 2.42489 2.44774 2.45281 2.46284 2.46824 2.47097 2.47630 2.48952 2.49077 2.49907 2.50626 2.51690 2.51899 2.52744 2.53434 2.55282 2.55852 2.56366 2.58564 2.59088 2.59516 2.61563 2.62594 2.63093 2.63761 2.63987 2.65067 2.66035 2.66844 2.67066 2.68229 2.68449 2.70445 2.70848 2.71779 2.72611 2.72953 2.73477 2.74279 2.75774 2.76723 2.77411 2.77633 2.79065 2.80410 2.81261 2.81729 2.81977 2.83204 2.83604 2.85022 2.85475 2.86285 2.87948 2.88538 2.90946 2.91229 2.92107 2.93338 2.94231 2.94542 2.95901 2.97948 2.98977 3.00495 3.01552 3.02586 3.03543 3.04222 3.04985 3.05742 3.06679 3.08226 3.08888 3.10731 3.12002 3.14907 3.16290 3.19037 3.20481 3.21215 3.22289 3.23067 3.25329 3.29443 3.33210 3.35456 3.38155 3.38433 3.39408 3.41493 3.43257 3.43951 3.46815 3.50223 3.52273 3.56938 3.58135 3.60597 3.62105 3.64157 3.68792 3.77219 3.78994 3.79113 3.79459 3.81863 3.82607 3.83227 3.85289 3.86552 3.89698 3.90439 3.94049 3.96789 3.97433 3.98544 4.00086 4.03828 4.04377 4.07432 4.08460 4.12141 4.17414 4.21380 4.27857 4.31107 4.35288 4.45783 4.48108 4.49814 4.73916 4.81152 4.84058 4.89627 5.00745 5.09060 5.10890 5.22951 5.26563 5.39672 5.50625 5.69474 5.77186 5.87050 9.80053 23.55123 23.69794 23.83656 23.87115 23.88636 23.89129 23.90141 23.90872 23.91896 23.95667 23.96318 23.98187 24.00657 24.03473 24.07866 24.08898 24.15072 24.16098 25.87830 26.19686 26.70067 35.57827 35.59890 35.68965 49.90411 49.94876 50.02366 215.79868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.400716 0.165027 -0.166553 -0.341448 -0.291830 -0.240133 0.054390 0.115978 0.651990 -0.155772 -0.773655 -0.017477 -0.300574 -0.004069 -0.560459 -0.655940 -0.502986 -0.080658 -0.054037 0.545972 0.076503 -0.784349 0.065435 -0.277474 -0.158543 0.147266 0.198280 0.172534 0.158929 0.144929 0.286223 0.178855 0.175027 0.176083 0.175749 0.178447 0.133009 0.123154 0.128553 0.157772 0.133163 0.156499 0.156246 0.150266 0.158962 -0.00000 -0.4439 -0.8260 2.2653 2.4518 -147.9215 -153.5645 -147.0229 0.6752 6.1947 -3.3686 1.5815 -4.0616 2.4800 0.6752 6.1947 -3.3686 -39.2721 -25.0125 14.0207 -22.8717 -1.8719 73.0342 -9.9170 -23.2617 23.6518 30.5606 -15341.9788 -2524.6127 -1541.0712 142.0198 168.3565 152.6762 -34.5364 -35.7682 -25.4437 -3013.2513 -2703.3402 -655.1523 -79.9307 -130.6972 44.7253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-049 APULGAR 2022-05-17T00:00:00.000 0 Wavefunction pyribencarb CONF133 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4309613 RMSD=7.596e-09 Dipole=0.181945,0.9212909,-0.220373 Quadrupole=1.8329309,-0.4081901,-1.4247408,3.01902,-4.7439761,-0.5367537 PG=C01 [X(C18H20Cl1N3O3)] 0 -4.498335063 0.6750696282 -1.6304758134 0 2.558049284 -2.1516832514 1.0899567112 0 -3.3124775196 4.2403021859 1.8288133064 0 -2.4564714488 2.4692781763 2.9707850494 0 -4.1393548184 2.2002932564 1.4411266492 0 1.3863140302 -1.8048153006 0.4095049765 0 4.8072694601 -2.7434167759 -1.7257885222 0 -2.941298774 0.2065374222 0.583275259 0 -0.6537323125 -0.64848979 0.4257271213 0 -1.7383585739 -0.1850813492 1.1769505843 0 -4.0669343442 0.7419897985 1.4439044507 0 -3.0279651893 0.1391532497 -0.8076927548 0 -0.7895002964 -0.7169083267 -0.969736104 0 0.6108423212 -1.044905293 1.0953741047 0 -1.9692279145 -0.3248625251 -1.5850122378 0 0.9053382767 -0.5635329692 2.4922278887 0 4.1307521735 -2.0476924828 -0.8076984813 0 3.4057106463 -2.8959073139 0.2170823326 0 5.5002811932 -2.0824637686 -2.6638136435 0 4.1082908449 -0.6530581077 -0.7747174256 0 5.5282846653 -0.6848370266 -2.7094208387 0 4.8217864696 0.0344416975 -1.7503771585 0 -3.2278731053 2.9247924102 2.1495851946 0 6.24255917 -2.9261492899 -3.6668671118 0 -2.4223194143 5.106846791 2.5516132152 0 -1.6652052678 -0.1012295094 2.2534872481 0 -5.0305017887 0.3622222879 1.1038398214 0 -3.9224433508 0.4196732448 2.4747760588 0 0.041176529 -1.0695011674 -1.5670250732 0 -2.0697203973 -0.3649645775 -2.662137565 0 -4.5836302163 2.6571378989 0.6586724312 0 0.5365518086 0.4528403189 2.6389061636 0 0.4097227025 -1.207268843 3.2266416203 0 1.9743836735 -0.5986351948 2.6918348716 0 4.1343416532 -3.3762043065 0.8752125823 0 2.8329926549 -3.6751020998 -0.2926655164 0 3.5452976369 -0.1344523251 -0.0111716721 0 6.0921974653 -0.1762188555 -3.4824326009 0 4.8277235241 1.1189521696 -1.7637184701 0 5.5451977066 -3.5790969669 -4.1985985426 0 6.7764076365 -2.3144394677 -4.3965656341 0 6.9623066166 -3.5717460794 -3.1562955413 0 -1.3828457128 4.8263173249 2.3726419969 0 -2.6190575834 6.1064939106 2.1694199265 0 -2.6258386806 5.0601478926 3.6228811045 Gaussian 16 17-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4983,.6751,-1.6305;2.558,-2.1517,1.09;-3.3125,4.2403,1.8288;-2.4565,2.4693,2.9708;-4.1394,2.2003,1.4411;1.3863,-1.8048,.4095;4.8073,-2.7434,-1.7258;-2.9413,.2065,.5833;-.6537,-.6485,.4257;-1.7384,-.1851,1.177;-4.0669,.742,1.4439;-3.028,.1392,-.8077;-.7895,-.7169,-.9697;.6108,-1.0449,1.0954;-1.9692,-.3249,-1.585;.9053,-.5635,2.4922;4.1308,-2.0477,-.8077;3.4057,-2.8959,.2171;5.5003,-2.0825,-2.6638;4.1083,-.6531,-.7747;5.5283,-.6848,-2.7094;4.8218,.0344,-1.7504;-3.2279,2.9248,2.1496;6.2426,-2.9261,-3.6669;-2.4223,5.1068,2.5516;-1.6652,-.1012,2.2535;-5.0305,.3622,1.1038;-3.9224,.4197,2.4748;.0412,-1.0695,-1.567;-2.0697,-.365,-2.6621;-4.5836,2.6571,.6587;.5366,.4528,2.6389;.4097,-1.2073,3.2266;1.9744,-.5986,2.6918;4.1343,-3.3762,.8752;2.833,-3.6751,-.2927;3.5453,-.1345,-.0112;6.0922,-.1762,-3.4824;4.8277,1.119,-1.7637;5.5452,-3.5791,-4.1986;6.7764,-2.3144,-4.3966;6.9623,-3.5717,-3.1563;-1.3828,4.8263,2.3726;-2.6191,6.1065,2.1694;-2.6258,5.0601,3.6229; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CON #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 pyribencarb CONF133 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 703 A 678 A 678 1077 703 95 95 2189.9629147403 45 45 45 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 -0.0442947877 0.000000 8.073651 0.000000 5.107232 8.710136 0.000000 5.344155 7.073628 2.274505 0.000000 3.448176 7.994888 2.235098 2.290045 0.000000 6.703764 1.398676 7.786946 6.292458 6.902040 0.000000 9.914102 3.652063 11.284406 10.099105 10.701014 4.140457 0.000000 2.746740 6.005061 4.237971 3.324945 2.479175 4.775350 8.606644 0.000000 4.556397 3.607815 5.739152 4.409951 4.614777 2.345025 6.232197 2.447213 0.000000 4.029761 4.725909 4.742024 3.283162 3.394788 3.602234 7.603698 1.397455 1.398391 0.000000 3.105221 7.238027 3.599382 2.812202 1.460103 6.106891 10.047214 1.514743 3.823620 2.520514 0.000000 1.768097 6.328709 4.883803 4.475822 3.246640 4.974580 8.398989 1.395293 2.789030 2.388938 2.551972 0.000000 4.016172 4.184137 6.226655 5.334631 5.054092 2.796429 6.000182 2.809775 1.403721 2.406540 4.323843 2.402046 0.000000 6.040883 2.239777 6.622974 5.027431 5.763266 1.284226 5.334220 3.800797 1.484830 2.502938 5.019568 4.273708 2.516589 0.000000 2.719984 5.566774 5.856556 5.366555 4.499264 4.174688 7.196537 2.434908 2.424528 2.775118 3.835738 1.393004 1.387091 3.789419 0.000000 6.908727 2.687013 6.427046 4.552881 5.847433 2.471812 6.145618 4.362766 2.590047 2.976964 5.246605 5.182096 3.857615 1.506535 4.994395 0.000000 9.085788 2.466841 10.094144 8.835807 9.565420 3.012061 1.335888 7.551839 5.135212 6.469514 8.947296 7.485287 5.099620 4.125171 6.386088 4.847220 0.000000 8.867879 1.426292 9.932634 8.410308 9.186814 2.303361 2.400493 7.074163 4.644728 5.893333 8.401179 7.187068 4.874051 3.465385 6.224772 4.107082 1.515034 0.000000 10.423248 4.769938 11.739923 10.759971 11.318795 5.142675 1.340528 9.329704 7.033735 8.411268 10.788072 9.006206 6.655523 6.254169 7.748970 7.071451 2.306942 3.653557 0.000000 8.750443 2.850638 9.262351 8.177645 9.004179 3.184036 2.400564 7.230475 4.911003 6.181531 8.585030 7.180170 4.902088 3.985340 6.140075 4.576008 1.395205 2.551011 2.747639 0.000000 10.175784 5.040754 11.091061 10.294149 10.909366 5.304524 2.392728 9.130731 6.931653 8.255770 10.552449 8.803689 6.553010 6.227949 7.589899 6.960136 2.725256 4.237756 1.398651 2.400098 0.000000 9.342882 4.239239 9.831893 9.010596 9.755955 4.455382 2.778005 8.108085 5.931537 7.186998 9.471717 7.906846 5.714934 5.195704 6.802523 5.804812 2.387772 3.803040 2.403333 1.390555 1.391498 0.000000 4.578667 7.769834 1.356694 1.215287 1.362942 6.832846 10.569325 3.150296 4.729295 3.582734 2.442670 4.067584 5.379388 5.621886 5.108000 5.419341 9.360582 9.034354 11.154465 8.670171 10.644701 9.400045 0.000000 11.510103 6.066530 13.147595 12.200090 12.655282 6.438736 2.420999 10.593426 8.336420 9.729906 12.077288 10.174162 7.848893 7.611456 8.861956 8.485419 3.661456 4.809749 1.506286 4.252831 2.539758 3.802187 12.560005 0.000000 6.437419 8.923383 1.437262 2.670887 3.553793 8.177126 11.497381 5.306291 6.385232 5.510173 4.794137 6.027414 6.998723 7.011758 6.842545 6.574955 10.267188 10.171531 11.901868 9.321473 11.155007 9.834301 2.360488 13.352103 0.000000 4.869747 4.836739 4.662912 2.783546 3.475392 3.951486 8.044173 2.124322 2.159463 1.082272 2.671094 3.359423 3.396335 2.722525 3.857009 2.622673 6.837595 6.137700 8.913436 6.542767 8.758844 7.624329 3.407277 10.274410 5.271258 0.000000 2.803133 7.994124 4.303103 3.814551 2.070365 6.808354 10.697361 2.158702 4.542850 3.338127 1.090105 2.777385 4.842554 5.814193 4.131998 6.165942 9.663863 9.086882 11.448541 9.384951 11.274984 10.262630 3.303002 12.674973 5.604474 3.586321 0.000000 4.153309 7.108191 3.922567 2.568264 2.070287 6.115276 10.191063 2.141459 4.003005 2.611571 1.089707 3.413705 4.792892 4.959679 4.566319 4.926913 9.039717 8.354166 11.020596 8.729413 10.835686 9.719150 2.619885 12.338622 4.921978 2.327108 1.763678 0.000000 4.863612 3.816454 7.139519 6.273191 6.100604 2.501350 5.053993 3.891944 2.152025 3.387971 5.405902 3.384828 1.082174 2.722773 2.143953 4.180947 4.272946 4.223611 5.659581 4.164444 5.617952 4.909841 6.360366 6.805411 7.821718 4.294834 5.908068 5.853553 0.000000 2.836224 6.219874 6.551455 6.317620 5.263147 4.842761 7.336673 3.408661 3.408859 3.857558 4.698275 2.147402 2.151058 4.665472 1.082546 5.954653 6.687031 6.684005 7.762392 6.466311 7.604882 6.963024 5.942768 8.755749 7.566257 4.939287 4.845370 5.516894 2.480228 0.000000 3.029203 8.620577 2.343388 3.147374 1.009120 7.457301 11.092369 2.950996 5.140577 4.054922 2.133391 3.303115 5.332103 6.393620 4.556484 6.622947 10.011300 9.739655 11.627038 9.410712 11.169766 10.057033 2.032864 12.926321 3.775654 4.320790 2.380022 2.956628 6.342744 5.145933 0.000000 6.605081 3.642697 5.460416 3.624135 5.133456 3.284712 6.892434 4.047435 2.743696 2.778394 4.764842 4.968222 4.018585 2.152034 4.972448 1.091115 5.572255 5.031045 7.693193 5.062920 7.403804 6.148504 4.529997 9.150894 5.515643 2.302884 5.775528 4.462138 4.500309 5.963432 5.915785 0.000000 7.157082 3.173744 6.744237 4.668782 5.957655 3.040896 6.798877 4.496174 3.047670 3.140120 5.197905 5.468675 4.391831 2.146884 5.439675 1.095169 5.552321 4.569999 7.834361 5.476991 7.855536 6.766008 5.609464 9.192225 6.952998 2.544735 6.046952 4.688273 4.809787 6.444753 6.816280 1.765639 0.000000 7.886747 2.306217 7.218796 5.396516 6.839303 2.647589 5.669279 5.409091 3.470551 4.031173 6.312854 6.149351 4.589133 2.146413 5.823954 1.088087 4.358489 3.667500 6.581540 4.071057 6.466159 5.314296 6.306509 8.004232 7.204387 3.699482 7.246613 5.988041 4.700733 6.713747 7.598773 1.782067 1.761992 0.000000 9.859736 2.007552 10.694655 9.055380 9.993580 3.199657 2.760156 7.936369 5.528844 6.690510 9.194774 8.154051 5.892360 4.230659 7.253754 4.577371 2.144096 1.093034 4.008025 3.184097 4.694266 4.358762 9.773883 5.027685 10.851833 6.801459 9.900629 9.048706 5.295225 7.750535 10.604298 5.542228 4.909815 3.959852 0.000000 8.629142 2.075583 10.243100 8.739677 9.281160 2.466555 2.611446 7.012620 4.672657 5.936099 8.374686 7.011749 4.725652 3.712485 5.996298 4.599277 2.144272 1.093157 3.908103 3.315345 4.695422 4.454317 9.287480 4.855029 10.622187 6.284047 8.949009 8.370295 4.025840 6.372441 9.798398 5.559466 4.934365 4.371396 1.773919 0.000000 8.244847 2.501272 8.339850 7.189764 8.161746 2.761936 3.367370 6.522697 4.252878 5.415831 7.799453 6.626997 4.477563 3.265639 5.737876 3.663401 2.153532 2.774386 3.827952 1.081164 3.393480 2.163974 7.739747 5.332251 8.345750 5.681472 8.662233 7.890130 3.946373 6.213629 8.620971 4.052206 4.633163 3.160614 3.411980 3.622543 0.000000 10.784888 6.107324 11.668886 11.032788 11.600599 6.320193 3.365612 9.913654 7.810526 9.111945 11.327836 9.509525 7.346003 7.194177 8.283048 7.921495 3.808396 5.319805 2.157376 3.390425 1.083622 2.158318 11.322527 2.760207 11.696901 9.647989 12.043183 11.667753 6.409492 8.205206 11.796184 8.290459 8.852416 7.433465 5.749972 5.747975 4.305589 0.000000 9.337567 4.898157 9.429315 8.791951 9.583779 5.011448 3.862609 8.166920 6.161484 7.311735 9.462869 7.974073 5.962717 5.535230 6.950905 6.027349 3.380441 4.697317 3.392870 2.153074 2.153786 1.084609 9.136063 4.688985 9.332123 7.732070 10.294665 9.747782 5.266787 7.112236 9.839084 6.183928 7.059301 5.562698 5.258438 5.396842 2.507401 2.496065 0.000000 11.205612 6.239341 13.263902 12.329218 12.609457 6.455928 2.712506 10.450740 8.270404 9.667785 11.954192 9.940963 7.664599 7.667864 8.595782 8.682689 3.980460 4.954028 2.144177 4.727512 3.254947 4.424339 12.631975 1.093340 13.582795 10.281774 12.469774 12.253992 6.596779 8.407041 12.848224 9.385868 9.334499 8.313359 5.270222 4.756216 5.779249 3.520182 5.339951 0.000000 11.987837 6.922641 13.546423 12.743935 13.176317 7.239554 3.345830 11.206603 9.013150 10.397091 12.689796 10.725011 8.458028 8.353880 9.399436 9.219035 4.466611 5.743296 2.164426 4.795500 2.657042 4.042289 13.053248 1.091624 13.710188 10.971888 13.297447 13.006003 7.410770 9.222943 13.391134 9.802627 9.993688 8.732058 5.991619 5.851831 5.867205 2.423999 4.745254 1.776071 0.000000 12.317056 6.280503 13.836567 12.757291 13.330402 6.850450 2.716002 11.240161 8.909566 10.293109 12.704893 10.912939 8.545271 8.050014 9.632419 8.811471 3.982003 4.948314 2.144299 4.726104 3.254283 4.423011 13.198377 1.093396 13.998907 10.758448 13.321123 12.888684 7.529213 9.597143 13.662417 9.543164 9.448227 8.241322 4.928355 5.026161 5.777780 3.520378 5.338386 1.759161 1.775851 0.000000 6.554699 8.115937 2.088694 2.658210 3.919447 7.449434 10.602619 5.193551 5.856244 5.164318 4.974798 5.898343 6.500069 6.330676 6.522386 5.856669 9.368369 9.338601 10.976091 8.371500 10.196269 8.857698 2.658886 12.438778 1.091436 4.937068 5.902830 5.087091 7.232530 7.264311 4.229427 4.783543 6.351911 6.387721 9.998150 9.856535 7.387720 10.732359 8.332179 12.721241 12.782253 13.066682 0.000000 6.889939 9.806384 2.019781 3.727997 4.254423 9.040416 12.191961 6.117939 7.247950 6.429972 5.603626 6.681284 7.730485 7.920122 7.475318 7.550816 10.996087 11.006938 12.503713 9.980817 11.674950 10.373080 3.239487 13.934818 1.088151 6.281141 6.320378 5.842259 8.516617 8.094782 4.247347 6.491694 7.986385 8.144408 11.713451 11.465877 9.039008 12.136799 9.787732 14.178060 14.223187 14.623068 1.791193 0.000000 7.094569 9.235741 2.088612 2.677036 3.902506 8.576181 12.031417 5.735526 6.833706 5.855137 5.046899 6.633843 7.605173 7.357722 7.520082 6.735976 10.761178 10.548832 12.512924 9.865500 11.814932 10.468847 2.663229 13.984629 1.091428 5.425668 5.847947 4.953114 8.462901 8.321212 4.288815 5.674170 6.975109 7.351919 11.154450 11.019752 8.847211 12.406014 10.005202 14.232987 14.390910 14.573927 1.778428 1.790931 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7378,3.1538,.5894;2.703,-1.0644,-1.8407;-5.2693,-1.6069,1.6255;-4.1145,-2.1074,-.269;-4.9875,-.019,.078;1.7532,-.1366,-1.4009;5.7058,.2492,-.2295;-2.8573,.9309,-.7624;-.4901,.325,-.8974;-1.8361,.0736,-1.181;-4.3014,.5845,-1.0608;-2.4937,2.0574,-.0238;-.1667,1.4791,-.1666;.5634,-.6175,-1.3518;-1.1618,2.3414,.2694;.1983,-2.0303,-1.7262;4.5598,-.4273,-.3467;4.0027,-.4833,-1.7545;6.2902,.337,.9737;3.9332,-1.054,.7309;5.7285,-.2557,2.1092;4.5348,-.9591,1.9809;-4.7274,-1.3133,.4169;7.5808,1.1113,1.0363;-5.0926,-2.9642,2.0639;-2.1259,-.8152,-1.7264;-4.8619,1.473,-1.3519;-4.3427,-.1255,-1.8864;.8697,1.6873,.0652;-.914,3.2245,.8444;-5.3329,.5878,.8066;-.5955,-2.4105,-1.0813;-.1651,-2.0662,-2.7587;1.068,-2.6808,-1.6603;4.6377,-1.1223,-2.3736;3.9972,.5213,-2.1856;3.0055,-1.5901,.586;6.2195,-.164,3.0709;4.079,-1.4281,2.8462;7.4211,2.137,.6932;7.9891,1.1393,2.0483;8.3223,.6611,.3708;-4.0316,-3.2055,2.1503;-5.5768,-3.0186,3.0369;-5.5612,-3.6585,1.3642; 0.3415025 0.0762779 0.0718750 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= 678 RedAO= T EigKep= 1.35D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 9.35D-07 NBFU= 675 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= 679 679 679 679 679 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.43096133366 -1548.43096133358 0.000000000077 -1548.43096133 2 1.542862538373e+03 -8.010553381308e+03 2.729341261648e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830147805 LenY= 2829652893 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 4.4750 277.06 0.4032 0.000 95 96 0.66994 95 97 -0.12165 95 98 0.10678 -1548.26650703 2 Singlet-A 4.6792 264.97 0.0080 0.000 91 96 0.18138 92 96 0.38385 95 97 0.14172 95 98 0.51904 3 Singlet-A 4.7651 260.19 0.0793 0.000 93 96 -0.28899 93 97 0.45803 95 96 0.16281 95 97 0.39634 4 Singlet-A 4.8086 257.84 0.0246 0.000 89 96 0.14404 90 96 -0.15989 94 96 0.65360 5 Singlet-A 4.9277 251.61 0.0034 0.000 93 96 0.36185 93 97 -0.24635 95 97 0.52335 6 Singlet-A 5.0874 243.71 0.0004 0.000 89 96 -0.35374 90 96 0.36672 93 96 0.26805 93 97 0.28085 94 96 0.19348 7 Singlet-A 5.1652 240.04 0.0365 0.000 89 96 -0.15985 90 96 0.13979 91 96 0.44673 92 96 -0.30728 93 96 -0.28851 93 97 -0.19158 95 98 0.10303 8 Singlet-A 5.1988 238.49 0.0047 0.000 93 99 0.45204 94 97 0.11333 95 99 0.49577 9 Singlet-A 5.2266 237.22 0.0350 0.000 89 96 0.15412 90 96 -0.24559 91 96 0.24159 92 96 -0.31233 93 96 0.33880 93 97 0.27079 95 98 0.10011 95 99 0.14357 10 Singlet-A 5.2636 235.55 0.0628 0.000 88 99 0.24821 91 96 0.10941 93 99 -0.11482 94 97 0.62078 PT23556.400S 2022-05-17T12:44:51.000 -101.56516 -19.17264 -19.16988 -19.10357 -14.36351 -14.34769 -14.30833 -10.32419 -10.24811 -10.22883 -10.22645 -10.22617 -10.22572 -10.21935 -10.21725 -10.20391 -10.20111 -10.19507 -10.19433 -10.19176 -10.19030 -10.18155 -10.18022 -10.17658 -10.16807 -9.47984 -7.24420 -7.23477 -7.23445 -1.11625 -1.09863 -1.02447 -0.95211 -0.94461 -0.90891 -0.89438 -0.84717 -0.80813 -0.79778 -0.79107 -0.76506 -0.74012 -0.72996 -0.71401 -0.69414 -0.68769 -0.63599 -0.62208 -0.61837 -0.60678 -0.59322 -0.56404 -0.55775 -0.52993 -0.51840 -0.50724 -0.50238 -0.49992 -0.49330 -0.48634 -0.47548 -0.46584 -0.46303 -0.45824 -0.44846 -0.44572 -0.44137 -0.43897 -0.42893 -0.42735 -0.41547 -0.41063 -0.40793 -0.40370 -0.40099 -0.39469 -0.38804 -0.37925 -0.37712 -0.37225 -0.36801 -0.36496 -0.36210 -0.34678 -0.32996 -0.31226 -0.29539 -0.29049 -0.28715 -0.28463 -0.27603 -0.26907 -0.26280 -0.25597 -0.23625 -0.05821 -0.03652 -0.03164 -0.01910 -0.00527 -0.00221 0.00503 0.01222 0.01344 0.01538 0.01648 0.02089 0.02724 0.02923 0.03174 0.03674 0.03690 0.03889 0.04594 0.04889 0.05185 0.05272 0.05766 0.06072 0.06313 0.06486 0.06832 0.07252 0.07512 0.07735 0.08376 0.08490 0.08853 0.09162 0.09355 0.09738 0.10236 0.10603 0.10906 0.11120 0.11588 0.11650 0.12008 0.12284 0.12678 0.12707 0.13028 0.13413 0.13795 0.13940 0.14214 0.14615 0.14647 0.15034 0.15287 0.15450 0.15720 0.15866 0.16376 0.16578 0.16846 0.17110 0.17257 0.17767 0.17816 0.18124 0.18440 0.18604 0.18984 0.19319 0.19439 0.19764 0.20001 0.20441 0.20557 0.20810 0.21200 0.21352 0.21599 0.21740 0.21971 0.22119 0.22333 0.22460 0.22659 0.23017 0.23143 0.23403 0.23645 0.24186 0.24283 0.24521 0.24760 0.24783 0.24966 0.25427 0.25875 0.26239 0.26252 0.26364 0.26656 0.27025 0.27366 0.27485 0.27919 0.28074 0.28334 0.28807 0.29125 0.29146 0.29417 0.29935 0.30094 0.30460 0.30823 0.30888 0.31517 0.31691 0.32214 0.32334 0.32910 0.33640 0.33764 0.34021 0.34250 0.34541 0.35159 0.35414 0.36189 0.36473 0.36953 0.37314 0.37480 0.37949 0.38683 0.38761 0.39330 0.40158 0.40617 0.41478 0.41638 0.42407 0.43029 0.43112 0.43443 0.44359 0.44647 0.45575 0.46852 0.47544 0.47907 0.48867 0.49587 0.49672 0.50782 0.50904 0.51682 0.52086 0.52713 0.53629 0.53970 0.54073 0.55120 0.55212 0.55673 0.56947 0.57112 0.57752 0.57854 0.58142 0.58931 0.59125 0.59843 0.60188 0.60862 0.61144 0.61491 0.62013 0.62451 0.62785 0.63257 0.63980 0.64527 0.64663 0.65133 0.65675 0.66453 0.66695 0.67640 0.67723 0.67943 0.68501 0.69038 0.69556 0.69619 0.70102 0.70381 0.71027 0.71230 0.71691 0.71957 0.72796 0.73111 0.73347 0.73618 0.74219 0.74583 0.75485 0.75872 0.76107 0.77539 0.77777 0.78824 0.79614 0.79835 0.81100 0.81954 0.82303 0.83505 0.83731 0.84310 0.85413 0.85717 0.86656 0.86953 0.88042 0.88423 0.89099 0.89151 0.89604 0.89830 0.90807 0.91326 0.91959 0.93012 0.93165 0.93696 0.94567 0.95601 0.95819 0.96456 0.96672 0.97493 0.97693 0.98575 0.99396 0.99683 1.00295 1.00897 1.01416 1.01842 1.02063 1.03657 1.04265 1.04624 1.04754 1.06624 1.07788 1.08058 1.08728 1.10208 1.11238 1.12445 1.13203 1.14192 1.14795 1.16515 1.17155 1.17708 1.18175 1.19056 1.20008 1.21017 1.23037 1.23901 1.24161 1.25961 1.26896 1.27676 1.28385 1.28959 1.30033 1.30667 1.32051 1.32495 1.33704 1.34541 1.37001 1.37933 1.38970 1.39442 1.40747 1.42132 1.42743 1.43956 1.45216 1.45595 1.45768 1.46191 1.47465 1.48059 1.48963 1.51121 1.51410 1.52929 1.53336 1.53818 1.54246 1.55006 1.55240 1.55791 1.56116 1.56455 1.57014 1.57054 1.57774 1.59447 1.59884 1.60406 1.61360 1.61971 1.62407 1.63062 1.64128 1.64700 1.65611 1.66120 1.66711 1.67705 1.68753 1.69734 1.70306 1.70946 1.71288 1.72138 1.73022 1.73526 1.74561 1.74625 1.75410 1.75918 1.77118 1.77586 1.79221 1.80195 1.80851 1.81651 1.82944 1.83481 1.83850 1.84737 1.84894 1.85246 1.86723 1.86872 1.88158 1.89462 1.89544 1.90361 1.91332 1.92917 1.93663 1.93931 1.94871 1.95200 1.96301 1.97060 1.97805 1.99577 2.01510 2.02169 2.03026 2.03854 2.05748 2.06797 2.07516 2.08294 2.09924 2.10311 2.10918 2.11355 2.12248 2.13338 2.14178 2.15083 2.15871 2.17963 2.18397 2.19717 2.20431 2.22086 2.23441 2.24542 2.25113 2.26877 2.27340 2.30860 2.31340 2.32665 2.34106 2.37012 2.38026 2.38522 2.40506 2.41204 2.41709 2.42489 2.44774 2.45281 2.46284 2.46824 2.47097 2.47630 2.48952 2.49077 2.49907 2.50626 2.51690 2.51899 2.52744 2.53434 2.55282 2.55852 2.56366 2.58564 2.59088 2.59516 2.61563 2.62594 2.63093 2.63761 2.63987 2.65067 2.66035 2.66844 2.67066 2.68229 2.68449 2.70445 2.70848 2.71779 2.72611 2.72953 2.73477 2.74279 2.75774 2.76723 2.77411 2.77633 2.79065 2.80410 2.81261 2.81729 2.81977 2.83204 2.83604 2.85022 2.85475 2.86285 2.87948 2.88538 2.90946 2.91229 2.92107 2.93338 2.94231 2.94542 2.95901 2.97948 2.98977 3.00495 3.01552 3.02586 3.03543 3.04222 3.04985 3.05742 3.06679 3.08226 3.08888 3.10731 3.12002 3.14907 3.16290 3.19037 3.20481 3.21215 3.22289 3.23067 3.25329 3.29443 3.33210 3.35456 3.38155 3.38433 3.39408 3.41493 3.43257 3.43951 3.46815 3.50223 3.52273 3.56938 3.58135 3.60597 3.62105 3.64157 3.68792 3.77219 3.78994 3.79113 3.79459 3.81863 3.82607 3.83227 3.85289 3.86552 3.89698 3.90439 3.94049 3.96789 3.97433 3.98544 4.00086 4.03828 4.04377 4.07432 4.08460 4.12141 4.17414 4.21380 4.27857 4.31107 4.35288 4.45783 4.48108 4.49814 4.73916 4.81152 4.84058 4.89627 5.00745 5.09060 5.10890 5.22951 5.26563 5.39672 5.50625 5.69474 5.77186 5.87050 9.80053 23.55123 23.69794 23.83656 23.87115 23.88636 23.89129 23.90141 23.90872 23.91896 23.95667 23.96318 23.98187 24.00657 24.03473 24.07866 24.08898 24.15072 24.16098 25.87830 26.19686 26.70067 35.57827 35.59890 35.68965 49.90411 49.94876 50.02366 215.79868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.400716 0.165027 -0.166553 -0.341448 -0.291830 -0.240133 0.054390 0.115978 0.651990 -0.155772 -0.773655 -0.017477 -0.300574 -0.004069 -0.560459 -0.655940 -0.502986 -0.080658 -0.054037 0.545972 0.076503 -0.784349 0.065435 -0.277474 -0.158543 0.147266 0.198280 0.172534 0.158929 0.144929 0.286223 0.178855 0.175027 0.176083 0.175749 0.178447 0.133009 0.123154 0.128553 0.157772 0.133163 0.156499 0.156246 0.150266 0.158962 -0.00000 -0.4439 -0.8260 2.2653 2.4518 -147.9215 -153.5645 -147.0229 0.6752 6.1947 -3.3686 1.5815 -4.0616 2.4800 0.6752 6.1947 -3.3686 -39.2721 -25.0125 14.0207 -22.8717 -1.8719 73.0342 -9.9170 -23.2617 23.6518 30.5606 -15341.9788 -2524.6127 -1541.0712 142.0198 168.3565 152.6762 -34.5364 -35.7682 -25.4437 -3013.2513 -2703.3402 -655.1523 -79.9307 -130.6972 44.7253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-049 APULGAR 2022-05-17T00:00:00.000 0 Electronic spectrum pyribencarb CONF133 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4309613 RMSD=7.605e-09 PG=C01 [X(C18H20Cl1N3O3)] 0 -4.498335063 0.6750696282 -1.6304758134 0 2.558049284 -2.1516832514 1.0899567112 0 -3.3124775196 4.2403021859 1.8288133064 0 -2.4564714488 2.4692781763 2.9707850494 0 -4.1393548184 2.2002932564 1.4411266492 0 1.3863140302 -1.8048153006 0.4095049765 0 4.8072694601 -2.7434167759 -1.7257885222 0 -2.941298774 0.2065374222 0.583275259 0 -0.6537323125 -0.64848979 0.4257271213 0 -1.7383585739 -0.1850813492 1.1769505843 0 -4.0669343442 0.7419897985 1.4439044507 0 -3.0279651893 0.1391532497 -0.8076927548 0 -0.7895002964 -0.7169083267 -0.969736104 0 0.6108423212 -1.044905293 1.0953741047 0 -1.9692279145 -0.3248625251 -1.5850122378 0 0.9053382767 -0.5635329692 2.4922278887 0 4.1307521735 -2.0476924828 -0.8076984813 0 3.4057106463 -2.8959073139 0.2170823326 0 5.5002811932 -2.0824637686 -2.6638136435 0 4.1082908449 -0.6530581077 -0.7747174256 0 5.5282846653 -0.6848370266 -2.7094208387 0 4.8217864696 0.0344416975 -1.7503771585 0 -3.2278731053 2.9247924102 2.1495851946 0 6.24255917 -2.9261492899 -3.6668671118 0 -2.4223194143 5.106846791 2.5516132152 0 -1.6652052678 -0.1012295094 2.2534872481 0 -5.0305017887 0.3622222879 1.1038398214 0 -3.9224433508 0.4196732448 2.4747760588 0 0.041176529 -1.0695011674 -1.5670250732 0 -2.0697203973 -0.3649645775 -2.662137565 0 -4.5836302163 2.6571378989 0.6586724312 0 0.5365518086 0.4528403189 2.6389061636 0 0.4097227025 -1.207268843 3.2266416203 0 1.9743836735 -0.5986351948 2.6918348716 0 4.1343416532 -3.3762043065 0.8752125823 0 2.8329926549 -3.6751020998 -0.2926655164 0 3.5452976369 -0.1344523251 -0.0111716721 0 6.0921974653 -0.1762188555 -3.4824326009 0 4.8277235241 1.1189521696 -1.7637184701 0 5.5451977066 -3.5790969669 -4.1985985426 0 6.7764076365 -2.3144394677 -4.3965656341 0 6.9623066166 -3.5717460794 -3.1562955413 0 -1.3828457128 4.8263173249 2.3726419969 0 -2.6190575834 6.1064939106 2.1694199265 0 -2.6258386806 5.0601478926 3.6228811045 Gaussian 16 17-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4983,.6751,-1.6305;2.558,-2.1517,1.09;-3.3125,4.2403,1.8288;-2.4565,2.4693,2.9708;-4.1394,2.2003,1.4411;1.3863,-1.8048,.4095;4.8073,-2.7434,-1.7258;-2.9413,.2065,.5833;-.6537,-.6485,.4257;-1.7384,-.1851,1.177;-4.0669,.742,1.4439;-3.028,.1392,-.8077;-.7895,-.7169,-.9697;.6108,-1.0449,1.0954;-1.9692,-.3249,-1.585;.9053,-.5635,2.4922;4.1308,-2.0477,-.8077;3.4057,-2.8959,.2171;5.5003,-2.0825,-2.6638;4.1083,-.6531,-.7747;5.5283,-.6848,-2.7094;4.8218,.0344,-1.7504;-3.2279,2.9248,2.1496;6.2426,-2.9261,-3.6669;-2.4223,5.1068,2.5516;-1.6652,-.1012,2.2535;-5.0305,.3622,1.1038;-3.9224,.4197,2.4748;.0412,-1.0695,-1.567;-2.0697,-.365,-2.6621;-4.5836,2.6571,.6587;.5366,.4528,2.6389;.4097,-1.2073,3.2266;1.9744,-.5986,2.6918;4.1343,-3.3762,.8752;2.833,-3.6751,-.2927;3.5453,-.1345,-.0112;6.0922,-.1762,-3.4824;4.8277,1.119,-1.7637;5.5452,-3.5791,-4.1986;6.7764,-2.3144,-4.3966;6.9623,-3.5717,-3.1563;-1.3828,4.8263,2.3726;-2.6191,6.1065,2.1694;-2.6258,5.0601,3.6229; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CON #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 pyribencarb CONF133 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1313 A 1163 A 1163 1687 1313 95 95 2189.9629147403 45 45 45 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 -0.0442947877 0.000000 8.073651 0.000000 5.107232 8.710136 0.000000 5.344155 7.073628 2.274505 0.000000 3.448176 7.994888 2.235098 2.290045 0.000000 6.703764 1.398676 7.786946 6.292458 6.902040 0.000000 9.914102 3.652063 11.284406 10.099105 10.701014 4.140457 0.000000 2.746740 6.005061 4.237971 3.324945 2.479175 4.775350 8.606644 0.000000 4.556397 3.607815 5.739152 4.409951 4.614777 2.345025 6.232197 2.447213 0.000000 4.029761 4.725909 4.742024 3.283162 3.394788 3.602234 7.603698 1.397455 1.398391 0.000000 3.105221 7.238027 3.599382 2.812202 1.460103 6.106891 10.047214 1.514743 3.823620 2.520514 0.000000 1.768097 6.328709 4.883803 4.475822 3.246640 4.974580 8.398989 1.395293 2.789030 2.388938 2.551972 0.000000 4.016172 4.184137 6.226655 5.334631 5.054092 2.796429 6.000182 2.809775 1.403721 2.406540 4.323843 2.402046 0.000000 6.040883 2.239777 6.622974 5.027431 5.763266 1.284226 5.334220 3.800797 1.484830 2.502938 5.019568 4.273708 2.516589 0.000000 2.719984 5.566774 5.856556 5.366555 4.499264 4.174688 7.196537 2.434908 2.424528 2.775118 3.835738 1.393004 1.387091 3.789419 0.000000 6.908727 2.687013 6.427046 4.552881 5.847433 2.471812 6.145618 4.362766 2.590047 2.976964 5.246605 5.182096 3.857615 1.506535 4.994395 0.000000 9.085788 2.466841 10.094144 8.835807 9.565420 3.012061 1.335888 7.551839 5.135212 6.469514 8.947296 7.485287 5.099620 4.125171 6.386088 4.847220 0.000000 8.867879 1.426292 9.932634 8.410308 9.186814 2.303361 2.400493 7.074163 4.644728 5.893333 8.401179 7.187068 4.874051 3.465385 6.224772 4.107082 1.515034 0.000000 10.423248 4.769938 11.739923 10.759971 11.318795 5.142675 1.340528 9.329704 7.033735 8.411268 10.788072 9.006206 6.655523 6.254169 7.748970 7.071451 2.306942 3.653557 0.000000 8.750443 2.850638 9.262351 8.177645 9.004179 3.184036 2.400564 7.230475 4.911003 6.181531 8.585030 7.180170 4.902088 3.985340 6.140075 4.576008 1.395205 2.551011 2.747639 0.000000 10.175784 5.040754 11.091061 10.294149 10.909366 5.304524 2.392728 9.130731 6.931653 8.255770 10.552449 8.803689 6.553010 6.227949 7.589899 6.960136 2.725256 4.237756 1.398651 2.400098 0.000000 9.342882 4.239239 9.831893 9.010596 9.755955 4.455382 2.778005 8.108085 5.931537 7.186998 9.471717 7.906846 5.714934 5.195704 6.802523 5.804812 2.387772 3.803040 2.403333 1.390555 1.391498 0.000000 4.578667 7.769834 1.356694 1.215287 1.362942 6.832846 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9.086882 11.448541 9.384951 11.274984 10.262630 3.303002 12.674973 5.604474 3.586321 0.000000 4.153309 7.108191 3.922567 2.568264 2.070287 6.115276 10.191063 2.141459 4.003005 2.611571 1.089707 3.413705 4.792892 4.959679 4.566319 4.926913 9.039717 8.354166 11.020596 8.729413 10.835686 9.719150 2.619885 12.338622 4.921978 2.327108 1.763678 0.000000 4.863612 3.816454 7.139519 6.273191 6.100604 2.501350 5.053993 3.891944 2.152025 3.387971 5.405902 3.384828 1.082174 2.722773 2.143953 4.180947 4.272946 4.223611 5.659581 4.164444 5.617952 4.909841 6.360366 6.805411 7.821718 4.294834 5.908068 5.853553 0.000000 2.836224 6.219874 6.551455 6.317620 5.263147 4.842761 7.336673 3.408661 3.408859 3.857558 4.698275 2.147402 2.151058 4.665472 1.082546 5.954653 6.687031 6.684005 7.762392 6.466311 7.604882 6.963024 5.942768 8.755749 7.566257 4.939287 4.845370 5.516894 2.480228 0.000000 3.029203 8.620577 2.343388 3.147374 1.009120 7.457301 11.092369 2.950996 5.140577 4.054922 2.133391 3.303115 5.332103 6.393620 4.556484 6.622947 10.011300 9.739655 11.627038 9.410712 11.169766 10.057033 2.032864 12.926321 3.775654 4.320790 2.380022 2.956628 6.342744 5.145933 0.000000 6.605081 3.642697 5.460416 3.624135 5.133456 3.284712 6.892434 4.047435 2.743696 2.778394 4.764842 4.968222 4.018585 2.152034 4.972448 1.091115 5.572255 5.031045 7.693193 5.062920 7.403804 6.148504 4.529997 9.150894 5.515643 2.302884 5.775528 4.462138 4.500309 5.963432 5.915785 0.000000 7.157082 3.173744 6.744237 4.668782 5.957655 3.040896 6.798877 4.496174 3.047670 3.140120 5.197905 5.468675 4.391831 2.146884 5.439675 1.095169 5.552321 4.569999 7.834361 5.476991 7.855536 6.766008 5.609464 9.192225 6.952998 2.544735 6.046952 4.688273 4.809787 6.444753 6.816280 1.765639 0.000000 7.886747 2.306217 7.218796 5.396516 6.839303 2.647589 5.669279 5.409091 3.470551 4.031173 6.312854 6.149351 4.589133 2.146413 5.823954 1.088087 4.358489 3.667500 6.581540 4.071057 6.466159 5.314296 6.306509 8.004232 7.204387 3.699482 7.246613 5.988041 4.700733 6.713747 7.598773 1.782067 1.761992 0.000000 9.859736 2.007552 10.694655 9.055380 9.993580 3.199657 2.760156 7.936369 5.528844 6.690510 9.194774 8.154051 5.892360 4.230659 7.253754 4.577371 2.144096 1.093034 4.008025 3.184097 4.694266 4.358762 9.773883 5.027685 10.851833 6.801459 9.900629 9.048706 5.295225 7.750535 10.604298 5.542228 4.909815 3.959852 0.000000 8.629142 2.075583 10.243100 8.739677 9.281160 2.466555 2.611446 7.012620 4.672657 5.936099 8.374686 7.011749 4.725652 3.712485 5.996298 4.599277 2.144272 1.093157 3.908103 3.315345 4.695422 4.454317 9.287480 4.855029 10.622187 6.284047 8.949009 8.370295 4.025840 6.372441 9.798398 5.559466 4.934365 4.371396 1.773919 0.000000 8.244847 2.501272 8.339850 7.189764 8.161746 2.761936 3.367370 6.522697 4.252878 5.415831 7.799453 6.626997 4.477563 3.265639 5.737876 3.663401 2.153532 2.774386 3.827952 1.081164 3.393480 2.163974 7.739747 5.332251 8.345750 5.681472 8.662233 7.890130 3.946373 6.213629 8.620971 4.052206 4.633163 3.160614 3.411980 3.622543 0.000000 10.784888 6.107324 11.668886 11.032788 11.600599 6.320193 3.365612 9.913654 7.810526 9.111945 11.327836 9.509525 7.346003 7.194177 8.283048 7.921495 3.808396 5.319805 2.157376 3.390425 1.083622 2.158318 11.322527 2.760207 11.696901 9.647989 12.043183 11.667753 6.409492 8.205206 11.796184 8.290459 8.852416 7.433465 5.749972 5.747975 4.305589 0.000000 9.337567 4.898157 9.429315 8.791951 9.583779 5.011448 3.862609 8.166920 6.161484 7.311735 9.462869 7.974073 5.962717 5.535230 6.950905 6.027349 3.380441 4.697317 3.392870 2.153074 2.153786 1.084609 9.136063 4.688985 9.332123 7.732070 10.294665 9.747782 5.266787 7.112236 9.839084 6.183928 7.059301 5.562698 5.258438 5.396842 2.507401 2.496065 0.000000 11.205612 6.239341 13.263902 12.329218 12.609457 6.455928 2.712506 10.450740 8.270404 9.667785 11.954192 9.940963 7.664599 7.667864 8.595782 8.682689 3.980460 4.954028 2.144177 4.727512 3.254947 4.424339 12.631975 1.093340 13.582795 10.281774 12.469774 12.253992 6.596779 8.407041 12.848224 9.385868 9.334499 8.313359 5.270222 4.756216 5.779249 3.520182 5.339951 0.000000 11.987837 6.922641 13.546423 12.743935 13.176317 7.239554 3.345830 11.206603 9.013150 10.397091 12.689796 10.725011 8.458028 8.353880 9.399436 9.219035 4.466611 5.743296 2.164426 4.795500 2.657042 4.042289 13.053248 1.091624 13.710188 10.971888 13.297447 13.006003 7.410770 9.222943 13.391134 9.802627 9.993688 8.732058 5.991619 5.851831 5.867205 2.423999 4.745254 1.776071 0.000000 12.317056 6.280503 13.836567 12.757291 13.330402 6.850450 2.716002 11.240161 8.909566 10.293109 12.704893 10.912939 8.545271 8.050014 9.632419 8.811471 3.982003 4.948314 2.144299 4.726104 3.254283 4.423011 13.198377 1.093396 13.998907 10.758448 13.321123 12.888684 7.529213 9.597143 13.662417 9.543164 9.448227 8.241322 4.928355 5.026161 5.777780 3.520378 5.338386 1.759161 1.775851 0.000000 6.554699 8.115937 2.088694 2.658210 3.919447 7.449434 10.602619 5.193551 5.856244 5.164318 4.974798 5.898343 6.500069 6.330676 6.522386 5.856669 9.368369 9.338601 10.976091 8.371500 10.196269 8.857698 2.658886 12.438778 1.091436 4.937068 5.902830 5.087091 7.232530 7.264311 4.229427 4.783543 6.351911 6.387721 9.998150 9.856535 7.387720 10.732359 8.332179 12.721241 12.782253 13.066682 0.000000 6.889939 9.806384 2.019781 3.727997 4.254423 9.040416 12.191961 6.117939 7.247950 6.429972 5.603626 6.681284 7.730485 7.920122 7.475318 7.550816 10.996087 11.006938 12.503713 9.980817 11.674950 10.373080 3.239487 13.934818 1.088151 6.281141 6.320378 5.842259 8.516617 8.094782 4.247347 6.491694 7.986385 8.144408 11.713451 11.465877 9.039008 12.136799 9.787732 14.178060 14.223187 14.623068 1.791193 0.000000 7.094569 9.235741 2.088612 2.677036 3.902506 8.576181 12.031417 5.735526 6.833706 5.855137 5.046899 6.633843 7.605173 7.357722 7.520082 6.735976 10.761178 10.548832 12.512924 9.865500 11.814932 10.468847 2.663229 13.984629 1.091428 5.425668 5.847947 4.953114 8.462901 8.321212 4.288815 5.674170 6.975109 7.351919 11.154450 11.019752 8.847211 12.406014 10.005202 14.232987 14.390910 14.573927 1.778428 1.790931 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7378,3.1538,.5894;2.703,-1.0644,-1.8407;-5.2693,-1.6069,1.6255;-4.1145,-2.1074,-.269;-4.9875,-.019,.078;1.7532,-.1366,-1.4009;5.7058,.2492,-.2295;-2.8573,.9309,-.7624;-.4901,.325,-.8974;-1.8361,.0736,-1.181;-4.3014,.5845,-1.0608;-2.4937,2.0574,-.0238;-.1667,1.4791,-.1666;.5634,-.6175,-1.3518;-1.1618,2.3414,.2694;.1983,-2.0303,-1.7262;4.5598,-.4273,-.3467;4.0027,-.4833,-1.7545;6.2902,.337,.9737;3.9332,-1.054,.7309;5.7285,-.2557,2.1092;4.5348,-.9591,1.9809;-4.7274,-1.3133,.4169;7.5808,1.1113,1.0363;-5.0926,-2.9642,2.0639;-2.1259,-.8152,-1.7264;-4.8619,1.473,-1.3519;-4.3427,-.1255,-1.8864;.8697,1.6873,.0652;-.914,3.2245,.8444;-5.3329,.5878,.8066;-.5955,-2.4105,-1.0813;-.1651,-2.0662,-2.7587;1.068,-2.6808,-1.6603;4.6377,-1.1223,-2.3736;3.9972,.5213,-2.1856;3.0055,-1.5901,.586;6.2195,-.164,3.0709;4.079,-1.4281,2.8462;7.4211,2.137,.6932;7.9891,1.1393,2.0483;8.3223,.6611,.3708;-4.0316,-3.2055,2.1503;-5.5768,-3.0186,3.0369;-5.5612,-3.6585,1.3642; 0.3415025 0.0762779 0.0718750 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= 1163 RedAO= T EigKep= 1.91D-06 NBF= 1163 NBsUse= 1158 1.00D-06 EigRej= 8.80D-07 NBFU= 1158 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= 1247 1244 1244 1247 1247 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.43666162817 -1548.51129147537 -0.074629847200 -1548.51122233020 0.000069145168 -1548.51167729088 -0.000454960680 -1548.51173010057 -0.000052809688 -1548.51173990879 -0.000009808218 -1548.51174075796 -0.000000849172 -1548.51174081985 -0.000000061891 -1548.51174083045 -0.000000010602 -1548.51174083111 -0.000000000653 -1548.51174083139 -0.000000000284 -1548.51174083127 0.000000000117 -1548.51174083 12 1.542495296487e+03 -8.010652958400e+03 2.729727301130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827674285 LenY= 2825949003 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. PT21931.800S 2022-05-17T13:07:43.000 -101.56308 -19.17250 -19.16979 -19.10175 -14.36266 -14.34637 -14.30723 -10.32068 -10.24603 -10.22633 -10.22437 -10.22420 -10.22338 -10.21764 -10.21543 -10.20211 -10.19960 -10.19327 -10.19258 -10.18997 -10.18864 -10.17972 -10.17835 -10.17505 -10.16657 -9.47784 -7.24150 -7.23317 -7.23280 -1.11244 -1.09489 -1.02068 -0.94936 -0.94216 -0.90611 -0.89129 -0.84457 -0.80609 -0.79584 -0.78890 -0.76300 -0.73773 -0.72856 -0.71251 -0.69219 -0.68582 -0.63395 -0.62012 -0.61671 -0.60464 -0.59132 -0.56214 -0.55611 -0.52823 -0.51684 -0.50550 -0.50091 -0.49826 -0.49208 -0.48461 -0.47386 -0.46427 -0.46174 -0.45675 -0.44744 -0.44419 -0.44033 -0.43737 -0.42761 -0.42617 -0.41437 -0.40920 -0.40649 -0.40264 -0.39982 -0.39358 -0.38723 -0.37831 -0.37565 -0.37154 -0.36613 -0.36371 -0.36135 -0.34629 -0.32881 -0.31185 -0.29436 -0.29001 -0.28658 -0.28400 -0.27552 -0.26872 -0.26249 -0.25541 -0.23558 -0.05835 -0.03669 -0.03197 -0.01909 -0.00624 -0.00358 0.00378 0.01090 0.01222 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0.35348 0.35712 0.35890 0.36252 0.36558 0.37085 0.37264 0.37392 0.37990 0.38159 0.38526 0.38993 0.39288 0.39664 0.39867 0.40376 0.40685 0.40942 0.41273 0.41530 0.41814 0.42299 0.42893 0.43318 0.43755 0.44389 0.44771 0.45054 0.45184 0.45631 0.45738 0.46022 0.46086 0.46336 0.47033 0.47471 0.48072 0.48134 0.48585 0.48951 0.49345 0.49426 0.49693 0.50426 0.50913 0.51054 0.51710 0.52131 0.52412 0.53034 0.53328 0.53787 0.54225 0.54261 0.54978 0.55038 0.55119 0.55442 0.56501 0.56768 0.56939 0.57262 0.57487 0.58114 0.58161 0.58424 0.58888 0.59013 0.59361 0.59892 0.60140 0.60326 0.60602 0.60634 0.61475 0.61559 0.61756 0.61924 0.62279 0.62396 0.62824 0.62922 0.63471 0.63952 0.64128 0.64388 0.64668 0.64916 0.65678 0.65792 0.66179 0.66237 0.66581 0.66990 0.67263 0.67331 0.67498 0.67900 0.68389 0.68782 0.69209 0.69358 0.70156 0.70363 0.70541 0.71022 0.71435 0.71686 0.72224 0.72436 0.72687 0.73174 0.73715 0.73880 0.74070 0.74288 0.74427 0.74891 0.75318 0.75837 0.76144 0.76360 0.77007 0.77579 0.77652 0.78165 0.78866 0.79614 0.80217 0.80338 0.80773 0.81203 0.81933 0.82709 0.83124 0.83200 0.83756 0.84307 0.84705 0.85020 0.85294 0.86299 0.86585 0.87790 0.88159 0.88468 0.88928 0.89363 0.90157 0.90211 0.90603 0.91125 0.91366 0.92116 0.92318 0.92993 0.94013 0.94527 0.94847 0.95168 0.95539 0.96361 0.96635 0.96931 0.97374 0.97954 0.98075 0.98791 0.99296 0.99744 1.00514 1.00920 1.01222 1.01778 1.01986 1.02244 1.02787 1.04014 1.04656 1.04931 1.05654 1.06073 1.06806 1.07362 1.07505 1.08234 1.08621 1.09131 1.09420 1.10275 1.10486 1.10819 1.10957 1.11688 1.12153 1.12621 1.12938 1.13041 1.13237 1.14339 1.14500 1.14789 1.15593 1.16092 1.16241 1.16607 1.17498 1.17691 1.17934 1.18192 1.18548 1.18846 1.19205 1.19821 1.20028 1.20345 1.20596 1.21522 1.21784 1.22077 1.22639 1.23002 1.23403 1.23649 1.24154 1.24512 1.24713 1.25056 1.25479 1.26740 1.27013 1.27336 1.27886 1.28073 1.28412 1.28492 1.28953 1.29614 1.29829 1.30378 1.30711 1.31158 1.31468 1.31776 1.32153 1.32460 1.32869 1.33109 1.33651 1.33725 1.33916 1.34701 1.35048 1.35388 1.35746 1.36081 1.36582 1.37368 1.37453 1.37723 1.38760 1.39205 1.39670 1.40093 1.40317 1.40900 1.41746 1.41961 1.42598 1.42807 1.43390 1.43794 1.44483 1.44628 1.45092 1.45798 1.45882 1.46627 1.47122 1.47784 1.48148 1.49187 1.49695 1.50202 1.50512 1.50862 1.50967 1.51829 1.52495 1.52753 1.53240 1.53571 1.54055 1.54322 1.54608 1.55525 1.56587 1.56788 1.57699 1.58095 1.59482 1.59814 1.60878 1.61252 1.62037 1.62883 1.63501 1.63908 1.64449 1.64623 1.64796 1.65610 1.66828 1.67001 1.67741 1.69221 1.70011 1.70399 1.70881 1.71419 1.72244 1.72807 1.73205 1.74571 1.75472 1.76055 1.77313 1.77493 1.78183 1.79552 1.81081 1.81748 1.83180 1.83926 1.85484 1.85698 1.86317 1.87404 1.87944 1.88857 1.90140 1.91415 1.92203 1.92470 1.92723 1.93629 1.93982 1.94812 1.95426 1.95927 1.96273 1.97388 1.97726 1.98770 1.99181 1.99897 2.01099 2.01532 2.01721 2.02304 2.03422 2.05018 2.05988 2.06405 2.07316 2.07648 2.08657 2.08714 2.09241 2.10065 2.11054 2.12088 2.12507 2.13168 2.14035 2.14330 2.15271 2.15724 2.16510 2.17641 2.18245 2.19080 2.19660 2.20754 2.21463 2.21836 2.22362 2.22920 2.24502 2.25057 2.26402 2.27072 2.27870 2.28776 2.29632 2.30025 2.31590 2.32975 2.33466 2.35209 2.35913 2.37433 2.37943 2.39323 2.40882 2.41750 2.42843 2.44152 2.45140 2.45452 2.48116 2.49363 2.50540 2.50752 2.51594 2.52010 2.52836 2.54121 2.56010 2.56642 2.57638 2.58629 2.58746 2.59974 2.60370 2.62280 2.65936 2.66609 2.67763 2.68278 2.69402 2.69921 2.71461 2.72699 2.73120 2.73358 2.74293 2.74725 2.75979 2.76870 2.77866 2.78439 2.79699 2.80530 2.80914 2.81059 2.81943 2.81993 2.82878 2.83281 2.84077 2.84423 2.85633 2.85832 2.86089 2.86970 2.87538 2.88128 2.88565 2.88992 2.89633 2.90202 2.90365 2.91278 2.91488 2.91766 2.92791 2.93204 2.93644 2.94023 2.94439 2.94788 2.96003 2.96726 2.97210 2.97909 2.98302 2.99068 2.99310 3.00496 3.01443 3.01643 3.02470 3.03384 3.03816 3.04660 3.05003 3.05982 3.06212 3.08055 3.08493 3.10044 3.10604 3.10686 3.12480 3.13345 3.14302 3.15005 3.15536 3.16153 3.17032 3.17770 3.19079 3.19865 3.20725 3.21167 3.21613 3.21919 3.23069 3.23581 3.24115 3.24763 3.24973 3.25894 3.26941 3.27007 3.27458 3.28808 3.29593 3.30235 3.30781 3.31307 3.31411 3.32899 3.33162 3.33830 3.34532 3.36134 3.36746 3.37302 3.37678 3.38033 3.38359 3.39139 3.39677 3.41014 3.41251 3.41699 3.43699 3.43771 3.44515 3.45758 3.46096 3.46670 3.47669 3.48529 3.48915 3.49461 3.49973 3.51303 3.52786 3.53267 3.53887 3.53992 3.54394 3.55147 3.56545 3.57926 3.58175 3.58949 3.59525 3.60145 3.60899 3.61508 3.62402 3.62624 3.63552 3.64569 3.65660 3.66376 3.66923 3.67239 3.68049 3.68890 3.69674 3.70874 3.71665 3.73094 3.73563 3.75035 3.75814 3.76852 3.77699 3.78453 3.79808 3.80934 3.82542 3.83749 3.85017 3.85070 3.87782 3.88142 3.88612 3.90380 3.91711 3.91834 3.93464 3.94226 3.96442 3.96599 3.97896 3.98584 3.99004 3.99990 4.01557 4.03298 4.05266 4.07495 4.07762 4.08370 4.09216 4.10653 4.11493 4.12900 4.13607 4.15288 4.17299 4.17741 4.18212 4.18987 4.19696 4.20370 4.20693 4.20941 4.21850 4.23140 4.23763 4.24752 4.25814 4.26735 4.27194 4.27889 4.29218 4.29597 4.30603 4.31267 4.31402 4.32536 4.33369 4.33712 4.33853 4.34539 4.35616 4.35928 4.36100 4.36573 4.37451 4.37721 4.38142 4.38665 4.39298 4.40382 4.41121 4.41339 4.41734 4.42336 4.43350 4.43936 4.44505 4.45854 4.46311 4.46484 4.47033 4.47654 4.48052 4.49449 4.50429 4.52004 4.52664 4.53448 4.54377 4.55295 4.55794 4.56323 4.57777 4.58333 4.60393 4.61602 4.62614 4.63435 4.64050 4.64941 4.65741 4.67188 4.68919 4.69858 4.70242 4.70863 4.72716 4.74894 4.76281 4.77760 4.79834 4.81249 4.81331 4.82152 4.83622 4.86495 4.88688 4.90093 4.92656 4.95741 4.97026 4.98692 5.00819 5.02109 5.05780 5.07721 5.10666 5.12085 5.14427 5.15928 5.17489 5.18349 5.18725 5.21781 5.21868 5.23701 5.26782 5.27049 5.28175 5.29325 5.32949 5.35049 5.37596 5.39436 5.40290 5.42445 5.43309 5.45457 5.45720 5.50803 5.52539 5.53417 5.58926 5.59236 5.61248 5.65578 5.67932 5.68912 5.70369 5.71471 5.72381 5.76885 5.79241 5.79628 5.80595 5.81489 5.81869 5.82643 5.83802 5.84129 5.85302 5.85934 5.88617 5.89181 5.90625 5.93828 5.95847 5.96588 5.96882 6.00107 6.01019 6.03509 6.12758 6.13168 6.13436 6.16041 6.17142 6.28924 6.33367 6.36226 6.42491 6.53110 6.55979 6.68865 6.85441 6.97669 6.98940 7.08529 7.09314 7.10552 7.14235 7.14569 7.15375 7.16660 7.18289 7.18397 7.18867 7.20864 7.23245 7.24086 7.24939 7.28759 7.30053 7.30302 7.32223 7.32920 7.33675 7.34499 7.34949 7.35445 7.36324 7.39049 7.40466 7.41196 7.41400 7.43995 7.44447 7.45123 7.45815 7.47017 7.48493 7.49413 7.50166 7.54744 7.55522 7.56460 7.58353 7.59342 7.60600 7.62911 7.64349 7.65971 7.67160 7.70607 7.73260 7.78041 7.78476 7.78948 7.81369 7.84540 7.86456 7.86711 7.89255 7.91559 7.92768 7.93808 7.93997 7.95517 7.97439 8.00301 8.02051 8.02836 8.05929 8.06909 8.08584 8.10384 8.15567 8.16727 8.19095 8.22170 8.22617 8.24073 8.26171 8.26208 8.32025 8.33522 8.37182 8.37955 8.38816 8.39651 8.48255 8.49917 8.57320 8.66175 8.66926 8.77153 8.84087 9.36726 10.05602 10.32841 10.40062 10.40931 10.48388 10.52088 10.62278 10.65380 10.73322 10.81429 11.08663 11.18067 11.20620 11.25530 11.34606 11.53456 14.40824 14.42813 14.44765 14.44937 14.49388 14.49964 14.52915 14.55295 14.70753 14.80223 14.89249 14.97691 15.09378 15.16646 15.19968 24.06144 24.17251 24.29873 24.41160 24.41867 24.44401 24.46562 24.93464 24.93857 24.96711 25.09307 25.19440 25.19824 25.35103 25.39873 25.40778 25.69512 25.76748 26.14733 27.04492 28.32626 36.11661 36.27529 36.33567 50.20935 50.27622 50.49801 216.07368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.411020 -0.367332 -0.584274 -0.711400 -0.814844 -0.576058 -1.015308 0.671664 0.502697 -0.533390 -0.318082 0.342043 -0.212144 0.293064 -0.453334 -0.323146 0.230248 0.461642 0.429079 0.184123 -0.237409 -0.471181 1.083062 -0.266112 -0.051511 0.151886 0.179669 0.152478 0.173261 0.144785 0.223002 0.197710 0.172900 0.165791 0.146025 0.155035 0.149049 0.122392 0.134639 0.153579 0.126544 0.151926 0.152856 0.144287 0.151108 -0.00000 -0.4694 -0.7689 2.1793 2.3582 -147.5274 -153.4438 -146.7318 0.2493 5.7528 -3.1843 1.7069 -4.2095 2.5025 0.2493 5.7528 -3.1843 -45.1884 -23.3136 13.2805 -20.8746 -1.7612 71.5800 -11.1023 -22.5375 21.8808 30.0407 -15310.2891 -2523.8201 -1540.9308 130.6524 151.1194 141.6199 -31.0710 -40.2575 -23.2693 -3017.1998 -2701.8025 -655.7524 -77.2213 -125.1174 42.0793 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-049 APULGAR 2022-05-17T00:00:00.000 0 Single Point pyribencarb CONF133 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.5117408 RMSD=3.742e-09 Dipole=0.1559537,0.8889954,-0.2148004 Quadrupole=2.0006004,-0.3937366,-1.6068639,2.7598407,-4.4489165,-0.7658776 PG=C01 [X(C18H20Cl1N3O3)] 0 -4.498335063 0.6750696282 -1.6304758134 0 2.558049284 -2.1516832514 1.0899567112 0 -3.3124775196 4.2403021859 1.8288133064 0 -2.4564714488 2.4692781763 2.9707850494 0 -4.1393548184 2.2002932564 1.4411266492 0 1.3863140302 -1.8048153006 0.4095049765 0 4.8072694601 -2.7434167759 -1.7257885222 0 -2.941298774 0.2065374222 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