Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization pyribencarb CONF43 water EM64L-G16RevC.01 13-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 scrf=(smd,Solvent=Water) opt freq 341.6638999999997 0 1 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:-5.2698,.7226,-.0521;1.8069,-2.8138,.8257;.9154,2.7765,-.1569;-.6934,2.557,1.4065;-1.1276,2.2109,-.7962;.6805,-2.0379,.7806;3.9918,.0276,.4101;-2.5947,.3096,-.1506;-1.5962,-1.8445,.3791;-1.487,-.5106,-.0151;-2.4741,1.7494,-.5948;-3.8429,-.2488,.12;-2.8594,-2.3688,.6334;-.3853,-2.6818,.505;-3.9841,-1.5698,.5073;-.501,-4.1576,.3024;3.2256,-.9881,.0236;2.928,-1.9999,1.0985;4.3143,.9758,-.467;2.7524,-1.1178,-1.2751;3.8476,.9467,-1.7779;3.0651,-.1196,-2.1843;-.3279,2.5094,.2467;5.2215,2.0707,-.0011;1.8471,3.1815,.8437;-.5062,-.121,-.253;-3.0064,1.8837,-1.5368;-2.9724,2.4003,.1246;-2.983,-3.3989,.94;-4.9648,-1.9781,.7107;-.6983,2.0325,-1.6918;-1.1835,-4.3775,-.5172;.4539,-4.6296,.0887;-.9099,-4.6311,1.1977;2.8147,-1.4873,2.0581;3.7658,-2.6941,1.1973;2.1503,-1.9633,-1.5765;4.101,1.7442,-2.4638;2.6991,-.1743,-3.2013;5.0927,2.2701,1.0612;6.2658,1.7895,-.156;5.0522,2.9941,-.5532;1.5054,4.0684,1.3772;2.0447,2.3826,1.558;2.7635,3.4243,.3141; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3658807/Gau-24469.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3658807/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyribencarb CONF43 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 1.7347 1.3685 1.4119 1.3342 1.426 1.217 1.4376 1.3477 1.0091 1.2753 1.3297 1.3314 1.385 1.5116 1.394 1.3951 1.3911 1.4776 1.0818 1.0903 1.0907 1.3839 1.3854 1.0819 1.4942 1.0815 1.0889 1.0865 1.0922 1.5059 1.3882 1.0939 1.0925 1.3918 1.4963 1.386 1.0809 1.3837 1.0819 1.0823 1.0885 1.0925 1.0891 1.0899 1.0897 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 109.4578 116.9637 121.2252 117.7836 118.2655 114.128 119.4785 121.9424 117.3825 120.668 118.8881 120.1095 120.9982 122.0884 119.3578 118.5208 114.9408 107.2569 109.1959 109.4069 109.7673 105.8603 119.536 118.5804 121.8774 120.2139 120.9634 118.8205 114.6597 126.3494 118.9906 119.5471 120.3634 120.0895 110.4921 112.8098 110.2418 108.3696 107.1441 107.5753 114.8097 122.6624 122.5212 113.9742 110.94 105.0769 109.3787 109.8731 107.3247 121.6306 117.5756 120.7855 118.0037 121.5892 120.405 118.8385 120.2103 120.9502 119.3381 120.2499 120.412 124.0795 111.2934 124.6119 111.4749 110.3074 111.6143 107.3759 108.7234 107.1566 111.7014 111.7288 105.8203 109.4274 108.7425 109.3033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 178.3136 -64.042 59.9437 175.6206 -2.0381 176.5952 -57.4973 65.4571 -175.6751 -75.9905 162.1265 47.8479 84.9791 -36.9039 -151.1825 173.2573 -8.1181 12.3764 -168.999 -176.7568 3.0128 179.9215 0.8428 1.2717 -177.6851 -179.2092 -1.3299 -0.1671 177.7122 -3.0011 117.71 -126.5363 177.9877 -61.3012 54.4525 -179.2019 -0.1134 -0.1469 178.9416 0.5243 -177.3721 179.7804 1.8841 -0.6039 179.9407 -179.8532 0.6914 27.6522 -152.1357 -153.1076 27.1045 179.1246 -0.8689 0.0277 -179.9658 0.3382 -179.6683 179.8052 -0.2013 -140.3447 -18.8679 101.4119 39.4159 160.8927 -78.8274 160.8447 36.0221 -81.5459 -20.0752 -144.8978 97.5342 -2.0239 178.4977 178.9679 -0.5104 -2.1167 178.2521 176.8069 -2.8243 -30.5103 88.6838 -152.3072 150.5237 -90.2822 28.7268 1.0973 -178.8172 -179.4179 0.6675 0.8611 -179.2245 -179.5106 0.4039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2351.9867228324 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= 1.12D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.16D-07 NBFU= 675 Berny optimization. local minimum Step number 30 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00100 0.00259 0.00378 0.00742 0.01011 0.01263 0.01331 0.01536 0.01577 0.01771 0.01819 0.01874 0.02029 0.02117 0.02182 0.02231 0.02239 0.02245 0.02268 0.02273 0.02278 0.02289 0.02294 0.02322 0.02346 0.02456 0.02611 0.02843 0.04505 0.05177 0.06434 0.06666 0.07048 0.07105 0.07188 0.07313 0.07647 0.08480 0.10282 0.10536 0.10758 0.11850 0.12146 0.13884 0.15094 0.15351 0.15499 0.15817 0.15897 0.15966 0.15997 0.16003 0.16008 0.16018 0.16047 0.16058 0.16061 0.16105 0.16122 0.16293 0.16454 0.21434 0.22004 0.22463 0.22798 0.23402 0.23555 0.23659 0.24083 0.24412 0.24760 0.24792 0.25009 0.25048 0.25265 0.25343 0.26109 0.26857 0.29185 0.31009 0.32073 0.32779 0.33142 0.34203 0.34359 0.34516 0.34551 0.34610 0.34738 0.34791 0.34840 0.34861 0.34916 0.34993 0.35107 0.35264 0.35334 0.35494 0.35735 0.35771 0.35788 0.35811 0.35926 0.36261 0.38398 0.39423 0.40432 0.42537 0.43203 0.43522 0.43978 0.45546 0.46124 0.47144 0.47340 0.47568 0.47926 0.48127 0.49718 0.50530 0.55054 0.57534 0.57562 0.58492 0.59564 0.82283 0.95159 4.56394 -1.78284130e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 3.34421 2.66727 2.70243 2.55749 2.73412 2.31927 2.74246 2.55631 1.91027 2.42681 2.53160 2.54242 2.63192 2.87220 2.64474 2.64759 2.64340 2.80340 2.04446 2.06173 2.06272 2.62731 2.62866 2.04687 2.83661 2.04576 2.05639 2.06706 2.06654 2.86025 2.63541 2.06638 2.06606 2.64012 2.83944 2.62794 2.04426 2.62888 2.04685 2.04892 2.06840 2.06685 2.06166 2.06123 2.05907 2.05300 1.90263 2.02531 2.12663 2.06692 2.04340 1.95407 2.07596 2.13165 2.04363 2.10789 2.07860 2.08973 2.11485 2.13037 2.08291 2.06973 2.01135 1.87519 1.89231 1.90927 1.90756 1.86234 2.08902 2.06017 2.13397 2.09523 2.10688 2.08086 2.00750 2.15855 2.11690 2.08427 2.09623 2.10268 1.94923 1.90786 1.92985 1.89974 1.90625 1.86893 2.01026 2.14492 2.12793 1.98260 1.92306 1.82412 1.91723 1.92120 1.89193 2.12392 2.03960 2.11943 2.06312 2.10199 2.11802 2.07867 2.09328 2.11120 2.07974 2.10146 2.10198 2.15846 1.94152 2.18297 1.92256 1.93019 1.94561 1.87463 1.89182 1.89715 1.92539 1.92511 1.83620 1.92479 1.92560 1.92509 3.01434 -1.17623 0.98331 3.01255 -0.02071 3.09859 -1.02862 1.10207 -3.10524 -1.41150 2.73886 0.73220 1.39862 -0.73421 -2.74086 3.01135 -0.15291 0.19701 -2.96726 -3.08730 0.03127 3.13348 0.00502 0.00333 3.12206 -3.13162 -0.01094 0.00419 3.12487 0.07373 2.18817 -2.06182 -3.06187 -0.94743 1.08576 3.13450 -0.01539 -0.01279 3.12050 0.01613 -3.10470 -3.12803 0.03432 -0.02584 3.13818 3.11836 -0.00080 0.65815 -2.46102 -2.48607 0.67794 3.13930 -0.00405 0.00588 -3.13747 0.01521 -3.12461 3.13471 -0.00512 -3.09116 -0.98785 1.06543 0.02602 2.12933 -2.10057 2.84336 0.68065 -1.40136 -0.31123 -2.47394 1.72724 -0.00983 -3.14079 -3.13742 0.01481 -0.00653 3.12533 -3.12422 0.00764 -1.09094 0.97862 3.09139 2.02785 -2.18577 -0.07301 0.00624 -3.13188 3.13710 -0.00102 0.00148 3.13960 -3.13028 0.00784 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 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0.00003 -0.00001 0.00001 -0.00007 -0.00006 -0.00005 -0.00004 -0.00003 -0.00003 0.00005 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00005 -0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00005 -0.00005 -0.00000 -0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00028 -0.00030 -0.00028 -0.00034 -0.00036 -0.00033 -0.00020 -0.00021 -0.00023 -0.00034 -0.00036 -0.00037 -0.00006 -0.00006 0.00010 0.00009 -0.00004 -0.00003 0.00003 0.00004 0.00010 0.00008 0.00009 0.00003 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 0.00002 0.00002 -0.00003 -0.00004 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-0.00001 0.00001 0.00016 0.00008 0.00022 0.00014 0.00001 -0.00001 -0.00003 -0.00006 -0.00001 0.00002 -0.00003 -0.00001 0.00006 0.00007 0.00005 0.00015 0.00015 0.00013 -0.00009 -0.00010 -0.00009 0.00009 0.00008 0.00009 0.00011 0.00011 -0.00008 -0.00008 0.00008 0.00006 -0.00003 -0.00006 -0.00016 -0.00017 -0.00015 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00006 -0.00006 -0.00009 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00019 0.00008 0.00011 0.00011 0.00010 0.00002 0.00009 0.00009 0.00010 0.00013 0.00014 0.00015 -0.00064 -0.00063 -0.00062 -0.00021 -0.00030 0.00054 0.00046 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00004 0.00007 -0.00000 0.00003 -0.00038 -0.00037 -0.00038 -0.00033 -0.00033 -0.00033 0.00003 0.00005 -0.00001 0.00000 -0.00004 -0.00007 -0.00003 -0.00006 0.00004 0.00005 0.00003 0.00004 0.00015 0.00012 0.00016 0.00013 -0.00003 -0.00004 -0.00004 -0.00005 -0.00000 0.00001 -0.00001 0.00000 -0.00022 -0.00024 -0.00023 -0.00019 -0.00021 -0.00020 -0.00029 -0.00031 -0.00032 -0.00025 -0.00028 -0.00028 0.00005 0.00005 0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00006 -0.00009 -0.00006 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 3.34422 2.66726 2.70243 2.55748 2.73412 2.31926 2.74246 2.55635 1.91028 2.42680 2.53159 2.54244 2.63193 2.87219 2.64473 2.64759 2.64340 2.80340 2.04447 2.06174 2.06271 2.62731 2.62866 2.04687 2.83661 2.04576 2.05639 2.06706 2.06654 2.86023 2.63541 2.06638 2.06606 2.64011 2.83943 2.62794 2.04426 2.62889 2.04685 2.04892 2.06840 2.06685 2.06166 2.06123 2.05907 2.05300 1.90265 2.02531 2.12656 2.06686 2.04331 1.95405 2.07596 2.13166 2.04363 2.10788 2.07861 2.08974 2.11484 2.13035 2.08291 2.06974 2.01136 1.87520 1.89230 1.90926 1.90757 1.86233 2.08901 2.06017 2.13398 2.09523 2.10687 2.08086 2.00751 2.15856 2.11688 2.08427 2.09623 2.10268 1.94922 1.90786 1.92987 1.89973 1.90625 1.86893 2.01028 2.14492 2.12791 1.98259 1.92307 1.82410 1.91725 1.92119 1.89193 2.12391 2.03959 2.11945 2.06312 2.10199 2.11802 2.07867 2.09328 2.11119 2.07974 2.10146 2.10198 2.15847 1.94151 2.18297 1.92255 1.93019 1.94562 1.87462 1.89182 1.89716 1.92539 1.92511 1.83619 1.92479 1.92560 1.92510 3.01453 -1.17615 0.98342 3.01266 -0.02061 3.09861 -1.02852 1.10216 -3.10514 -1.41136 2.73900 0.73235 1.39798 -0.73484 -2.74149 3.01114 -0.15321 0.19755 -2.96680 -3.08734 0.03126 3.13347 0.00498 0.00332 3.12210 -3.13158 -0.01087 0.00419 3.12490 0.07335 2.18779 -2.06220 -3.06220 -0.94776 1.08543 3.13453 -0.01535 -0.01280 3.12050 0.01609 -3.10477 -3.12806 0.03426 -0.02580 3.13823 3.11839 -0.00076 0.65830 -2.46090 -2.48591 0.67808 3.13927 -0.00409 0.00584 -3.13753 0.01521 -3.12460 3.13470 -0.00512 -3.09138 -0.98808 1.06520 0.02583 2.12912 -2.10077 2.84307 0.68033 -1.40167 -0.31148 -2.47422 1.72696 -0.00978 -3.14074 -3.13741 0.01482 -0.00649 3.12535 -3.12423 0.00762 -1.09101 0.97853 3.09133 2.02783 -2.18581 -0.07302 0.00623 -3.13190 3.13709 -0.00104 0.00145 3.13958 -3.13029 0.00783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001559 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.771976e-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 1.7697 1.4115 1.4301 1.3534 1.4468 1.2273 1.4512 1.3527 1.0109 1.2842 1.3397 1.3454 1.3928 1.5199 1.3995 1.401 1.3988 1.4835 1.0819 1.091 1.0915 1.3903 1.391 1.0832 1.5011 1.0826 1.0882 1.0938 1.0936 1.5136 1.3946 1.0935 1.0933 1.3971 1.5026 1.3906 1.0818 1.3911 1.0831 1.0842 1.0945 1.0937 1.091 1.0908 1.0896 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 109.0126 116.0416 121.8468 118.426 117.078 111.9599 118.9438 122.1347 117.0912 120.7733 119.095 119.7326 121.1722 122.061 119.3417 118.5867 115.242 107.4405 108.4215 109.3933 109.295 106.7042 119.692 118.0388 122.2676 120.0478 120.7153 119.2246 115.0211 123.6758 121.2897 119.42 120.1053 120.4747 111.6827 109.3125 110.5723 108.8469 109.2201 107.082 115.1795 122.8947 121.9214 113.5944 110.1831 104.5143 109.8494 110.0764 108.3999 121.6914 116.8606 121.4346 118.2083 120.4353 121.3534 119.099 119.9358 120.9628 119.1602 120.4048 120.4347 123.6708 111.241 125.0748 110.1548 110.5916 111.475 107.4083 108.3931 108.6985 110.3166 110.3007 105.2063 110.2826 110.329 110.2996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 172.709 -67.393 56.3398 172.6063 -1.1866 177.5362 -58.9354 63.1438 -177.9173 -80.8727 156.9252 41.9522 80.1351 -42.067 -157.04 172.5378 -8.761 11.2876 -170.0113 -176.889 1.7919 179.5352 0.2878 0.1906 178.8807 -179.4286 -0.6267 0.24 179.0419 4.2245 125.3726 -118.1338 -175.4321 -54.2839 62.2096 179.5936 -0.882 -0.7331 178.7914 0.9243 -177.8863 -179.2231 1.9663 -1.4808 179.8047 178.6689 -0.0457 37.7092 -141.0062 -142.4414 38.8432 179.8688 -0.232 0.3369 -179.764 0.8717 -179.027 179.6054 -0.2933 -177.1103 -56.5995 61.0449 1.4909 122.0017 -120.3539 162.9124 38.9982 -80.2919 -17.8321 -141.7462 98.9636 -0.5634 -179.9539 -179.761 0.8484 -0.3744 179.068 -179.0047 0.4377 -62.5064 56.0709 177.1233 116.1873 -125.2355 -4.183 0.3577 -179.4434 179.7424 -0.0587 0.0848 179.8858 -179.3517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0496376900 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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7.488087 3.859494 6.031695 6.454338 1.774738 0.000000 7.630795 2.672453 7.754500 7.477601 7.288346 2.806690 6.302281 5.761357 3.319711 4.572912 7.114622 5.917546 3.654381 2.145392 5.040995 1.093566 5.070527 4.064291 7.351808 5.056998 7.408961 6.360944 7.382560 8.693445 8.271970 4.813315 7.726834 7.720661 3.170741 5.611383 7.320964 1.778637 1.759293 0.000000 8.708183 2.078421 5.565384 5.501637 6.378596 2.540845 2.572108 6.207927 4.773820 4.975447 6.887649 7.083878 5.912289 3.774026 6.976361 4.586276 2.147221 1.093479 3.886148 3.353704 4.698440 4.484087 5.650418 4.815445 5.286107 4.428191 7.850542 7.218316 6.159917 7.890142 6.583664 5.619936 4.642137 4.484869 0.000000 9.839676 2.006019 6.586325 6.948998 7.439901 3.222544 2.854889 7.269169 5.539353 5.919813 8.019816 8.128209 6.670448 4.232729 7.888903 4.523298 2.149965 1.093311 4.089807 3.119575 4.718199 4.324623 6.867870 5.161050 6.388390 5.341260 8.876221 8.520587 6.760020 8.783275 7.431939 5.609311 4.223492 4.343265 1.773625 0.000000 8.126307 2.517876 4.934915 5.915272 5.378210 2.769300 3.370960 5.471173 4.179402 4.194886 6.062144 6.486031 5.466909 3.245514 6.501497 3.635387 2.154898 2.765436 3.829313 1.081774 3.390834 2.160933 5.297828 5.330385 5.400242 3.466135 6.645045 6.878484 5.852900 7.493727 5.006439 4.419963 2.988975 4.269188 3.685726 3.296865 0.000000 10.034636 6.092531 3.944018 5.981128 5.752865 6.126486 3.366488 7.440283 7.403860 6.648677 7.109163 8.806531 8.781422 6.972392 9.410365 7.803832 3.810295 5.321210 2.152998 3.389547 1.083147 2.158457 5.199001 2.742837 3.729635 5.573362 7.634095 7.699571 9.481746 10.489657 5.289256 8.544900 7.280050 8.415114 5.748133 5.778528 4.302780 0.000000 8.837102 4.892488 4.238946 6.051392 5.150627 4.891859 3.865573 6.241150 5.859092 5.318620 6.249091 7.474628 7.165601 5.379718 7.887529 5.941606 3.381695 4.690511 3.392637 2.153069 2.153828 1.084244 5.101736 4.679469 4.746599 4.371674 6.637609 7.100844 7.779323 8.925467 4.476142 6.539567 5.286505 6.705410 5.437082 5.198927 2.502281 2.497649 0.000000 10.403864 6.216367 4.321213 5.331561 6.426436 6.225761 2.746949 7.911008 7.844455 7.151229 7.621728 9.209446 9.167644 7.409800 9.782353 8.516599 4.003644 5.004526 2.142214 4.721064 3.218882 4.395626 5.264646 1.094548 3.080378 6.170241 8.472143 7.789946 9.833525 10.827237 6.514613 9.420587 8.322424 8.818514 4.763108 5.463234 5.773815 3.459649 5.299314 0.000000 11.670304 6.298904 5.683771 6.861225 7.726016 6.684403 2.709722 9.047545 8.598865 8.103360 8.925206 10.329727 9.958181 7.889799 10.750668 8.758918 3.989660 4.962466 2.147075 4.740732 3.274179 4.445248 6.688216 1.093730 4.638553 7.102178 9.748501 9.221881 10.501004 11.800337 7.671012 9.737044 8.396211 8.969582 4.932809 5.075599 5.795654 3.543465 5.365503 1.763690 0.000000 11.199731 6.904221 4.759382 6.351192 6.925396 7.030865 3.347327 8.644404 8.608960 7.871990 8.264517 10.007191 9.986848 8.124606 10.620301 9.090869 4.465086 5.753107 2.155971 4.781798 2.637747 4.023424 5.964565 1.090984 3.782999 6.811701 8.966602 8.591864 10.667259 11.695161 6.762148 9.963592 8.703062 9.499066 5.822334 6.092388 5.852691 2.396004 4.723005 1.772531 1.775266 0.000000 7.869093 7.034398 2.092598 2.665239 3.898018 6.303604 4.856826 5.863979 6.870232 5.719526 5.043129 7.139111 7.987662 7.143959 8.104015 8.546767 5.460895 6.383891 4.383080 5.687325 4.604984 5.279043 2.663884 4.276354 1.090755 4.923929 5.802384 4.943200 8.911664 9.088626 4.282194 9.158848 8.623536 9.097840 6.048613 7.286049 6.455307 4.653407 5.803157 3.554364 5.253930 4.379559 0.000000 7.796706 5.346557 2.091533 2.706391 3.940463 4.772036 3.172431 5.410768 5.785115 4.863077 5.038515 6.707002 7.024221 5.764679 7.422920 7.110865 3.740046 4.608252 2.999697 4.167631 3.476450 4.040870 2.692937 3.259825 1.089613 3.962516 5.940439 5.149354 7.834786 8.455486 4.246550 7.842929 7.145114 7.574986 4.289041 5.499625 4.974723 3.905992 4.788357 2.646357 4.168560 3.741020 1.789131 0.000000 8.618668 6.477972 2.024396 3.736632 4.256406 6.007027 3.830447 6.282355 6.905885 5.848103 5.618768 7.659931 8.181777 6.906252 8.511970 8.150190 4.495206 5.720491 2.992154 4.543711 2.977343 3.846904 3.245853 2.995604 1.086403 4.856420 6.296789 5.849519 9.047516 9.564684 4.247695 8.833791 8.002777 8.742614 5.647918 6.507585 5.429264 2.884472 4.359222 2.676908 4.077347 2.915110 1.787003 1.785746 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:-5.3856,-1.2117,-.0138;1.3943,3.0793,-.5512;1.0499,-2.7819,.3101;-.4132,-2.6059,-1.4242;-1.1134,-2.4439,.7501;.3199,2.1667,-.6229;3.9403,.4776,-.7182;-2.7175,-.5948,.1976;-1.8924,1.694,-.0368;-1.6736,.327,.1783;-2.4834,-2.0763,.4434;-4.0093,-.0993,-.0135;-3.2011,2.1529,-.2192;-.7403,2.6281,-.0642;-4.2616,1.2527,-.2167;-.8294,3.9942,.5515;3.0705,1.3202,-.1453;2.5798,2.4423,-1.0348;4.4326,-.5427,.0074;2.6525,1.1925,1.179;4.0569,-.7458,1.3376;3.1563,.1348,1.9282;-.1825,-2.6007,-.2188;5.3843,-1.4739,-.689;2.1191,-3.0161,-.6362;-.6619,-.0142,.3529;-3.1052,-2.408,1.2763;-2.8046,-2.6424,-.4328;-3.4007,3.2047,-.3843;-5.2756,1.5984,-.3729;-.7771,-2.3035,1.693;-1.8,4.1646,1.0131;-.0522,4.0988,1.314;-.6478,4.7672,-.2005;2.4199,2.0685,-2.0499;3.3239,3.2423,-1.0747;1.9473,1.8958,1.6013;4.4595,-1.5855,1.8908;2.8484,-.0035,2.9586;4.8801,-1.9756,-1.5209;6.2298,-.919,-1.1055;5.7672,-2.236,-.0085;1.9074,-3.903,-1.2349;2.2503,-2.1476,-1.2809;3.0069,-3.1731,-.03; 0.2934241 0.1345097 0.0998662 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= 698 698 698 698 698 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= 7.97D-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= 698 698 698 698 698 MxSgAt= 45 MxSgA2= 45. 1 5.83206776e-01 6.92205974e-01 2.51995313e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 -0.013256568 0.007858837 -0.001126419 0.009091429 -0.018071808 -0.000362607 0.008448721 0.000511079 -0.009537988 -0.004404561 0.001162956 0.016878514 0.000314889 0.001857707 -0.005752179 -0.005388077 0.014824037 0.003025583 0.004029145 0.000257698 0.011052233 0.000732685 0.001493796 -0.000040692 0.002094003 -0.001031069 0.001042546 0.004225436 0.001878995 -0.002636941 -0.006508081 0.000635485 -0.001261848 0.005094907 -0.003881603 0.000773769 -0.002385695 -0.005225075 0.001517780 -0.009955259 -0.003498363 -0.002956739 -0.003935067 -0.003061016 0.001362640 0.001618765 -0.005088692 -0.001620901 -0.002900391 -0.005373079 -0.000801774 0.009994963 0.003433644 0.004445919 0.002952994 0.006903410 -0.003007036 -0.002553879 -0.003397046 -0.002593488 0.000683621 0.003147622 -0.003652908 -0.001541714 -0.000245241 -0.004845922 -0.003629001 -0.001456595 -0.007941723 0.002050966 0.003463472 0.001088792 0.010290906 0.003988649 0.007179070 -0.000181035 0.000152243 0.000575686 -0.000869172 -0.000288282 -0.001043575 0.000608151 0.000186019 0.001376169 0.000126095 -0.000530897 0.000188100 -0.001109961 0.000291110 0.000011066 0.002455951 0.000557258 -0.000295080 -0.001637149 0.000333716 -0.001226051 0.002442888 0.001242507 0.000214885 -0.000803836 -0.000049079 0.002020691 -0.001685540 0.000124920 0.000225556 0.000206793 -0.001222696 -0.000563835 -0.000906259 -0.000953741 0.001833917 0.000336228 0.000986725 -0.000441641 -0.000523738 -0.000066533 -0.001402550 -0.001017506 -0.000124044 0.001915903 0.002085471 -0.001341885 -0.000335514 -0.000524964 0.001341918 -0.001397358 -0.002826151 0.000579564 -0.000193028 -0.001663375 -0.001819362 -0.000214805 0.000321970 -0.000487262 -0.001476222 0.018071808 0.004336994 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1548.45527250955 -1548.45527317741 -0.000000667861 -1548.45527317905 -0.000000001638 -1548.45527318564 -0.000000006586 -1548.45527318595 -0.000000000318 -1548.45527318587 0.000000000088 -1548.45527318593 -0.000000000060 -1548.45527318585 0.000000000075 -1548.45527319 8 1.542808429601e+03 -8.294213331112e+03 2.871610255805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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) PT136797.100S 2022-05-13T22:43:11.000 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 0.393672 0.077130 -0.120972 -0.440156 -0.294727 -0.220094 -0.067586 0.122207 0.719485 -0.323816 -0.487002 0.376533 -0.705336 -0.196491 -0.483624 -0.755411 -0.360807 -0.131287 0.289117 0.211580 -0.309411 -0.484554 -0.049565 -0.409523 -0.231458 0.202309 0.218613 0.223323 0.175402 0.180860 0.333807 0.191361 0.180337 0.200045 0.190707 0.208379 0.165181 0.164791 0.170366 0.178098 0.189454 0.165923 0.180087 0.179391 0.183664 -0.00000 -101.56148 -19.17341 -19.17146 -19.11203 -14.36284 -14.34718 -14.31173 -10.33172 -10.24470 -10.22631 -10.22394 -10.21941 -10.21704 -10.21663 -10.21604 -10.20372 -10.19893 -10.19068 -10.18802 -10.18749 -10.18654 -10.17595 -10.17469 -10.16874 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0.13319 0.13740 0.14076 0.14654 0.14743 0.14987 0.15401 0.15572 0.15907 0.15990 0.16267 0.16629 0.17050 0.17232 0.17650 0.17751 0.17824 0.17928 0.18060 0.18955 0.19034 0.19197 0.19399 0.19623 0.19885 0.20326 0.20744 0.20875 0.20932 0.21249 0.21568 0.21793 0.22207 0.22433 0.22541 0.22894 0.23229 0.23451 0.23634 0.23778 0.24093 0.24293 0.24622 0.24723 0.25053 0.25197 0.25414 0.25485 0.26088 0.26127 0.26361 0.26700 0.26874 0.27226 0.27475 0.28036 0.28075 0.28428 0.28600 0.28953 0.29228 0.29563 0.29709 0.29937 0.30155 0.30595 0.30812 0.30988 0.31494 0.31887 0.32224 0.32426 0.32646 0.33126 0.33400 0.33572 0.33995 0.34229 0.34801 0.35355 0.35500 0.35781 0.36522 0.37109 0.37456 0.37726 0.38393 0.38500 0.38798 0.39501 0.39950 0.40424 0.41065 0.41156 0.41840 0.42223 0.42781 0.43276 0.44214 0.44679 0.45555 0.46250 0.46480 0.47373 0.47886 0.48376 0.48959 0.49578 0.49901 0.50846 0.51909 0.52405 0.52771 0.53384 0.54336 0.54685 0.55370 0.55417 0.55789 0.56439 0.56881 0.57096 0.57754 0.57975 0.59164 0.59400 0.59702 0.59824 0.60717 0.61310 0.62067 0.62578 0.62778 0.63333 0.63822 0.64451 0.64494 0.64950 0.65329 0.66149 0.66894 0.67180 0.67902 0.67926 0.68700 0.69000 0.69168 0.69658 0.70417 0.70997 0.71396 0.71457 0.71575 0.72311 0.72859 0.72990 0.73347 0.73715 0.74187 0.74823 0.75386 0.75947 0.76282 0.76805 0.77331 0.77697 0.78165 0.78299 0.79054 0.80215 0.81224 0.82393 0.82975 0.84634 0.84751 0.85865 0.85921 0.86463 0.87255 0.87566 0.87661 0.88429 0.89339 0.89482 0.89891 0.90697 0.91169 0.91763 0.92217 0.92469 0.92993 0.94189 0.95320 0.95601 0.95653 0.96621 0.96910 0.97966 0.98125 0.99593 1.00172 1.00515 1.01182 1.02277 1.02504 1.03261 1.04090 1.04783 1.06149 1.06473 1.07147 1.07987 1.08774 1.10226 1.10431 1.11115 1.12248 1.13001 1.13694 1.15556 1.16976 1.17608 1.18273 1.18950 1.19245 1.19941 1.21099 1.22132 1.23530 1.23696 1.25362 1.26675 1.27628 1.28910 1.29231 1.30127 1.30847 1.31306 1.32358 1.33169 1.34197 1.34598 1.36221 1.37187 1.39544 1.39984 1.41069 1.41577 1.42563 1.42884 1.44419 1.45024 1.46607 1.47083 1.47935 1.48122 1.49134 1.50024 1.51281 1.52458 1.53226 1.54833 1.55723 1.55782 1.56350 1.56492 1.57125 1.57573 1.58696 1.59365 1.59904 1.60393 1.61151 1.61302 1.61966 1.62801 1.63554 1.64720 1.64890 1.65346 1.65515 1.67423 1.68556 1.69240 1.69484 1.70262 1.71057 1.71453 1.72739 1.73136 1.73772 1.74031 1.74704 1.75152 1.76073 1.77948 1.78491 1.78615 1.79304 1.80040 1.80367 1.82285 1.84167 1.85624 1.86122 1.86371 1.86781 1.87570 1.87962 1.88198 1.89193 1.89692 1.90304 1.91059 1.91373 1.91973 1.92681 1.95005 1.95413 1.96505 1.96886 1.97226 1.98472 2.00137 2.00650 2.01482 2.01892 2.04304 2.04990 2.05253 2.07265 2.07861 2.09124 2.10792 2.11096 2.11891 2.12396 2.14374 2.15373 2.16696 2.17202 2.17871 2.18774 2.20284 2.20607 2.21298 2.22876 2.24034 2.24315 2.25788 2.27745 2.29278 2.30205 2.32812 2.34133 2.34991 2.37380 2.39283 2.40543 2.41193 2.42680 2.43825 2.44166 2.45204 2.45844 2.46639 2.47624 2.48255 2.48683 2.50360 2.51365 2.51971 2.53061 2.54155 2.54489 2.56304 2.56395 2.57337 2.57947 2.58968 2.59459 2.60050 2.61097 2.62303 2.62976 2.64408 2.65737 2.66122 2.67001 2.67962 2.68170 2.69327 2.69639 2.70357 2.71388 2.72655 2.73475 2.73907 2.75193 2.76242 2.76638 2.76971 2.78664 2.79741 2.79981 2.80827 2.80929 2.82250 2.83619 2.84566 2.85137 2.86075 2.86239 2.87560 2.88938 2.89619 2.90727 2.92101 2.92445 2.94104 2.94435 2.94717 2.95814 2.97211 2.99860 3.00384 3.01195 3.02270 3.02355 3.04942 3.05486 3.06027 3.07273 3.08863 3.09636 3.10475 3.10970 3.12544 3.15558 3.17424 3.17996 3.22163 3.22809 3.23648 3.24578 3.26810 3.31290 3.34502 3.35264 3.36137 3.36763 3.40294 3.41573 3.45075 3.46215 3.49829 3.51888 3.53381 3.56201 3.58692 3.59353 3.62895 3.65913 3.70010 3.79807 3.80209 3.81354 3.82417 3.83553 3.83837 3.84066 3.85313 3.85671 3.90254 3.91224 3.94872 3.98289 3.98872 3.99390 4.01945 4.05085 4.06070 4.08419 4.10206 4.13898 4.19348 4.22047 4.26545 4.28865 4.32338 4.45922 4.49196 4.51025 4.72655 4.82208 4.84868 4.95944 5.07087 5.10198 5.10733 5.22510 5.26709 5.41180 5.48974 5.70650 5.73810 5.87041 9.79796 23.53953 23.70885 23.83312 23.86783 23.88902 23.89999 23.91535 23.92338 23.93477 23.95790 23.97688 23.99273 24.02324 24.04125 24.08706 24.09263 24.15913 24.16573 25.85105 26.19320 26.66342 35.57105 35.60943 35.69095 49.90883 49.93749 50.02066 215.79391 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 0.413871 0.017141 -0.139845 -0.443141 -0.288897 -0.191794 -0.071077 0.126464 0.613961 -0.225443 -0.546582 0.331151 -0.672363 -0.246845 -0.436538 -0.698751 -0.404171 -0.136827 0.187184 0.331137 -0.233593 -0.550975 -0.040857 -0.385439 -0.199294 0.203056 0.212889 0.226393 0.178808 0.184915 0.332132 0.178588 0.187112 0.198642 0.193430 0.211068 0.169753 0.163773 0.171637 0.189288 0.171744 0.164078 0.181726 0.183094 0.189397 -0.00000 3.14790522e-01 5.63682515e-01 2.74444416e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8001 1.4327 6.9757 7.1661 -145.9734 -140.8101 -155.7740 -20.5154 1.2035 -6.8732 1.5458 6.7091 -8.2549 -20.5154 1.2035 -6.8732 41.7537 20.8179 31.6970 -4.3262 -20.4490 15.0660 10.2817 -1.9134 18.9028 12.3056 -9269.4498 -3881.2611 -718.1903 -366.7505 76.3989 -127.3576 -19.7884 15.7087 -51.0347 -1972.6791 -1705.0363 -810.5792 -53.3762 -46.4100 2.4921 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1548.4552732 2.702E-9 4.317E-6 -1.814423,6.2590246,-4.4446016,14.1965894,-2.3667896,-7.2963267 C01 [X(C18H20Cl1N3O3)] 0.2637745 -0.8739404 -2.6674812 0.000003250 -0.000002355 -0.000000616 0.000015185 -0.000001541 0.000003836 0.000002998 0.000000669 0.000007237 -0.000000702 0.000001462 0.000001969 -0.000014512 0.000017012 -0.000010699 -0.000010362 0.000009729 0.000003819 -0.000002773 -0.000002289 0.000004703 -0.000003601 -0.000002098 0.000000322 -0.000001030 0.000003450 0.000001395 0.000004288 -0.000003092 -0.000002963 0.000002664 -0.000004902 -0.000000061 -0.000005251 0.000006274 -0.000000878 -0.000003854 0.000000319 0.000003030 0.000002901 -0.000001432 -0.000004043 0.000003643 -0.000003699 0.000000721 -0.000004111 0.000000538 0.000000859 0.000006793 -0.000000257 0.000001383 -0.000010853 -0.000005513 -0.000002581 -0.000002289 0.000007526 -0.000005748 -0.000001212 -0.000000523 0.000000900 0.000003268 -0.000001343 0.000000949 -0.000000930 -0.000002320 -0.000000302 0.000011405 -0.000001384 -0.000000953 0.000000172 0.000000215 -0.000003077 -0.000010885 -0.000003379 -0.000011814 0.000000336 0.000001001 0.000001533 -0.000000705 -0.000000007 -0.000001454 0.000000221 -0.000000675 -0.000001449 0.000001609 0.000000061 0.000002366 -0.000000284 0.000000777 0.000002014 0.000005281 -0.000013127 0.000000265 0.000001232 0.000000218 0.000003667 0.000001970 -0.000000900 0.000004084 0.000001714 -0.000001404 0.000003269 0.000002089 0.000002006 0.000002609 0.000001541 0.000001592 0.000001978 -0.000000307 -0.000001086 0.000000742 -0.000000722 -0.000000859 -0.000001226 -0.000000071 -0.000001901 0.000000008 -0.000000173 0.000000626 -0.000000645 0.000000305 0.000000169 0.000000098 -0.000000496 -0.000000011 -0.000001984 0.000000832 0.000001001 -0.000000807 0.000000948 -0.000000044 -0.000000635 0.000000475 0.000001496 -0.000001823 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:-5.4074,.6898,.1943;1.7743,-2.8564,.9123;.8273,2.7925,-.639;-.5447,2.7027,1.1746;-1.308,2.2039,-.9261;.6195,-2.0449,.9257;4.0588,-.0311,.6338;-2.7018,.2995,-.0731;-1.649,-1.8557,.3973;-1.573,-.5124,.0065;-2.6229,1.7534,-.5091;-3.9301,-.2822,.261;-2.8989,-2.4064,.6993;-.4111,-2.6688,.4809;-4.0415,-1.6153,.6399;-.3898,-4.104,.0417;3.2542,-1.0158,.212;2.9095,-2.057,1.2549;4.4213,.9305,-.2345;2.7757,-1.0951,-1.0956;3.9773,.9287,-1.5592;3.1451,-.0985,-1.9923;-.3607,2.5667,-.0312;5.3034,2.0257,.2948;1.9036,3.2417,.2172;-.6067,-.1043,-.2587;-3.3053,1.9187,-1.3441;-2.9643,2.3935,.3065;-2.9884,-3.4429,1.0011;-5.0102,-2.0304,.8874;-.9956,1.9773,-1.8604;-1.356,-4.4199,-.3468;.3643,-4.2319,-.7402;-.1052,-4.7559,.8722;2.7526,-1.5746,2.2236;3.7291,-2.7737,1.355;2.127,-1.908,-1.3933;4.2747,1.7253,-2.23;2.7863,-.1202,-3.0153;4.7846,2.5797,1.0835;6.2142,1.608,.7332;5.5839,2.7278,-.4917;1.6293,4.1737,.7131;2.1433,2.4772,.9557;2.7482,3.402,-.4471; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization pyribencarb CONF43 water 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:-5.4074,.6898,.1943;1.7743,-2.8564,.9123;.8273,2.7925,-.639;-.5447,2.7027,1.1746;-1.308,2.2039,-.9261;.6195,-2.0449,.9257;4.0588,-.0311,.6338;-2.7018,.2995,-.0731;-1.649,-1.8557,.3973;-1.573,-.5124,.0065;-2.6229,1.7534,-.5091;-3.9301,-.2822,.261;-2.8989,-2.4064,.6993;-.4111,-2.6688,.4809;-4.0415,-1.6153,.6399;-.3898,-4.104,.0417;3.2542,-1.0158,.212;2.9095,-2.057,1.2549;4.4213,.9305,-.2345;2.7757,-1.0951,-1.0956;3.9773,.9287,-1.5592;3.1451,-.0985,-1.9923;-.3607,2.5667,-.0312;5.3034,2.0257,.2948;1.9036,3.2417,.2172;-.6067,-.1043,-.2587;-3.3053,1.9187,-1.3441;-2.9643,2.3935,.3065;-2.9884,-3.4429,1.0011;-5.0102,-2.0303,.8874;-.9956,1.9773,-1.8604;-1.356,-4.4199,-.3468;.3643,-4.2319,-.7402;-.1052,-4.7559,.8722;2.7526,-1.5746,2.2236;3.7291,-2.7737,1.355;2.127,-1.908,-1.3933;4.2747,1.7253,-2.23;2.7863,-.1202,-3.0153;4.7846,2.5797,1.0835;6.2142,1.608,.7332;5.5839,2.7278,-.4917;1.6293,4.1737,.7131;2.1433,2.4772,.9557;2.7482,3.402,-.4471; Optimization pyribencarb CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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/water/CONF43/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 1.7697 1.4115 1.4301 1.3534 1.4468 1.2273 1.4512 1.3527 1.0109 1.2842 1.3397 1.3454 1.3928 1.5199 1.3995 1.401 1.3988 1.4835 1.0819 1.091 1.0915 1.3903 1.391 1.0832 1.5011 1.0826 1.0882 1.0938 1.0936 1.5136 1.3946 1.0935 1.0933 1.3971 1.5026 1.3906 1.0818 1.3911 1.0831 1.0842 1.0945 1.0937 1.091 1.0908 1.0896 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 109.0126 116.0416 121.8468 118.426 117.078 111.9599 118.9438 122.1347 117.0912 120.7733 119.095 119.7326 121.1722 122.061 119.3417 118.5867 115.242 107.4405 108.4215 109.3933 109.295 106.7042 119.692 118.0388 122.2676 120.0478 120.7153 119.2246 115.0211 123.6758 121.2897 119.42 120.1053 120.4747 111.6827 109.3125 110.5723 108.8469 109.2201 107.082 115.1795 122.8947 121.9214 113.5944 110.1831 104.5143 109.8494 110.0764 108.3999 121.6914 116.8606 121.4346 118.2083 120.4353 121.3534 119.099 119.9358 120.9628 119.1602 120.4048 120.4347 123.6708 111.241 125.0748 110.1548 110.5916 111.475 107.4083 108.3931 108.6985 110.3166 110.3007 105.2063 110.2826 110.329 110.2996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 172.709 -67.393 56.3398 172.6063 -1.1866 177.5362 -58.9354 63.1438 -177.9173 -80.8727 156.9252 41.9522 80.1351 -42.067 -157.04 172.5378 -8.761 11.2876 -170.0113 -176.889 1.7919 179.5352 0.2878 0.1906 178.8807 -179.4286 -0.6267 0.24 179.0419 4.2245 125.3726 -118.1338 -175.4321 -54.2839 62.2096 179.5936 -0.882 -0.7331 178.7914 0.9243 -177.8863 -179.2231 1.9663 -1.4808 179.8047 178.6689 -0.0457 37.7092 -141.0062 -142.4414 38.8432 179.8688 -0.232 0.3369 -179.764 0.8717 -179.027 179.6054 -0.2933 -177.1103 -56.5995 61.0449 1.4909 122.0017 -120.3539 162.9124 38.9982 -80.2919 -17.8321 -141.7462 98.9636 -0.5634 -179.9539 -179.761 0.8484 -0.3744 179.068 -179.0047 0.4377 -62.5064 56.0709 177.1233 116.1873 -125.2355 -4.183 0.3577 -179.4434 179.7424 -0.0587 0.0848 179.8858 -179.3517 0.4493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00093 0.00152 0.00228 0.00297 0.00550 0.00721 0.00858 0.01125 0.01413 0.01453 0.01563 0.01672 0.01735 0.01756 0.01993 0.02030 0.02158 0.02212 0.02246 0.02329 0.02457 0.02513 0.02629 0.02727 0.02809 0.02881 0.02905 0.03092 0.04912 0.05011 0.05355 0.05442 0.05554 0.05673 0.05681 0.06249 0.07107 0.08188 0.08271 0.08628 0.09567 0.10149 0.10811 0.11115 0.11537 0.11711 0.11934 0.12053 0.12073 0.12149 0.12210 0.12551 0.12679 0.13918 0.14122 0.14228 0.14749 0.14900 0.15308 0.15901 0.18272 0.18350 0.18623 0.18659 0.18776 0.19234 0.19354 0.19584 0.20370 0.20716 0.20953 0.20976 0.22216 0.22554 0.23013 0.23089 0.24388 0.24677 0.25348 0.27090 0.28048 0.29438 0.30438 0.30829 0.31357 0.32010 0.32945 0.33071 0.33190 0.33281 0.33393 0.33569 0.33771 0.33854 0.33983 0.34112 0.34268 0.34408 0.34800 0.35036 0.35290 0.35710 0.35856 0.35956 0.36005 0.36146 0.36398 0.36563 0.36626 0.39701 0.41117 0.42906 0.43600 0.43890 0.45191 0.46230 0.46432 0.46557 0.46755 0.47349 0.48879 0.49530 0.50239 0.52782 0.54982 0.71962 0.76157 3.71420 Angle between quadratic step and forces= 66.43 degrees. 1 2 3 0.00062616 0.00000161 0.00000000 0.00000065 0.00000016 0.00000016 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 3.34421 2.66727 2.70243 2.55749 2.73412 2.31927 2.74246 2.55631 1.91027 2.42681 2.53160 2.54242 2.63192 2.87220 2.64474 2.64759 2.64340 2.80340 2.04446 2.06173 2.06272 2.62731 2.62866 2.04687 2.83661 2.04576 2.05639 2.06706 2.06654 2.86025 2.63541 2.06638 2.06606 2.64012 2.83944 2.62794 2.04426 2.62888 2.04685 2.04892 2.06840 2.06685 2.06166 2.06123 2.05907 2.05300 1.90263 2.02531 2.12663 2.06692 2.04340 1.95407 2.07596 2.13165 2.04363 2.10789 2.07860 2.08973 2.11485 2.13037 2.08291 2.06973 2.01135 1.87519 1.89231 1.90927 1.90756 1.86234 2.08902 2.06017 2.13397 2.09523 2.10688 2.08086 2.00750 2.15855 2.11690 2.08427 2.09623 2.10268 1.94923 1.90786 1.92985 1.89974 1.90625 1.86893 2.01026 2.14492 2.12793 1.98260 1.92306 1.82412 1.91723 1.92120 1.89193 2.12392 2.03960 2.11943 2.06312 2.10199 2.11802 2.07867 2.09328 2.11120 2.07974 2.10146 2.10198 2.15846 1.94152 2.18297 1.92256 1.93019 1.94561 1.87463 1.89182 1.89715 1.92539 1.92511 1.83620 1.92479 1.92560 1.92509 3.01434 -1.17623 0.98331 3.01255 -0.02071 3.09859 -1.02862 1.10207 -3.10524 -1.41150 2.73886 0.73220 1.39862 -0.73421 -2.74086 3.01135 -0.15291 0.19701 -2.96726 -3.08730 0.03127 3.13348 0.00502 0.00333 3.12206 -3.13162 -0.01094 0.00419 3.12487 0.07373 2.18817 -2.06182 -3.06187 -0.94743 1.08576 3.13450 -0.01539 -0.01279 3.12050 0.01613 -3.10470 -3.12803 0.03432 -0.02584 3.13818 3.11836 -0.00080 0.65815 -2.46102 -2.48607 0.67794 3.13930 -0.00405 0.00588 -3.13747 0.01521 -3.12461 3.13471 -0.00512 -3.09116 -0.98785 1.06543 0.02602 2.12933 -2.10057 2.84336 0.68065 -1.40136 -0.31123 -2.47394 1.72724 -0.00983 -3.14079 -3.13742 0.01481 -0.00653 3.12533 -3.12422 0.00764 -1.09094 0.97862 3.09139 2.02785 -2.18577 -0.07301 0.00624 -3.13188 3.13710 -0.00102 0.00148 3.13960 -3.13028 0.00784 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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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-0.00005 0.00002 0.00002 0.00000 0.00000 0.00024 0.00014 0.00025 0.00016 -0.00004 -0.00005 -0.00004 -0.00006 0.00001 0.00003 0.00001 0.00003 0.00019 0.00022 0.00019 0.00029 0.00032 0.00030 -0.00026 -0.00029 -0.00026 -0.00022 -0.00026 -0.00022 0.00001 0.00002 -0.00003 -0.00002 -0.00000 -0.00002 -0.00009 -0.00011 0.00051 0.00049 0.00047 0.00059 0.00058 0.00055 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 3.34418 2.66733 2.70239 2.55744 2.73408 2.31924 2.74249 2.55646 1.91032 2.42680 2.53159 2.54244 2.63194 2.87219 2.64474 2.64758 2.64340 2.80341 2.04447 2.06174 2.06269 2.62732 2.62865 2.04687 2.83661 2.04577 2.05639 2.06706 2.06655 2.86025 2.63541 2.06638 2.06606 2.64011 2.83943 2.62794 2.04426 2.62889 2.04685 2.04892 2.06839 2.06686 2.06166 2.06123 2.05908 2.05300 1.90265 2.02535 2.12643 2.06662 2.04305 1.95403 2.07596 2.13164 2.04364 2.10789 2.07861 2.08976 2.11481 2.13035 2.08292 2.06974 2.01136 1.87523 1.89223 1.90926 1.90761 1.86233 2.08902 2.06017 2.13396 2.09523 2.10686 2.08088 2.00750 2.15857 2.11688 2.08427 2.09623 2.10269 1.94922 1.90787 1.92985 1.89976 1.90625 1.86891 2.01029 2.14492 2.12790 1.98260 1.92309 1.82412 1.91723 1.92118 1.89191 2.12392 2.03959 2.11945 2.06312 2.10199 2.11802 2.07867 2.09328 2.11119 2.07974 2.10146 2.10198 2.15847 1.94148 2.18300 1.92258 1.93017 1.94561 1.87462 1.89184 1.89714 1.92542 1.92510 1.83621 1.92478 1.92558 1.92510 3.01433 -1.17617 0.98339 3.01262 -0.02074 3.09835 -1.02772 1.10296 -3.10434 -1.41159 2.73875 0.73212 1.39552 -0.73733 -2.74395 3.01019 -0.15428 0.19880 -2.96567 -3.08740 0.03127 3.13349 0.00500 0.00335 3.12216 -3.13154 -0.01081 0.00418 3.12491 0.07335 2.18783 -2.06215 -3.06216 -0.94768 1.08553 3.13453 -0.01535 -0.01285 3.12045 0.01611 -3.10477 -3.12804 0.03427 -0.02583 3.13820 3.11836 -0.00079 0.65839 -2.46088 -2.48582 0.67810 3.13927 -0.00410 0.00584 -3.13753 0.01523 -3.12458 3.13472 -0.00509 -3.09097 -0.98763 1.06563 0.02631 2.12965 -2.10027 2.84310 0.68035 -1.40162 -0.31145 -2.47420 1.72702 -0.00982 -3.14077 -3.13745 0.01479 -0.00653 3.12531 -3.12431 0.00753 -1.09044 0.97911 3.09185 2.02844 -2.18519 -0.07246 0.00625 -3.13187 3.13709 -0.00103 0.00147 3.13959 -3.13027 0.00785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.004728 0.000627 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.841490e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2331.3781876430 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 -0.0501639070 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.041672 0.000000 6.632295 5.934166 0.000000 5.353343 6.029109 2.275882 0.000000 4.511511 6.203813 2.233389 2.290034 0.000000 6.658677 1.411456 5.088462 4.894573 5.019678 0.000000 9.503796 3.643995 4.476152 5.381318 6.019193 3.996107 0.000000 2.746652 5.564763 4.357758 3.461919 2.509475 4.186329 6.805506 0.000000 4.543795 3.603611 5.367650 4.754142 4.283451 2.336987 5.996998 2.444236 0.000000 4.022874 4.185619 4.135243 3.571854 2.884139 2.828574 5.686989 1.392754 1.401045 0.000000 3.062579 6.527348 3.605627 2.838067 1.451246 5.196079 7.009702 1.519901 3.846439 2.549866 0.000000 1.769680 6.292135 5.735582 4.604881 3.803427 4.924248 8.001531 1.399536 2.774443 2.381981 2.538796 0.000000 4.016799 4.699614 6.534890 5.645419 5.140893 3.544180 7.352238 2.820922 1.398827 2.413629 4.340577 2.401641 0.000000 6.027103 2.235415 5.710854 5.417694 5.150496 1.284210 5.192308 3.790155 1.483497 2.495057 5.042627 4.257667 2.511121 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6.477972 2.024396 3.736632 4.256406 6.007027 3.830447 6.282355 6.905885 5.848103 5.618768 7.659931 8.181777 6.906252 8.511970 8.150190 4.495206 5.720491 2.992154 4.543711 2.977343 3.846904 3.245853 2.995604 1.086403 4.856420 6.296789 5.849519 9.047516 9.564684 4.247695 8.833791 8.002777 8.742614 5.647918 6.507585 5.429264 2.884472 4.359222 2.676908 4.077347 2.915110 1.787003 1.785746 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:-5.3856,-1.2117,-.0138;1.3943,3.0793,-.5512;1.0499,-2.7819,.3101;-.4132,-2.6059,-1.4242;-1.1134,-2.4439,.7501;.3199,2.1667,-.6229;3.9403,.4776,-.7182;-2.7175,-.5948,.1976;-1.8924,1.694,-.0368;-1.6736,.327,.1783;-2.4834,-2.0763,.4434;-4.0093,-.0993,-.0135;-3.2011,2.1529,-.2192;-.7403,2.6281,-.0642;-4.2616,1.2527,-.2167;-.8294,3.9942,.5515;3.0705,1.3202,-.1453;2.5798,2.4423,-1.0348;4.4326,-.5427,.0074;2.6525,1.1925,1.179;4.0569,-.7458,1.3376;3.1563,.1348,1.9282;-.1825,-2.6007,-.2188;5.3843,-1.4739,-.689;2.1191,-3.0161,-.6362;-.6619,-.0142,.3529;-3.1052,-2.408,1.2763;-2.8046,-2.6424,-.4328;-3.4007,3.2047,-.3843;-5.2756,1.5984,-.3729;-.7771,-2.3035,1.693;-1.8,4.1646,1.0131;-.0522,4.0988,1.314;-.6478,4.7672,-.2005;2.4199,2.0685,-2.0499;3.3239,3.2423,-1.0747;1.9473,1.8958,1.6013;4.4595,-1.5855,1.8908;2.8484,-.0035,2.9586;4.8801,-1.9756,-1.5209;6.2298,-.919,-1.1055;5.7672,-2.236,-.0085;1.9074,-3.903,-1.2349;2.2503,-2.1476,-1.2809;3.0069,-3.1731,-.03; 0.2934241 0.1345097 0.0998662 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= 7.97D-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= 698 698 698 698 698 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45527318566 -1548.45527318584 -0.000000000181 -1548.45527319 2 1.542808429238e+03 -8.294213332296e+03 2.871610257352e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13936 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 3.16D+02 9.69D+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= 4.62D+01 1.21D+00. 135 vectors produced by pass 2 Test12= 5.51D-14 1.00D-09 XBig12= 4.34D-01 6.41D-02. 135 vectors produced by pass 3 Test12= 5.51D-14 1.00D-09 XBig12= 1.83D-03 3.19D-03. 135 vectors produced by pass 4 Test12= 5.51D-14 1.00D-09 XBig12= 4.82D-06 1.68D-04. 123 vectors produced by pass 5 Test12= 5.51D-14 1.00D-09 XBig12= 9.18D-09 7.93D-06. 48 vectors produced by pass 6 Test12= 5.51D-14 1.00D-09 XBig12= 1.38D-11 2.55D-07. 3 vectors produced by pass 7 Test12= 5.51D-14 1.00D-09 XBig12= 1.90D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 849 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 373.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 434.786 -11.973 378.533 -23.886 -12.475 308.103 438.485 -10.234 392.568 -24.609 -16.502 333.223 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT57776.400S 2022-05-14T00:43:52.000 -101.56148 -19.17341 -19.17146 -19.11203 -14.36284 -14.34718 -14.31173 -10.33172 -10.24470 -10.22631 -10.22394 -10.21941 -10.21704 -10.21663 -10.21604 -10.20372 -10.19893 -10.19068 -10.18802 -10.18749 -10.18654 -10.17595 -10.17469 -10.16874 -10.15938 -9.47614 -7.24050 -7.23117 -7.23068 -1.11755 -1.09507 -1.02615 -0.95106 -0.94467 -0.90798 -0.89354 -0.84372 -0.80427 -0.79526 -0.78834 -0.75607 -0.74024 -0.72466 -0.70960 -0.68803 -0.68554 -0.63084 -0.62300 -0.61310 -0.59884 -0.59081 -0.56145 -0.55454 -0.52810 -0.51331 -0.51189 -0.50059 -0.49259 -0.49116 -0.48247 -0.47559 -0.46145 -0.45693 -0.45123 -0.44514 -0.43995 -0.43757 -0.43335 -0.42670 -0.42217 -0.41818 -0.41033 -0.40455 -0.40104 -0.39066 -0.38669 -0.38156 -0.37548 -0.37235 -0.36853 -0.36501 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0.92469 0.92993 0.94189 0.95320 0.95601 0.95653 0.96621 0.96910 0.97966 0.98125 0.99593 1.00172 1.00515 1.01182 1.02277 1.02504 1.03261 1.04090 1.04783 1.06149 1.06473 1.07147 1.07987 1.08774 1.10226 1.10431 1.11115 1.12248 1.13001 1.13694 1.15556 1.16976 1.17608 1.18273 1.18950 1.19245 1.19941 1.21099 1.22132 1.23530 1.23696 1.25362 1.26675 1.27628 1.28910 1.29231 1.30127 1.30847 1.31306 1.32358 1.33169 1.34197 1.34598 1.36221 1.37187 1.39544 1.39984 1.41069 1.41577 1.42563 1.42884 1.44419 1.45024 1.46607 1.47083 1.47935 1.48122 1.49134 1.50024 1.51281 1.52458 1.53226 1.54833 1.55723 1.55782 1.56350 1.56492 1.57125 1.57573 1.58696 1.59365 1.59904 1.60393 1.61151 1.61302 1.61966 1.62801 1.63554 1.64720 1.64890 1.65346 1.65515 1.67423 1.68556 1.69240 1.69484 1.70262 1.71057 1.71453 1.72739 1.73136 1.73772 1.74031 1.74704 1.75152 1.76073 1.77948 1.78491 1.78615 1.79304 1.80040 1.80367 1.82285 1.84167 1.85624 1.86122 1.86371 1.86781 1.87570 1.87962 1.88198 1.89193 1.89692 1.90304 1.91059 1.91373 1.91973 1.92681 1.95005 1.95413 1.96505 1.96886 1.97226 1.98472 2.00137 2.00650 2.01482 2.01892 2.04304 2.04990 2.05253 2.07265 2.07861 2.09124 2.10792 2.11096 2.11891 2.12396 2.14374 2.15373 2.16696 2.17202 2.17871 2.18774 2.20284 2.20607 2.21298 2.22876 2.24034 2.24315 2.25788 2.27745 2.29278 2.30205 2.32812 2.34133 2.34991 2.37380 2.39283 2.40543 2.41193 2.42680 2.43825 2.44166 2.45204 2.45844 2.46639 2.47624 2.48255 2.48683 2.50360 2.51365 2.51971 2.53061 2.54155 2.54489 2.56304 2.56395 2.57337 2.57947 2.58968 2.59459 2.60050 2.61097 2.62303 2.62976 2.64408 2.65737 2.66122 2.67001 2.67962 2.68170 2.69327 2.69639 2.70357 2.71388 2.72655 2.73475 2.73907 2.75193 2.76242 2.76638 2.76971 2.78664 2.79741 2.79981 2.80827 2.80929 2.82250 2.83619 2.84566 2.85137 2.86075 2.86239 2.87560 2.88938 2.89619 2.90727 2.92101 2.92445 2.94104 2.94435 2.94717 2.95814 2.97211 2.99861 3.00384 3.01195 3.02270 3.02355 3.04942 3.05486 3.06027 3.07273 3.08863 3.09636 3.10475 3.10970 3.12544 3.15558 3.17424 3.17996 3.22163 3.22809 3.23648 3.24578 3.26810 3.31290 3.34502 3.35264 3.36137 3.36763 3.40294 3.41573 3.45075 3.46215 3.49829 3.51888 3.53381 3.56201 3.58692 3.59353 3.62895 3.65913 3.70010 3.79807 3.80209 3.81354 3.82417 3.83553 3.83837 3.84066 3.85313 3.85671 3.90254 3.91224 3.94872 3.98289 3.98872 3.99390 4.01945 4.05085 4.06070 4.08419 4.10206 4.13898 4.19348 4.22047 4.26545 4.28865 4.32338 4.45922 4.49196 4.51025 4.72655 4.82208 4.84868 4.95944 5.07087 5.10198 5.10733 5.22510 5.26709 5.41180 5.48974 5.70650 5.73810 5.87041 9.79796 23.53953 23.70885 23.83312 23.86783 23.88902 23.89999 23.91535 23.92338 23.93477 23.95790 23.97688 23.99273 24.02324 24.04125 24.08706 24.09263 24.15913 24.16573 25.85105 26.19320 26.66342 35.57105 35.60943 35.69095 49.90883 49.93749 50.02066 215.79391 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 0.413871 0.017141 -0.139845 -0.443141 -0.288897 -0.191794 -0.071077 0.126464 0.613961 -0.225443 -0.546582 0.331151 -0.672363 -0.246845 -0.436538 -0.698751 -0.404172 -0.136827 0.187184 0.331137 -0.233593 -0.550975 -0.040857 -0.385439 -0.199294 0.203056 0.212889 0.226393 0.178808 0.184915 0.332132 0.178588 0.187112 0.198642 0.193430 0.211068 0.169753 0.163773 0.171637 0.189288 0.171744 0.164078 0.181726 0.183094 0.189397 -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 0.413871 0.017141 -0.139845 -0.443141 0.043236 -0.191794 -0.071077 0.126464 0.613961 -0.022387 -0.107300 0.331151 -0.493555 -0.246845 -0.251624 -0.134408 -0.404172 0.267671 0.187184 0.500890 -0.069820 -0.379338 -0.040857 0.139671 0.354924 -0.00000 3.14790524e-01 5.63682620e-01 2.74444414e+00 4.34786050e+02 -1.19734783e+01 3.78532563e+02 -2.38857983e+01 -1.24754197e+01 3.08102538e+02 -4.7341 -0.0020 -0.0017 -0.0014 3.6601 6.1111 22.2562 29.6014 32.6773 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 22.1729 29.5722 32.6453 41.5381 48.8806 55.5046 64.5646 86.2404 99.2879 107.7836 122.7551 129.3582 142.4950 169.9616 178.1149 193.6987 211.9398 224.8335 240.4584 245.0776 255.6564 279.8196 293.8114 304.5293 346.4380 378.2077 386.5440 417.3504 434.3640 437.6430 448.0947 459.5331 469.4222 511.6135 548.2196 552.0262 556.6685 559.6294 602.1636 628.8224 644.0592 688.4369 704.4733 727.4053 741.2279 752.1069 770.4614 784.6430 789.0161 837.6728 867.7043 873.8029 912.4495 915.5672 918.2646 925.6031 978.2844 997.5009 1004.3296 1016.5664 1025.6540 1029.3947 1039.5467 1042.3417 1043.8268 1055.4962 1056.7220 1077.2535 1121.0222 1125.4416 1144.7588 1174.0800 1180.2955 1180.5932 1207.1741 1209.8795 1239.6379 1247.4958 1275.4880 1286.1608 1294.6215 1301.2554 1310.3618 1324.2621 1342.5486 1374.8728 1391.5598 1398.0821 1401.8104 1436.7743 1447.5375 1456.0580 1457.3902 1462.6750 1462.8472 1465.8459 1473.1164 1473.7165 1480.6866 1481.3348 1490.3272 1503.2360 1530.2785 1602.9851 1611.2431 1629.3687 1630.5998 1671.2824 1679.8933 3029.2666 3038.2565 3046.9790 3057.8917 3071.6032 3083.7745 3090.9586 3095.6267 3110.6571 3117.8735 3137.8064 3144.1862 3176.5930 3177.1590 3189.8737 3193.9802 3204.0316 3206.0696 3208.6495 3603.6457 5.7162 4.3580 4.9676 4.9034 5.7858 5.2011 5.4680 4.1977 2.0484 1.3606 1.4015 2.4360 4.2423 6.1340 5.3956 5.0877 3.1926 4.0135 3.7730 1.2685 2.2448 6.2547 4.1332 4.2166 3.6576 4.4113 4.2738 3.8623 2.9054 1.9811 1.9332 4.3315 5.7044 5.4571 3.9107 4.7537 4.0146 3.7664 3.2603 5.2311 5.8271 4.4749 5.6850 3.6439 4.3252 3.6448 4.0227 9.5215 1.2630 1.3784 4.8361 2.3878 1.8448 2.0673 2.7621 2.3511 1.3677 4.8916 4.0564 1.3544 2.6797 1.8798 2.2055 3.8845 1.6518 2.8359 1.6314 3.7802 1.6050 2.1392 4.5862 1.2696 1.6603 1.3419 1.6449 1.7447 1.9578 1.9160 1.8914 2.6274 2.0093 1.7432 7.6295 1.2304 2.4926 1.4774 1.2380 1.5088 1.2540 2.1733 1.8510 1.1219 1.1138 1.0494 1.0461 1.1642 1.6380 1.2756 1.0491 1.0464 1.7860 2.4819 1.8336 6.5441 6.6312 5.4726 5.5283 9.1331 10.3633 1.0378 1.0385 1.0588 1.0308 1.0603 1.1004 1.1000 1.1065 1.1046 1.1017 1.1080 1.1011 1.1044 1.0900 1.0895 1.0945 1.0903 1.0951 1.0949 1.0780 0.0017 0.0022 0.0031 0.0050 0.0081 0.0094 0.0134 0.0184 0.0119 0.0093 0.0124 0.0240 0.0508 0.1044 0.1009 0.1125 0.0845 0.1195 0.1285 0.0449 0.0864 0.2885 0.2102 0.2304 0.2586 0.3718 0.3762 0.3964 0.3230 0.2236 0.2287 0.5389 0.7406 0.8416 0.6925 0.8535 0.7330 0.6950 0.6965 1.2187 1.4242 1.2496 1.6623 1.1360 1.4001 1.2147 1.4069 3.4538 0.4633 0.5699 2.1453 1.0742 0.9049 1.0210 1.3722 1.1868 0.7712 2.8677 2.4107 0.8246 1.6609 1.1736 1.4043 2.4866 1.0604 1.8615 1.0733 2.5846 1.1884 1.5964 3.5410 1.0311 1.3628 1.1020 1.4123 1.5047 1.7726 1.7568 1.8130 2.5607 1.9842 1.7391 7.7184 1.2713 2.6471 1.6454 1.4125 1.7376 1.4518 2.6432 2.2851 1.4014 1.3939 1.3228 1.3190 1.4739 2.0943 1.6323 1.3552 1.3529 2.3372 3.3044 2.5298 9.9074 10.1430 8.5602 8.6604 15.0303 17.2310 5.6111 5.6482 5.7915 5.6787 5.8941 6.1656 6.1921 6.2475 6.2973 6.3101 6.4276 6.4136 6.5661 6.4827 6.5319 6.5788 6.5943 6.6320 6.6414 8.2484 0.2748 1.0902 1.2259 8.6167 8.2104 2.6332 2.6558 1.0176 2.6416 0.4402 2.8249 11.5123 3.8765 0.1530 4.4544 1.2399 9.4066 4.6621 8.1142 3.7556 9.0910 11.1142 0.0833 8.8291 33.4026 24.5947 7.3146 25.7964 15.6796 90.5183 109.4966 10.4790 50.1302 5.2735 1.6031 2.4254 7.3695 17.1816 10.0538 6.9364 9.6165 10.1127 8.3101 18.1521 3.1522 12.6813 1.9906 37.4265 78.9976 73.5183 130.9828 29.8572 18.9542 23.5297 62.7343 99.5083 0.4459 64.0171 19.7818 6.5519 158.5155 6.6467 27.0396 90.2919 3.5687 45.2893 23.1706 149.6765 20.7960 49.5385 147.8021 1.5077 38.0661 1.0786 185.9625 11.1521 305.3860 6.3421 18.1870 18.6596 43.4341 2.2991 10.6651 127.3230 58.0082 48.3606 16.5916 2.8714 8.1418 33.9036 10.6299 42.7065 27.1200 16.1732 13.9348 5.5090 68.6716 6.1903 33.9339 30.3756 89.5254 100.2292 422.3276 2.2754 106.1037 117.9477 7.2680 850.4794 39.8263 23.1665 7.6222 58.3873 38.0430 13.5591 22.5803 11.1699 13.4243 4.0851 25.5566 30.9760 15.5828 13.5408 6.1436 2.6374 15.1991 0.4104 1.7339 4.9820 127.9799 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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:-5.4074,.6898,.1943;1.7743,-2.8564,.9123;.8273,2.7925,-.639;-.5447,2.7027,1.1746;-1.308,2.2039,-.9261;.6195,-2.0449,.9257;4.0588,-.0311,.6338;-2.7018,.2995,-.0731;-1.649,-1.8557,.3973;-1.573,-.5124,.0065;-2.6229,1.7534,-.5091;-3.9301,-.2822,.261;-2.8989,-2.4064,.6993;-.4111,-2.6688,.4809;-4.0415,-1.6153,.6399;-.3898,-4.104,.0417;3.2542,-1.0158,.212;2.9095,-2.057,1.2549;4.4213,.9305,-.2345;2.7757,-1.0951,-1.0956;3.9773,.9287,-1.5592;3.1451,-.0985,-1.9923;-.3607,2.5667,-.0312;5.3034,2.0257,.2948;1.9036,3.2417,.2172;-.6067,-.1043,-.2587;-3.3053,1.9187,-1.3441;-2.9643,2.3935,.3065;-2.9884,-3.4429,1.0011;-5.0102,-2.0304,.8874;-.9956,1.9773,-1.8604;-1.356,-4.4199,-.3468;.3643,-4.2319,-.7402;-.1052,-4.7559,.8722;2.7526,-1.5746,2.2236;3.7291,-2.7737,1.355;2.127,-1.908,-1.3933;4.2747,1.7253,-2.23;2.7863,-.1202,-3.0153;4.7846,2.5797,1.0835;6.2142,1.608,.7332;5.5839,2.7278,-.4917;1.6293,4.1737,.7131;2.1433,2.4772,.9557;2.7482,3.402,-.4471; Gaussian 16 14-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-5.4074,.6898,.1943;1.7743,-2.8564,.9123;.8273,2.7925,-.639;-.5447,2.7027,1.1746;-1.308,2.2039,-.9261;.6195,-2.0449,.9257;4.0588,-.0311,.6338;-2.7018,.2995,-.0731;-1.649,-1.8557,.3973;-1.573,-.5124,.0065;-2.6229,1.7534,-.5091;-3.9301,-.2822,.261;-2.8989,-2.4064,.6993;-.4111,-2.6688,.4809;-4.0415,-1.6153,.6399;-.3898,-4.104,.0417;3.2542,-1.0158,.212;2.9095,-2.057,1.2549;4.4213,.9305,-.2345;2.7757,-1.0951,-1.0956;3.9773,.9287,-1.5592;3.1451,-.0985,-1.9923;-.3607,2.5667,-.0312;5.3034,2.0257,.2948;1.9036,3.2417,.2172;-.6067,-.1043,-.2587;-3.3053,1.9187,-1.3441;-2.9643,2.3935,.3065;-2.9884,-3.4429,1.0011;-5.0102,-2.0303,.8874;-.9956,1.9773,-1.8604;-1.356,-4.4199,-.3468;.3643,-4.2319,-.7402;-.1052,-4.7559,.8722;2.7526,-1.5746,2.2236;3.7291,-2.7737,1.355;2.127,-1.908,-1.3933;4.2747,1.7253,-2.23;2.7863,-.1202,-3.0153;4.7846,2.5797,1.0835;6.2142,1.608,.7332;5.5839,2.7278,-.4917;1.6293,4.1737,.7131;2.1433,2.4772,.9557;2.7482,3.402,-.4471; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyribencarb CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 2331.3781876430 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 -0.0501639070 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.041672 0.000000 6.632295 5.934166 0.000000 5.353343 6.029109 2.275882 0.000000 4.511511 6.203813 2.233389 2.290034 0.000000 6.658677 1.411456 5.088462 4.894573 5.019678 0.000000 9.503796 3.643995 4.476152 5.381318 6.019193 3.996107 0.000000 2.746652 5.564763 4.357758 3.461919 2.509475 4.186329 6.805506 0.000000 4.543795 3.603611 5.367650 4.754142 4.283451 2.336987 5.996998 2.444236 0.000000 4.022874 4.185619 4.135243 3.571854 2.884139 2.828574 5.686989 1.392754 1.401045 0.000000 3.062579 6.527348 3.605627 2.838067 1.451246 5.196079 7.009702 1.519901 3.846439 2.549866 0.000000 1.769680 6.292135 5.735582 4.604881 3.803427 4.924248 8.001531 1.399536 2.774443 2.381981 2.538796 0.000000 4.016799 4.699614 6.534890 5.645419 5.140893 3.544180 7.352238 2.820922 1.398827 2.413629 4.340577 2.401641 0.000000 6.027103 2.235415 5.710854 5.417694 5.150496 1.284210 5.192308 3.790155 1.483497 2.495057 5.042627 4.257667 2.511121 0.000000 2.716221 5.952946 6.690954 5.581884 4.950842 4.689467 8.253685 2.443212 2.416669 2.776867 3.831478 1.390312 1.391028 3.783498 0.000000 6.941180 2.645346 7.036107 6.902020 6.447435 2.457676 6.060435 4.974856 2.601354 3.781642 6.292766 5.214163 3.099909 1.501067 4.459352 0.000000 8.828004 2.463480 4.595380 5.402358 5.698698 2.917221 1.339665 6.106214 4.978131 4.857736 6.536749 7.221862 6.327106 4.029792 7.332770 4.779683 0.000000 8.822779 1.430064 5.607255 5.881583 6.379644 2.313533 2.410602 6.229283 4.642884 4.902785 6.945420 7.135695 5.845336 3.464017 6.992074 4.067867 1.513577 0.000000 9.841065 4.760527 4.067965 5.457856 5.909720 4.965146 1.345390 7.152886 6.709032 6.170228 7.097486 8.453578 8.098929 6.067836 8.880555 6.969179 2.312855 3.664615 0.000000 8.474328 2.852468 4.372545 5.531959 5.252539 3.104332 2.401859 5.744075 4.731349 4.523887 6.132199 6.889827 6.094470 3.888122 7.053834 4.513026 1.394597 2.543234 2.748182 0.000000 9.550123 5.028745 3.774047 5.573983 5.473650 5.127503 2.395174 6.871322 6.575387 5.944188 6.733936 8.204051 7.969038 6.030040 8.695277 6.852895 2.727730 4.239558 1.397094 2.398843 0.000000 8.862786 4.233460 3.944892 5.611693 5.125217 4.322273 2.781338 6.166750 5.637526 5.140717 6.236992 7.427667 7.007249 5.036847 7.802308 5.716376 2.390026 3.799501 2.403649 1.390648 1.391143 0.000000 5.389213 5.904134 1.353364 1.227304 1.352740 4.810780 5.169387 3.259321 4.626114 3.309373 2.451069 4.576348 5.631045 5.260740 5.611395 6.671175 5.095169 5.807523 5.058277 4.937532 4.882190 4.820797 0.000000 10.794271 6.055650 4.636350 5.952552 6.725487 6.237488 2.427863 8.197475 7.963136 7.335481 7.971624 9.517624 9.331914 7.397819 10.035025 8.369580 3.668290 4.829221 1.502565 4.249910 2.529658 3.794924 5.699153 0.000000 7.743653 6.138954 1.446836 2.683601 3.563465 5.486241 3.940758 5.472742 6.215834 5.120938 4.819970 6.815598 7.429522 6.353022 7.688474 7.697370 4.466529 5.492285 3.447397 4.614309 3.578470 4.192862 2.375758 3.611504 0.000000 4.886975 3.822922 3.254627 3.152297 2.503013 2.583119 4.750663 2.141717 2.141017 1.081884 2.752948 3.368475 3.386985 2.676185 3.858477 4.016824 3.994907 4.297454 5.133494 3.622616 4.875609 4.133038 2.691948 6.306549 4.209956 0.000000 2.880258 7.327769 4.282401 3.818273 2.060473 6.022225 7.870463 2.145151 4.474569 3.276490 1.091022 2.794828 4.800849 5.723021 4.119161 6.833284 7.352581 7.822147 7.868242 6.791518 7.352760 6.789530 3.288573 8.763980 5.596511 3.543058 0.000000 2.980680 7.098091 3.927952 2.589032 2.073341 5.738180 7.437011 2.144286 4.449003 3.235728 1.091542 2.845120 4.816474 5.672414 4.164385 6.993967 7.092372 7.430213 7.548524 6.861802 7.335647 6.987095 2.631109 8.275819 4.942018 3.480871 1.751112 0.000000 4.856080 4.799485 7.491962 6.615802 6.198741 3.870035 7.838208 3.904003 2.162808 3.403014 5.423575 3.379960 1.083156 2.740883 2.139960 2.847835 6.744182 6.063831 8.692353 6.567592 8.613141 7.600360 6.639709 9.957791 8.320421 4.290161 5.860656 5.877627 0.000000 2.835043 6.834611 7.724367 6.513351 5.909698 5.629851 9.290153 3.417480 3.401168 3.859351 4.686763 2.148215 2.152757 4.660961 1.082572 5.134463 8.353792 7.928225 9.948791 8.088716 9.773232 8.861924 6.602640 11.098285 8.720318 4.941003 4.845783 4.908560 2.468931 0.000000 5.034291 6.222969 2.340779 3.152904 1.010871 5.152623 5.983446 2.986805 4.496207 3.165003 2.127122 4.268203 5.421469 5.235449 5.332514 6.400561 5.595914 6.421159 5.751744 4.924218 5.091164 4.633771 2.024030 6.657657 3.784243 2.655171 2.367474 2.957138 6.445003 6.303097 0.000000 6.543379 3.718662 7.541293 7.328254 6.649274 3.341038 7.038638 4.915157 2.686035 3.929449 6.304028 4.910770 2.743863 2.155082 4.006373 1.088194 5.757992 5.132538 7.875056 5.355920 7.649893 6.453068 7.064206 9.290022 8.345217 4.381047 6.706169 7.031074 2.331567 4.537195 6.583702 0.000000 7.642628 2.571111 7.040394 7.251260 6.652133 2.761030 5.760464 5.511803 3.315728 4.259764 6.693340 5.919847 4.006635 2.129725 5.306822 1.093842 4.427362 3.897215 6.585199 3.972443 6.352593 5.136663 6.873824 8.038824 7.690256 4.267549 7.187589 7.488087 3.859494 6.031695 6.454338 1.774738 0.000000 7.630795 2.672453 7.754500 7.477601 7.288346 2.806690 6.302281 5.761357 3.319711 4.572912 7.114622 5.917546 3.654381 2.145392 5.040995 1.093566 5.070527 4.064291 7.351808 5.056998 7.408961 6.360944 7.382560 8.693445 8.271970 4.813315 7.726834 7.720661 3.170741 5.611383 7.320964 1.778637 1.759293 0.000000 8.708183 2.078421 5.565384 5.501637 6.378596 2.540845 2.572108 6.207927 4.773820 4.975447 6.887649 7.083878 5.912289 3.774026 6.976361 4.586276 2.147221 1.093479 3.886148 3.353704 4.698440 4.484087 5.650418 4.815445 5.286107 4.428191 7.850542 7.218316 6.159917 7.890142 6.583664 5.619936 4.642137 4.484869 0.000000 9.839676 2.006019 6.586325 6.948998 7.439901 3.222544 2.854889 7.269169 5.539353 5.919813 8.019816 8.128209 6.670448 4.232729 7.888903 4.523298 2.149965 1.093311 4.089807 3.119575 4.718199 4.324623 6.867870 5.161050 6.388390 5.341260 8.876221 8.520587 6.760020 8.783275 7.431939 5.609311 4.223492 4.343265 1.773625 0.000000 8.126307 2.517876 4.934915 5.915272 5.378210 2.769300 3.370960 5.471173 4.179402 4.194886 6.062144 6.486031 5.466909 3.245514 6.501497 3.635387 2.154898 2.765436 3.829313 1.081774 3.390834 2.160933 5.297828 5.330385 5.400242 3.466135 6.645045 6.878484 5.852900 7.493727 5.006439 4.419963 2.988975 4.269188 3.685726 3.296865 0.000000 10.034636 6.092531 3.944018 5.981128 5.752865 6.126486 3.366488 7.440283 7.403860 6.648677 7.109163 8.806531 8.781422 6.972392 9.410365 7.803832 3.810295 5.321210 2.152998 3.389547 1.083147 2.158457 5.199001 2.742837 3.729635 5.573362 7.634095 7.699571 9.481746 10.489657 5.289256 8.544900 7.280050 8.415114 5.748133 5.778528 4.302780 0.000000 8.837102 4.892488 4.238946 6.051392 5.150627 4.891859 3.865573 6.241150 5.859092 5.318620 6.249091 7.474628 7.165601 5.379718 7.887529 5.941606 3.381695 4.690511 3.392637 2.153069 2.153828 1.084244 5.101736 4.679469 4.746599 4.371674 6.637609 7.100844 7.779323 8.925467 4.476142 6.539567 5.286505 6.705410 5.437082 5.198927 2.502281 2.497649 0.000000 10.403864 6.216367 4.321213 5.331561 6.426436 6.225761 2.746949 7.911008 7.844455 7.151229 7.621728 9.209446 9.167644 7.409800 9.782353 8.516599 4.003644 5.004526 2.142214 4.721064 3.218882 4.395626 5.264646 1.094548 3.080378 6.170241 8.472143 7.789946 9.833525 10.827237 6.514613 9.420587 8.322424 8.818514 4.763108 5.463234 5.773815 3.459649 5.299314 0.000000 11.670304 6.298904 5.683771 6.861225 7.726016 6.684403 2.709722 9.047545 8.598865 8.103360 8.925206 10.329727 9.958181 7.889799 10.750668 8.758918 3.989660 4.962466 2.147075 4.740732 3.274179 4.445248 6.688216 1.093730 4.638553 7.102178 9.748501 9.221881 10.501004 11.800337 7.671012 9.737044 8.396211 8.969582 4.932809 5.075599 5.795654 3.543465 5.365503 1.763690 0.000000 11.199731 6.904221 4.759382 6.351192 6.925396 7.030865 3.347327 8.644404 8.608960 7.871990 8.264517 10.007191 9.986848 8.124606 10.620301 9.090869 4.465086 5.753107 2.155971 4.781798 2.637747 4.023424 5.964565 1.090984 3.782999 6.811701 8.966602 8.591864 10.667259 11.695161 6.762148 9.963592 8.703062 9.499066 5.822334 6.092388 5.852691 2.396004 4.723005 1.772531 1.775266 0.000000 7.869093 7.034398 2.092598 2.665239 3.898018 6.303604 4.856826 5.863979 6.870232 5.719526 5.043129 7.139111 7.987662 7.143959 8.104015 8.546767 5.460895 6.383891 4.383080 5.687325 4.604984 5.279043 2.663884 4.276354 1.090755 4.923929 5.802384 4.943200 8.911664 9.088626 4.282194 9.158848 8.623536 9.097840 6.048613 7.286049 6.455307 4.653407 5.803157 3.554364 5.253930 4.379559 0.000000 7.796706 5.346557 2.091533 2.706391 3.940463 4.772036 3.172431 5.410768 5.785115 4.863077 5.038515 6.707002 7.024221 5.764679 7.422920 7.110865 3.740046 4.608252 2.999697 4.167631 3.476450 4.040870 2.692937 3.259825 1.089613 3.962516 5.940439 5.149354 7.834786 8.455486 4.246550 7.842929 7.145114 7.574986 4.289041 5.499625 4.974723 3.905992 4.788357 2.646357 4.168560 3.741020 1.789131 0.000000 8.618668 6.477972 2.024396 3.736632 4.256406 6.007027 3.830447 6.282355 6.905885 5.848103 5.618768 7.659931 8.181777 6.906252 8.511970 8.150190 4.495206 5.720491 2.992154 4.543711 2.977343 3.846904 3.245853 2.995604 1.086403 4.856420 6.296789 5.849519 9.047516 9.564684 4.247695 8.833791 8.002777 8.742614 5.647918 6.507585 5.429264 2.884472 4.359222 2.676908 4.077347 2.915110 1.787003 1.785746 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:-5.3856,-1.2117,-.0138;1.3943,3.0793,-.5512;1.0499,-2.7819,.3101;-.4132,-2.6059,-1.4242;-1.1134,-2.4439,.7501;.3199,2.1667,-.6229;3.9403,.4776,-.7182;-2.7175,-.5948,.1976;-1.8924,1.694,-.0368;-1.6736,.327,.1783;-2.4834,-2.0763,.4434;-4.0093,-.0993,-.0135;-3.2011,2.1529,-.2192;-.7403,2.6281,-.0642;-4.2616,1.2527,-.2167;-.8294,3.9942,.5515;3.0705,1.3202,-.1453;2.5798,2.4423,-1.0348;4.4326,-.5427,.0074;2.6525,1.1925,1.179;4.0569,-.7458,1.3376;3.1563,.1348,1.9282;-.1825,-2.6007,-.2188;5.3843,-1.4739,-.689;2.1191,-3.0161,-.6362;-.6619,-.0142,.3529;-3.1052,-2.408,1.2763;-2.8046,-2.6424,-.4328;-3.4007,3.2047,-.3843;-5.2756,1.5984,-.3729;-.7771,-2.3035,1.693;-1.8,4.1646,1.0131;-.0522,4.0988,1.314;-.6478,4.7672,-.2005;2.4199,2.0685,-2.0499;3.3239,3.2423,-1.0747;1.9473,1.8958,1.6013;4.4595,-1.5855,1.8908;2.8484,-.0035,2.9586;4.8801,-1.9756,-1.5209;6.2298,-.919,-1.1055;5.7672,-2.236,-.0085;1.9074,-3.903,-1.2349;2.2503,-2.1476,-1.2809;3.0069,-3.1731,-.03; 0.2934241 0.1345097 0.0998662 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= 7.97D-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= 698 698 698 698 698 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45527318582 -1548.45527318579 0.000000000036 -1548.45527319 2 1.542808429265e+03 -8.294213333225e+03 2.871610258254e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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. PT730.200S 2022-05-14T00:45:25.000 -101.56148 -19.17341 -19.17146 -19.11203 -14.36284 -14.34718 -14.31173 -10.33172 -10.24470 -10.22631 -10.22394 -10.21941 -10.21704 -10.21663 -10.21604 -10.20372 -10.19893 -10.19068 -10.18802 -10.18749 -10.18654 -10.17595 -10.17469 -10.16874 -10.15938 -9.47614 -7.24050 -7.23117 -7.23068 -1.11755 -1.09507 -1.02615 -0.95106 -0.94467 -0.90798 -0.89354 -0.84372 -0.80427 -0.79526 -0.78834 -0.75607 -0.74024 -0.72466 -0.70960 -0.68803 -0.68554 -0.63084 -0.62300 -0.61310 -0.59884 -0.59081 -0.56145 -0.55454 -0.52810 -0.51331 -0.51189 -0.50059 -0.49259 -0.49116 -0.48247 -0.47559 -0.46145 -0.45693 -0.45123 -0.44514 -0.43995 -0.43757 -0.43335 -0.42670 -0.42217 -0.41818 -0.41033 -0.40455 -0.40104 -0.39066 -0.38669 -0.38156 -0.37548 -0.37235 -0.36853 -0.36501 -0.35942 -0.35717 -0.34422 -0.32532 -0.31631 -0.30410 -0.29222 -0.28961 -0.28144 -0.27662 -0.26771 -0.26569 -0.25293 -0.24025 -0.05275 -0.03581 -0.02570 -0.01834 -0.00008 0.00329 0.01119 0.01365 0.01718 0.01930 0.02442 0.02773 0.03248 0.03676 0.03898 0.04149 0.04572 0.04891 0.05451 0.05601 0.06059 0.06134 0.06506 0.06971 0.07285 0.07626 0.07874 0.07930 0.08284 0.09004 0.09286 0.09556 0.09725 0.10196 0.10400 0.10948 0.11151 0.11673 0.11847 0.11903 0.12127 0.12469 0.13024 0.13121 0.13319 0.13740 0.14076 0.14654 0.14743 0.14987 0.15401 0.15572 0.15907 0.15990 0.16267 0.16629 0.17050 0.17232 0.17650 0.17751 0.17824 0.17928 0.18060 0.18955 0.19034 0.19197 0.19399 0.19623 0.19885 0.20326 0.20744 0.20875 0.20932 0.21249 0.21568 0.21793 0.22207 0.22433 0.22541 0.22894 0.23229 0.23451 0.23634 0.23778 0.24093 0.24293 0.24622 0.24723 0.25053 0.25197 0.25414 0.25485 0.26088 0.26127 0.26361 0.26700 0.26874 0.27226 0.27475 0.28036 0.28075 0.28428 0.28600 0.28953 0.29228 0.29563 0.29709 0.29937 0.30155 0.30595 0.30812 0.30988 0.31494 0.31887 0.32224 0.32426 0.32646 0.33126 0.33400 0.33572 0.33995 0.34229 0.34801 0.35355 0.35500 0.35781 0.36522 0.37109 0.37456 0.37726 0.38393 0.38500 0.38798 0.39501 0.39950 0.40424 0.41065 0.41156 0.41840 0.42223 0.42781 0.43276 0.44214 0.44679 0.45555 0.46250 0.46480 0.47373 0.47886 0.48376 0.48959 0.49578 0.49901 0.50846 0.51909 0.52405 0.52771 0.53384 0.54336 0.54685 0.55370 0.55417 0.55789 0.56439 0.56881 0.57096 0.57754 0.57975 0.59164 0.59400 0.59702 0.59824 0.60717 0.61310 0.62067 0.62578 0.62778 0.63333 0.63822 0.64451 0.64494 0.64950 0.65329 0.66149 0.66894 0.67180 0.67902 0.67926 0.68700 0.69000 0.69168 0.69658 0.70417 0.70997 0.71396 0.71457 0.71575 0.72311 0.72859 0.72990 0.73347 0.73715 0.74187 0.74823 0.75386 0.75947 0.76282 0.76805 0.77331 0.77697 0.78165 0.78299 0.79054 0.80215 0.81224 0.82393 0.82975 0.84634 0.84751 0.85865 0.85921 0.86463 0.87255 0.87566 0.87661 0.88429 0.89339 0.89482 0.89891 0.90697 0.91169 0.91763 0.92217 0.92469 0.92993 0.94189 0.95320 0.95601 0.95653 0.96621 0.96910 0.97966 0.98125 0.99593 1.00172 1.00515 1.01182 1.02277 1.02504 1.03261 1.04090 1.04783 1.06149 1.06473 1.07147 1.07987 1.08774 1.10226 1.10431 1.11115 1.12248 1.13001 1.13694 1.15556 1.16976 1.17608 1.18273 1.18950 1.19245 1.19941 1.21099 1.22132 1.23530 1.23696 1.25362 1.26675 1.27628 1.28910 1.29231 1.30127 1.30847 1.31306 1.32358 1.33169 1.34197 1.34598 1.36221 1.37187 1.39544 1.39984 1.41069 1.41577 1.42563 1.42884 1.44419 1.45024 1.46607 1.47083 1.47935 1.48122 1.49134 1.50024 1.51281 1.52458 1.53226 1.54833 1.55723 1.55782 1.56350 1.56492 1.57125 1.57573 1.58696 1.59365 1.59904 1.60393 1.61151 1.61302 1.61966 1.62801 1.63554 1.64720 1.64890 1.65346 1.65515 1.67423 1.68556 1.69240 1.69484 1.70262 1.71057 1.71453 1.72739 1.73136 1.73772 1.74031 1.74704 1.75152 1.76073 1.77948 1.78491 1.78615 1.79304 1.80040 1.80367 1.82285 1.84167 1.85624 1.86122 1.86371 1.86781 1.87570 1.87962 1.88198 1.89193 1.89692 1.90304 1.91059 1.91373 1.91973 1.92681 1.95005 1.95413 1.96505 1.96886 1.97226 1.98472 2.00137 2.00650 2.01482 2.01892 2.04304 2.04990 2.05253 2.07265 2.07861 2.09124 2.10792 2.11096 2.11891 2.12396 2.14374 2.15373 2.16696 2.17202 2.17871 2.18774 2.20284 2.20607 2.21298 2.22876 2.24034 2.24315 2.25788 2.27745 2.29278 2.30205 2.32812 2.34133 2.34991 2.37380 2.39283 2.40543 2.41193 2.42680 2.43825 2.44166 2.45204 2.45844 2.46639 2.47624 2.48255 2.48683 2.50360 2.51365 2.51971 2.53061 2.54155 2.54489 2.56304 2.56395 2.57337 2.57947 2.58968 2.59459 2.60050 2.61097 2.62303 2.62976 2.64408 2.65737 2.66122 2.67001 2.67962 2.68170 2.69327 2.69639 2.70357 2.71388 2.72655 2.73475 2.73907 2.75193 2.76242 2.76638 2.76971 2.78664 2.79741 2.79981 2.80827 2.80929 2.82250 2.83619 2.84566 2.85137 2.86075 2.86239 2.87560 2.88938 2.89619 2.90727 2.92101 2.92445 2.94104 2.94435 2.94717 2.95814 2.97211 2.99860 3.00384 3.01195 3.02270 3.02355 3.04942 3.05486 3.06027 3.07273 3.08863 3.09636 3.10475 3.10970 3.12544 3.15558 3.17424 3.17996 3.22163 3.22809 3.23648 3.24578 3.26810 3.31290 3.34502 3.35264 3.36137 3.36763 3.40294 3.41573 3.45075 3.46215 3.49829 3.51888 3.53381 3.56201 3.58692 3.59353 3.62895 3.65913 3.70010 3.79807 3.80209 3.81354 3.82417 3.83553 3.83837 3.84066 3.85313 3.85671 3.90254 3.91224 3.94872 3.98289 3.98872 3.99390 4.01945 4.05085 4.06070 4.08419 4.10206 4.13898 4.19348 4.22047 4.26545 4.28865 4.32338 4.45922 4.49196 4.51025 4.72655 4.82208 4.84868 4.95944 5.07087 5.10198 5.10733 5.22510 5.26709 5.41180 5.48974 5.70650 5.73810 5.87041 9.79796 23.53953 23.70885 23.83312 23.86783 23.88902 23.89999 23.91535 23.92338 23.93477 23.95790 23.97688 23.99273 24.02324 24.04125 24.08706 24.09263 24.15913 24.16573 25.85105 26.19320 26.66342 35.57105 35.60943 35.69095 49.90883 49.93749 50.02066 215.79391 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 0.413871 0.017141 -0.139845 -0.443141 -0.288897 -0.191794 -0.071077 0.126464 0.613961 -0.225443 -0.546582 0.331151 -0.672363 -0.246845 -0.436538 -0.698751 -0.404172 -0.136827 0.187184 0.331137 -0.233593 -0.550975 -0.040857 -0.385439 -0.199294 0.203056 0.212889 0.226393 0.178808 0.184915 0.332132 0.178588 0.187112 0.198642 0.193430 0.211068 0.169753 0.163773 0.171637 0.189288 0.171744 0.164078 0.181726 0.183094 0.189397 -0.00000 0.8001 1.4327 6.9757 7.1661 -145.9734 -140.8101 -155.7740 -20.5154 1.2035 -6.8732 1.5458 6.7091 -8.2549 -20.5154 1.2035 -6.8732 41.7537 20.8179 31.6970 -4.3262 -20.4489 15.0660 10.2817 -1.9134 18.9028 12.3056 -9269.4499 -3881.2611 -718.1903 -366.7505 76.3989 -127.3576 -19.7884 15.7087 -51.0347 -1972.6792 -1705.0363 -810.5792 -53.3762 -46.4100 2.4921 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-05-14T00:00:00.000 0 Wavefunction pyribencarb CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4552732 RMSD=3.398e-10 Dipole=0.2637746,-0.8739404,-2.6674812 Quadrupole=-1.8144227,6.259024,-4.4446012,14.1965881,-2.3667894,-7.2963268 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.4074356748 0.6898009621 0.1942963499 0 1.7742946683 -2.8564257298 0.9122846604 0 0.8272566111 2.7925494395 -0.6390117922 0 -0.5447491652 2.702655436 1.1745916959 0 -1.3079528817 2.2039352428 -0.9261356822 0 0.6195375617 -2.0449057844 0.9257010821 0 4.0587799472 -0.0311372379 0.6337744302 0 -2.7018361282 0.2995009526 -0.0730902573 0 -1.6490388352 -1.8556516698 0.3972560914 0 -1.5729824536 -0.5123636469 0.0064614282 0 -2.6229337143 1.7533945868 -0.5090583549 0 -3.9301174406 -0.2822320456 0.2609949643 0 -2.8988778312 -2.4064486604 0.699317428 0 -0.4110649407 -2.6687838201 0.4809199911 0 -4.0414528367 -1.6152804646 0.6398796309 0 -0.3898361591 -4.1039843718 0.0416580354 0 3.2542284787 -1.0157543849 0.211957887 0 2.9094935127 -2.0570481329 1.2549250819 0 4.4213363422 0.93047802 -0.2345123217 0 2.7757461478 -1.0951337367 -1.0955793374 0 3.9772954195 0.9286795617 -1.5591616335 0 3.1451154871 -0.0985025672 -1.9923486653 0 -0.3606626081 2.5667288332 -0.0311905265 0 5.3033786005 2.0257043245 0.2948098096 0 1.9036225569 3.2416769312 0.2171743927 0 -0.606729968 -0.10427987 -0.2586738234 0 -3.3053275554 1.918747706 -1.3441185404 0 -2.9642537166 2.3935371927 0.3065290852 0 -2.9884010503 -3.4428557404 1.0011011245 0 -5.0101644142 -2.030350185 0.887420975 0 -0.9955846242 1.9773197533 -1.8604434887 0 -1.3559959971 -4.4198798847 -0.346816342 0 0.3643473829 -4.2318807128 -0.7402241372 0 -0.1051841588 -4.7558887931 0.8722479549 0 2.7526476829 -1.5745831107 2.2235957753 0 3.7291004513 -2.7736785155 1.3550018412 0 2.1270096438 -1.9079889136 -1.393308086 0 4.2747234696 1.7253480177 -2.2300288096 0 2.7862785397 -0.1202397304 -3.0152605553 0 4.7846153698 2.5797388055 1.0834583011 0 6.214200107 1.6080299548 0.7332139833 0 5.5839177349 2.7278320416 -0.4916763889 0 1.6293409112 4.1736566294 0.7130869367 0 2.143334748 2.4772030209 0.9556682744 0 2.7481812257 3.4019825689 -0.4471257843 Gaussian 16 14-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-5.4074,.6898,.1943;1.7743,-2.8564,.9123;.8273,2.7925,-.639;-.5447,2.7027,1.1746;-1.308,2.2039,-.9261;.6195,-2.0449,.9257;4.0588,-.0311,.6338;-2.7018,.2995,-.0731;-1.649,-1.8557,.3973;-1.573,-.5124,.0065;-2.6229,1.7534,-.5091;-3.9301,-.2822,.261;-2.8989,-2.4064,.6993;-.4111,-2.6688,.4809;-4.0415,-1.6153,.6399;-.3898,-4.104,.0417;3.2542,-1.0158,.212;2.9095,-2.057,1.2549;4.4213,.9305,-.2345;2.7757,-1.0951,-1.0956;3.9773,.9287,-1.5592;3.1451,-.0985,-1.9923;-.3607,2.5667,-.0312;5.3034,2.0257,.2948;1.9036,3.2417,.2172;-.6067,-.1043,-.2587;-3.3053,1.9187,-1.3441;-2.9643,2.3935,.3065;-2.9884,-3.4429,1.0011;-5.0102,-2.0303,.8874;-.9956,1.9773,-1.8604;-1.356,-4.4199,-.3468;.3643,-4.2319,-.7402;-.1052,-4.7559,.8722;2.7526,-1.5746,2.2236;3.7291,-2.7737,1.355;2.127,-1.908,-1.3933;4.2747,1.7253,-2.23;2.7863,-.1202,-3.0153;4.7846,2.5797,1.0835;6.2142,1.608,.7332;5.5839,2.7278,-.4917;1.6293,4.1737,.7131;2.1433,2.4772,.9557;2.7482,3.402,-.4471; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyribencarb CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 2331.3781876430 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 -0.0501639070 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.041672 0.000000 6.632295 5.934166 0.000000 5.353343 6.029109 2.275882 0.000000 4.511511 6.203813 2.233389 2.290034 0.000000 6.658677 1.411456 5.088462 4.894573 5.019678 0.000000 9.503796 3.643995 4.476152 5.381318 6.019193 3.996107 0.000000 2.746652 5.564763 4.357758 3.461919 2.509475 4.186329 6.805506 0.000000 4.543795 3.603611 5.367650 4.754142 4.283451 2.336987 5.996998 2.444236 0.000000 4.022874 4.185619 4.135243 3.571854 2.884139 2.828574 5.686989 1.392754 1.401045 0.000000 3.062579 6.527348 3.605627 2.838067 1.451246 5.196079 7.009702 1.519901 3.846439 2.549866 0.000000 1.769680 6.292135 5.735582 4.604881 3.803427 4.924248 8.001531 1.399536 2.774443 2.381981 2.538796 0.000000 4.016799 4.699614 6.534890 5.645419 5.140893 3.544180 7.352238 2.820922 1.398827 2.413629 4.340577 2.401641 0.000000 6.027103 2.235415 5.710854 5.417694 5.150496 1.284210 5.192308 3.790155 1.483497 2.495057 5.042627 4.257667 2.511121 0.000000 2.716221 5.952946 6.690954 5.581884 4.950842 4.689467 8.253685 2.443212 2.416669 2.776867 3.831478 1.390312 1.391028 3.783498 0.000000 6.941180 2.645346 7.036107 6.902020 6.447435 2.457676 6.060435 4.974856 2.601354 3.781642 6.292766 5.214163 3.099909 1.501067 4.459352 0.000000 8.828004 2.463480 4.595380 5.402358 5.698698 2.917221 1.339665 6.106214 4.978131 4.857736 6.536749 7.221862 6.327106 4.029792 7.332770 4.779683 0.000000 8.822779 1.430064 5.607255 5.881583 6.379644 2.313533 2.410602 6.229283 4.642884 4.902785 6.945420 7.135695 5.845336 3.464017 6.992074 4.067867 1.513577 0.000000 9.841065 4.760527 4.067965 5.457856 5.909720 4.965146 1.345390 7.152886 6.709032 6.170228 7.097486 8.453578 8.098929 6.067836 8.880555 6.969179 2.312855 3.664615 0.000000 8.474328 2.852468 4.372545 5.531959 5.252539 3.104332 2.401859 5.744075 4.731349 4.523887 6.132199 6.889827 6.094470 3.888122 7.053834 4.513026 1.394597 2.543234 2.748182 0.000000 9.550123 5.028745 3.774047 5.573983 5.473650 5.127503 2.395174 6.871322 6.575387 5.944188 6.733936 8.204051 7.969038 6.030040 8.695277 6.852895 2.727730 4.239558 1.397094 2.398843 0.000000 8.862786 4.233460 3.944892 5.611693 5.125217 4.322273 2.781338 6.166750 5.637526 5.140717 6.236992 7.427667 7.007249 5.036847 7.802308 5.716376 2.390026 3.799501 2.403649 1.390648 1.391143 0.000000 5.389213 5.904134 1.353364 1.227304 1.352740 4.810780 5.169387 3.259321 4.626114 3.309373 2.451069 4.576348 5.631045 5.260740 5.611395 6.671175 5.095169 5.807523 5.058277 4.937532 4.882190 4.820797 0.000000 10.794271 6.055650 4.636350 5.952552 6.725487 6.237488 2.427863 8.197475 7.963136 7.335481 7.971624 9.517624 9.331914 7.397819 10.035025 8.369580 3.668290 4.829221 1.502565 4.249910 2.529658 3.794924 5.699153 0.000000 7.743653 6.138954 1.446836 2.683601 3.563465 5.486241 3.940758 5.472742 6.215834 5.120938 4.819970 6.815598 7.429522 6.353022 7.688474 7.697370 4.466529 5.492285 3.447397 4.614309 3.578470 4.192862 2.375758 3.611504 0.000000 4.886975 3.822922 3.254627 3.152297 2.503013 2.583119 4.750663 2.141717 2.141017 1.081884 2.752948 3.368475 3.386985 2.676185 3.858477 4.016824 3.994907 4.297454 5.133494 3.622616 4.875609 4.133038 2.691948 6.306549 4.209956 0.000000 2.880258 7.327769 4.282401 3.818273 2.060473 6.022225 7.870463 2.145151 4.474569 3.276490 1.091022 2.794828 4.800849 5.723021 4.119161 6.833284 7.352581 7.822147 7.868242 6.791518 7.352760 6.789530 3.288573 8.763980 5.596511 3.543058 0.000000 2.980680 7.098091 3.927952 2.589032 2.073341 5.738180 7.437011 2.144286 4.449003 3.235728 1.091542 2.845120 4.816474 5.672414 4.164385 6.993967 7.092372 7.430213 7.548524 6.861802 7.335647 6.987095 2.631109 8.275819 4.942018 3.480871 1.751112 0.000000 4.856080 4.799485 7.491962 6.615802 6.198741 3.870035 7.838208 3.904003 2.162808 3.403014 5.423575 3.379960 1.083156 2.740883 2.139960 2.847835 6.744182 6.063831 8.692353 6.567592 8.613141 7.600360 6.639709 9.957791 8.320421 4.290161 5.860656 5.877627 0.000000 2.835043 6.834611 7.724367 6.513351 5.909698 5.629851 9.290153 3.417480 3.401168 3.859351 4.686763 2.148215 2.152757 4.660961 1.082572 5.134463 8.353792 7.928225 9.948791 8.088716 9.773232 8.861924 6.602640 11.098285 8.720318 4.941003 4.845783 4.908560 2.468931 0.000000 5.034291 6.222969 2.340779 3.152904 1.010871 5.152623 5.983446 2.986805 4.496207 3.165003 2.127122 4.268203 5.421469 5.235449 5.332514 6.400561 5.595914 6.421159 5.751744 4.924218 5.091164 4.633771 2.024030 6.657657 3.784243 2.655171 2.367474 2.957138 6.445003 6.303097 0.000000 6.543379 3.718662 7.541293 7.328254 6.649274 3.341038 7.038638 4.915157 2.686035 3.929449 6.304028 4.910770 2.743863 2.155082 4.006373 1.088194 5.757992 5.132538 7.875056 5.355920 7.649893 6.453068 7.064206 9.290022 8.345217 4.381047 6.706169 7.031074 2.331567 4.537195 6.583702 0.000000 7.642628 2.571111 7.040394 7.251260 6.652133 2.761030 5.760464 5.511803 3.315728 4.259764 6.693340 5.919847 4.006635 2.129725 5.306822 1.093842 4.427362 3.897215 6.585199 3.972443 6.352593 5.136663 6.873824 8.038824 7.690256 4.267549 7.187589 7.488087 3.859494 6.031695 6.454338 1.774738 0.000000 7.630795 2.672453 7.754500 7.477601 7.288346 2.806690 6.302281 5.761357 3.319711 4.572912 7.114622 5.917546 3.654381 2.145392 5.040995 1.093566 5.070527 4.064291 7.351808 5.056998 7.408961 6.360944 7.382560 8.693445 8.271970 4.813315 7.726834 7.720661 3.170741 5.611383 7.320964 1.778637 1.759293 0.000000 8.708183 2.078421 5.565384 5.501637 6.378596 2.540845 2.572108 6.207927 4.773820 4.975447 6.887649 7.083878 5.912289 3.774026 6.976361 4.586276 2.147221 1.093479 3.886148 3.353704 4.698440 4.484087 5.650418 4.815445 5.286107 4.428191 7.850542 7.218316 6.159917 7.890142 6.583664 5.619936 4.642137 4.484869 0.000000 9.839676 2.006019 6.586325 6.948998 7.439901 3.222544 2.854889 7.269169 5.539353 5.919813 8.019816 8.128209 6.670448 4.232729 7.888903 4.523298 2.149965 1.093311 4.089807 3.119575 4.718199 4.324623 6.867870 5.161050 6.388390 5.341260 8.876221 8.520587 6.760020 8.783275 7.431939 5.609311 4.223492 4.343265 1.773625 0.000000 8.126307 2.517876 4.934915 5.915272 5.378210 2.769300 3.370960 5.471173 4.179402 4.194886 6.062144 6.486031 5.466909 3.245514 6.501497 3.635387 2.154898 2.765436 3.829313 1.081774 3.390834 2.160933 5.297828 5.330385 5.400242 3.466135 6.645045 6.878484 5.852900 7.493727 5.006439 4.419963 2.988975 4.269188 3.685726 3.296865 0.000000 10.034636 6.092531 3.944018 5.981128 5.752865 6.126486 3.366488 7.440283 7.403860 6.648677 7.109163 8.806531 8.781422 6.972392 9.410365 7.803832 3.810295 5.321210 2.152998 3.389547 1.083147 2.158457 5.199001 2.742837 3.729635 5.573362 7.634095 7.699571 9.481746 10.489657 5.289256 8.544900 7.280050 8.415114 5.748133 5.778528 4.302780 0.000000 8.837102 4.892488 4.238946 6.051392 5.150627 4.891859 3.865573 6.241150 5.859092 5.318620 6.249091 7.474628 7.165601 5.379718 7.887529 5.941606 3.381695 4.690511 3.392637 2.153069 2.153828 1.084244 5.101736 4.679469 4.746599 4.371674 6.637609 7.100844 7.779323 8.925467 4.476142 6.539567 5.286505 6.705410 5.437082 5.198927 2.502281 2.497649 0.000000 10.403864 6.216367 4.321213 5.331561 6.426436 6.225761 2.746949 7.911008 7.844455 7.151229 7.621728 9.209446 9.167644 7.409800 9.782353 8.516599 4.003644 5.004526 2.142214 4.721064 3.218882 4.395626 5.264646 1.094548 3.080378 6.170241 8.472143 7.789946 9.833525 10.827237 6.514613 9.420587 8.322424 8.818514 4.763108 5.463234 5.773815 3.459649 5.299314 0.000000 11.670304 6.298904 5.683771 6.861225 7.726016 6.684403 2.709722 9.047545 8.598865 8.103360 8.925206 10.329727 9.958181 7.889799 10.750668 8.758918 3.989660 4.962466 2.147075 4.740732 3.274179 4.445248 6.688216 1.093730 4.638553 7.102178 9.748501 9.221881 10.501004 11.800337 7.671012 9.737044 8.396211 8.969582 4.932809 5.075599 5.795654 3.543465 5.365503 1.763690 0.000000 11.199731 6.904221 4.759382 6.351192 6.925396 7.030865 3.347327 8.644404 8.608960 7.871990 8.264517 10.007191 9.986848 8.124606 10.620301 9.090869 4.465086 5.753107 2.155971 4.781798 2.637747 4.023424 5.964565 1.090984 3.782999 6.811701 8.966602 8.591864 10.667259 11.695161 6.762148 9.963592 8.703062 9.499066 5.822334 6.092388 5.852691 2.396004 4.723005 1.772531 1.775266 0.000000 7.869093 7.034398 2.092598 2.665239 3.898018 6.303604 4.856826 5.863979 6.870232 5.719526 5.043129 7.139111 7.987662 7.143959 8.104015 8.546767 5.460895 6.383891 4.383080 5.687325 4.604984 5.279043 2.663884 4.276354 1.090755 4.923929 5.802384 4.943200 8.911664 9.088626 4.282194 9.158848 8.623536 9.097840 6.048613 7.286049 6.455307 4.653407 5.803157 3.554364 5.253930 4.379559 0.000000 7.796706 5.346557 2.091533 2.706391 3.940463 4.772036 3.172431 5.410768 5.785115 4.863077 5.038515 6.707002 7.024221 5.764679 7.422920 7.110865 3.740046 4.608252 2.999697 4.167631 3.476450 4.040870 2.692937 3.259825 1.089613 3.962516 5.940439 5.149354 7.834786 8.455486 4.246550 7.842929 7.145114 7.574986 4.289041 5.499625 4.974723 3.905992 4.788357 2.646357 4.168560 3.741020 1.789131 0.000000 8.618668 6.477972 2.024396 3.736632 4.256406 6.007027 3.830447 6.282355 6.905885 5.848103 5.618768 7.659931 8.181777 6.906252 8.511970 8.150190 4.495206 5.720491 2.992154 4.543711 2.977343 3.846904 3.245853 2.995604 1.086403 4.856420 6.296789 5.849519 9.047516 9.564684 4.247695 8.833791 8.002777 8.742614 5.647918 6.507585 5.429264 2.884472 4.359222 2.676908 4.077347 2.915110 1.787003 1.785746 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:-5.3856,-1.2117,-.0138;1.3943,3.0793,-.5512;1.0499,-2.7819,.3101;-.4132,-2.6059,-1.4242;-1.1134,-2.4439,.7501;.3199,2.1667,-.6229;3.9403,.4776,-.7182;-2.7175,-.5948,.1976;-1.8924,1.694,-.0368;-1.6736,.327,.1783;-2.4834,-2.0763,.4434;-4.0093,-.0993,-.0135;-3.2011,2.1529,-.2192;-.7403,2.6281,-.0642;-4.2616,1.2527,-.2167;-.8294,3.9942,.5515;3.0705,1.3202,-.1453;2.5798,2.4423,-1.0348;4.4326,-.5427,.0074;2.6525,1.1925,1.179;4.0569,-.7458,1.3376;3.1563,.1348,1.9282;-.1825,-2.6007,-.2188;5.3843,-1.4739,-.689;2.1191,-3.0161,-.6362;-.6619,-.0142,.3529;-3.1052,-2.408,1.2763;-2.8046,-2.6424,-.4328;-3.4007,3.2047,-.3843;-5.2756,1.5984,-.3729;-.7771,-2.3035,1.693;-1.8,4.1646,1.0131;-.0522,4.0988,1.314;-.6478,4.7672,-.2005;2.4199,2.0685,-2.0499;3.3239,3.2423,-1.0747;1.9473,1.8958,1.6013;4.4595,-1.5855,1.8908;2.8484,-.0035,2.9586;4.8801,-1.9756,-1.5209;6.2298,-.919,-1.1055;5.7672,-2.236,-.0085;1.9074,-3.903,-1.2349;2.2503,-2.1476,-1.2809;3.0069,-3.1731,-.03; 0.2934241 0.1345097 0.0998662 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= 7.97D-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= 698 698 698 698 698 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45527318583 -1548.45527319 1 1.542808429207e+03 -8.294213333134e+03 2.871610258220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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 4.6251 268.07 0.4258 0.000 95 96 0.67540 -1548.28530453 2 Singlet-A 4.8073 257.91 0.0118 0.000 93 96 0.44869 94 96 -0.26675 95 98 0.42211 3 Singlet-A 4.8651 254.85 0.0297 0.000 88 96 -0.10916 93 96 0.18326 94 96 0.62471 95 98 0.19598 4 Singlet-A 4.9152 252.25 0.0842 0.000 92 96 -0.23772 92 97 -0.42294 93 97 0.12050 95 96 -0.12126 95 97 0.46937 5 Singlet-A 5.0639 244.84 0.0026 0.000 90 97 0.14232 92 96 0.30290 92 97 0.35264 95 97 0.49057 6 Singlet-A 5.1869 239.03 0.0734 0.000 89 99 0.20417 94 97 0.64330 7 Singlet-A 5.3378 232.28 0.0158 0.000 88 96 0.35661 89 96 -0.14518 92 96 0.40569 92 97 -0.26245 92 99 0.17266 95 98 -0.11530 95 99 -0.12585 8 Singlet-A 5.3458 231.93 0.0164 0.000 88 96 0.17404 91 96 0.30180 92 99 -0.26581 93 96 0.28133 95 98 -0.24982 95 99 0.33001 9 Singlet-A 5.3777 230.55 0.0105 0.000 91 96 0.42460 92 96 -0.18203 92 97 0.11889 92 99 0.24742 93 96 0.18337 95 99 -0.38802 10 Singlet-A 5.4408 227.88 0.0056 0.000 88 96 -0.30455 90 96 -0.21662 91 96 0.38711 92 96 0.28758 92 97 -0.18046 93 96 -0.13396 95 99 0.19447 PT22425.400S 2022-05-14T01:33:02.000 -101.56148 -19.17341 -19.17146 -19.11203 -14.36284 -14.34718 -14.31173 -10.33172 -10.24470 -10.22631 -10.22394 -10.21941 -10.21704 -10.21663 -10.21604 -10.20372 -10.19893 -10.19068 -10.18802 -10.18749 -10.18654 -10.17595 -10.17469 -10.16874 -10.15938 -9.47614 -7.24050 -7.23117 -7.23068 -1.11755 -1.09507 -1.02615 -0.95106 -0.94467 -0.90798 -0.89354 -0.84372 -0.80427 -0.79526 -0.78834 -0.75607 -0.74024 -0.72466 -0.70960 -0.68803 -0.68554 -0.63084 -0.62300 -0.61310 -0.59884 -0.59081 -0.56145 -0.55454 -0.52810 -0.51331 -0.51189 -0.50059 -0.49259 -0.49116 -0.48247 -0.47559 -0.46145 -0.45693 -0.45123 -0.44514 -0.43995 -0.43757 -0.43335 -0.42670 -0.42217 -0.41818 -0.41033 -0.40455 -0.40104 -0.39066 -0.38669 -0.38156 -0.37548 -0.37235 -0.36853 -0.36501 -0.35942 -0.35717 -0.34422 -0.32532 -0.31631 -0.30410 -0.29222 -0.28961 -0.28144 -0.27662 -0.26771 -0.26569 -0.25293 -0.24025 -0.05275 -0.03581 -0.02570 -0.01834 -0.00008 0.00329 0.01119 0.01365 0.01718 0.01930 0.02442 0.02773 0.03248 0.03676 0.03898 0.04149 0.04572 0.04891 0.05451 0.05601 0.06059 0.06134 0.06506 0.06971 0.07285 0.07626 0.07874 0.07930 0.08284 0.09004 0.09286 0.09556 0.09725 0.10196 0.10400 0.10948 0.11151 0.11673 0.11847 0.11903 0.12127 0.12469 0.13024 0.13121 0.13319 0.13740 0.14076 0.14654 0.14743 0.14987 0.15401 0.15572 0.15907 0.15990 0.16267 0.16629 0.17050 0.17232 0.17650 0.17751 0.17824 0.17928 0.18060 0.18955 0.19034 0.19197 0.19399 0.19623 0.19885 0.20326 0.20744 0.20875 0.20932 0.21249 0.21568 0.21793 0.22207 0.22433 0.22541 0.22894 0.23229 0.23451 0.23634 0.23778 0.24093 0.24293 0.24622 0.24723 0.25053 0.25197 0.25414 0.25485 0.26088 0.26127 0.26361 0.26700 0.26874 0.27226 0.27475 0.28036 0.28075 0.28428 0.28600 0.28953 0.29228 0.29563 0.29709 0.29937 0.30155 0.30595 0.30812 0.30988 0.31494 0.31887 0.32224 0.32426 0.32646 0.33126 0.33400 0.33572 0.33995 0.34229 0.34801 0.35355 0.35500 0.35781 0.36522 0.37109 0.37456 0.37726 0.38393 0.38500 0.38798 0.39501 0.39950 0.40424 0.41065 0.41156 0.41840 0.42223 0.42781 0.43276 0.44214 0.44679 0.45555 0.46250 0.46480 0.47373 0.47886 0.48376 0.48959 0.49578 0.49901 0.50846 0.51909 0.52405 0.52771 0.53384 0.54336 0.54685 0.55370 0.55417 0.55789 0.56439 0.56881 0.57096 0.57754 0.57975 0.59164 0.59400 0.59702 0.59824 0.60717 0.61310 0.62067 0.62578 0.62778 0.63333 0.63822 0.64451 0.64494 0.64950 0.65329 0.66149 0.66894 0.67180 0.67902 0.67926 0.68700 0.69000 0.69168 0.69658 0.70417 0.70997 0.71396 0.71457 0.71575 0.72311 0.72859 0.72990 0.73347 0.73715 0.74187 0.74823 0.75386 0.75947 0.76282 0.76805 0.77331 0.77697 0.78165 0.78299 0.79054 0.80215 0.81224 0.82393 0.82975 0.84634 0.84751 0.85865 0.85921 0.86463 0.87255 0.87566 0.87661 0.88429 0.89339 0.89482 0.89891 0.90697 0.91169 0.91763 0.92217 0.92469 0.92993 0.94189 0.95320 0.95601 0.95653 0.96621 0.96910 0.97966 0.98125 0.99593 1.00172 1.00515 1.01182 1.02277 1.02504 1.03261 1.04090 1.04783 1.06149 1.06473 1.07147 1.07987 1.08774 1.10226 1.10431 1.11115 1.12248 1.13001 1.13694 1.15556 1.16976 1.17608 1.18273 1.18950 1.19245 1.19941 1.21099 1.22132 1.23530 1.23696 1.25362 1.26675 1.27628 1.28910 1.29231 1.30127 1.30847 1.31306 1.32358 1.33169 1.34197 1.34598 1.36221 1.37187 1.39544 1.39984 1.41069 1.41577 1.42563 1.42884 1.44419 1.45024 1.46607 1.47083 1.47935 1.48122 1.49134 1.50024 1.51281 1.52458 1.53226 1.54833 1.55723 1.55782 1.56350 1.56492 1.57125 1.57573 1.58696 1.59365 1.59904 1.60393 1.61151 1.61302 1.61966 1.62801 1.63554 1.64720 1.64890 1.65346 1.65515 1.67423 1.68556 1.69240 1.69484 1.70262 1.71057 1.71453 1.72739 1.73136 1.73772 1.74031 1.74704 1.75152 1.76073 1.77948 1.78491 1.78615 1.79304 1.80040 1.80367 1.82285 1.84167 1.85624 1.86122 1.86371 1.86781 1.87570 1.87962 1.88198 1.89193 1.89692 1.90304 1.91059 1.91373 1.91973 1.92681 1.95005 1.95413 1.96505 1.96886 1.97226 1.98472 2.00137 2.00650 2.01482 2.01892 2.04304 2.04990 2.05253 2.07265 2.07861 2.09124 2.10792 2.11096 2.11891 2.12396 2.14374 2.15373 2.16696 2.17202 2.17871 2.18774 2.20284 2.20607 2.21298 2.22876 2.24034 2.24315 2.25788 2.27745 2.29278 2.30205 2.32812 2.34133 2.34991 2.37380 2.39283 2.40543 2.41193 2.42680 2.43825 2.44166 2.45204 2.45844 2.46639 2.47624 2.48255 2.48683 2.50360 2.51365 2.51971 2.53061 2.54155 2.54489 2.56304 2.56395 2.57337 2.57947 2.58968 2.59459 2.60050 2.61097 2.62303 2.62976 2.64408 2.65737 2.66122 2.67001 2.67962 2.68170 2.69327 2.69639 2.70357 2.71388 2.72655 2.73475 2.73907 2.75193 2.76242 2.76638 2.76971 2.78664 2.79741 2.79981 2.80827 2.80929 2.82250 2.83619 2.84566 2.85137 2.86075 2.86239 2.87560 2.88938 2.89619 2.90727 2.92101 2.92445 2.94104 2.94435 2.94717 2.95814 2.97211 2.99860 3.00384 3.01195 3.02270 3.02355 3.04942 3.05486 3.06027 3.07273 3.08863 3.09636 3.10475 3.10970 3.12544 3.15558 3.17424 3.17996 3.22163 3.22809 3.23648 3.24578 3.26810 3.31290 3.34502 3.35264 3.36137 3.36763 3.40294 3.41573 3.45075 3.46215 3.49829 3.51888 3.53381 3.56201 3.58692 3.59353 3.62895 3.65913 3.70010 3.79807 3.80209 3.81354 3.82417 3.83553 3.83837 3.84066 3.85313 3.85671 3.90254 3.91224 3.94872 3.98289 3.98872 3.99390 4.01945 4.05085 4.06070 4.08419 4.10206 4.13898 4.19348 4.22047 4.26545 4.28865 4.32338 4.45922 4.49196 4.51025 4.72655 4.82208 4.84868 4.95944 5.07087 5.10198 5.10733 5.22510 5.26709 5.41180 5.48974 5.70650 5.73810 5.87041 9.79796 23.53953 23.70885 23.83312 23.86783 23.88902 23.89999 23.91535 23.92338 23.93477 23.95790 23.97688 23.99273 24.02324 24.04125 24.08706 24.09263 24.15913 24.16573 25.85105 26.19320 26.66342 35.57105 35.60943 35.69095 49.90883 49.93749 50.02066 215.79391 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 0.413871 0.017141 -0.139845 -0.443141 -0.288897 -0.191794 -0.071077 0.126464 0.613961 -0.225443 -0.546582 0.331151 -0.672363 -0.246845 -0.436538 -0.698751 -0.404172 -0.136827 0.187184 0.331137 -0.233593 -0.550975 -0.040857 -0.385439 -0.199294 0.203056 0.212889 0.226393 0.178808 0.184915 0.332132 0.178588 0.187112 0.198642 0.193430 0.211068 0.169753 0.163773 0.171637 0.189288 0.171744 0.164078 0.181726 0.183094 0.189397 -0.00000 0.8001 1.4327 6.9757 7.1661 -145.9734 -140.8101 -155.7740 -20.5154 1.2035 -6.8732 1.5458 6.7091 -8.2549 -20.5154 1.2035 -6.8732 41.7537 20.8179 31.6970 -4.3262 -20.4489 15.0660 10.2817 -1.9134 18.9028 12.3056 -9269.4499 -3881.2611 -718.1903 -366.7505 76.3989 -127.3576 -19.7884 15.7087 -51.0347 -1972.6792 -1705.0363 -810.5792 -53.3762 -46.4100 2.4921 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-05-14T00:00:00.000 0 Electronic spectrum pyribencarb CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4552732 RMSD=3.661e-09 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.4074356748 0.6898009621 0.1942963499 0 1.7742946683 -2.8564257298 0.9122846604 0 0.8272566111 2.7925494395 -0.6390117922 0 -0.5447491652 2.702655436 1.1745916959 0 -1.3079528817 2.2039352428 -0.9261356822 0 0.6195375617 -2.0449057844 0.9257010821 0 4.0587799472 -0.0311372379 0.6337744302 0 -2.7018361282 0.2995009526 -0.0730902573 0 -1.6490388352 -1.8556516698 0.3972560914 0 -1.5729824536 -0.5123636469 0.0064614282 0 -2.6229337143 1.7533945868 -0.5090583549 0 -3.9301174406 -0.2822320456 0.2609949643 0 -2.8988778312 -2.4064486604 0.699317428 0 -0.4110649407 -2.6687838201 0.4809199911 0 -4.0414528367 -1.6152804646 0.6398796309 0 -0.3898361591 -4.1039843718 0.0416580354 0 3.2542284787 -1.0157543849 0.211957887 0 2.9094935127 -2.0570481329 1.2549250819 0 4.4213363422 0.93047802 -0.2345123217 0 2.7757461478 -1.0951337367 -1.0955793374 0 3.9772954195 0.9286795617 -1.5591616335 0 3.1451154871 -0.0985025672 -1.9923486653 0 -0.3606626081 2.5667288332 -0.0311905265 0 5.3033786005 2.0257043245 0.2948098096 0 1.9036225569 3.2416769312 0.2171743927 0 -0.606729968 -0.10427987 -0.2586738234 0 -3.3053275554 1.918747706 -1.3441185404 0 -2.9642537166 2.3935371927 0.3065290852 0 -2.9884010503 -3.4428557404 1.0011011245 0 -5.0101644142 -2.030350185 0.887420975 0 -0.9955846242 1.9773197533 -1.8604434887 0 -1.3559959971 -4.4198798847 -0.346816342 0 0.3643473829 -4.2318807128 -0.7402241372 0 -0.1051841588 -4.7558887931 0.8722479549 0 2.7526476829 -1.5745831107 2.2235957753 0 3.7291004513 -2.7736785155 1.3550018412 0 2.1270096438 -1.9079889136 -1.393308086 0 4.2747234696 1.7253480177 -2.2300288096 0 2.7862785397 -0.1202397304 -3.0152605553 0 4.7846153698 2.5797388055 1.0834583011 0 6.214200107 1.6080299548 0.7332139833 0 5.5839177349 2.7278320416 -0.4916763889 0 1.6293409112 4.1736566294 0.7130869367 0 2.143334748 2.4772030209 0.9556682744 0 2.7481812257 3.4019825689 -0.4471257843 Gaussian 16 14-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-5.4074,.6898,.1943;1.7743,-2.8564,.9123;.8273,2.7925,-.639;-.5447,2.7027,1.1746;-1.308,2.2039,-.9261;.6195,-2.0449,.9257;4.0588,-.0311,.6338;-2.7018,.2995,-.0731;-1.649,-1.8557,.3973;-1.573,-.5124,.0065;-2.6229,1.7534,-.5091;-3.9301,-.2822,.261;-2.8989,-2.4064,.6993;-.4111,-2.6688,.4809;-4.0415,-1.6153,.6399;-.3898,-4.104,.0417;3.2542,-1.0158,.212;2.9095,-2.057,1.2549;4.4213,.9305,-.2345;2.7757,-1.0951,-1.0956;3.9773,.9287,-1.5592;3.1451,-.0985,-1.9923;-.3607,2.5667,-.0312;5.3034,2.0257,.2948;1.9036,3.2417,.2172;-.6067,-.1043,-.2587;-3.3053,1.9187,-1.3441;-2.9643,2.3935,.3065;-2.9884,-3.4429,1.0011;-5.0102,-2.0303,.8874;-.9956,1.9773,-1.8604;-1.356,-4.4199,-.3468;.3643,-4.2319,-.7402;-.1052,-4.7559,.8722;2.7526,-1.5746,2.2236;3.7291,-2.7737,1.355;2.127,-1.908,-1.3933;4.2747,1.7253,-2.23;2.7863,-.1202,-3.0153;4.7846,2.5797,1.0835;6.2142,1.608,.7332;5.5839,2.7278,-.4917;1.6293,4.1737,.7131;2.1433,2.4772,.9557;2.7482,3.402,-.4471; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyribencarb CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 2331.3781876430 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 -0.0501639070 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.041672 0.000000 6.632295 5.934166 0.000000 5.353343 6.029109 2.275882 0.000000 4.511511 6.203813 2.233389 2.290034 0.000000 6.658677 1.411456 5.088462 4.894573 5.019678 0.000000 9.503796 3.643995 4.476152 5.381318 6.019193 3.996107 0.000000 2.746652 5.564763 4.357758 3.461919 2.509475 4.186329 6.805506 0.000000 4.543795 3.603611 5.367650 4.754142 4.283451 2.336987 5.996998 2.444236 0.000000 4.022874 4.185619 4.135243 3.571854 2.884139 2.828574 5.686989 1.392754 1.401045 0.000000 3.062579 6.527348 3.605627 2.838067 1.451246 5.196079 7.009702 1.519901 3.846439 2.549866 0.000000 1.769680 6.292135 5.735582 4.604881 3.803427 4.924248 8.001531 1.399536 2.774443 2.381981 2.538796 0.000000 4.016799 4.699614 6.534890 5.645419 5.140893 3.544180 7.352238 2.820922 1.398827 2.413629 4.340577 2.401641 0.000000 6.027103 2.235415 5.710854 5.417694 5.150496 1.284210 5.192308 3.790155 1.483497 2.495057 5.042627 4.257667 2.511121 0.000000 2.716221 5.952946 6.690954 5.581884 4.950842 4.689467 8.253685 2.443212 2.416669 2.776867 3.831478 1.390312 1.391028 3.783498 0.000000 6.941180 2.645346 7.036107 6.902020 6.447435 2.457676 6.060435 4.974856 2.601354 3.781642 6.292766 5.214163 3.099909 1.501067 4.459352 0.000000 8.828004 2.463480 4.595380 5.402358 5.698698 2.917221 1.339665 6.106214 4.978131 4.857736 6.536749 7.221862 6.327106 4.029792 7.332770 4.779683 0.000000 8.822779 1.430064 5.607255 5.881583 6.379644 2.313533 2.410602 6.229283 4.642884 4.902785 6.945420 7.135695 5.845336 3.464017 6.992074 4.067867 1.513577 0.000000 9.841065 4.760527 4.067965 5.457856 5.909720 4.965146 1.345390 7.152886 6.709032 6.170228 7.097486 8.453578 8.098929 6.067836 8.880555 6.969179 2.312855 3.664615 0.000000 8.474328 2.852468 4.372545 5.531959 5.252539 3.104332 2.401859 5.744075 4.731349 4.523887 6.132199 6.889827 6.094470 3.888122 7.053834 4.513026 1.394597 2.543234 2.748182 0.000000 9.550123 5.028745 3.774047 5.573983 5.473650 5.127503 2.395174 6.871322 6.575387 5.944188 6.733936 8.204051 7.969038 6.030040 8.695277 6.852895 2.727730 4.239558 1.397094 2.398843 0.000000 8.862786 4.233460 3.944892 5.611693 5.125217 4.322273 2.781338 6.166750 5.637526 5.140717 6.236992 7.427667 7.007249 5.036847 7.802308 5.716376 2.390026 3.799501 2.403649 1.390648 1.391143 0.000000 5.389213 5.904134 1.353364 1.227304 1.352740 4.810780 5.169387 3.259321 4.626114 3.309373 2.451069 4.576348 5.631045 5.260740 5.611395 6.671175 5.095169 5.807523 5.058277 4.937532 4.882190 4.820797 0.000000 10.794271 6.055650 4.636350 5.952552 6.725487 6.237488 2.427863 8.197475 7.963136 7.335481 7.971624 9.517624 9.331914 7.397819 10.035025 8.369580 3.668290 4.829221 1.502565 4.249910 2.529658 3.794924 5.699153 0.000000 7.743653 6.138954 1.446836 2.683601 3.563465 5.486241 3.940758 5.472742 6.215834 5.120938 4.819970 6.815598 7.429522 6.353022 7.688474 7.697370 4.466529 5.492285 3.447397 4.614309 3.578470 4.192862 2.375758 3.611504 0.000000 4.886975 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7.724367 6.513351 5.909698 5.629851 9.290153 3.417480 3.401168 3.859351 4.686763 2.148215 2.152757 4.660961 1.082572 5.134463 8.353792 7.928225 9.948791 8.088716 9.773232 8.861924 6.602640 11.098285 8.720318 4.941003 4.845783 4.908560 2.468931 0.000000 5.034291 6.222969 2.340779 3.152904 1.010871 5.152623 5.983446 2.986805 4.496207 3.165003 2.127122 4.268203 5.421469 5.235449 5.332514 6.400561 5.595914 6.421159 5.751744 4.924218 5.091164 4.633771 2.024030 6.657657 3.784243 2.655171 2.367474 2.957138 6.445003 6.303097 0.000000 6.543379 3.718662 7.541293 7.328254 6.649274 3.341038 7.038638 4.915157 2.686035 3.929449 6.304028 4.910770 2.743863 2.155082 4.006373 1.088194 5.757992 5.132538 7.875056 5.355920 7.649893 6.453068 7.064206 9.290022 8.345217 4.381047 6.706169 7.031074 2.331567 4.537195 6.583702 0.000000 7.642628 2.571111 7.040394 7.251260 6.652133 2.761030 5.760464 5.511803 3.315728 4.259764 6.693340 5.919847 4.006635 2.129725 5.306822 1.093842 4.427362 3.897215 6.585199 3.972443 6.352593 5.136663 6.873824 8.038824 7.690256 4.267549 7.187589 7.488087 3.859494 6.031695 6.454338 1.774738 0.000000 7.630795 2.672453 7.754500 7.477601 7.288346 2.806690 6.302281 5.761357 3.319711 4.572912 7.114622 5.917546 3.654381 2.145392 5.040995 1.093566 5.070527 4.064291 7.351808 5.056998 7.408961 6.360944 7.382560 8.693445 8.271970 4.813315 7.726834 7.720661 3.170741 5.611383 7.320964 1.778637 1.759293 0.000000 8.708183 2.078421 5.565384 5.501637 6.378596 2.540845 2.572108 6.207927 4.773820 4.975447 6.887649 7.083878 5.912289 3.774026 6.976361 4.586276 2.147221 1.093479 3.886148 3.353704 4.698440 4.484087 5.650418 4.815445 5.286107 4.428191 7.850542 7.218316 6.159917 7.890142 6.583664 5.619936 4.642137 4.484869 0.000000 9.839676 2.006019 6.586325 6.948998 7.439901 3.222544 2.854889 7.269169 5.539353 5.919813 8.019816 8.128209 6.670448 4.232729 7.888903 4.523298 2.149965 1.093311 4.089807 3.119575 4.718199 4.324623 6.867870 5.161050 6.388390 5.341260 8.876221 8.520587 6.760020 8.783275 7.431939 5.609311 4.223492 4.343265 1.773625 0.000000 8.126307 2.517876 4.934915 5.915272 5.378210 2.769300 3.370960 5.471173 4.179402 4.194886 6.062144 6.486031 5.466909 3.245514 6.501497 3.635387 2.154898 2.765436 3.829313 1.081774 3.390834 2.160933 5.297828 5.330385 5.400242 3.466135 6.645045 6.878484 5.852900 7.493727 5.006439 4.419963 2.988975 4.269188 3.685726 3.296865 0.000000 10.034636 6.092531 3.944018 5.981128 5.752865 6.126486 3.366488 7.440283 7.403860 6.648677 7.109163 8.806531 8.781422 6.972392 9.410365 7.803832 3.810295 5.321210 2.152998 3.389547 1.083147 2.158457 5.199001 2.742837 3.729635 5.573362 7.634095 7.699571 9.481746 10.489657 5.289256 8.544900 7.280050 8.415114 5.748133 5.778528 4.302780 0.000000 8.837102 4.892488 4.238946 6.051392 5.150627 4.891859 3.865573 6.241150 5.859092 5.318620 6.249091 7.474628 7.165601 5.379718 7.887529 5.941606 3.381695 4.690511 3.392637 2.153069 2.153828 1.084244 5.101736 4.679469 4.746599 4.371674 6.637609 7.100844 7.779323 8.925467 4.476142 6.539567 5.286505 6.705410 5.437082 5.198927 2.502281 2.497649 0.000000 10.403864 6.216367 4.321213 5.331561 6.426436 6.225761 2.746949 7.911008 7.844455 7.151229 7.621728 9.209446 9.167644 7.409800 9.782353 8.516599 4.003644 5.004526 2.142214 4.721064 3.218882 4.395626 5.264646 1.094548 3.080378 6.170241 8.472143 7.789946 9.833525 10.827237 6.514613 9.420587 8.322424 8.818514 4.763108 5.463234 5.773815 3.459649 5.299314 0.000000 11.670304 6.298904 5.683771 6.861225 7.726016 6.684403 2.709722 9.047545 8.598865 8.103360 8.925206 10.329727 9.958181 7.889799 10.750668 8.758918 3.989660 4.962466 2.147075 4.740732 3.274179 4.445248 6.688216 1.093730 4.638553 7.102178 9.748501 9.221881 10.501004 11.800337 7.671012 9.737044 8.396211 8.969582 4.932809 5.075599 5.795654 3.543465 5.365503 1.763690 0.000000 11.199731 6.904221 4.759382 6.351192 6.925396 7.030865 3.347327 8.644404 8.608960 7.871990 8.264517 10.007191 9.986848 8.124606 10.620301 9.090869 4.465086 5.753107 2.155971 4.781798 2.637747 4.023424 5.964565 1.090984 3.782999 6.811701 8.966602 8.591864 10.667259 11.695161 6.762148 9.963592 8.703062 9.499066 5.822334 6.092388 5.852691 2.396004 4.723005 1.772531 1.775266 0.000000 7.869093 7.034398 2.092598 2.665239 3.898018 6.303604 4.856826 5.863979 6.870232 5.719526 5.043129 7.139111 7.987662 7.143959 8.104015 8.546767 5.460895 6.383891 4.383080 5.687325 4.604984 5.279043 2.663884 4.276354 1.090755 4.923929 5.802384 4.943200 8.911664 9.088626 4.282194 9.158848 8.623536 9.097840 6.048613 7.286049 6.455307 4.653407 5.803157 3.554364 5.253930 4.379559 0.000000 7.796706 5.346557 2.091533 2.706391 3.940463 4.772036 3.172431 5.410768 5.785115 4.863077 5.038515 6.707002 7.024221 5.764679 7.422920 7.110865 3.740046 4.608252 2.999697 4.167631 3.476450 4.040870 2.692937 3.259825 1.089613 3.962516 5.940439 5.149354 7.834786 8.455486 4.246550 7.842929 7.145114 7.574986 4.289041 5.499625 4.974723 3.905992 4.788357 2.646357 4.168560 3.741020 1.789131 0.000000 8.618668 6.477972 2.024396 3.736632 4.256406 6.007027 3.830447 6.282355 6.905885 5.848103 5.618768 7.659931 8.181777 6.906252 8.511970 8.150190 4.495206 5.720491 2.992154 4.543711 2.977343 3.846904 3.245853 2.995604 1.086403 4.856420 6.296789 5.849519 9.047516 9.564684 4.247695 8.833791 8.002777 8.742614 5.647918 6.507585 5.429264 2.884472 4.359222 2.676908 4.077347 2.915110 1.787003 1.785746 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:-5.3856,-1.2117,-.0138;1.3943,3.0793,-.5512;1.0499,-2.7819,.3101;-.4132,-2.6059,-1.4242;-1.1134,-2.4439,.7501;.3199,2.1667,-.6229;3.9403,.4776,-.7182;-2.7175,-.5948,.1976;-1.8924,1.694,-.0368;-1.6736,.327,.1783;-2.4834,-2.0763,.4434;-4.0093,-.0993,-.0135;-3.2011,2.1529,-.2192;-.7403,2.6281,-.0642;-4.2616,1.2527,-.2167;-.8294,3.9942,.5515;3.0705,1.3202,-.1453;2.5798,2.4423,-1.0348;4.4326,-.5427,.0074;2.6525,1.1925,1.179;4.0569,-.7458,1.3376;3.1563,.1348,1.9282;-.1825,-2.6007,-.2188;5.3843,-1.4739,-.689;2.1191,-3.0161,-.6362;-.6619,-.0142,.3529;-3.1052,-2.408,1.2763;-2.8046,-2.6424,-.4328;-3.4007,3.2047,-.3843;-5.2756,1.5984,-.3729;-.7771,-2.3035,1.693;-1.8,4.1646,1.0131;-.0522,4.0988,1.314;-.6478,4.7672,-.2005;2.4199,2.0685,-2.0499;3.3239,3.2423,-1.0747;1.9473,1.8958,1.6013;4.4595,-1.5855,1.8908;2.8484,-.0035,2.9586;4.8801,-1.9756,-1.5209;6.2298,-.919,-1.1055;5.7672,-2.236,-.0085;1.9074,-3.903,-1.2349;2.2503,-2.1476,-1.2809;3.0069,-3.1731,-.03; 0.2934241 0.1345097 0.0998662 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= 1.13D-06 NBF= 1163 NBsUse= 1158 1.00D-06 EigRej= 8.93D-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= 1297 1297 1297 1297 1297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.46098334297 -1548.53360772293 -0.072624379964 -1548.53362680196 -0.000019079032 -1548.53397582049 -0.000349018528 -1548.53401191956 -0.000036099073 -1548.53401746902 -0.000005549455 -1548.53401787336 -0.000000404345 -1548.53401791011 -0.000000036749 -1548.53401791514 -0.000000005032 -1548.53401791573 -0.000000000590 -1548.53401791567 0.000000000061 -1548.53401792 11 1.542451425903e+03 -8.294314874541e+03 2.871990058202e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321150389 LenY= 11319425107 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. PT19184.900S 2022-05-14T02:13:11.000 -101.55933 -19.17270 -19.17078 -19.11005 -14.36156 -14.34548 -14.31035 -10.32784 -10.24259 -10.22390 -10.22169 -10.21730 -10.21500 -10.21482 -10.21395 -10.20202 -10.19725 -10.18881 -10.18629 -10.18569 -10.18475 -10.17402 -10.17288 -10.16714 -10.15801 -9.47410 -7.23775 -7.22951 -7.22901 -1.11356 -1.09097 -1.02237 -0.94820 -0.94203 -0.90500 -0.89024 -0.84103 -0.80223 -0.79324 -0.78613 -0.75387 -0.73809 -0.72300 -0.70809 -0.68610 -0.68374 -0.62877 -0.62085 -0.61151 -0.59676 -0.58883 -0.55955 -0.55271 -0.52616 -0.51157 -0.51015 -0.49886 -0.49129 -0.48945 -0.48060 -0.47382 -0.45982 -0.45550 -0.44985 -0.44391 -0.43868 -0.43640 -0.43196 -0.42516 -0.42083 -0.41699 -0.40919 -0.40321 -0.39977 -0.38948 -0.38577 -0.38086 -0.37454 -0.37098 -0.36755 -0.36320 -0.35823 -0.35599 -0.34358 -0.32417 -0.31560 -0.30284 -0.29116 -0.28895 -0.28055 -0.27598 -0.26699 -0.26506 -0.25224 -0.23925 -0.05267 -0.03573 -0.02583 -0.01807 -0.00090 0.00156 0.01007 0.01311 0.01595 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0.36485 0.36789 0.36967 0.37113 0.37718 0.38335 0.38513 0.38702 0.38808 0.39173 0.39537 0.39886 0.40110 0.40499 0.40693 0.41446 0.41738 0.41924 0.42704 0.43082 0.43458 0.44007 0.44168 0.44549 0.45311 0.45361 0.45776 0.45940 0.46255 0.46623 0.46845 0.47343 0.47691 0.48261 0.48816 0.48959 0.49294 0.49408 0.49662 0.49898 0.50634 0.50780 0.51087 0.51577 0.51882 0.52132 0.52813 0.53059 0.53554 0.53886 0.54414 0.54707 0.54923 0.55348 0.56020 0.56206 0.56487 0.56990 0.57399 0.57533 0.58051 0.58476 0.58509 0.58828 0.59131 0.59271 0.59614 0.60077 0.60553 0.60946 0.61061 0.61558 0.61583 0.62237 0.62453 0.62710 0.63200 0.63350 0.63698 0.64335 0.64399 0.64939 0.65082 0.65417 0.65888 0.66152 0.66360 0.66432 0.67114 0.67188 0.67416 0.67844 0.67948 0.68432 0.68553 0.68870 0.69391 0.69813 0.70529 0.70579 0.70790 0.71137 0.71542 0.71947 0.72372 0.72943 0.73300 0.73499 0.73870 0.74099 0.74456 0.74701 0.74947 0.75433 0.75707 0.76098 0.76426 0.77111 0.77148 0.77923 0.78670 0.78894 0.79726 0.79866 0.80509 0.80856 0.81086 0.82072 0.82637 0.82878 0.83416 0.83813 0.84228 0.84700 0.85007 0.85492 0.85796 0.86716 0.87421 0.88037 0.88267 0.88932 0.89802 0.89877 0.90153 0.90560 0.90836 0.91627 0.91833 0.92743 0.92941 0.93075 0.94036 0.94218 0.94698 0.95302 0.95416 0.95723 0.96460 0.96792 0.97440 0.97541 0.98451 0.99233 0.99604 1.00036 1.00766 1.01246 1.01800 1.02228 1.02544 1.03162 1.03730 1.04064 1.04922 1.05358 1.05987 1.06346 1.07146 1.07901 1.07946 1.08578 1.08770 1.09577 1.10421 1.10587 1.10948 1.11384 1.11435 1.12085 1.12172 1.12609 1.13233 1.13647 1.13954 1.14419 1.14908 1.14950 1.15178 1.15789 1.16661 1.16838 1.17065 1.17354 1.18306 1.18805 1.19181 1.19692 1.19834 1.20712 1.21104 1.21186 1.21473 1.21898 1.22190 1.22412 1.22908 1.23291 1.23946 1.24345 1.24413 1.24792 1.25155 1.25703 1.26303 1.26597 1.27495 1.27593 1.27876 1.28056 1.28688 1.29122 1.29773 1.29919 1.30442 1.30875 1.31386 1.31502 1.31579 1.32063 1.32615 1.33112 1.33383 1.33704 1.34196 1.34870 1.35090 1.35753 1.36011 1.36393 1.37017 1.37124 1.37842 1.38570 1.38928 1.39216 1.39362 1.39905 1.40212 1.40688 1.41171 1.41351 1.41985 1.42359 1.42684 1.43354 1.43988 1.44507 1.44702 1.44915 1.45405 1.45990 1.46664 1.47242 1.48095 1.48298 1.48921 1.49598 1.49795 1.50154 1.50404 1.51289 1.51444 1.52170 1.52374 1.52767 1.53371 1.54326 1.54778 1.55297 1.55517 1.55965 1.56397 1.57347 1.57845 1.58197 1.58922 1.59385 1.59706 1.61600 1.61822 1.62312 1.62423 1.63916 1.64432 1.65165 1.65424 1.66300 1.66928 1.67399 1.68184 1.68913 1.69618 1.70025 1.70505 1.70699 1.71499 1.72567 1.73963 1.74253 1.74666 1.75362 1.76692 1.77298 1.78242 1.78843 1.79543 1.79753 1.80349 1.82179 1.82922 1.83768 1.84557 1.85203 1.86485 1.86735 1.87931 1.89085 1.89848 1.90351 1.91440 1.91798 1.92868 1.94341 1.95369 1.95747 1.95890 1.97178 1.97435 1.98229 1.98525 1.99510 2.00385 2.01001 2.01346 2.02072 2.02462 2.02892 2.03317 2.03606 2.05013 2.06412 2.07834 2.08576 2.09248 2.09801 2.10564 2.10716 2.12021 2.12271 2.12791 2.13148 2.13491 2.14756 2.15554 2.16585 2.17186 2.17875 2.18544 2.18830 2.20485 2.20611 2.21824 2.22779 2.23621 2.24105 2.25487 2.25577 2.25737 2.26513 2.27094 2.28945 2.29326 2.29880 2.31087 2.31928 2.32649 2.34361 2.35273 2.36137 2.36296 2.38396 2.38919 2.40096 2.40853 2.41878 2.42893 2.43887 2.45728 2.46773 2.47781 2.49521 2.50712 2.51166 2.51904 2.52747 2.54290 2.54907 2.56573 2.58994 2.59160 2.60512 2.61524 2.62690 2.62865 2.63599 2.64457 2.67238 2.68117 2.70228 2.70262 2.71287 2.72607 2.75536 2.76194 2.76287 2.77494 2.78649 2.79144 2.79772 2.80693 2.80839 2.81468 2.82378 2.82742 2.83213 2.83334 2.84298 2.84668 2.85415 2.85808 2.86571 2.87560 2.88291 2.88749 2.89255 2.89506 2.90002 2.91170 2.91557 2.91921 2.92844 2.93832 2.94208 2.94496 2.95334 2.95703 2.96064 2.96536 2.97204 2.97623 2.98138 2.98902 2.99156 2.99898 3.00171 3.01173 3.02166 3.03125 3.03725 3.04518 3.05329 3.05557 3.06014 3.06926 3.07013 3.07572 3.08888 3.09862 3.10739 3.11660 3.12287 3.12359 3.13278 3.13886 3.15585 3.16576 3.17142 3.17312 3.18245 3.18842 3.19218 3.19814 3.21071 3.21830 3.22736 3.23407 3.24419 3.24695 3.25078 3.25528 3.26246 3.26839 3.27883 3.28417 3.28681 3.29162 3.29976 3.30364 3.31043 3.32001 3.32140 3.32771 3.33894 3.34294 3.35693 3.36879 3.37395 3.38054 3.38795 3.39870 3.40205 3.40743 3.41301 3.42065 3.42319 3.43011 3.44380 3.45072 3.45440 3.46110 3.46822 3.47455 3.48169 3.49403 3.49757 3.50497 3.50801 3.51819 3.52167 3.53429 3.53731 3.55028 3.55296 3.56691 3.57129 3.57593 3.59001 3.59505 3.60828 3.61079 3.61936 3.62226 3.62565 3.63839 3.64332 3.65348 3.65803 3.65966 3.67293 3.67872 3.68961 3.70131 3.70256 3.72039 3.72372 3.73788 3.74312 3.76185 3.76854 3.77456 3.78690 3.79054 3.79526 3.79943 3.82756 3.83416 3.84567 3.85525 3.87033 3.87474 3.89252 3.91048 3.91782 3.93186 3.93770 3.95162 3.96307 3.96779 3.97840 3.98255 4.00532 4.01096 4.02279 4.02853 4.03677 4.04613 4.06112 4.08377 4.09235 4.10476 4.11978 4.14581 4.15346 4.15789 4.15919 4.16777 4.17603 4.18975 4.19254 4.19922 4.20989 4.21928 4.22548 4.24035 4.24620 4.25052 4.27108 4.27908 4.28458 4.29446 4.29902 4.30843 4.31367 4.31871 4.32511 4.32575 4.33100 4.33862 4.34311 4.35667 4.36710 4.37224 4.37388 4.37800 4.38710 4.39290 4.39545 4.40830 4.41173 4.41491 4.42174 4.42431 4.43509 4.44455 4.45105 4.45486 4.45644 4.45957 4.47106 4.47820 4.49225 4.49655 4.50300 4.50983 4.52037 4.53139 4.53525 4.54381 4.55152 4.55295 4.57036 4.57574 4.58318 4.59759 4.60238 4.61325 4.63083 4.64245 4.65012 4.65864 4.66505 4.69478 4.70064 4.70599 4.71559 4.72830 4.73718 4.76262 4.76682 4.77577 4.77858 4.79752 4.81396 4.81754 4.82491 4.84574 4.87185 4.89212 4.91068 4.95285 4.97504 4.99423 5.01335 5.02645 5.02997 5.06033 5.09823 5.11655 5.12394 5.15121 5.17336 5.18465 5.20159 5.20600 5.21173 5.24836 5.25117 5.26079 5.26764 5.29415 5.29757 5.34099 5.37438 5.37896 5.40404 5.41020 5.44293 5.45161 5.46984 5.48077 5.49031 5.52489 5.56462 5.59128 5.60505 5.61786 5.66845 5.66965 5.68179 5.71836 5.72873 5.75535 5.77885 5.78492 5.80948 5.81914 5.82149 5.82917 5.83295 5.83658 5.86129 5.87294 5.88015 5.89050 5.89501 5.91843 5.93466 5.94193 5.95938 6.00026 6.00772 6.02120 6.04352 6.08328 6.12991 6.15799 6.17339 6.19033 6.29749 6.31745 6.32538 6.41573 6.53005 6.56015 6.73726 6.84353 6.93659 7.01936 7.09503 7.10709 7.12035 7.15217 7.15920 7.16769 7.17602 7.18254 7.19606 7.20695 7.22391 7.25135 7.26894 7.29090 7.30754 7.30826 7.32111 7.32739 7.34139 7.34954 7.35420 7.36581 7.37094 7.38170 7.40459 7.41518 7.41722 7.42196 7.43191 7.43910 7.45176 7.45704 7.47737 7.48423 7.50092 7.51315 7.51690 7.57630 7.58288 7.59129 7.60711 7.61264 7.61908 7.64132 7.65750 7.67704 7.69674 7.73142 7.78513 7.79412 7.80582 7.84680 7.86635 7.87477 7.88018 7.89376 7.92600 7.93388 7.95346 7.96042 7.97207 7.97764 8.01070 8.01621 8.05164 8.07501 8.07696 8.09094 8.13249 8.15431 8.17662 8.20644 8.21661 8.23585 8.23664 8.27115 8.27351 8.31988 8.34822 8.35502 8.37782 8.39923 8.46153 8.49205 8.50220 8.57687 8.66343 8.66984 8.77685 8.84499 9.36840 10.06041 10.33905 10.39225 10.41110 10.49541 10.52020 10.64858 10.65669 10.73640 10.81768 11.08200 11.18791 11.20439 11.24715 11.35929 11.52962 14.39177 14.43086 14.44936 14.45174 14.47455 14.49712 14.54541 14.55110 14.67599 14.78864 14.88326 14.98331 15.09049 15.16566 15.19676 24.05084 24.18607 24.31914 24.42082 24.43539 24.46235 24.47438 24.93863 24.94985 24.96302 25.10455 25.18884 25.20777 25.35441 25.40545 25.41015 25.70644 25.77258 26.10507 27.02140 28.34229 36.16606 36.27018 36.32210 50.22192 50.26331 50.47170 216.07560 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 -0.357311 -0.499390 -0.573112 -0.812615 -0.904136 -0.530109 -1.104107 0.331464 0.388414 -0.497974 -0.035375 0.309388 -0.352654 0.357029 -0.368924 -0.212097 0.207440 0.343499 0.652327 0.181108 -0.412882 -0.400244 1.095595 -0.288771 -0.096453 0.231900 0.192286 0.201745 0.168051 0.163038 0.277477 0.166589 0.180487 0.182343 0.162656 0.166738 0.159758 0.145601 0.159963 0.179814 0.162683 0.141572 0.163786 0.192359 0.181048 -0.00000 0.8283 1.4871 7.0053 7.2091 -146.1481 -140.4116 -155.3303 -20.1183 1.2945 -7.0990 1.1485 6.8851 -8.0336 -20.1183 1.2945 -7.0990 43.1935 21.4084 31.2912 -3.7878 -19.3756 15.5672 9.2718 -2.0092 19.7813 11.9599 -9268.0063 -3870.2334 -718.0360 -361.3187 77.0411 -120.2665 -23.5225 15.7775 -50.7999 -1974.8322 -1700.7936 -809.1567 -52.9035 -44.8497 3.1378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-05-14T00:00:00.000 0 Single Point pyribencarb CONF43water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.5340179 RMSD=5.464e-09 Dipole=0.2764353,-0.8955118,-2.6769696 Quadrupole=-2.0515938,6.2896617,-4.2380679,13.8574063,-2.359608,-7.4398798 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.4074356748 0.6898009621 0.1942963499 0 1.7742946683 -2.8564257298 0.9122846604 0 0.8272566111 2.7925494395 -0.6390117922 0 -0.5447491652 2.702655436 1.1745916959 0 -1.3079528817 2.2039352428 -0.9261356822 0 0.6195375617 -2.0449057844 0.9257010821 0 4.0587799472 -0.0311372379 0.6337744302 0 -2.7018361282 0.2995009526 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