Gaussian 16 GINC-FUENTE ALCAMI Optimization dimethachlor CONF133 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 68 68 490 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C13H18ClNO2)] C1[X(C13H18ClNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 237.5975999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0956,3.6747,.7365;3.6634,-1.3254,-.8921;1.3374,2.1398,.4763;.4769,.061,.2862;-.6594,-.7887,.1376;1.7893,-.57,.3238;-1.2422,-.9765,-1.1177;-1.1408,-1.4478,1.2784;2.4019,-.7217,-1.058;.3697,1.4022,.3991;-2.3111,-1.8676,-1.218;-2.2044,-2.3281,1.1353;-.7958,-.2499,-2.3527;-.5388,-1.1952,2.6274;-2.7827,-2.5433,-.1083;-1.0582,1.9258,.4289;4.2993,-1.5923,-2.1204;1.6769,-1.5542,.7794;2.4494,.0104,.9681;2.496,.2575,-1.5461;1.7557,-1.3429,-1.692;-2.7731,-2.0281,-2.1848;-2.587,-2.845,2.0066;-.501,-.9552,-3.1307;-1.6164,.3438,-2.7589;.0415,.423,-2.1865;-.4871,-.13,2.8552;-1.1305,-1.6717,3.4064;.4763,-1.5868,2.7043;-3.61,-3.2339,-.2071;-1.56,1.7477,-.5218;-1.6375,1.4345,1.2098;3.7243,-2.2941,-2.735;5.2704,-2.0381,-1.9068;4.4595,-.6806,-2.7063; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485811/Gau-1611151.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485811/" chk=opt-b3lyp-pople.chk #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 dimethachlor CONF133 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 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 2 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 -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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 16 9 17 10 5 6 10 7 8 9 18 19 11 13 12 14 20 21 16 15 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7761 1.4083 1.4086 1.2192 1.4266 1.4568 1.3503 1.3966 1.4026 1.5191 1.0905 1.0898 1.3953 1.5009 1.3881 1.4987 1.0982 1.0979 1.5211 1.3821 1.0834 1.3883 1.0829 1.0907 1.0912 1.087 1.0905 1.0882 1.0907 1.0822 1.0897 1.0894 1.0958 1.0897 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 4 4 7 4 4 4 9 9 18 5 5 11 5 5 12 2 2 2 6 6 20 3 3 4 7 7 15 8 8 15 7 7 7 24 24 25 8 8 8 27 27 28 11 11 12 1 1 1 10 10 31 2 2 2 33 33 34 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 6 10 10 7 8 8 9 18 19 18 19 19 11 13 13 12 14 14 6 20 21 20 21 21 4 16 16 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 10 31 32 31 32 32 33 34 35 34 35 35 112.5095 117.5366 122.4901 119.9719 120.3977 117.9379 121.6431 112.5282 107.9904 109.2848 109.3593 110.291 107.2206 118.0447 123.3972 118.5461 118.4988 120.9996 120.4947 107.2705 110.9671 110.6557 110.4743 110.1479 107.3512 122.9058 122.3826 114.7111 121.0542 119.0422 119.9035 120.6479 119.3709 119.9801 110.7484 110.2482 113.763 106.8244 107.5298 107.4257 111.8181 110.6201 112.1368 107.6945 106.9709 107.3615 120.0921 119.97 119.9354 111.2296 107.5979 107.9826 111.0371 110.9765 107.8629 111.9315 107.9914 112.0055 108.396 108.0455 108.3564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 18 18 18 19 19 19 5 5 13 13 5 5 5 11 11 11 5 5 14 14 5 5 5 12 12 12 3 3 3 4 4 4 7 7 22 22 8 8 23 23 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 17 17 17 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 6 20 21 33 34 35 7 8 7 8 9 18 19 9 18 19 3 16 3 16 11 13 11 13 12 14 12 14 2 20 21 2 20 21 2 20 21 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 31 32 1 31 32 12 30 12 30 11 30 11 30 176.4414 -62.8004 56.2632 -61.8295 178.9317 59.6975 -98.0375 80.3093 82.4011 -99.2521 89.2884 -31.5102 -147.8311 -91.1387 148.0627 31.7418 -177.1822 3.0662 3.2668 -176.4848 176.9721 -4.3099 -1.3122 177.4057 -176.8749 4.0747 1.4501 -177.6003 179.3885 58.319 -60.1105 -60.6014 178.3291 59.8996 57.0741 -63.9954 177.5751 0.1418 -179.7944 -178.6397 1.4241 122.5712 -119.4175 1.3246 -58.7169 59.2944 -179.9635 -0.4128 179.9681 178.6426 -0.9766 51.3745 171.4036 -68.7769 -127.657 -7.6279 112.1916 -5.254 114.5422 -125.4957 174.4991 -65.7047 54.2574 0.8637 -179.7179 -179.2006 0.2177 -0.7228 179.8587 178.8941 -0.5245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 507 A 490 A 773 507 1378.4807660535 35 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= 490 RedAO= T EigKep= 1.44D-06 NBF= 490 NBsUse= 488 1.00D-06 EigRej= 3.80D-07 NBFU= 488 Berny optimization. local minimum Step number 21 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00185 0.00404 0.00550 0.00992 0.01298 0.01486 0.01577 0.01624 0.01688 0.02091 0.02185 0.02227 0.02236 0.02262 0.02285 0.02462 0.02882 0.04021 0.04766 0.05363 0.05731 0.05861 0.06888 0.07098 0.07158 0.07188 0.07278 0.07418 0.09344 0.10185 0.10341 0.10596 0.11249 0.12724 0.13662 0.15075 0.15565 0.15867 0.15945 0.15998 0.15998 0.16002 0.16002 0.16017 0.16033 0.16085 0.16156 0.16261 0.17033 0.21997 0.22111 0.23397 0.23483 0.23851 0.24339 0.24907 0.25028 0.25297 0.25837 0.26745 0.27113 0.28463 0.30425 0.31393 0.32619 0.32724 0.33817 0.33942 0.34138 0.34171 0.34655 0.34678 0.34746 0.34773 0.34826 0.34848 0.34888 0.34935 0.35038 0.35048 0.35134 0.35594 0.35663 0.35743 0.37118 0.39438 0.41134 0.42937 0.43416 0.44333 0.44466 0.47188 0.47422 0.48443 0.49500 0.52762 0.60069 0.93196 -3.13082410e-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 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 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 3.41539 2.69573 2.69745 2.33095 2.72975 2.78070 2.55973 2.65128 2.66099 2.88068 2.05974 2.06134 2.64832 2.85016 2.63708 2.84652 2.07328 2.07092 2.89061 2.62667 2.05001 2.63552 2.04939 2.06828 2.06421 2.05931 2.06790 2.06161 2.06732 2.04929 2.05657 2.05625 2.07321 2.06099 2.07331 1.95990 2.06346 2.13941 2.07858 2.09859 2.05384 2.13063 1.95782 1.88188 1.89950 1.91914 1.91242 1.89169 2.05551 2.14479 2.08289 2.06438 2.10539 2.11331 1.87010 1.92396 1.91934 1.92622 1.93163 1.89285 2.14016 2.14466 1.99836 2.11304 2.07553 2.09461 2.10493 2.08179 2.09644 1.92839 1.92353 1.96560 1.87387 1.87720 1.89223 1.93908 1.93255 1.94520 1.89084 1.86631 1.88735 2.09780 2.09283 2.09252 1.96099 1.86574 1.86771 1.92910 1.93232 1.90539 1.93775 1.87232 1.93668 1.90764 1.90172 1.90727 3.11969 -1.06693 1.01923 -1.06528 3.13462 1.05239 -1.67835 1.44666 1.52706 -1.63112 1.70528 -0.41031 -2.45879 -1.49785 2.66974 0.62127 3.13059 -0.00869 0.05335 -3.08593 3.11752 -0.02305 -0.00674 3.13588 -3.11372 0.04312 0.01096 -3.11539 3.04323 0.94810 -1.14735 -1.14594 3.04213 0.94667 0.93153 -1.16359 3.02414 -0.00368 3.13522 3.13692 -0.00736 1.74897 -2.46610 -0.35067 -1.39158 0.67654 2.79197 -0.00483 -3.13913 3.12145 -0.01286 0.97086 3.07287 -1.10862 -2.15506 -0.05305 2.04865 -0.06822 2.01425 -2.15539 3.07106 -1.12966 0.98388 0.00965 -3.14065 -3.12922 0.00367 -0.00524 -3.13813 3.12901 -0.00388 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 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 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0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00007 0.00003 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00006 -0.00000 -0.00000 -0.00006 0.00013 -0.00002 -0.00004 -0.00003 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00005 -0.00003 -0.00003 0.00013 -0.00010 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00007 0.00006 -0.00022 -0.00022 -0.00023 0.00003 -0.00004 0.00016 0.00010 -0.00017 -0.00014 -0.00015 -0.00031 -0.00027 -0.00028 -0.00029 -0.00028 -0.00015 -0.00014 -0.00004 -0.00008 0.00003 -0.00002 -0.00004 -0.00025 -0.00010 -0.00032 -0.00017 -0.00024 -0.00021 -0.00022 -0.00030 -0.00026 -0.00020 -0.00027 -0.00024 0.00006 0.00001 0.00010 0.00005 0.00043 0.00043 0.00038 0.00038 0.00038 0.00033 0.00009 0.00003 0.00031 0.00025 -0.00039 -0.00036 -0.00046 -0.00061 -0.00058 -0.00068 0.00027 0.00036 0.00035 0.00025 0.00034 0.00033 -0.00007 -0.00005 -0.00002 0.00000 -0.00001 -0.00003 0.00005 0.00003 -0.00003 -0.00001 -0.00000 -0.00000 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0.00005 0.00015 0.00019 0.00024 0.00022 0.00020 0.00024 0.00022 0.00023 0.00027 0.00025 -0.00003 0.00003 -0.00010 -0.00005 -0.00007 -0.00008 -0.00005 0.00000 -0.00000 0.00002 -0.00007 0.00002 -0.00017 -0.00008 -0.00021 -0.00018 -0.00014 -0.00011 -0.00008 -0.00004 0.00028 0.00025 0.00024 0.00029 0.00026 0.00025 0.00002 0.00001 -0.00004 -0.00005 0.00004 0.00004 -0.00005 -0.00005 0.00000 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00003 -0.00000 -0.00005 -0.00003 0.00001 0.00004 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00000 0.00003 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00004 -0.00000 -0.00001 -0.00003 0.00008 0.00000 -0.00007 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00001 0.00000 0.00006 -0.00009 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00007 0.00009 0.00008 -0.00022 -0.00022 -0.00022 -0.00006 -0.00004 0.00019 0.00021 -0.00008 -0.00007 -0.00008 -0.00032 -0.00031 -0.00031 -0.00031 -0.00030 -0.00006 -0.00006 0.00005 0.00008 0.00002 0.00006 -0.00007 -0.00019 -0.00005 -0.00017 0.00003 -0.00001 0.00001 -0.00002 -0.00006 -0.00004 0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00000 0.00001 0.00035 0.00035 0.00032 0.00038 0.00038 0.00036 0.00002 0.00005 0.00014 0.00017 -0.00060 -0.00054 -0.00060 -0.00072 -0.00066 -0.00072 0.00055 0.00060 0.00059 0.00055 0.00060 0.00058 -0.00005 -0.00004 -0.00006 -0.00005 0.00003 0.00001 -0.00000 -0.00002 3.41539 2.69570 2.69744 2.33093 2.72975 2.78069 2.55974 2.65127 2.66098 2.88068 2.05974 2.06134 2.64832 2.85016 2.63708 2.84650 2.07329 2.07093 2.89063 2.62666 2.05001 2.63553 2.04939 2.06828 2.06421 2.05931 2.06788 2.06162 2.06734 2.04929 2.05655 2.05625 2.07322 2.06099 2.07331 1.95989 2.06347 2.13938 2.07859 2.09863 2.05381 2.13063 1.95777 1.88185 1.89951 1.91918 1.91245 1.89170 2.05552 2.14481 2.08286 2.06439 2.10539 2.11331 1.87012 1.92398 1.91932 1.92621 1.93161 1.89284 2.14017 2.14469 1.99832 2.11304 2.07553 2.09461 2.10493 2.08179 2.09644 1.92840 1.92351 1.96564 1.87387 1.87719 1.89220 1.93916 1.93256 1.94513 1.89084 1.86631 1.88734 2.09780 2.09283 2.09252 1.96102 1.86573 1.86771 1.92916 1.93223 1.90539 1.93775 1.87233 1.93668 1.90763 1.90171 1.90727 3.11976 -1.06685 1.01931 -1.06550 3.13440 1.05217 -1.67840 1.44662 1.52725 -1.63091 1.70520 -0.41038 -2.45886 -1.49817 2.66943 0.62096 3.13029 -0.00899 0.05329 -3.08599 3.11756 -0.02297 -0.00671 3.13594 -3.11379 0.04293 0.01091 -3.11556 3.04325 0.94810 -1.14734 -1.14596 3.04207 0.94664 0.93156 -1.16359 3.02416 -0.00366 3.13525 3.13692 -0.00736 1.74932 -2.46575 -0.35034 -1.39120 0.67691 2.79232 -0.00481 -3.13909 3.12159 -0.01269 0.97026 3.07233 -1.10922 -2.15578 -0.05371 2.04792 -0.06767 2.01485 -2.15481 3.07160 -1.12906 0.98446 0.00960 -3.14068 -3.12928 0.00362 -0.00521 -3.13812 3.12901 -0.00390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001728 0.000287 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.541472e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 16 9 17 10 5 6 10 7 8 9 18 19 11 13 12 14 20 21 16 15 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 1.8073 1.4265 1.4274 1.2335 1.4445 1.4715 1.3546 1.403 1.4081 1.5244 1.09 1.0908 1.4014 1.5082 1.3955 1.5063 1.0971 1.0959 1.5296 1.39 1.0848 1.3947 1.0845 1.0945 1.0923 1.0897 1.0943 1.091 1.094 1.0844 1.0883 1.0881 1.0971 1.0906 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 6 4 4 7 4 4 4 9 9 18 5 5 11 5 5 12 2 2 2 6 6 20 3 3 4 7 7 15 8 8 15 7 7 7 24 24 25 8 8 8 27 27 28 11 11 12 1 1 1 10 10 31 2 2 2 33 33 34 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 6 10 10 7 8 8 9 18 19 18 19 19 11 13 13 12 14 14 6 20 21 20 21 21 4 16 16 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 10 31 32 31 32 32 33 34 35 34 35 35 112.2939 118.2276 122.5793 119.0939 120.2404 117.6764 122.076 112.1749 107.8239 108.8333 109.9587 109.5737 108.3856 117.7721 122.8872 119.3406 118.2804 120.63 121.0837 107.1486 110.2349 109.9699 110.3642 110.674 108.4521 122.6224 122.8798 114.4976 121.0685 118.9191 120.0122 120.6037 119.2778 120.1172 110.4886 110.2102 112.6205 107.3651 107.5557 108.4169 111.101 110.7271 111.4519 108.3373 106.9318 108.1374 120.1953 119.9101 119.8927 112.3565 106.8988 107.0121 110.5292 110.7137 109.1709 111.0248 107.2762 110.9633 109.2995 108.9604 109.2786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 18 18 18 19 19 19 5 5 13 13 5 5 5 11 11 11 5 5 14 14 5 5 5 12 12 12 3 3 3 4 4 4 7 7 22 22 8 8 23 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 9 9 9 17 17 17 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 6 20 21 33 34 35 7 8 7 8 9 18 19 9 18 19 3 16 3 16 11 13 11 13 12 14 12 14 2 20 21 2 20 21 2 20 21 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 31 32 1 31 32 12 30 12 30 11 30 11 178.745 -61.1308 58.3978 -61.0362 179.6004 60.2975 -96.1622 82.8874 87.4942 -93.4562 97.7051 -23.5091 -140.8781 -85.8207 152.9651 35.5961 179.3697 -0.4977 3.0565 -176.811 178.6206 -1.3206 -0.386 179.6727 -178.4032 2.4703 0.6278 -178.4987 174.364 54.3224 -65.7382 -65.6573 174.3011 54.2404 53.373 -66.6686 173.2707 -0.2109 179.6348 179.7325 -0.4219 100.2086 -141.297 -20.0917 -79.7317 38.7627 159.968 -0.2767 -179.8592 178.8457 -0.7368 55.6261 176.0625 -63.5195 -123.4757 -3.0393 117.3788 -3.9085 115.4079 -123.495 175.9586 -64.725 56.3721 0.5528 -179.9458 -179.2912 0.2102 -0.3001 -179.8016 179.2789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0396428151 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0956,3.6747,.7365;3.6634,-1.3254,-.8921;1.3374,2.1398,.4763;.4769,.061,.2862;-.6594,-.7887,.1376;1.7893,-.57,.3238;-1.2421,-.9765,-1.1177;-1.1408,-1.4478,1.2784;2.4019,-.7217,-1.058;.3697,1.4022,.3991;-2.3111,-1.8676,-1.218;-2.2044,-2.3281,1.1353;-.7958,-.2499,-2.3527;-.5388,-1.1952,2.6274;-2.7827,-2.5432,-.1083;-1.0582,1.9258,.4289;4.2993,-1.5923,-2.1204;1.6769,-1.5543,.7794;2.4494,.0104,.9681;2.496,.2575,-1.5461;1.7557,-1.3428,-1.692;-2.7731,-2.0281,-2.1848;-2.587,-2.845,2.0066;-.5011,-.9552,-3.1307;-1.6164,.3438,-2.7589;.0415,.423,-2.1865;-.4871,-.13,2.8552;-1.1305,-1.6717,3.4064;.4763,-1.5868,2.7043;-3.61,-3.2339,-.2071;-1.56,1.7477,-.5218;-1.6375,1.4345,1.2098;3.7242,-2.2941,-2.735;5.2704,-2.0381,-1.9068;4.4595,-.6806,-2.7063; 0.000000 7.092412 0.000000 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2.817355 3.412739 4.862636 1.089739 5.116548 4.585621 3.146969 4.941328 3.958674 4.146697 2.758888 2.691843 3.719290 5.929923 1.762086 1.769989 0.000000 4.301204 5.831469 3.688361 2.781815 2.822405 3.516096 4.155502 2.157148 4.982939 2.958775 4.801233 3.268766 5.251745 1.094285 4.456097 3.134969 7.188733 3.517101 3.491661 5.315176 5.382109 5.863100 3.519295 5.907332 5.972493 5.085783 0.000000 5.928838 6.583768 5.332145 3.924779 3.433279 4.419467 4.607527 2.149970 5.872087 4.507375 4.810264 2.619390 5.970347 1.090958 4.010790 4.625705 7.946748 3.970777 4.565225 6.451851 6.074726 5.874622 2.359769 6.490094 6.667462 6.096046 1.771673 0.000000 5.720905 4.906765 4.263195 2.856516 2.879091 2.877936 4.210294 2.161271 4.358572 3.638419 4.827143 3.238007 5.328338 1.093980 4.445320 4.332390 6.302133 2.393101 2.925549 5.012919 4.718404 5.894607 3.457910 5.678864 6.228086 5.293387 1.758276 1.769191 0.000000 7.397467 7.850315 7.366931 5.301332 3.857380 6.115356 3.409500 3.403522 6.798445 6.154403 2.147384 2.151413 4.659041 4.677176 1.084435 5.775595 8.736149 5.669407 6.983855 7.348506 6.222812 2.473328 2.479285 5.021865 4.738317 5.525172 5.357148 4.686623 5.333175 0.000000 2.365244 6.060471 3.111098 2.756964 2.785307 4.163271 2.878556 3.670029 4.679765 2.166046 3.811778 4.432283 2.973245 4.380115 4.494910 1.088292 6.914736 4.800548 4.624379 4.369876 4.731015 4.374011 5.312659 4.023184 3.147581 2.536442 3.935860 5.212090 4.967023 5.407956 0.000000 2.366697 6.350805 3.154428 2.701328 2.664618 4.093285 3.427014 2.870447 5.119969 2.168231 4.175290 3.744865 4.150285 3.100311 4.316021 1.088118 7.468805 4.537337 4.330107 5.045663 5.353955 5.017321 4.371441 5.114368 4.536146 3.854003 2.437898 3.791275 3.861746 5.226644 1.773732 0.000000 8.359987 2.089226 5.818524 5.070501 5.669175 4.034163 5.621824 6.683828 2.657385 5.845197 6.614157 7.517395 4.999168 7.195358 7.486116 7.111145 1.097097 4.201467 4.527903 3.045922 2.431100 6.907868 8.391205 4.216389 5.860447 4.800034 7.516285 8.136351 6.590478 8.340818 7.012727 7.689328 0.000000 8.861410 2.037570 6.034853 5.707068 6.567956 4.412488 6.843697 7.433084 3.291080 6.346878 7.927527 8.427352 6.383917 7.601883 8.647871 7.784661 1.090629 4.597520 4.492663 3.622415 3.606740 8.374337 9.201254 5.756847 7.325310 6.013679 7.842665 8.520729 6.817250 9.557558 7.909951 8.346367 1.784380 0.000000 7.677456 2.088515 5.034195 5.028827 6.000011 4.043911 6.133060 7.103358 2.650765 5.414189 7.345905 8.154635 5.383673 7.422137 8.260686 6.754807 1.097149 4.594736 4.206101 2.451652 2.999380 7.722667 9.051333 4.868020 6.224456 4.823240 7.490440 8.447168 6.829618 9.220893 6.773404 7.488191 1.785929 1.784192 0.000000 C13H18ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0465,-3.412,-.4635;-3.9136,.2171,.5955;-.6045,-2.4655,.4429;-.2502,-.2233,.3745;.619,.8953,.0915;-1.5722,.053,.9586;.664,1.4465,-1.1979;1.3883,1.4106,1.1524;-2.6735,.0753,-.0951;.133,-1.5094,.1908;1.5032,2.5491,-1.4077;2.2068,2.5125,.9012;-.1463,.905,-2.3489;1.3401,.7724,2.516;2.2617,3.0808,-.3713;1.5538,-1.6768,-.3508;-5.0262,.2795,-.2966;-1.5194,1.0182,1.4621;-1.7948,-.712,1.7037;-2.6663,-.8562,-.6747;-2.5315,.9145,-.7855;1.557,2.9864,-2.399;2.8079,2.9211,1.706;-1.0389,1.5174,-2.5106;.4402,.9339,-3.2699;-.4767,-.1202,-2.1831;1.5877,-.2922,2.4616;2.0463,1.2548,3.1932;.3415,.8452,2.9567;2.9042,3.935,-.5545;1.6317,-1.2601,-1.3531;2.2738,-1.1829,.2985;-4.9449,1.1438,-.9674;-5.925,.3797,.313;-5.0975,-.6343,-.8996; 0.3999462 0.3371907 0.2356027 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= 505 503 505 505 505 MxSgAt= 35 MxSgA2= 35. 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= 490 RedAO= T EigKep= 1.48D-06 NBF= 490 NBsUse= 488 1.00D-06 EigRej= 3.89D-07 NBFU= 488 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= 505 505 505 505 505 MxSgAt= 35 MxSgA2= 35. 1 -2.10620887e-01 3.05865989e+00 -9.49722541e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 8 7 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 -0.003279662 0.011939163 0.002139916 0.004416231 -0.002266981 0.008452191 0.017176677 0.010962038 0.001460150 0.001123348 0.003231030 0.000474633 -0.004139873 -0.003851530 -0.000577764 0.005333722 -0.003289664 0.003967258 0.000368210 0.000749376 -0.002888707 0.000598220 -0.000044587 0.003122459 -0.010296746 0.005044109 -0.002885319 -0.009894706 -0.008036407 -0.001538932 -0.002314419 -0.000904805 -0.004187562 -0.002230982 -0.002580692 0.003495211 0.002387414 0.002363806 -0.003513541 0.000516528 0.000220880 0.004212695 -0.003816320 -0.003167301 -0.000321888 -0.005215785 -0.007733205 -0.001519597 0.008012760 -0.003444225 -0.010881873 -0.000099269 -0.000687536 -0.000810235 0.000403473 0.001449738 -0.000643905 0.001120862 0.000559209 0.000392842 0.000594103 -0.001138542 0.000193457 -0.000258883 0.000154253 -0.001156582 -0.000318544 -0.000410907 0.001115274 0.000417945 -0.001769522 -0.001073101 -0.001987107 0.000888791 -0.000380304 0.000975627 0.000543356 0.001381182 0.000396338 0.002602456 -0.000864706 -0.001434042 -0.001255653 0.001213428 0.002429132 -0.000503094 -0.000703551 -0.001251539 -0.001038991 -0.000122362 0.001205126 0.000365112 -0.000163542 0.000954533 0.000058745 0.000668707 -0.002168767 -0.001032069 0.000275240 0.000797537 -0.000433724 0.001347811 -0.000521139 0.002457374 0.000321015 0.017176677 0.003847979 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1171.90037079037 -1171.90037191122 -0.000001120847 -1171.90037192036 -0.000000009139 -1171.90037192278 -0.000000002418 -1171.90037192356 -0.000000000785 -1171.90037192366 -0.000000000104 -1171.90037192367 -0.000000000010 -1171.90037192369 -0.000000000016 -1171.90037192 8 1.167649074513e+03 -5.486605843439e+03 1.779025383680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324096877 LenY= 11323839321 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) PT41287.300S 2024-09-17T12:24:57.000 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 Cl O O N 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 0.293096 -0.296251 -0.411108 0.342083 -0.383228 -0.353268 0.193246 0.158246 -0.117153 0.278140 -0.205512 -0.328886 -0.658971 -0.521581 -0.200493 -0.810571 -0.262302 0.202384 0.200966 0.178971 0.173291 0.157865 0.154233 0.191442 0.190553 0.171280 0.171331 0.165869 0.185609 0.161999 0.265629 0.255607 0.148576 0.161039 0.147872 -0.00000 -101.54798 -19.13409 -19.10910 -14.35921 -10.29441 -10.23774 -10.21573 -10.21432 -10.20599 -10.20595 -10.19199 -10.19070 -10.17676 -10.17235 -10.17225 -10.16194 -10.16165 -9.46230 -7.22690 -7.21702 -7.21701 -1.05981 -1.03898 -0.95983 -0.86206 -0.86015 -0.78962 -0.77650 -0.75865 -0.71772 -0.69920 -0.68262 -0.66795 -0.62484 -0.61843 -0.58403 -0.55309 -0.52820 -0.50798 -0.49915 -0.48407 -0.47596 -0.47260 -0.46943 -0.45394 -0.43636 -0.42804 -0.42614 -0.41534 -0.41146 -0.41089 -0.40875 -0.40256 -0.40147 -0.37454 -0.37363 -0.36206 -0.35270 -0.34992 -0.34707 -0.33380 -0.31158 -0.30875 -0.28969 -0.27040 -0.26736 -0.25438 -0.24815 -0.02489 -0.01697 -0.00213 0.00351 0.00445 0.01700 0.01965 0.02047 0.03413 0.03567 0.03829 0.04389 0.04877 0.05524 0.06146 0.06573 0.06853 0.07073 0.07086 0.07772 0.07960 0.08611 0.08910 0.09498 0.09964 0.10037 0.10142 0.11045 0.11591 0.12009 0.12385 0.13012 0.13064 0.13479 0.13837 0.14426 0.14890 0.14961 0.15600 0.15809 0.16238 0.16422 0.16823 0.17354 0.17687 0.18193 0.18484 0.18772 0.18944 0.19571 0.19736 0.20251 0.20618 0.20719 0.21013 0.21167 0.21514 0.21896 0.22492 0.22568 0.22772 0.23194 0.23585 0.23876 0.24496 0.24902 0.25554 0.25623 0.26126 0.26230 0.26386 0.26799 0.27078 0.27367 0.28106 0.28441 0.28841 0.29648 0.30338 0.30353 0.30674 0.30963 0.31346 0.31959 0.32403 0.33060 0.33707 0.34195 0.34309 0.35326 0.35862 0.36484 0.37011 0.37523 0.38205 0.38984 0.39626 0.40378 0.40874 0.42289 0.43242 0.43618 0.44417 0.45487 0.46345 0.47183 0.47322 0.47631 0.48361 0.49255 0.50281 0.50711 0.51822 0.52640 0.54203 0.54716 0.55157 0.55979 0.56432 0.56848 0.57019 0.57889 0.58914 0.59362 0.60216 0.60785 0.61581 0.62162 0.63461 0.63780 0.65116 0.65272 0.66307 0.66762 0.67663 0.67844 0.68935 0.69636 0.69997 0.70428 0.70846 0.71443 0.71743 0.72315 0.73019 0.73237 0.73541 0.73834 0.74469 0.75069 0.75709 0.76830 0.77052 0.78155 0.78981 0.80449 0.80824 0.83090 0.84191 0.84785 0.85619 0.86669 0.88182 0.89331 0.90501 0.91257 0.92250 0.92944 0.93935 0.94770 0.95842 0.96065 0.97334 0.98672 0.99463 1.00282 1.00629 1.02678 1.03350 1.04754 1.05411 1.06214 1.07397 1.07980 1.09258 1.10832 1.11419 1.13029 1.13621 1.14809 1.16962 1.17749 1.19571 1.20277 1.21584 1.23492 1.24577 1.25472 1.26691 1.28403 1.31928 1.33810 1.36338 1.36428 1.37428 1.38742 1.40128 1.43334 1.44030 1.45371 1.45692 1.46400 1.47557 1.48659 1.49657 1.50447 1.51112 1.52695 1.53659 1.54913 1.55376 1.56157 1.56751 1.57167 1.57508 1.58557 1.59179 1.59436 1.60500 1.61774 1.61903 1.64138 1.64238 1.64591 1.66023 1.67079 1.67375 1.68968 1.69451 1.70354 1.72313 1.73395 1.74611 1.75924 1.76131 1.76440 1.77331 1.78486 1.80205 1.80557 1.82193 1.83390 1.83897 1.85093 1.86027 1.87895 1.89115 1.90336 1.91485 1.91764 1.93427 1.93962 1.95593 1.96296 1.96774 1.99589 2.02578 2.03772 2.05293 2.05658 2.06951 2.09655 2.10213 2.11635 2.12548 2.13295 2.15923 2.17446 2.18352 2.19289 2.19905 2.21245 2.23696 2.23855 2.24811 2.25271 2.28340 2.30910 2.31382 2.33150 2.33674 2.36073 2.37281 2.41162 2.42051 2.43182 2.45435 2.46527 2.47825 2.48395 2.49662 2.50422 2.51376 2.52148 2.53414 2.53943 2.54293 2.55335 2.55779 2.56373 2.57514 2.59082 2.60176 2.61223 2.62529 2.63427 2.64008 2.65773 2.66913 2.68073 2.69816 2.71580 2.72914 2.74199 2.74477 2.76043 2.77654 2.78788 2.79103 2.80293 2.82302 2.82784 2.83802 2.84781 2.84833 2.87090 2.90068 2.90811 2.91285 2.94442 2.95209 2.96113 2.98783 2.99495 2.99940 3.02260 3.02373 3.04447 3.07727 3.09442 3.13308 3.14238 3.19544 3.20342 3.22197 3.23773 3.26073 3.27297 3.30087 3.33826 3.35805 3.41554 3.42194 3.45483 3.49852 3.58616 3.59605 3.65131 3.67957 3.74669 3.78079 3.78828 3.80307 3.81450 3.82937 3.83101 3.84226 3.86295 3.87312 3.90643 4.00625 4.03272 4.06589 4.10447 4.11410 4.12148 4.14871 4.27132 4.34412 4.36596 4.85588 4.88951 5.00477 5.05623 5.10665 5.24623 5.37493 5.67054 5.77132 9.76772 23.63042 23.80943 23.86237 23.91163 23.91701 23.92742 23.93748 23.95436 23.99651 24.01352 24.08562 24.09790 24.18547 25.86909 25.94754 26.55694 35.61197 49.92168 50.02441 215.76071 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 Cl O O N 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 0.284593 -0.306856 -0.426412 0.387170 -0.453119 -0.313354 0.283649 0.197541 -0.135002 0.260987 -0.260152 -0.368778 -0.649034 -0.525024 -0.211509 -0.790347 -0.259698 0.206541 0.203804 0.178856 0.168080 0.159060 0.156098 0.197734 0.172511 0.165492 0.175041 0.168184 0.186212 0.164168 0.263859 0.254896 0.150897 0.163429 0.150487 -0.00000 5.15102168e-01 3.07207151e+00 -9.77893455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3093 7.8084 -2.4856 8.2984 -104.8798 -130.8653 -102.0011 3.6245 10.7196 0.1398 7.7023 -18.2833 10.5809 3.6245 10.7196 0.1398 -59.7761 66.4274 -1.7568 5.3983 22.3840 -22.9289 8.4434 8.7447 -9.1622 -1.1438 -2952.3306 -2690.0329 -980.3706 11.4633 140.1836 74.0640 -11.9574 0.2870 -7.1588 -943.0887 -711.6405 -570.5843 -0.1310 13.7500 14.2346 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1171.9003719 3.015E-9 5.299E-6 1.2482105,-13.3281336,12.0799231,-0.9552849,-5.9057226,-3.4877085 C01 [X(C13H18Cl1N1O2)] -1.6437405 -2.5625203 -1.1793371 0.000002799 -0.000002747 -0.000001041 -0.000010788 -0.000008331 -0.000003672 -0.000001952 -0.000009464 0.000005142 0.000003004 -0.000016246 -0.000012002 -0.000007231 0.000002417 -0.000001290 0.000004251 0.000003678 0.000004324 -0.000001026 0.000007316 0.000008362 0.000002580 0.000005621 0.000000517 0.000009498 -0.000000766 0.000003003 0.000010925 0.000010600 0.000016383 -0.000003912 0.000003593 -0.000002324 0.000003052 0.000000573 0.000000156 0.000003429 -0.000003522 -0.000001445 -0.000010092 0.000004977 -0.000003992 -0.000003515 0.000004723 -0.000007065 -0.000001540 0.000009961 -0.000016187 -0.000000118 -0.000001745 0.000007539 -0.000005278 -0.000002753 0.000002179 -0.000000551 -0.000001973 0.000002284 0.000002033 -0.000002210 0.000000703 -0.000001735 -0.000003684 -0.000000047 0.000000183 0.000004715 -0.000002756 -0.000004912 0.000004994 -0.000002522 0.000001319 0.000002548 -0.000000580 0.000002383 0.000004027 0.000000178 0.000004412 0.000000421 -0.000004539 0.000002450 -0.000003632 -0.000000082 -0.000005185 0.000001951 -0.000000453 0.000000321 -0.000004477 -0.000002637 -0.000004491 0.000006268 -0.000002384 0.000003852 0.000002067 0.000006812 0.000005616 -0.000000469 0.000002330 -0.000000724 -0.000005766 0.000000949 -0.000000328 -0.000006821 0.000002216 0.000001270 -0.000005843 0.000001940 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9636,3.6747,.7986;3.7409,-1.2901,-.9431;1.4539,1.9936,.5257;.4746,-.0369,.2503;-.7194,-.8419,.1355;1.7769,-.7218,.2655;-1.3179,-1.0433,-1.1174;-1.2334,-1.421,1.3116;2.4416,-.7243,-1.1064;.4351,1.3069,.4162;-2.4574,-1.8572,-1.1734;-2.3668,-2.2287,1.2101;-.7872,-.4264,-2.3872;-.5843,-1.1557,2.6447;-2.9738,-2.4482,-.0262;-.9744,1.8995,.4594;4.4548,-1.3719,-2.1765;1.6115,-1.7456,.6007;2.4278,-.2247,.986;2.5193,.2988,-1.4949;1.8597,-1.322,-1.8171;-2.9386,-2.0207,-2.1318;-2.7777,-2.681,2.106;-.2019,-1.158,-2.953;-1.6139,-.1064,-3.0255;-.1449,.4335,-2.1988;-.5234,-.0819,2.8466;-1.1511,-1.6248,3.4503;.4378,-1.5443,2.6765;-3.8561,-3.0754,-.0913;-1.4752,1.7632,-.4972;-1.5657,1.4293,1.2425;3.9269,-2.0111,-2.8952;5.4311,-1.8058,-1.9575;4.5913,-.3767,-2.6178; Gaussian 16 GINC-FUENTE ALCAMI Optimization dimethachlor CONF133 water EM64L-G16RevC.01 99 C1[X(C13H18ClNO2)] 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9636,3.6747,.7986;3.7409,-1.2901,-.9431;1.4539,1.9936,.5257;.4746,-.0369,.2503;-.7194,-.8419,.1355;1.7769,-.7218,.2655;-1.3179,-1.0433,-1.1174;-1.2334,-1.421,1.3116;2.4416,-.7243,-1.1064;.4351,1.3069,.4162;-2.4574,-1.8572,-1.1734;-2.3668,-2.2287,1.2101;-.7872,-.4264,-2.3872;-.5843,-1.1557,2.6447;-2.9738,-2.4482,-.0262;-.9744,1.8995,.4594;4.4548,-1.3719,-2.1765;1.6115,-1.7456,.6007;2.4278,-.2247,.986;2.5193,.2988,-1.4949;1.8597,-1.322,-1.8171;-2.9386,-2.0207,-2.1318;-2.7777,-2.681,2.106;-.2019,-1.158,-2.953;-1.6139,-.1064,-3.0255;-.1449,.4335,-2.1988;-.5234,-.0819,2.8466;-1.1511,-1.6248,3.4503;.4378,-1.5443,2.6765;-3.8561,-3.0754,-.0913;-1.4752,1.7632,-.4972;-1.5657,1.4293,1.2425;3.9269,-2.0111,-2.8952;5.4311,-1.8058,-1.9575;4.5913,-.3767,-2.6178; Optimization dimethachlor CONF133 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 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 2 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 14.2400000 5.6000000 5.6000000 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 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: "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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 17 16 9 17 10 5 6 10 7 8 9 18 19 11 13 12 14 20 21 16 15 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 1.8073 1.4265 1.4274 1.2335 1.4445 1.4715 1.3546 1.403 1.4081 1.5244 1.09 1.0908 1.4014 1.5082 1.3955 1.5063 1.0971 1.0959 1.5296 1.39 1.0848 1.3947 1.0845 1.0945 1.0923 1.0897 1.0943 1.091 1.094 1.0844 1.0883 1.0881 1.0971 1.0906 1.0971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 5 5 6 4 4 7 4 4 4 9 9 18 5 5 11 5 5 12 2 2 2 6 6 20 3 3 4 7 7 15 8 8 15 7 7 7 24 24 25 8 8 8 27 27 28 11 11 12 1 1 1 10 10 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 9 9 9 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 8 8 4 4 7 7 4 4 4 18 18 18 19 19 19 5 5 13 13 5 5 5 11 11 11 5 5 14 14 5 5 5 12 12 12 3 3 3 4 4 4 7 7 22 22 8 8 23 23 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 17 17 17 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 6 20 21 33 34 35 7 8 7 8 9 18 19 9 18 19 3 16 3 16 11 13 11 13 12 14 12 14 2 20 21 2 20 21 2 20 21 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 31 32 1 31 32 12 30 12 30 11 30 11 30 178.745 -61.1308 58.3978 -61.0362 179.6004 60.2975 -96.1622 82.8874 87.4942 -93.4562 97.7051 -23.5091 -140.8781 -85.8207 152.9651 35.5961 179.3697 -0.4977 3.0565 -176.811 178.6206 -1.3206 -0.386 179.6727 -178.4032 2.4703 0.6278 -178.4987 174.364 54.3224 -65.7382 -65.6573 174.3011 54.2404 53.373 -66.6686 173.2707 -0.2109 179.6348 179.7325 -0.4219 100.2086 -141.297 -20.0917 -79.7317 38.7627 159.968 -0.2767 -179.8592 178.8457 -0.7368 55.6261 176.0625 -63.5195 -123.4757 -3.0393 117.3788 -3.9085 115.4079 -123.495 175.9586 -64.725 56.3721 0.5528 -179.9458 -179.2912 0.2102 -0.3001 -179.8016 179.2789 -0.2226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00152 0.00195 0.00250 0.00301 0.00440 0.00553 0.00972 0.01457 0.01713 0.01887 0.01969 0.02244 0.02413 0.02454 0.02526 0.02792 0.03056 0.04117 0.04385 0.04727 0.04984 0.05530 0.05543 0.05577 0.05775 0.05791 0.06368 0.07295 0.08191 0.08427 0.08547 0.08677 0.10150 0.11022 0.11991 0.12042 0.12102 0.12111 0.12248 0.12278 0.12923 0.14157 0.14446 0.14765 0.15139 0.15550 0.15750 0.17943 0.18427 0.18590 0.19124 0.19233 0.19288 0.19595 0.19622 0.20641 0.21477 0.22316 0.23145 0.23541 0.23756 0.24564 0.26401 0.28520 0.30435 0.31117 0.31230 0.32066 0.32147 0.32331 0.32984 0.33066 0.33110 0.33520 0.33706 0.33857 0.33907 0.34321 0.34430 0.34511 0.34584 0.34902 0.35402 0.35569 0.35581 0.35712 0.36247 0.36526 0.38290 0.39468 0.42659 0.43788 0.45441 0.46849 0.50332 0.53487 0.57370 0.73755 Angle between quadratic step and forces= 75.10 degrees. 1 2 0.00053106 0.00000026 0.00000025 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.41539 2.69573 2.69745 2.33095 2.72975 2.78070 2.55973 2.65128 2.66099 2.88068 2.05974 2.06134 2.64832 2.85016 2.63708 2.84652 2.07328 2.07092 2.89061 2.62667 2.05001 2.63552 2.04939 2.06828 2.06421 2.05931 2.06790 2.06161 2.06732 2.04929 2.05657 2.05625 2.07321 2.06099 2.07331 1.95990 2.06346 2.13941 2.07858 2.09859 2.05384 2.13063 1.95782 1.88188 1.89950 1.91914 1.91242 1.89169 2.05551 2.14479 2.08289 2.06438 2.10539 2.11331 1.87010 1.92396 1.91934 1.92622 1.93163 1.89285 2.14016 2.14466 1.99836 2.11304 2.07553 2.09461 2.10493 2.08179 2.09644 1.92839 1.92353 1.96560 1.87387 1.87720 1.89223 1.93908 1.93255 1.94520 1.89084 1.86631 1.88735 2.09780 2.09283 2.09252 1.96099 1.86574 1.86771 1.92910 1.93232 1.90539 1.93775 1.87232 1.93668 1.90764 1.90172 1.90727 3.11969 -1.06693 1.01923 -1.06528 3.13462 1.05239 -1.67835 1.44666 1.52706 -1.63112 1.70528 -0.41031 -2.45879 -1.49785 2.66974 0.62127 3.13059 -0.00869 0.05335 -3.08593 3.11752 -0.02305 -0.00674 3.13588 -3.11372 0.04312 0.01096 -3.11539 3.04323 0.94810 -1.14735 -1.14594 3.04213 0.94667 0.93153 -1.16359 3.02414 -0.00368 3.13522 3.13692 -0.00736 1.74897 -2.46610 -0.35067 -1.39158 0.67654 2.79197 -0.00483 -3.13913 3.12145 -0.01286 0.97086 3.07287 -1.10862 -2.15506 -0.05305 2.04865 -0.06822 2.01425 -2.15539 3.07106 -1.12966 0.98388 0.00965 -3.14065 -3.12922 0.00367 -0.00524 -3.13813 3.12901 -0.00388 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00004 -0.00006 -0.00001 0.00000 -0.00000 0.00000 -0.00008 -0.00001 0.00002 0.00001 0.00005 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00005 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00012 -0.00000 -0.00010 0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00006 0.00002 0.00001 0.00012 -0.00019 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00046 0.00047 0.00047 -0.00011 -0.00010 -0.00011 -0.00018 -0.00017 0.00030 0.00032 0.00022 0.00026 0.00024 -0.00026 -0.00021 -0.00023 -0.00041 -0.00034 0.00008 0.00015 0.00007 0.00013 0.00006 0.00012 -0.00006 -0.00026 -0.00005 -0.00025 0.00046 0.00043 0.00046 0.00040 0.00037 0.00041 0.00045 0.00042 0.00045 -0.00001 0.00001 -0.00007 -0.00004 0.00014 0.00013 0.00013 0.00020 0.00019 0.00020 -0.00000 0.00004 0.00019 0.00024 -0.00113 -0.00104 -0.00113 -0.00133 -0.00124 -0.00133 0.00108 0.00122 0.00116 0.00100 0.00115 0.00108 -0.00004 -0.00004 -0.00007 -0.00006 0.00005 0.00004 0.00000 -0.00000 -0.00004 -0.00004 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00004 -0.00006 -0.00001 0.00000 -0.00000 0.00000 -0.00008 -0.00001 0.00002 0.00001 0.00005 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00005 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00012 -0.00000 -0.00010 0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00006 0.00002 0.00001 0.00012 -0.00019 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00046 0.00047 0.00047 -0.00011 -0.00010 -0.00011 -0.00018 -0.00017 0.00030 0.00032 0.00022 0.00026 0.00024 -0.00026 -0.00021 -0.00023 -0.00041 -0.00034 0.00008 0.00015 0.00007 0.00013 0.00006 0.00012 -0.00006 -0.00026 -0.00005 -0.00025 0.00046 0.00043 0.00046 0.00040 0.00037 0.00041 0.00045 0.00042 0.00045 -0.00001 0.00001 -0.00007 -0.00004 0.00014 0.00013 0.00013 0.00020 0.00019 0.00020 -0.00000 0.00004 0.00019 0.00024 -0.00113 -0.00104 -0.00113 -0.00133 -0.00124 -0.00133 0.00108 0.00122 0.00116 0.00100 0.00115 0.00108 -0.00004 -0.00004 -0.00007 -0.00006 0.00005 0.00004 0.00000 -0.00000 3.41535 2.69569 2.69743 2.33093 2.72975 2.78069 2.55976 2.65126 2.66099 2.88067 2.05975 2.06134 2.64832 2.85016 2.63708 2.84650 2.07329 2.07093 2.89062 2.62666 2.05001 2.63553 2.04939 2.06828 2.06421 2.05931 2.06787 2.06161 2.06735 2.04929 2.05654 2.05626 2.07322 2.06099 2.07331 1.95990 2.06350 2.13936 2.07857 2.09859 2.05384 2.13063 1.95775 1.88187 1.89952 1.91915 1.91247 1.89170 2.05552 2.14479 2.08287 2.06437 2.10542 2.11329 1.87012 1.92398 1.91934 1.92620 1.93160 1.89284 2.14017 2.14470 1.99831 2.11303 2.07553 2.09462 2.10494 2.08179 2.09644 1.92838 1.92353 1.96562 1.87388 1.87719 1.89223 1.93920 1.93255 1.94510 1.89085 1.86631 1.88734 2.09780 2.09284 2.09251 1.96105 1.86575 1.86772 1.92922 1.93213 1.90538 1.93775 1.87233 1.93668 1.90763 1.90171 1.90727 3.12015 -1.06646 1.01971 -1.06539 3.13452 1.05228 -1.67853 1.44649 1.52737 -1.63080 1.70549 -0.41005 -2.45855 -1.49811 2.66953 0.62104 3.13018 -0.00903 0.05342 -3.08578 3.11759 -0.02292 -0.00668 3.13600 -3.11379 0.04286 0.01091 -3.11564 3.04369 0.94853 -1.14689 -1.14553 3.04250 0.94708 0.93198 -1.16317 3.02460 -0.00369 3.13523 3.13686 -0.00741 1.74911 -2.46597 -0.35053 -1.39139 0.67673 2.79216 -0.00483 -3.13909 3.12164 -0.01262 0.96973 3.07183 -1.10976 -2.15639 -0.05429 2.04731 -0.06714 2.01547 -2.15424 3.07206 -1.12852 0.98496 0.00961 -3.14068 -3.12929 0.00361 -0.00519 -3.13809 3.12901 -0.00389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.003054 0.000531 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.556616e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 507 A 490 A 490 773 507 68 68 1368.0586164017 35 35 35 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 -0.0394384236 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.058018 0.000000 2.957240 4.262659 0.000000 4.018106 3.696443 2.271071 0.000000 4.571512 4.610673 3.593752 1.444522 0.000000 5.208046 2.375093 2.746835 1.471484 2.502521 0.000000 5.104516 5.067808 4.427779 2.469090 1.402995 3.404891 0.000000 5.128532 5.463017 4.415691 2.441119 1.408137 3.262677 2.459576 0.000000 5.880130 1.426520 3.320556 2.486420 3.398175 1.524388 3.773006 4.453909 0.000000 2.776587 4.418162 1.233484 1.354550 2.455333 2.436889 3.308806 3.320662 3.235709 0.000000 6.059881 6.228428 5.745752 3.733213 2.400985 4.613950 1.401431 2.804186 5.028699 4.572172 0.000000 6.081809 6.543823 5.735322 3.714649 2.406706 4.509264 2.814668 1.395484 5.545256 4.580545 2.413930 0.000000 5.196117 4.830623 4.400443 2.949654 2.557568 3.701144 1.508238 3.856087 3.486304 3.515305 2.512013 4.322510 0.000000 5.185089 5.621243 4.308443 2.847130 2.532428 3.380015 3.834599 1.506313 4.838692 3.474192 4.310277 2.527227 5.088582 0.000000 6.497050 6.875296 6.295968 4.216936 2.772946 5.063113 2.430341 2.423650 5.784927 5.090928 1.389971 1.394658 3.800478 3.809775 0.000000 1.807347 5.862988 2.431026 2.427536 2.772187 3.805026 3.356243 3.437854 4.583122 1.529643 4.356403 4.420909 3.680784 3.776536 4.810042 0.000000 7.979892 1.427428 5.256763 4.849088 5.691906 3.681984 5.878200 6.672661 2.370116 5.482286 7.001382 7.664014 5.330687 6.977361 7.808085 6.864828 0.000000 6.004239 2.669293 3.743285 2.082104 2.542898 1.089967 3.467915 2.950323 2.155480 3.276553 4.440238 4.053638 4.052377 3.057434 4.681041 4.471469 3.992057 0.000000 5.171311 2.565321 2.465997 2.095579 3.317945 1.090812 4.373128 3.865384 2.151228 2.577043 5.585040 5.201372 4.664255 3.562417 5.928401 4.045294 3.927632 1.768591 0.000000 5.365411 2.078770 2.844302 2.709095 3.801030 2.165974 4.082594 4.991618 1.097132 3.002016 5.433115 6.130156 3.500690 5.374398 6.314844 4.311290 2.646110 3.065122 2.537156 0.000000 6.307165 2.074543 4.080007 2.800784 3.270287 2.168937 3.265657 4.400669 1.095882 3.732030 4.397516 5.277275 2.851873 5.090093 5.276260 4.857238 2.620282 2.467145 3.063357 1.779257 0.000000 6.702652 6.823721 6.517002 4.610864 3.384562 5.447047 2.147371 3.888974 5.628422 5.380268 1.084820 3.396768 2.689981 5.394996 2.148785 5.093197 7.421958 5.314698 6.461005 5.964457 4.859178 0.000000 6.737607 7.329686 6.500440 4.583910 3.391511 5.288725 3.899138 2.145630 6.433436 5.392681 3.396421 1.084492 5.406908 2.725387 2.153844 5.190803 8.506615 4.733536 5.863858 7.064245 6.224436 4.291912 0.000000 6.165200 4.427497 4.977494 3.460622 3.147457 3.803226 2.151341 4.395455 3.253641 4.222894 2.956908 4.812982 1.094486 5.610809 4.232572 4.646461 4.725780 4.032696 4.827216 3.413658 2.359535 2.984752 5.877787 0.000000 5.416944 5.866086 5.141229 3.885546 3.366390 4.765114 2.146224 4.547841 4.528979 4.247458 2.684592 4.796965 1.092332 5.857676 4.040934 4.071501 6.257033 5.122433 5.695699 4.426054 3.873454 2.493659 5.857918 1.762024 0.000000 4.490006 4.432495 3.523205 2.569730 2.721331 3.331778 2.174084 4.116687 3.037098 2.817355 3.412739 4.862636 1.089739 5.116548 4.585621 3.146969 4.941328 3.958674 4.146697 2.758888 2.691843 3.719290 5.929923 1.762086 1.769989 0.000000 4.301204 5.831469 3.688361 2.781815 2.822405 3.516096 4.155502 2.157148 4.982939 2.958775 4.801233 3.268766 5.251745 1.094285 4.456097 3.134969 7.188733 3.517101 3.491661 5.315176 5.382109 5.863100 3.519295 5.907332 5.972493 5.085783 0.000000 5.928838 6.583768 5.332145 3.924779 3.433279 4.419467 4.607527 2.149970 5.872087 4.507375 4.810264 2.619390 5.970347 1.090958 4.010790 4.625705 7.946748 3.970777 4.565225 6.451851 6.074726 5.874622 2.359769 6.490094 6.667462 6.096046 1.771673 0.000000 5.720905 4.906765 4.263195 2.856516 2.879091 2.877936 4.210294 2.161271 4.358572 3.638419 4.827143 3.238007 5.328338 1.093980 4.445320 4.332390 6.302133 2.393101 2.925549 5.012919 4.718404 5.894607 3.457910 5.678864 6.228086 5.293387 1.758276 1.769191 0.000000 7.397467 7.850315 7.366931 5.301332 3.857380 6.115356 3.409500 3.403522 6.798445 6.154403 2.147384 2.151413 4.659041 4.677176 1.084435 5.775595 8.736149 5.669407 6.983855 7.348506 6.222812 2.473328 2.479285 5.021865 4.738317 5.525172 5.357148 4.686623 5.333175 0.000000 2.365244 6.060471 3.111098 2.756964 2.785307 4.163271 2.878556 3.670029 4.679765 2.166046 3.811778 4.432283 2.973245 4.380115 4.494910 1.088292 6.914736 4.800548 4.624379 4.369876 4.731015 4.374011 5.312659 4.023184 3.147581 2.536442 3.935860 5.212090 4.967023 5.407956 0.000000 2.366697 6.350805 3.154428 2.701328 2.664618 4.093285 3.427014 2.870447 5.119969 2.168231 4.175290 3.744865 4.150285 3.100311 4.316021 1.088118 7.468805 4.537337 4.330107 5.045663 5.353955 5.017321 4.371441 5.114368 4.536146 3.854003 2.437898 3.791275 3.861746 5.226644 1.773732 0.000000 8.359987 2.089226 5.818524 5.070501 5.669175 4.034163 5.621824 6.683828 2.657385 5.845197 6.614157 7.517395 4.999168 7.195358 7.486116 7.111145 1.097097 4.201467 4.527903 3.045922 2.431100 6.907868 8.391205 4.216389 5.860447 4.800034 7.516285 8.136351 6.590478 8.340818 7.012727 7.689328 0.000000 8.861410 2.037570 6.034853 5.707068 6.567956 4.412488 6.843697 7.433084 3.291080 6.346878 7.927527 8.427352 6.383917 7.601883 8.647871 7.784661 1.090629 4.597520 4.492663 3.622415 3.606740 8.374337 9.201254 5.756847 7.325310 6.013679 7.842665 8.520729 6.817250 9.557558 7.909951 8.346367 1.784380 0.000000 7.677456 2.088515 5.034195 5.028827 6.000011 4.043911 6.133060 7.103358 2.650765 5.414189 7.345905 8.154635 5.383673 7.422137 8.260686 6.754807 1.097149 4.594736 4.206101 2.451652 2.999380 7.722667 9.051333 4.868020 6.224456 4.823240 7.490440 8.447168 6.829618 9.220893 6.773404 7.488191 1.785929 1.784192 0.000000 C13H18ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0465,-3.412,-.4635;-3.9136,.2171,.5955;-.6045,-2.4655,.4429;-.2502,-.2233,.3745;.619,.8953,.0915;-1.5722,.053,.9586;.664,1.4465,-1.1979;1.3883,1.4106,1.1524;-2.6735,.0753,-.0951;.133,-1.5094,.1908;1.5032,2.5491,-1.4077;2.2068,2.5125,.9012;-.1463,.905,-2.3489;1.3401,.7724,2.516;2.2617,3.0808,-.3713;1.5538,-1.6768,-.3508;-5.0262,.2795,-.2966;-1.5194,1.0182,1.4621;-1.7948,-.712,1.7037;-2.6663,-.8562,-.6747;-2.5315,.9145,-.7855;1.557,2.9864,-2.399;2.8079,2.9211,1.706;-1.0389,1.5174,-2.5106;.4402,.9339,-3.2699;-.4767,-.1202,-2.1831;1.5877,-.2922,2.4616;2.0463,1.2548,3.1932;.3415,.8452,2.9567;2.9042,3.935,-.5545;1.6317,-1.2601,-1.3531;2.2738,-1.1829,.2985;-4.9449,1.1438,-.9674;-5.925,.3797,.313;-5.0975,-.6343,-.8996; 0.3999462 0.3371907 0.2356027 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= 490 RedAO= T EigKep= 1.48D-06 NBF= 490 NBsUse= 488 1.00D-06 EigRej= 3.89D-07 NBFU= 488 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= 503 503 503 503 503 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1171.90037192357 -1171.90037192 1 1.167649074296e+03 -5.486605844802e+03 1.779025385260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324096877 LenY= 11323839321 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10816 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=7301070703. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 120295 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.86D-14 1.00D-09 XBig12= 1.64D+02 6.06D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.86D-14 1.00D-09 XBig12= 2.20D+01 9.78D-01. 105 vectors produced by pass 2 Test12= 2.86D-14 1.00D-09 XBig12= 2.62D-01 6.59D-02. 105 vectors produced by pass 3 Test12= 2.86D-14 1.00D-09 XBig12= 1.74D-03 4.04D-03. 105 vectors produced by pass 4 Test12= 2.86D-14 1.00D-09 XBig12= 5.44D-06 2.44D-04. 93 vectors produced by pass 5 Test12= 2.86D-14 1.00D-09 XBig12= 9.59D-09 1.23D-05. 25 vectors produced by pass 6 Test12= 2.86D-14 1.00D-09 XBig12= 1.07D-11 2.47D-07. 3 vectors produced by pass 7 Test12= 2.86D-14 1.00D-09 XBig12= 1.34D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 646 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.941 28.551 275.690 7.738 -10.465 255.196 238.882 31.432 280.907 7.948 -11.307 262.696 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19559.200S 2024-09-17T13:06:20.000 -101.54798 -19.13409 -19.10910 -14.35921 -10.29441 -10.23774 -10.21573 -10.21432 -10.20599 -10.20595 -10.19199 -10.19070 -10.17676 -10.17235 -10.17225 -10.16194 -10.16165 -9.46230 -7.22690 -7.21702 -7.21701 -1.05981 -1.03898 -0.95983 -0.86206 -0.86015 -0.78962 -0.77650 -0.75865 -0.71772 -0.69920 -0.68262 -0.66795 -0.62484 -0.61843 -0.58403 -0.55309 -0.52820 -0.50798 -0.49915 -0.48407 -0.47596 -0.47260 -0.46943 -0.45394 -0.43636 -0.42804 -0.42614 -0.41534 -0.41146 -0.41089 -0.40875 -0.40256 -0.40147 -0.37454 -0.37363 -0.36206 -0.35270 -0.34992 -0.34707 -0.33380 -0.31158 -0.30875 -0.28969 -0.27040 -0.26736 -0.25438 -0.24815 -0.02489 -0.01697 -0.00213 0.00351 0.00445 0.01700 0.01965 0.02047 0.03413 0.03567 0.03829 0.04389 0.04877 0.05524 0.06146 0.06573 0.06853 0.07073 0.07086 0.07772 0.07960 0.08611 0.08910 0.09498 0.09964 0.10037 0.10142 0.11045 0.11591 0.12009 0.12385 0.13012 0.13064 0.13479 0.13837 0.14426 0.14890 0.14961 0.15600 0.15809 0.16238 0.16422 0.16823 0.17354 0.17687 0.18193 0.18484 0.18772 0.18944 0.19571 0.19736 0.20251 0.20618 0.20719 0.21013 0.21167 0.21514 0.21896 0.22492 0.22568 0.22772 0.23194 0.23585 0.23876 0.24496 0.24902 0.25554 0.25623 0.26126 0.26230 0.26386 0.26799 0.27078 0.27367 0.28106 0.28441 0.28841 0.29648 0.30338 0.30353 0.30674 0.30963 0.31346 0.31959 0.32403 0.33060 0.33707 0.34195 0.34309 0.35326 0.35862 0.36484 0.37011 0.37523 0.38205 0.38984 0.39626 0.40378 0.40874 0.42289 0.43242 0.43618 0.44417 0.45487 0.46345 0.47183 0.47322 0.47631 0.48361 0.49255 0.50281 0.50711 0.51822 0.52640 0.54203 0.54716 0.55157 0.55979 0.56432 0.56848 0.57019 0.57889 0.58914 0.59362 0.60216 0.60785 0.61581 0.62162 0.63461 0.63780 0.65116 0.65272 0.66307 0.66762 0.67663 0.67844 0.68935 0.69636 0.69997 0.70428 0.70846 0.71443 0.71743 0.72315 0.73019 0.73237 0.73541 0.73834 0.74469 0.75069 0.75709 0.76830 0.77052 0.78155 0.78981 0.80449 0.80824 0.83090 0.84191 0.84785 0.85619 0.86669 0.88182 0.89331 0.90501 0.91257 0.92250 0.92944 0.93935 0.94770 0.95842 0.96065 0.97334 0.98672 0.99463 1.00282 1.00629 1.02678 1.03350 1.04754 1.05411 1.06214 1.07397 1.07980 1.09258 1.10832 1.11419 1.13029 1.13621 1.14809 1.16962 1.17749 1.19571 1.20277 1.21584 1.23492 1.24577 1.25472 1.26691 1.28403 1.31928 1.33810 1.36338 1.36428 1.37428 1.38742 1.40128 1.43334 1.44030 1.45371 1.45692 1.46400 1.47557 1.48659 1.49657 1.50447 1.51112 1.52695 1.53659 1.54913 1.55376 1.56157 1.56751 1.57167 1.57508 1.58557 1.59179 1.59436 1.60500 1.61774 1.61903 1.64138 1.64238 1.64591 1.66023 1.67079 1.67375 1.68968 1.69451 1.70354 1.72313 1.73395 1.74611 1.75924 1.76131 1.76440 1.77331 1.78486 1.80205 1.80557 1.82193 1.83390 1.83897 1.85093 1.86027 1.87895 1.89115 1.90336 1.91485 1.91764 1.93427 1.93962 1.95593 1.96296 1.96774 1.99589 2.02578 2.03772 2.05293 2.05658 2.06951 2.09655 2.10213 2.11635 2.12548 2.13295 2.15923 2.17446 2.18352 2.19289 2.19905 2.21245 2.23696 2.23855 2.24811 2.25271 2.28340 2.30910 2.31382 2.33150 2.33674 2.36073 2.37281 2.41162 2.42051 2.43182 2.45435 2.46527 2.47825 2.48395 2.49662 2.50422 2.51376 2.52148 2.53414 2.53943 2.54293 2.55335 2.55779 2.56373 2.57514 2.59082 2.60176 2.61223 2.62529 2.63427 2.64008 2.65773 2.66913 2.68073 2.69816 2.71580 2.72914 2.74199 2.74477 2.76043 2.77654 2.78788 2.79103 2.80293 2.82302 2.82784 2.83802 2.84781 2.84833 2.87090 2.90068 2.90811 2.91285 2.94442 2.95209 2.96113 2.98783 2.99495 2.99940 3.02260 3.02373 3.04447 3.07727 3.09442 3.13308 3.14238 3.19544 3.20342 3.22197 3.23773 3.26073 3.27297 3.30087 3.33826 3.35805 3.41554 3.42194 3.45483 3.49852 3.58616 3.59605 3.65131 3.67957 3.74669 3.78079 3.78828 3.80307 3.81450 3.82937 3.83101 3.84226 3.86295 3.87312 3.90643 4.00625 4.03272 4.06589 4.10447 4.11410 4.12148 4.14871 4.27132 4.34412 4.36596 4.85588 4.88951 5.00477 5.05623 5.10665 5.24623 5.37493 5.67054 5.77132 9.76772 23.63042 23.80943 23.86237 23.91163 23.91701 23.92742 23.93748 23.95436 23.99651 24.01352 24.08562 24.09790 24.18547 25.86909 25.94754 26.55694 35.61197 49.92168 50.02441 215.76071 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 Cl O O N 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 0.284593 -0.306856 -0.426412 0.387170 -0.453119 -0.313354 0.283649 0.197541 -0.135002 0.260987 -0.260152 -0.368778 -0.649034 -0.525024 -0.211509 -0.790347 -0.259698 0.206541 0.203804 0.178856 0.168080 0.159060 0.156098 0.197734 0.172511 0.165492 0.175041 0.168184 0.186212 0.164168 0.263859 0.254896 0.150897 0.163429 0.150487 -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 Cl O O N C C C C C C C C C C C C C 0.284593 -0.306856 -0.426412 0.387170 -0.453119 0.096992 0.283649 0.197541 0.211934 0.260987 -0.101092 -0.212681 -0.113298 0.004412 -0.047341 -0.271592 0.205114 0.00000 5.15101989e-01 3.07207126e+00 -9.77893496e-01 2.40941336e+02 2.85505499e+01 2.75690494e+02 7.73832698e+00 -1.04652988e+01 2.55195988e+02 -8.0111 -0.0023 -0.0020 -0.0019 4.2099 13.3326 25.5061 48.7202 65.0383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1683 48.4018 65.0035 67.6051 84.0665 89.8238 118.5984 123.4032 142.5836 152.0415 173.2277 198.3207 216.4459 230.8846 235.6622 248.7127 294.2749 312.4280 366.0326 379.2433 414.9583 455.6145 491.0330 504.3864 531.7299 553.2101 579.3375 597.9748 616.2142 709.5767 761.8489 781.4925 786.1473 791.7384 811.5747 911.3461 936.1118 943.3832 955.4577 964.3912 998.1640 1015.3893 1048.1965 1052.9042 1057.4875 1062.3916 1076.1151 1109.8196 1116.2357 1139.4988 1175.3211 1187.4965 1215.9478 1237.7487 1240.5183 1271.3393 1278.6313 1291.8253 1313.4698 1317.6620 1353.4162 1365.6802 1409.7520 1413.4851 1424.5392 1426.3387 1441.1129 1455.5974 1469.4333 1471.0301 1475.3368 1478.0813 1479.8570 1482.4948 1489.3325 1496.2388 1503.5604 1513.4823 1620.7833 1623.7102 1642.6151 2990.9245 3005.8598 3028.9241 3034.5041 3043.4838 3050.3240 3072.6839 3078.8658 3088.7916 3103.1030 3112.5308 3117.0809 3127.0709 3128.1246 3163.2468 3163.3890 3171.9826 3186.6423 3.8531 5.2977 3.5473 2.7726 4.0131 3.3789 2.6917 2.5982 1.4022 1.1789 2.1132 3.2858 1.9919 2.0504 2.7431 5.0993 3.7860 4.4461 2.9252 3.9779 5.0775 3.0571 3.8981 4.4740 3.0219 4.1372 4.7813 3.4812 3.8773 4.9020 5.0863 4.2563 1.2665 4.9338 1.3262 1.3125 2.8476 2.1705 3.9002 3.9572 1.3229 1.5637 3.7935 1.6145 1.7270 1.5802 3.2704 6.1705 1.8265 1.7524 1.3095 1.1916 1.5361 1.8604 1.0772 2.7622 1.6515 2.1920 1.2919 5.3140 1.3610 1.2966 1.2187 1.2512 1.4475 1.4061 1.5013 1.6858 1.1391 1.0433 1.1668 1.1157 1.0729 1.0823 1.0721 1.8759 1.7509 1.0887 5.9613 6.8229 8.3129 1.0344 1.0554 1.0375 1.0430 1.1039 1.1068 1.0598 1.0992 1.0978 1.0573 1.1017 1.1003 1.1074 1.1000 1.0874 1.1084 1.0913 1.0970 0.0013 0.0073 0.0088 0.0075 0.0167 0.0161 0.0223 0.0233 0.0168 0.0161 0.0374 0.0761 0.0550 0.0644 0.0898 0.1858 0.1932 0.2557 0.2309 0.3371 0.5151 0.3739 0.5538 0.6706 0.5034 0.7460 0.9455 0.7334 0.8675 1.4542 1.7394 1.5315 0.4612 1.8222 0.5146 0.6423 1.4702 1.1381 2.0978 2.1684 0.7766 0.9499 2.4557 1.0545 1.1379 1.0508 2.2313 4.4779 1.3409 1.3406 1.0658 0.9900 1.3381 1.6793 0.9767 2.6305 1.5908 2.1552 1.3132 5.4360 1.4688 1.4248 1.4270 1.4728 1.7307 1.6855 1.8370 2.1045 1.4491 1.3301 1.4964 1.4362 1.3844 1.4015 1.4011 2.4744 2.3322 1.4693 9.2266 10.5983 13.2153 5.4517 5.6181 5.6079 5.6586 6.0247 6.0678 5.8956 6.1390 6.1707 5.9986 6.2884 6.2987 6.3804 6.3418 6.4110 6.5353 6.4693 6.5635 1.3588 2.6016 3.2811 7.3396 5.2859 5.2886 0.7414 11.6076 0.5548 0.5067 0.4256 5.8182 1.0776 9.1343 0.2986 2.0989 2.6839 17.7993 3.0549 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-0.000007245 0.000002400 -0.000001282 0.000004257 0.000003677 0.000004324 -0.000001030 0.000007309 0.000008383 0.000002591 0.000005630 0.000000500 0.000009489 -0.000000761 0.000003008 0.000010936 0.000010592 0.000016380 -0.000003908 0.000003598 -0.000002326 0.000003061 0.000000580 0.000000167 0.000003432 -0.000003519 -0.000001449 -0.000010097 0.000004974 -0.000003996 -0.000003516 0.000004724 -0.000007082 -0.000001538 0.000009959 -0.000016187 -0.000000113 -0.000001746 0.000007535 -0.000005278 -0.000002750 0.000002178 -0.000000553 -0.000001974 0.000002283 0.000002034 -0.000002214 0.000000704 -0.000001733 -0.000003683 -0.000000045 0.000000185 0.000004715 -0.000002752 -0.000004915 0.000004991 -0.000002520 0.000001319 0.000002549 -0.000000581 0.000002383 0.000004027 0.000000177 0.000004412 0.000000420 -0.000004540 0.000002451 -0.000003634 -0.000000082 -0.000005184 0.000001951 -0.000000453 0.000000320 -0.000004477 -0.000002637 -0.000004494 0.000006266 -0.000002384 0.000003849 0.000002068 0.000006810 0.000005614 -0.000000470 0.000002332 -0.000000724 -0.000005765 0.000000951 -0.000000330 -0.000006821 0.000002216 0.000001269 -0.000005845 0.000001942 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9636,3.6747,.7986;3.7409,-1.2901,-.9431;1.4539,1.9936,.5257;.4746,-.0369,.2503;-.7194,-.8419,.1355;1.7769,-.7218,.2655;-1.3179,-1.0433,-1.1174;-1.2334,-1.421,1.3116;2.4416,-.7243,-1.1064;.4351,1.3069,.4162;-2.4574,-1.8572,-1.1734;-2.3668,-2.2287,1.2101;-.7872,-.4264,-2.3872;-.5843,-1.1557,2.6447;-2.9738,-2.4482,-.0262;-.9744,1.8995,.4594;4.4548,-1.3719,-2.1765;1.6115,-1.7456,.6007;2.4278,-.2247,.986;2.5193,.2988,-1.4949;1.8597,-1.322,-1.8171;-2.9386,-2.0207,-2.1318;-2.7777,-2.681,2.106;-.2019,-1.158,-2.953;-1.6139,-.1064,-3.0255;-.1449,.4335,-2.1988;-.5234,-.0819,2.8466;-1.1511,-1.6248,3.4503;.4378,-1.5443,2.6765;-3.8561,-3.0754,-.0913;-1.4752,1.7632,-.4972;-1.5657,1.4293,1.2425;3.9269,-2.0111,-2.8952;5.4311,-1.8058,-1.9575;4.5913,-.3767,-2.6178; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C13H18ClNO2)] 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9636,3.6747,.7986;3.7409,-1.2901,-.9431;1.4539,1.9936,.5257;.4746,-.0369,.2503;-.7194,-.8419,.1355;1.7769,-.7218,.2655;-1.3179,-1.0433,-1.1174;-1.2334,-1.421,1.3116;2.4416,-.7243,-1.1064;.4351,1.3069,.4162;-2.4574,-1.8572,-1.1734;-2.3668,-2.2287,1.2101;-.7872,-.4264,-2.3872;-.5843,-1.1557,2.6447;-2.9738,-2.4482,-.0262;-.9744,1.8995,.4594;4.4548,-1.3719,-2.1765;1.6115,-1.7456,.6007;2.4278,-.2247,.986;2.5193,.2988,-1.4949;1.8597,-1.322,-1.8171;-2.9386,-2.0207,-2.1318;-2.7777,-2.681,2.106;-.2019,-1.158,-2.953;-1.6139,-.1064,-3.0255;-.1449,.4335,-2.1988;-.5234,-.0819,2.8466;-1.1511,-1.6248,3.4503;.4378,-1.5443,2.6765;-3.8561,-3.0754,-.0913;-1.4752,1.7632,-.4972;-1.5657,1.4293,1.2425;3.9269,-2.0111,-2.8952;5.4311,-1.8058,-1.9575;4.5913,-.3767,-2.6178; oldchk=opt-b3lyp-pople.chk #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 dimethachlor CONF133 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 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 2 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 14.2400000 5.6000000 5.6000000 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 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 507 A 490 A 490 773 507 68 68 1368.0586164017 35 35 35 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 -0.0394384236 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.058018 0.000000 2.957240 4.262659 0.000000 4.018106 3.696443 2.271071 0.000000 4.571512 4.610673 3.593752 1.444522 0.000000 5.208046 2.375093 2.746835 1.471484 2.502521 0.000000 5.104516 5.067808 4.427779 2.469090 1.402995 3.404891 0.000000 5.128532 5.463017 4.415691 2.441119 1.408137 3.262677 2.459576 0.000000 5.880130 1.426520 3.320556 2.486420 3.398175 1.524388 3.773006 4.453909 0.000000 2.776587 4.418162 1.233484 1.354550 2.455333 2.436889 3.308806 3.320662 3.235709 0.000000 6.059881 6.228428 5.745752 3.733213 2.400985 4.613950 1.401431 2.804186 5.028699 4.572172 0.000000 6.081809 6.543823 5.735322 3.714649 2.406706 4.509264 2.814668 1.395484 5.545256 4.580545 2.413930 0.000000 5.196117 4.830623 4.400443 2.949654 2.557568 3.701144 1.508238 3.856087 3.486304 3.515305 2.512013 4.322510 0.000000 5.185089 5.621243 4.308443 2.847130 2.532428 3.380015 3.834599 1.506313 4.838692 3.474192 4.310277 2.527227 5.088582 0.000000 6.497050 6.875296 6.295968 4.216936 2.772946 5.063113 2.430341 2.423650 5.784927 5.090928 1.389971 1.394658 3.800478 3.809775 0.000000 1.807347 5.862988 2.431026 2.427536 2.772187 3.805026 3.356243 3.437854 4.583122 1.529643 4.356403 4.420909 3.680784 3.776536 4.810042 0.000000 7.979892 1.427428 5.256763 4.849088 5.691906 3.681984 5.878200 6.672661 2.370116 5.482286 7.001382 7.664014 5.330687 6.977361 7.808085 6.864828 0.000000 6.004239 2.669293 3.743285 2.082104 2.542898 1.089967 3.467915 2.950323 2.155480 3.276553 4.440238 4.053638 4.052377 3.057434 4.681041 4.471469 3.992057 0.000000 5.171311 2.565321 2.465997 2.095579 3.317945 1.090812 4.373128 3.865384 2.151228 2.577043 5.585040 5.201372 4.664255 3.562417 5.928401 4.045294 3.927632 1.768591 0.000000 5.365411 2.078770 2.844302 2.709095 3.801030 2.165974 4.082594 4.991618 1.097132 3.002016 5.433115 6.130156 3.500690 5.374398 6.314844 4.311290 2.646110 3.065122 2.537156 0.000000 6.307165 2.074543 4.080007 2.800784 3.270287 2.168937 3.265657 4.400669 1.095882 3.732030 4.397516 5.277275 2.851873 5.090093 5.276260 4.857238 2.620282 2.467145 3.063357 1.779257 0.000000 6.702652 6.823721 6.517002 4.610864 3.384562 5.447047 2.147371 3.888974 5.628422 5.380268 1.084820 3.396768 2.689981 5.394996 2.148785 5.093197 7.421958 5.314698 6.461005 5.964457 4.859178 0.000000 6.737607 7.329686 6.500440 4.583910 3.391511 5.288725 3.899138 2.145630 6.433436 5.392681 3.396421 1.084492 5.406908 2.725387 2.153844 5.190803 8.506615 4.733536 5.863858 7.064245 6.224436 4.291912 0.000000 6.165200 4.427497 4.977494 3.460622 3.147457 3.803226 2.151341 4.395455 3.253641 4.222894 2.956908 4.812982 1.094486 5.610809 4.232572 4.646461 4.725780 4.032696 4.827216 3.413658 2.359535 2.984752 5.877787 0.000000 5.416944 5.866086 5.141229 3.885546 3.366390 4.765114 2.146224 4.547841 4.528979 4.247458 2.684592 4.796965 1.092332 5.857676 4.040934 4.071501 6.257033 5.122433 5.695699 4.426054 3.873454 2.493659 5.857918 1.762024 0.000000 4.490006 4.432495 3.523205 2.569730 2.721331 3.331778 2.174084 4.116687 3.037098 2.817355 3.412739 4.862636 1.089739 5.116548 4.585621 3.146969 4.941328 3.958674 4.146697 2.758888 2.691843 3.719290 5.929923 1.762086 1.769989 0.000000 4.301204 5.831469 3.688361 2.781815 2.822405 3.516096 4.155502 2.157148 4.982939 2.958775 4.801233 3.268766 5.251745 1.094285 4.456097 3.134969 7.188733 3.517101 3.491661 5.315176 5.382109 5.863100 3.519295 5.907332 5.972493 5.085783 0.000000 5.928838 6.583768 5.332145 3.924779 3.433279 4.419467 4.607527 2.149970 5.872087 4.507375 4.810264 2.619390 5.970347 1.090958 4.010790 4.625705 7.946748 3.970777 4.565225 6.451851 6.074726 5.874622 2.359769 6.490094 6.667462 6.096046 1.771673 0.000000 5.720905 4.906765 4.263195 2.856516 2.879091 2.877936 4.210294 2.161271 4.358572 3.638419 4.827143 3.238007 5.328338 1.093980 4.445320 4.332390 6.302133 2.393101 2.925549 5.012919 4.718404 5.894607 3.457910 5.678864 6.228086 5.293387 1.758276 1.769191 0.000000 7.397467 7.850315 7.366931 5.301332 3.857380 6.115356 3.409500 3.403522 6.798445 6.154403 2.147384 2.151413 4.659041 4.677176 1.084435 5.775595 8.736149 5.669407 6.983855 7.348506 6.222812 2.473328 2.479285 5.021865 4.738317 5.525172 5.357148 4.686623 5.333175 0.000000 2.365244 6.060471 3.111098 2.756964 2.785307 4.163271 2.878556 3.670029 4.679765 2.166046 3.811778 4.432283 2.973245 4.380115 4.494910 1.088292 6.914736 4.800548 4.624379 4.369876 4.731015 4.374011 5.312659 4.023184 3.147581 2.536442 3.935860 5.212090 4.967023 5.407956 0.000000 2.366697 6.350805 3.154428 2.701328 2.664618 4.093285 3.427014 2.870447 5.119969 2.168231 4.175290 3.744865 4.150285 3.100311 4.316021 1.088118 7.468805 4.537337 4.330107 5.045663 5.353955 5.017321 4.371441 5.114368 4.536146 3.854003 2.437898 3.791275 3.861746 5.226644 1.773732 0.000000 8.359987 2.089226 5.818524 5.070501 5.669175 4.034163 5.621824 6.683828 2.657385 5.845197 6.614157 7.517395 4.999168 7.195358 7.486116 7.111145 1.097097 4.201467 4.527903 3.045922 2.431100 6.907868 8.391205 4.216389 5.860447 4.800034 7.516285 8.136351 6.590478 8.340818 7.012727 7.689328 0.000000 8.861410 2.037570 6.034853 5.707068 6.567956 4.412488 6.843697 7.433084 3.291080 6.346878 7.927527 8.427352 6.383917 7.601883 8.647871 7.784661 1.090629 4.597520 4.492663 3.622415 3.606740 8.374337 9.201254 5.756847 7.325310 6.013679 7.842665 8.520729 6.817250 9.557558 7.909951 8.346367 1.784380 0.000000 7.677456 2.088515 5.034195 5.028827 6.000011 4.043911 6.133060 7.103358 2.650765 5.414189 7.345905 8.154635 5.383673 7.422137 8.260686 6.754807 1.097149 4.594736 4.206101 2.451652 2.999380 7.722667 9.051333 4.868020 6.224456 4.823240 7.490440 8.447168 6.829618 9.220893 6.773404 7.488191 1.785929 1.784192 0.000000 C13H18ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0465,-3.412,-.4635;-3.9136,.2171,.5955;-.6045,-2.4655,.4429;-.2502,-.2233,.3745;.619,.8953,.0915;-1.5722,.053,.9586;.664,1.4465,-1.1979;1.3883,1.4106,1.1524;-2.6735,.0753,-.0951;.133,-1.5094,.1908;1.5032,2.5491,-1.4077;2.2068,2.5125,.9012;-.1463,.905,-2.3489;1.3401,.7724,2.516;2.2617,3.0808,-.3713;1.5538,-1.6768,-.3508;-5.0262,.2795,-.2966;-1.5194,1.0182,1.4621;-1.7948,-.712,1.7037;-2.6663,-.8562,-.6747;-2.5315,.9145,-.7855;1.557,2.9864,-2.399;2.8079,2.9211,1.706;-1.0389,1.5174,-2.5106;.4402,.9339,-3.2699;-.4767,-.1202,-2.1831;1.5877,-.2922,2.4616;2.0463,1.2548,3.1932;.3415,.8452,2.9567;2.9042,3.935,-.5545;1.6317,-1.2601,-1.3531;2.2738,-1.1829,.2985;-4.9449,1.1438,-.9674;-5.925,.3797,.313;-5.0975,-.6343,-.8996; 0.3999462 0.3371907 0.2356027 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= 490 RedAO= T EigKep= 1.48D-06 NBF= 490 NBsUse= 488 1.00D-06 EigRej= 3.89D-07 NBFU= 488 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= 503 503 503 503 503 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1171.90037192356 -1171.90037192 1 1.167649074375e+03 -5.486605843556e+03 1.779025383936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324096877 LenY= 11323839321 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. PT221S 2024-09-17T13:06:48.000 -101.54798 -19.13409 -19.10910 -14.35921 -10.29441 -10.23774 -10.21573 -10.21432 -10.20599 -10.20595 -10.19199 -10.19070 -10.17676 -10.17235 -10.17225 -10.16194 -10.16165 -9.46230 -7.22690 -7.21702 -7.21701 -1.05981 -1.03898 -0.95983 -0.86206 -0.86015 -0.78962 -0.77650 -0.75865 -0.71772 -0.69920 -0.68262 -0.66795 -0.62484 -0.61843 -0.58403 -0.55309 -0.52820 -0.50798 -0.49915 -0.48407 -0.47596 -0.47260 -0.46943 -0.45394 -0.43636 -0.42804 -0.42614 -0.41534 -0.41146 -0.41089 -0.40875 -0.40256 -0.40147 -0.37454 -0.37363 -0.36206 -0.35270 -0.34992 -0.34707 -0.33380 -0.31158 -0.30875 -0.28969 -0.27040 -0.26736 -0.25438 -0.24815 -0.02489 -0.01697 -0.00213 0.00351 0.00445 0.01700 0.01965 0.02047 0.03413 0.03567 0.03829 0.04389 0.04877 0.05524 0.06146 0.06573 0.06853 0.07073 0.07086 0.07772 0.07960 0.08611 0.08910 0.09498 0.09964 0.10037 0.10142 0.11045 0.11591 0.12009 0.12385 0.13012 0.13064 0.13479 0.13837 0.14426 0.14890 0.14961 0.15600 0.15809 0.16238 0.16422 0.16823 0.17354 0.17687 0.18193 0.18484 0.18772 0.18944 0.19571 0.19736 0.20251 0.20618 0.20719 0.21013 0.21167 0.21514 0.21896 0.22492 0.22568 0.22772 0.23194 0.23585 0.23876 0.24496 0.24902 0.25554 0.25623 0.26126 0.26230 0.26386 0.26799 0.27078 0.27367 0.28106 0.28441 0.28841 0.29648 0.30338 0.30353 0.30674 0.30963 0.31346 0.31959 0.32403 0.33060 0.33707 0.34195 0.34309 0.35326 0.35862 0.36484 0.37011 0.37523 0.38205 0.38984 0.39626 0.40378 0.40874 0.42289 0.43242 0.43618 0.44417 0.45487 0.46345 0.47183 0.47322 0.47631 0.48361 0.49255 0.50281 0.50711 0.51822 0.52640 0.54203 0.54716 0.55157 0.55979 0.56432 0.56848 0.57019 0.57889 0.58914 0.59362 0.60216 0.60785 0.61581 0.62162 0.63461 0.63780 0.65116 0.65272 0.66307 0.66762 0.67663 0.67844 0.68935 0.69636 0.69997 0.70428 0.70846 0.71443 0.71743 0.72315 0.73019 0.73237 0.73541 0.73834 0.74469 0.75069 0.75709 0.76830 0.77052 0.78155 0.78981 0.80449 0.80824 0.83090 0.84191 0.84785 0.85619 0.86669 0.88182 0.89331 0.90501 0.91257 0.92250 0.92944 0.93935 0.94770 0.95842 0.96065 0.97334 0.98672 0.99463 1.00282 1.00629 1.02678 1.03350 1.04754 1.05411 1.06214 1.07397 1.07980 1.09258 1.10832 1.11419 1.13029 1.13621 1.14809 1.16962 1.17749 1.19571 1.20277 1.21584 1.23492 1.24577 1.25472 1.26691 1.28403 1.31928 1.33810 1.36338 1.36428 1.37428 1.38742 1.40128 1.43334 1.44030 1.45371 1.45692 1.46400 1.47557 1.48659 1.49657 1.50447 1.51112 1.52695 1.53659 1.54913 1.55376 1.56157 1.56751 1.57167 1.57508 1.58557 1.59179 1.59436 1.60500 1.61774 1.61903 1.64138 1.64238 1.64591 1.66023 1.67079 1.67375 1.68968 1.69451 1.70354 1.72313 1.73395 1.74611 1.75924 1.76131 1.76440 1.77331 1.78486 1.80205 1.80557 1.82193 1.83390 1.83897 1.85093 1.86027 1.87895 1.89115 1.90336 1.91485 1.91764 1.93427 1.93962 1.95593 1.96296 1.96774 1.99589 2.02578 2.03772 2.05293 2.05658 2.06951 2.09655 2.10213 2.11635 2.12548 2.13295 2.15923 2.17446 2.18352 2.19289 2.19905 2.21245 2.23696 2.23855 2.24811 2.25271 2.28340 2.30910 2.31382 2.33150 2.33674 2.36073 2.37281 2.41162 2.42051 2.43182 2.45435 2.46527 2.47825 2.48395 2.49662 2.50422 2.51376 2.52148 2.53414 2.53943 2.54293 2.55335 2.55779 2.56373 2.57514 2.59082 2.60176 2.61223 2.62529 2.63427 2.64008 2.65773 2.66913 2.68073 2.69816 2.71580 2.72914 2.74199 2.74477 2.76043 2.77654 2.78788 2.79103 2.80293 2.82302 2.82784 2.83802 2.84781 2.84833 2.87090 2.90068 2.90811 2.91285 2.94442 2.95209 2.96113 2.98783 2.99495 2.99940 3.02260 3.02373 3.04447 3.07727 3.09442 3.13308 3.14238 3.19544 3.20342 3.22197 3.23773 3.26073 3.27297 3.30087 3.33826 3.35805 3.41554 3.42194 3.45483 3.49852 3.58616 3.59605 3.65131 3.67957 3.74669 3.78079 3.78828 3.80307 3.81450 3.82937 3.83101 3.84226 3.86295 3.87312 3.90643 4.00625 4.03272 4.06589 4.10447 4.11410 4.12148 4.14871 4.27132 4.34412 4.36596 4.85588 4.88951 5.00477 5.05623 5.10665 5.24623 5.37493 5.67054 5.77132 9.76772 23.63042 23.80943 23.86237 23.91163 23.91701 23.92742 23.93748 23.95436 23.99651 24.01352 24.08562 24.09790 24.18547 25.86909 25.94754 26.55694 35.61197 49.92168 50.02441 215.76071 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 Cl O O N 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 0.284593 -0.306856 -0.426412 0.387170 -0.453119 -0.313354 0.283649 0.197541 -0.135002 0.260987 -0.260152 -0.368778 -0.649034 -0.525024 -0.211509 -0.790347 -0.259698 0.206541 0.203804 0.178856 0.168080 0.159060 0.156098 0.197734 0.172511 0.165492 0.175041 0.168184 0.186212 0.164167 0.263859 0.254896 0.150897 0.163429 0.150487 0.00000 1.3093 7.8084 -2.4856 8.2984 -104.8798 -130.8653 -102.0011 3.6245 10.7196 0.1398 7.7023 -18.2833 10.5809 3.6245 10.7196 0.1398 -59.7761 66.4274 -1.7568 5.3983 22.3840 -22.9289 8.4434 8.7447 -9.1622 -1.1438 -2952.3306 -2690.0329 -980.3706 11.4634 140.1836 74.0641 -11.9574 0.2870 -7.1588 -943.0887 -711.6405 -570.5843 -0.1310 13.7500 14.2346 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction dimethachlor CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1171.9003719 RMSD=2.578e-09 Dipole=-1.6437407,-2.5625204,-1.1793371 Quadrupole=1.2482116,-13.3281339,12.0799223,-0.9552836,-5.9057227,-3.4877089 PG=C01 [X(C13H18Cl1N1O2)] 0 -0.9636482883 3.6747008932 0.7985944355 0 3.7409082991 -1.2900959796 -0.9431177716 0 1.4539102704 1.9935657287 0.525713227 0 0.4745822691 -0.0369144751 0.2503412141 0 -0.7193656033 -0.8418587091 0.1354684005 0 1.7768892247 -0.7217735696 0.2654790769 0 -1.3178873855 -1.0433192603 -1.1173605655 0 -1.2334018938 -1.4209755793 1.3115801076 0 2.4415938262 -0.7243261408 -1.1063519355 0 0.4351220169 1.3068645006 0.4161953909 0 -2.457370108 -1.8572291092 -1.1733835927 0 -2.3668245926 -2.228703502 1.2100733116 0 -0.7871732921 -0.4264054943 -2.3872196949 0 -0.5843194945 -1.1557241601 2.6447393949 0 -2.9738269228 -2.448249972 -0.0262188463 0 -0.9743899406 1.8994998034 0.4594067252 0 4.4547591988 -1.3719070841 -2.1765176716 0 1.6115279444 -1.7456481431 0.6006880803 0 2.4277737735 -0.2247337053 0.9860152473 0 2.5192813665 0.2987702345 -1.4948578145 0 1.8597234974 -1.3219995543 -1.8171049596 0 -2.9386490959 -2.0207349236 -2.1317524747 0 -2.7777143284 -2.6810186613 2.1060104971 0 -0.2018780453 -1.1579777338 -2.9530201932 0 -1.6138728918 -0.1064310767 -3.0254780811 0 -0.1448726475 0.4335324227 -2.1988355794 0 -0.5234334411 -0.0819385158 2.8465752402 0 -1.1511250203 -1.6247801032 3.4502867202 0 0.4378212721 -1.5443286108 2.6764568493 0 -3.8560993155 -3.0754287079 -0.0913468461 0 -1.475187573 1.7632243182 -0.4971548946 0 -1.5657345084 1.4293311641 1.2425120288 0 3.9268994121 -2.011082324 -2.8951558972 0 5.4311143529 -1.8057675673 -1.9575023813 0 4.5913316958 -0.3767245277 -2.6177607895 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C13H18ClNO2)] 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9636,3.6747,.7986;3.7409,-1.2901,-.9431;1.4539,1.9936,.5257;.4746,-.0369,.2503;-.7194,-.8419,.1355;1.7769,-.7218,.2655;-1.3179,-1.0433,-1.1174;-1.2334,-1.421,1.3116;2.4416,-.7243,-1.1064;.4351,1.3069,.4162;-2.4574,-1.8572,-1.1734;-2.3668,-2.2287,1.2101;-.7872,-.4264,-2.3872;-.5843,-1.1557,2.6447;-2.9738,-2.4482,-.0262;-.9744,1.8995,.4594;4.4548,-1.3719,-2.1765;1.6115,-1.7456,.6007;2.4278,-.2247,.986;2.5193,.2988,-1.4949;1.8597,-1.322,-1.8171;-2.9386,-2.0207,-2.1318;-2.7777,-2.681,2.106;-.2019,-1.158,-2.953;-1.6139,-.1064,-3.0255;-.1449,.4335,-2.1988;-.5234,-.0819,2.8466;-1.1511,-1.6248,3.4503;.4378,-1.5443,2.6765;-3.8561,-3.0754,-.0913;-1.4752,1.7632,-.4972;-1.5657,1.4293,1.2425;3.9269,-2.0111,-2.8952;5.4311,-1.8058,-1.9575;4.5913,-.3767,-2.6178; oldchk=opt-b3lyp-pople.chk #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 dimethachlor CONF133 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 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 2 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 14.2400000 5.6000000 5.6000000 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 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 507 A 490 A 490 773 507 68 68 1368.0586164017 35 35 35 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 -0.0394384236 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.058018 0.000000 2.957240 4.262659 0.000000 4.018106 3.696443 2.271071 0.000000 4.571512 4.610673 3.593752 1.444522 0.000000 5.208046 2.375093 2.746835 1.471484 2.502521 0.000000 5.104516 5.067808 4.427779 2.469090 1.402995 3.404891 0.000000 5.128532 5.463017 4.415691 2.441119 1.408137 3.262677 2.459576 0.000000 5.880130 1.426520 3.320556 2.486420 3.398175 1.524388 3.773006 4.453909 0.000000 2.776587 4.418162 1.233484 1.354550 2.455333 2.436889 3.308806 3.320662 3.235709 0.000000 6.059881 6.228428 5.745752 3.733213 2.400985 4.613950 1.401431 2.804186 5.028699 4.572172 0.000000 6.081809 6.543823 5.735322 3.714649 2.406706 4.509264 2.814668 1.395484 5.545256 4.580545 2.413930 0.000000 5.196117 4.830623 4.400443 2.949654 2.557568 3.701144 1.508238 3.856087 3.486304 3.515305 2.512013 4.322510 0.000000 5.185089 5.621243 4.308443 2.847130 2.532428 3.380015 3.834599 1.506313 4.838692 3.474192 4.310277 2.527227 5.088582 0.000000 6.497050 6.875296 6.295968 4.216936 2.772946 5.063113 2.430341 2.423650 5.784927 5.090928 1.389971 1.394658 3.800478 3.809775 0.000000 1.807347 5.862988 2.431026 2.427536 2.772187 3.805026 3.356243 3.437854 4.583122 1.529643 4.356403 4.420909 3.680784 3.776536 4.810042 0.000000 7.979892 1.427428 5.256763 4.849088 5.691906 3.681984 5.878200 6.672661 2.370116 5.482286 7.001382 7.664014 5.330687 6.977361 7.808085 6.864828 0.000000 6.004239 2.669293 3.743285 2.082104 2.542898 1.089967 3.467915 2.950323 2.155480 3.276553 4.440238 4.053638 4.052377 3.057434 4.681041 4.471469 3.992057 0.000000 5.171311 2.565321 2.465997 2.095579 3.317945 1.090812 4.373128 3.865384 2.151228 2.577043 5.585040 5.201372 4.664255 3.562417 5.928401 4.045294 3.927632 1.768591 0.000000 5.365411 2.078770 2.844302 2.709095 3.801030 2.165974 4.082594 4.991618 1.097132 3.002016 5.433115 6.130156 3.500690 5.374398 6.314844 4.311290 2.646110 3.065122 2.537156 0.000000 6.307165 2.074543 4.080007 2.800784 3.270287 2.168937 3.265657 4.400669 1.095882 3.732030 4.397516 5.277275 2.851873 5.090093 5.276260 4.857238 2.620282 2.467145 3.063357 1.779257 0.000000 6.702652 6.823721 6.517002 4.610864 3.384562 5.447047 2.147371 3.888974 5.628422 5.380268 1.084820 3.396768 2.689981 5.394996 2.148785 5.093197 7.421958 5.314698 6.461005 5.964457 4.859178 0.000000 6.737607 7.329686 6.500440 4.583910 3.391511 5.288725 3.899138 2.145630 6.433436 5.392681 3.396421 1.084492 5.406908 2.725387 2.153844 5.190803 8.506615 4.733536 5.863858 7.064245 6.224436 4.291912 0.000000 6.165200 4.427497 4.977494 3.460622 3.147457 3.803226 2.151341 4.395455 3.253641 4.222894 2.956908 4.812982 1.094486 5.610809 4.232572 4.646461 4.725780 4.032696 4.827216 3.413658 2.359535 2.984752 5.877787 0.000000 5.416944 5.866086 5.141229 3.885546 3.366390 4.765114 2.146224 4.547841 4.528979 4.247458 2.684592 4.796965 1.092332 5.857676 4.040934 4.071501 6.257033 5.122433 5.695699 4.426054 3.873454 2.493659 5.857918 1.762024 0.000000 4.490006 4.432495 3.523205 2.569730 2.721331 3.331778 2.174084 4.116687 3.037098 2.817355 3.412739 4.862636 1.089739 5.116548 4.585621 3.146969 4.941328 3.958674 4.146697 2.758888 2.691843 3.719290 5.929923 1.762086 1.769989 0.000000 4.301204 5.831469 3.688361 2.781815 2.822405 3.516096 4.155502 2.157148 4.982939 2.958775 4.801233 3.268766 5.251745 1.094285 4.456097 3.134969 7.188733 3.517101 3.491661 5.315176 5.382109 5.863100 3.519295 5.907332 5.972493 5.085783 0.000000 5.928838 6.583768 5.332145 3.924779 3.433279 4.419467 4.607527 2.149970 5.872087 4.507375 4.810264 2.619390 5.970347 1.090958 4.010790 4.625705 7.946748 3.970777 4.565225 6.451851 6.074726 5.874622 2.359769 6.490094 6.667462 6.096046 1.771673 0.000000 5.720905 4.906765 4.263195 2.856516 2.879091 2.877936 4.210294 2.161271 4.358572 3.638419 4.827143 3.238007 5.328338 1.093980 4.445320 4.332390 6.302133 2.393101 2.925549 5.012919 4.718404 5.894607 3.457910 5.678864 6.228086 5.293387 1.758276 1.769191 0.000000 7.397467 7.850315 7.366931 5.301332 3.857380 6.115356 3.409500 3.403522 6.798445 6.154403 2.147384 2.151413 4.659041 4.677176 1.084435 5.775595 8.736149 5.669407 6.983855 7.348506 6.222812 2.473328 2.479285 5.021865 4.738317 5.525172 5.357148 4.686623 5.333175 0.000000 2.365244 6.060471 3.111098 2.756964 2.785307 4.163271 2.878556 3.670029 4.679765 2.166046 3.811778 4.432283 2.973245 4.380115 4.494910 1.088292 6.914736 4.800548 4.624379 4.369876 4.731015 4.374011 5.312659 4.023184 3.147581 2.536442 3.935860 5.212090 4.967023 5.407956 0.000000 2.366697 6.350805 3.154428 2.701328 2.664618 4.093285 3.427014 2.870447 5.119969 2.168231 4.175290 3.744865 4.150285 3.100311 4.316021 1.088118 7.468805 4.537337 4.330107 5.045663 5.353955 5.017321 4.371441 5.114368 4.536146 3.854003 2.437898 3.791275 3.861746 5.226644 1.773732 0.000000 8.359987 2.089226 5.818524 5.070501 5.669175 4.034163 5.621824 6.683828 2.657385 5.845197 6.614157 7.517395 4.999168 7.195358 7.486116 7.111145 1.097097 4.201467 4.527903 3.045922 2.431100 6.907868 8.391205 4.216389 5.860447 4.800034 7.516285 8.136351 6.590478 8.340818 7.012727 7.689328 0.000000 8.861410 2.037570 6.034853 5.707068 6.567956 4.412488 6.843697 7.433084 3.291080 6.346878 7.927527 8.427352 6.383917 7.601883 8.647871 7.784661 1.090629 4.597520 4.492663 3.622415 3.606740 8.374337 9.201254 5.756847 7.325310 6.013679 7.842665 8.520729 6.817250 9.557558 7.909951 8.346367 1.784380 0.000000 7.677456 2.088515 5.034195 5.028827 6.000011 4.043911 6.133060 7.103358 2.650765 5.414189 7.345905 8.154635 5.383673 7.422137 8.260686 6.754807 1.097149 4.594736 4.206101 2.451652 2.999380 7.722667 9.051333 4.868020 6.224456 4.823240 7.490440 8.447168 6.829618 9.220893 6.773404 7.488191 1.785929 1.784192 0.000000 C13H18ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0465,-3.412,-.4635;-3.9136,.2171,.5955;-.6045,-2.4655,.4429;-.2502,-.2233,.3745;.619,.8953,.0915;-1.5722,.053,.9586;.664,1.4465,-1.1979;1.3883,1.4106,1.1524;-2.6735,.0753,-.0951;.133,-1.5094,.1908;1.5032,2.5491,-1.4077;2.2068,2.5125,.9012;-.1463,.905,-2.3489;1.3401,.7724,2.516;2.2617,3.0808,-.3713;1.5538,-1.6768,-.3508;-5.0262,.2795,-.2966;-1.5194,1.0182,1.4621;-1.7948,-.712,1.7037;-2.6663,-.8562,-.6747;-2.5315,.9145,-.7855;1.557,2.9864,-2.399;2.8079,2.9211,1.706;-1.0389,1.5174,-2.5106;.4402,.9339,-3.2699;-.4767,-.1202,-2.1831;1.5877,-.2922,2.4616;2.0463,1.2548,3.1932;.3415,.8452,2.9567;2.9042,3.935,-.5545;1.6317,-1.2601,-1.3531;2.2738,-1.1829,.2985;-4.9449,1.1438,-.9674;-5.925,.3797,.313;-5.0975,-.6343,-.8996; 0.3999462 0.3371907 0.2356027 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= 490 RedAO= T EigKep= 1.48D-06 NBF= 490 NBsUse= 488 1.00D-06 EigRej= 3.89D-07 NBFU= 488 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= 503 503 503 503 503 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1171.90037192356 -1171.90037192 1 1.167649074375e+03 -5.486605843556e+03 1.779025383936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324096877 LenY= 11323839321 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1183 242.24 0.0115 0.000 67 69 -0.10592 67 70 -0.40776 68 69 0.54633 -1171.71227801 2 Singlet-A 5.5770 222.31 0.0288 0.000 65 69 0.15646 66 69 -0.40220 67 69 0.48694 68 70 0.22022 3 Singlet-A 5.6823 218.19 0.0024 0.000 64 71 0.17446 65 69 -0.16059 66 69 0.46550 67 69 0.24940 67 71 0.22886 68 69 0.10860 68 70 0.27109 4 Singlet-A 5.7922 214.05 0.0263 0.000 64 69 0.11692 64 71 0.28785 66 69 -0.12807 66 71 0.16717 67 71 0.41719 67 72 -0.10525 67 73 0.10222 68 70 -0.34262 5 Singlet-A 5.9432 208.61 0.0333 0.000 65 70 -0.18044 66 70 0.48694 67 70 -0.27553 68 69 -0.18103 68 71 -0.32671 6 Singlet-A 5.9626 207.94 0.0201 0.000 65 70 -0.12621 66 70 0.34031 67 69 -0.12077 68 71 0.56665 68 72 -0.10171 7 Singlet-A 6.0946 203.43 0.1077 0.000 65 69 -0.11807 66 69 -0.14047 67 69 -0.17317 67 72 -0.13250 68 70 0.20444 68 72 0.22579 68 73 0.53333 8 Singlet-A 6.1143 202.78 0.0504 0.000 65 69 0.53206 66 69 0.25035 67 69 0.10112 67 72 0.10003 68 70 -0.14220 68 72 0.14398 68 73 0.25259 9 Singlet-A 6.1357 202.07 0.3002 0.000 64 71 0.15908 65 69 0.34776 66 71 0.12090 67 69 -0.26161 67 72 -0.23143 68 70 0.32561 68 73 -0.21398 10 Singlet-A 6.2110 199.62 0.1321 0.000 66 70 0.19374 67 70 0.28235 68 69 0.25877 68 72 0.48781 68 73 -0.23615 PT10505.300S 2024-09-17T13:28:49.000 -101.54798 -19.13409 -19.10910 -14.35921 -10.29441 -10.23774 -10.21573 -10.21432 -10.20599 -10.20595 -10.19199 -10.19070 -10.17676 -10.17235 -10.17225 -10.16194 -10.16165 -9.46230 -7.22690 -7.21702 -7.21701 -1.05981 -1.03898 -0.95983 -0.86206 -0.86015 -0.78962 -0.77650 -0.75865 -0.71772 -0.69920 -0.68262 -0.66795 -0.62484 -0.61843 -0.58403 -0.55309 -0.52820 -0.50798 -0.49915 -0.48407 -0.47596 -0.47260 -0.46943 -0.45394 -0.43636 -0.42804 -0.42614 -0.41534 -0.41146 -0.41089 -0.40875 -0.40256 -0.40147 -0.37454 -0.37363 -0.36206 -0.35270 -0.34992 -0.34707 -0.33380 -0.31158 -0.30875 -0.28969 -0.27040 -0.26736 -0.25438 -0.24815 -0.02489 -0.01697 -0.00213 0.00351 0.00445 0.01700 0.01965 0.02047 0.03413 0.03567 0.03829 0.04389 0.04877 0.05524 0.06146 0.06573 0.06853 0.07073 0.07086 0.07772 0.07960 0.08611 0.08910 0.09498 0.09964 0.10037 0.10142 0.11045 0.11591 0.12009 0.12385 0.13012 0.13064 0.13479 0.13837 0.14426 0.14890 0.14961 0.15600 0.15809 0.16238 0.16422 0.16823 0.17354 0.17687 0.18193 0.18484 0.18772 0.18944 0.19571 0.19736 0.20251 0.20618 0.20719 0.21013 0.21167 0.21514 0.21896 0.22492 0.22568 0.22772 0.23194 0.23585 0.23876 0.24496 0.24902 0.25554 0.25623 0.26126 0.26230 0.26386 0.26799 0.27078 0.27367 0.28106 0.28441 0.28841 0.29648 0.30338 0.30353 0.30674 0.30963 0.31346 0.31959 0.32403 0.33060 0.33707 0.34195 0.34309 0.35326 0.35862 0.36484 0.37011 0.37523 0.38205 0.38984 0.39626 0.40378 0.40874 0.42289 0.43242 0.43618 0.44417 0.45487 0.46345 0.47183 0.47322 0.47631 0.48361 0.49255 0.50281 0.50711 0.51822 0.52640 0.54203 0.54716 0.55157 0.55979 0.56432 0.56848 0.57019 0.57889 0.58914 0.59362 0.60216 0.60785 0.61581 0.62162 0.63461 0.63780 0.65116 0.65272 0.66307 0.66762 0.67663 0.67844 0.68935 0.69636 0.69997 0.70428 0.70846 0.71443 0.71743 0.72315 0.73019 0.73237 0.73541 0.73834 0.74469 0.75069 0.75709 0.76830 0.77052 0.78155 0.78981 0.80449 0.80824 0.83090 0.84191 0.84785 0.85619 0.86669 0.88182 0.89331 0.90501 0.91257 0.92250 0.92944 0.93935 0.94770 0.95842 0.96065 0.97334 0.98672 0.99463 1.00282 1.00629 1.02678 1.03350 1.04754 1.05411 1.06214 1.07397 1.07980 1.09258 1.10832 1.11419 1.13029 1.13621 1.14809 1.16962 1.17749 1.19571 1.20277 1.21584 1.23492 1.24577 1.25472 1.26691 1.28403 1.31928 1.33810 1.36338 1.36428 1.37428 1.38742 1.40128 1.43334 1.44030 1.45371 1.45692 1.46400 1.47557 1.48659 1.49657 1.50447 1.51112 1.52695 1.53659 1.54913 1.55376 1.56157 1.56751 1.57167 1.57508 1.58557 1.59179 1.59436 1.60500 1.61774 1.61903 1.64138 1.64238 1.64591 1.66023 1.67079 1.67375 1.68968 1.69451 1.70354 1.72313 1.73395 1.74611 1.75924 1.76131 1.76440 1.77331 1.78486 1.80205 1.80557 1.82193 1.83390 1.83897 1.85093 1.86027 1.87895 1.89115 1.90336 1.91485 1.91764 1.93427 1.93962 1.95593 1.96296 1.96774 1.99589 2.02578 2.03772 2.05293 2.05658 2.06951 2.09655 2.10213 2.11635 2.12548 2.13295 2.15923 2.17446 2.18352 2.19289 2.19905 2.21245 2.23696 2.23855 2.24811 2.25271 2.28340 2.30910 2.31382 2.33150 2.33674 2.36073 2.37281 2.41162 2.42051 2.43182 2.45435 2.46527 2.47825 2.48395 2.49662 2.50422 2.51376 2.52148 2.53414 2.53943 2.54293 2.55335 2.55779 2.56373 2.57514 2.59082 2.60176 2.61223 2.62529 2.63427 2.64008 2.65773 2.66913 2.68073 2.69816 2.71580 2.72914 2.74199 2.74477 2.76043 2.77654 2.78788 2.79103 2.80293 2.82302 2.82784 2.83802 2.84781 2.84833 2.87090 2.90068 2.90811 2.91285 2.94442 2.95209 2.96113 2.98783 2.99495 2.99940 3.02260 3.02373 3.04447 3.07727 3.09442 3.13308 3.14238 3.19544 3.20342 3.22197 3.23773 3.26073 3.27297 3.30087 3.33826 3.35805 3.41554 3.42194 3.45483 3.49852 3.58616 3.59605 3.65131 3.67957 3.74669 3.78079 3.78828 3.80307 3.81450 3.82937 3.83101 3.84226 3.86295 3.87312 3.90643 4.00625 4.03272 4.06589 4.10447 4.11410 4.12148 4.14871 4.27132 4.34412 4.36596 4.85588 4.88951 5.00477 5.05623 5.10665 5.24623 5.37493 5.67054 5.77132 9.76772 23.63042 23.80943 23.86237 23.91163 23.91701 23.92742 23.93748 23.95436 23.99651 24.01352 24.08562 24.09790 24.18547 25.86909 25.94754 26.55694 35.61197 49.92168 50.02441 215.76071 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 Cl O O N 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 0.284593 -0.306856 -0.426412 0.387170 -0.453119 -0.313354 0.283649 0.197541 -0.135002 0.260987 -0.260152 -0.368778 -0.649034 -0.525024 -0.211509 -0.790347 -0.259698 0.206541 0.203804 0.178856 0.168080 0.159060 0.156098 0.197734 0.172511 0.165492 0.175041 0.168184 0.186212 0.164167 0.263859 0.254896 0.150897 0.163429 0.150487 -0.00000 1.3093 7.8084 -2.4856 8.2984 -104.8798 -130.8653 -102.0011 3.6245 10.7196 0.1398 7.7023 -18.2833 10.5809 3.6245 10.7196 0.1398 -59.7761 66.4274 -1.7568 5.3983 22.3840 -22.9289 8.4434 8.7447 -9.1622 -1.1438 -2952.3306 -2690.0329 -980.3706 11.4634 140.1836 74.0641 -11.9574 0.2870 -7.1588 -943.0887 -711.6405 -570.5843 -0.1310 13.7500 14.2346 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-17T00:00:00.000 0 Electronicspectrum dimethachlor CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1171.9003719 RMSD=2.848e-09 PG=C01 [X(C13H18Cl1N1O2)] 0 -0.9636482883 3.6747008932 0.7985944355 0 3.7409082991 -1.2900959796 -0.9431177716 0 1.4539102704 1.9935657287 0.525713227 0 0.4745822691 -0.0369144751 0.2503412141 0 -0.7193656033 -0.8418587091 0.1354684005 0 1.7768892247 -0.7217735696 0.2654790769 0 -1.3178873855 -1.0433192603 -1.1173605655 0 -1.2334018938 -1.4209755793 1.3115801076 0 2.4415938262 -0.7243261408 -1.1063519355 0 0.4351220169 1.3068645006 0.4161953909 0 -2.457370108 -1.8572291092 -1.1733835927 0 -2.3668245926 -2.228703502 1.2100733116 0 -0.7871732921 -0.4264054943 -2.3872196949 0 -0.5843194945 -1.1557241601 2.6447393949 0 -2.9738269228 -2.448249972 -0.0262188463 0 -0.9743899406 1.8994998034 0.4594067252 0 4.4547591988 -1.3719070841 -2.1765176716 0 1.6115279444 -1.7456481431 0.6006880803 0 2.4277737735 -0.2247337053 0.9860152473 0 2.5192813665 0.2987702345 -1.4948578145 0 1.8597234974 -1.3219995543 -1.8171049596 0 -2.9386490959 -2.0207349236 -2.1317524747 0 -2.7777143284 -2.6810186613 2.1060104971 0 -0.2018780453 -1.1579777338 -2.9530201932 0 -1.6138728918 -0.1064310767 -3.0254780811 0 -0.1448726475 0.4335324227 -2.1988355794 0 -0.5234334411 -0.0819385158 2.8465752402 0 -1.1511250203 -1.6247801032 3.4502867202 0 0.4378212721 -1.5443286108 2.6764568493 0 -3.8560993155 -3.0754287079 -0.0913468461 0 -1.475187573 1.7632243182 -0.4971548946 0 -1.5657345084 1.4293311641 1.2425120288 0 3.9268994121 -2.011082324 -2.8951558972 0 5.4311143529 -1.8057675673 -1.9575023813 0 4.5913316958 -0.3767245277 -2.6177607895 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C13H18ClNO2)] 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9636,3.6747,.7986;3.7409,-1.2901,-.9431;1.4539,1.9936,.5257;.4746,-.0369,.2503;-.7194,-.8419,.1355;1.7769,-.7218,.2655;-1.3179,-1.0433,-1.1174;-1.2334,-1.421,1.3116;2.4416,-.7243,-1.1064;.4351,1.3069,.4162;-2.4574,-1.8572,-1.1734;-2.3668,-2.2287,1.2101;-.7872,-.4264,-2.3872;-.5843,-1.1557,2.6447;-2.9738,-2.4482,-.0262;-.9744,1.8995,.4594;4.4548,-1.3719,-2.1765;1.6115,-1.7456,.6007;2.4278,-.2247,.986;2.5193,.2988,-1.4949;1.8597,-1.322,-1.8171;-2.9386,-2.0207,-2.1318;-2.7777,-2.681,2.106;-.2019,-1.158,-2.953;-1.6139,-.1064,-3.0255;-.1449,.4335,-2.1988;-.5234,-.0819,2.8466;-1.1511,-1.6248,3.4503;.4378,-1.5443,2.6765;-3.8561,-3.0754,-.0913;-1.4752,1.7632,-.4972;-1.5657,1.4293,1.2425;3.9269,-2.0111,-2.8952;5.4311,-1.8058,-1.9575;4.5913,-.3767,-2.6178; oldchk=opt-b3lyp-pople.chk #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 dimethachlor CONF133 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 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 2 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 14.2400000 5.6000000 5.6000000 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 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 935 A 833 A 833 1201 935 68 68 1368.0586164017 35 35 35 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 -0.0394384236 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.058018 0.000000 2.957240 4.262659 0.000000 4.018106 3.696443 2.271071 0.000000 4.571512 4.610673 3.593752 1.444522 0.000000 5.208046 2.375093 2.746835 1.471484 2.502521 0.000000 5.104516 5.067808 4.427779 2.469090 1.402995 3.404891 0.000000 5.128532 5.463017 4.415691 2.441119 1.408137 3.262677 2.459576 0.000000 5.880130 1.426520 3.320556 2.486420 3.398175 1.524388 3.773006 4.453909 0.000000 2.776587 4.418162 1.233484 1.354550 2.455333 2.436889 3.308806 3.320662 3.235709 0.000000 6.059881 6.228428 5.745752 3.733213 2.400985 4.613950 1.401431 2.804186 5.028699 4.572172 0.000000 6.081809 6.543823 5.735322 3.714649 2.406706 4.509264 2.814668 1.395484 5.545256 4.580545 2.413930 0.000000 5.196117 4.830623 4.400443 2.949654 2.557568 3.701144 1.508238 3.856087 3.486304 3.515305 2.512013 4.322510 0.000000 5.185089 5.621243 4.308443 2.847130 2.532428 3.380015 3.834599 1.506313 4.838692 3.474192 4.310277 2.527227 5.088582 0.000000 6.497050 6.875296 6.295968 4.216936 2.772946 5.063113 2.430341 2.423650 5.784927 5.090928 1.389971 1.394658 3.800478 3.809775 0.000000 1.807347 5.862988 2.431026 2.427536 2.772187 3.805026 3.356243 3.437854 4.583122 1.529643 4.356403 4.420909 3.680784 3.776536 4.810042 0.000000 7.979892 1.427428 5.256763 4.849088 5.691906 3.681984 5.878200 6.672661 2.370116 5.482286 7.001382 7.664014 5.330687 6.977361 7.808085 6.864828 0.000000 6.004239 2.669293 3.743285 2.082104 2.542898 1.089967 3.467915 2.950323 2.155480 3.276553 4.440238 4.053638 4.052377 3.057434 4.681041 4.471469 3.992057 0.000000 5.171311 2.565321 2.465997 2.095579 3.317945 1.090812 4.373128 3.865384 2.151228 2.577043 5.585040 5.201372 4.664255 3.562417 5.928401 4.045294 3.927632 1.768591 0.000000 5.365411 2.078770 2.844302 2.709095 3.801030 2.165974 4.082594 4.991618 1.097132 3.002016 5.433115 6.130156 3.500690 5.374398 6.314844 4.311290 2.646110 3.065122 2.537156 0.000000 6.307165 2.074543 4.080007 2.800784 3.270287 2.168937 3.265657 4.400669 1.095882 3.732030 4.397516 5.277275 2.851873 5.090093 5.276260 4.857238 2.620282 2.467145 3.063357 1.779257 0.000000 6.702652 6.823721 6.517002 4.610864 3.384562 5.447047 2.147371 3.888974 5.628422 5.380268 1.084820 3.396768 2.689981 5.394996 2.148785 5.093197 7.421958 5.314698 6.461005 5.964457 4.859178 0.000000 6.737607 7.329686 6.500440 4.583910 3.391511 5.288725 3.899138 2.145630 6.433436 5.392681 3.396421 1.084492 5.406908 2.725387 2.153844 5.190803 8.506615 4.733536 5.863858 7.064245 6.224436 4.291912 0.000000 6.165200 4.427497 4.977494 3.460622 3.147457 3.803226 2.151341 4.395455 3.253641 4.222894 2.956908 4.812982 1.094486 5.610809 4.232572 4.646461 4.725780 4.032696 4.827216 3.413658 2.359535 2.984752 5.877787 0.000000 5.416944 5.866086 5.141229 3.885546 3.366390 4.765114 2.146224 4.547841 4.528979 4.247458 2.684592 4.796965 1.092332 5.857676 4.040934 4.071501 6.257033 5.122433 5.695699 4.426054 3.873454 2.493659 5.857918 1.762024 0.000000 4.490006 4.432495 3.523205 2.569730 2.721331 3.331778 2.174084 4.116687 3.037098 2.817355 3.412739 4.862636 1.089739 5.116548 4.585621 3.146969 4.941328 3.958674 4.146697 2.758888 2.691843 3.719290 5.929923 1.762086 1.769989 0.000000 4.301204 5.831469 3.688361 2.781815 2.822405 3.516096 4.155502 2.157148 4.982939 2.958775 4.801233 3.268766 5.251745 1.094285 4.456097 3.134969 7.188733 3.517101 3.491661 5.315176 5.382109 5.863100 3.519295 5.907332 5.972493 5.085783 0.000000 5.928838 6.583768 5.332145 3.924779 3.433279 4.419467 4.607527 2.149970 5.872087 4.507375 4.810264 2.619390 5.970347 1.090958 4.010790 4.625705 7.946748 3.970777 4.565225 6.451851 6.074726 5.874622 2.359769 6.490094 6.667462 6.096046 1.771673 0.000000 5.720905 4.906765 4.263195 2.856516 2.879091 2.877936 4.210294 2.161271 4.358572 3.638419 4.827143 3.238007 5.328338 1.093980 4.445320 4.332390 6.302133 2.393101 2.925549 5.012919 4.718404 5.894607 3.457910 5.678864 6.228086 5.293387 1.758276 1.769191 0.000000 7.397467 7.850315 7.366931 5.301332 3.857380 6.115356 3.409500 3.403522 6.798445 6.154403 2.147384 2.151413 4.659041 4.677176 1.084435 5.775595 8.736149 5.669407 6.983855 7.348506 6.222812 2.473328 2.479285 5.021865 4.738317 5.525172 5.357148 4.686623 5.333175 0.000000 2.365244 6.060471 3.111098 2.756964 2.785307 4.163271 2.878556 3.670029 4.679765 2.166046 3.811778 4.432283 2.973245 4.380115 4.494910 1.088292 6.914736 4.800548 4.624379 4.369876 4.731015 4.374011 5.312659 4.023184 3.147581 2.536442 3.935860 5.212090 4.967023 5.407956 0.000000 2.366697 6.350805 3.154428 2.701328 2.664618 4.093285 3.427014 2.870447 5.119969 2.168231 4.175290 3.744865 4.150285 3.100311 4.316021 1.088118 7.468805 4.537337 4.330107 5.045663 5.353955 5.017321 4.371441 5.114368 4.536146 3.854003 2.437898 3.791275 3.861746 5.226644 1.773732 0.000000 8.359987 2.089226 5.818524 5.070501 5.669175 4.034163 5.621824 6.683828 2.657385 5.845197 6.614157 7.517395 4.999168 7.195358 7.486116 7.111145 1.097097 4.201467 4.527903 3.045922 2.431100 6.907868 8.391205 4.216389 5.860447 4.800034 7.516285 8.136351 6.590478 8.340818 7.012727 7.689328 0.000000 8.861410 2.037570 6.034853 5.707068 6.567956 4.412488 6.843697 7.433084 3.291080 6.346878 7.927527 8.427352 6.383917 7.601883 8.647871 7.784661 1.090629 4.597520 4.492663 3.622415 3.606740 8.374337 9.201254 5.756847 7.325310 6.013679 7.842665 8.520729 6.817250 9.557558 7.909951 8.346367 1.784380 0.000000 7.677456 2.088515 5.034195 5.028827 6.000011 4.043911 6.133060 7.103358 2.650765 5.414189 7.345905 8.154635 5.383673 7.422137 8.260686 6.754807 1.097149 4.594736 4.206101 2.451652 2.999380 7.722667 9.051333 4.868020 6.224456 4.823240 7.490440 8.447168 6.829618 9.220893 6.773404 7.488191 1.785929 1.784192 0.000000 C13H18ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;1;4;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0465,-3.412,-.4635;-3.9136,.2171,.5955;-.6045,-2.4655,.4429;-.2502,-.2233,.3745;.619,.8953,.0915;-1.5722,.053,.9586;.664,1.4465,-1.1979;1.3883,1.4106,1.1524;-2.6735,.0753,-.0951;.133,-1.5094,.1908;1.5032,2.5491,-1.4077;2.2068,2.5125,.9012;-.1463,.905,-2.3489;1.3401,.7724,2.516;2.2617,3.0808,-.3713;1.5538,-1.6768,-.3508;-5.0262,.2795,-.2966;-1.5194,1.0182,1.4621;-1.7948,-.712,1.7037;-2.6663,-.8562,-.6747;-2.5315,.9145,-.7855;1.557,2.9864,-2.399;2.8079,2.9211,1.706;-1.0389,1.5174,-2.5106;.4402,.9339,-3.2699;-.4767,-.1202,-2.1831;1.5877,-.2922,2.4616;2.0463,1.2548,3.1932;.3415,.8452,2.9567;2.9042,3.935,-.5545;1.6317,-1.2601,-1.3531;2.2738,-1.1829,.2985;-4.9449,1.1438,-.9674;-5.925,.3797,.313;-5.0975,-.6343,-.8996; 0.3999462 0.3371907 0.2356027 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= 833 RedAO= T EigKep= 1.98D-06 NBF= 833 NBsUse= 829 1.00D-06 EigRej= 8.69D-07 NBFU= 829 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= 923 923 923 923 923 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1171.90515623787 -1171.95128171273 -0.046125474856 -1171.95128879159 -0.000007078857 -1171.95149209577 -0.000203304182 -1171.95151458037 -0.000022484600 -1171.95151821069 -0.000003630317 -1171.95151853645 -0.000000325763 -1171.95151855610 -0.000000019650 -1171.95151855742 -0.000000001320 -1171.95151855739 0.000000000027 -1171.95151855745 -0.000000000058 -1171.95151856 11 1.167448763323e+03 -5.486676752412e+03 1.779245457209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322856121 LenY= 11321980961 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. PT8218.200S 2024-09-17T13:46:41.000 -101.54664 -19.13412 -19.10773 -14.35765 -10.29108 -10.23542 -10.21398 -10.21257 -10.20418 -10.20407 -10.19054 -10.18926 -10.17526 -10.17095 -10.17084 -10.16060 -10.16027 -9.46101 -7.22491 -7.21611 -7.21609 -1.05591 -1.03637 -0.95714 -0.86016 -0.85760 -0.78824 -0.77476 -0.75694 -0.71607 -0.69782 -0.68147 -0.66651 -0.62315 -0.61715 -0.58268 -0.55164 -0.52654 -0.50650 -0.49780 -0.48307 -0.47471 -0.47120 -0.46797 -0.45278 -0.43510 -0.42725 -0.42536 -0.41394 -0.41104 -0.40948 -0.40751 -0.40142 -0.40075 -0.37384 -0.37254 -0.36125 -0.35236 -0.34874 -0.34596 -0.33340 -0.31117 -0.30840 -0.28871 -0.27015 -0.26662 -0.25373 -0.24788 -0.02485 -0.01736 -0.00184 0.00245 0.00382 0.01602 0.01890 0.01911 0.03297 0.03466 0.03690 0.04261 0.04764 0.05418 0.05926 0.06432 0.06691 0.06864 0.06940 0.07579 0.07821 0.08428 0.08724 0.09239 0.09796 0.09877 0.10125 0.10831 0.11286 0.11790 0.12199 0.12534 0.12799 0.13144 0.13620 0.14116 0.14509 0.14634 0.15310 0.15503 0.15718 0.16126 0.16451 0.16992 0.17413 0.17492 0.18146 0.18196 0.18576 0.19005 0.19305 0.19677 0.19934 0.19992 0.20348 0.20495 0.20819 0.21140 0.21791 0.21953 0.22212 0.22604 0.23065 0.23169 0.23782 0.23908 0.24639 0.24941 0.25184 0.25498 0.25706 0.25927 0.26236 0.26496 0.27072 0.27489 0.27834 0.28694 0.28913 0.29125 0.29257 0.29675 0.30408 0.30687 0.31016 0.31233 0.32191 0.32358 0.33046 0.33114 0.33609 0.33843 0.34070 0.34394 0.34595 0.35013 0.35782 0.36131 0.36768 0.37079 0.37471 0.37587 0.38157 0.38916 0.38982 0.39597 0.39651 0.40337 0.41138 0.41883 0.42071 0.42546 0.43205 0.43333 0.43520 0.44300 0.44977 0.45474 0.45740 0.46587 0.46717 0.47332 0.47469 0.47832 0.48345 0.49153 0.49962 0.50927 0.51171 0.51412 0.51806 0.52305 0.52771 0.53150 0.53419 0.54296 0.54828 0.55288 0.55843 0.56434 0.57014 0.57617 0.58029 0.58254 0.58558 0.58737 0.59547 0.59797 0.60395 0.60930 0.61233 0.61765 0.62252 0.62960 0.63181 0.63981 0.64558 0.64813 0.65161 0.65358 0.65798 0.66286 0.66608 0.66970 0.67394 0.68326 0.68884 0.68955 0.69918 0.69933 0.70511 0.71760 0.71875 0.72083 0.72738 0.73710 0.73993 0.74557 0.75595 0.76061 0.77137 0.77409 0.78116 0.78557 0.79214 0.79288 0.80253 0.81112 0.81518 0.82919 0.83104 0.83599 0.84104 0.84868 0.85424 0.86133 0.87163 0.87546 0.87917 0.89300 0.89609 0.91442 0.91668 0.92415 0.92698 0.93451 0.93918 0.94959 0.95668 0.96795 0.97788 0.98279 0.98891 0.99427 0.99894 1.00363 1.01800 1.02245 1.02966 1.03466 1.03594 1.04048 1.04594 1.05335 1.05984 1.07131 1.07770 1.08577 1.09394 1.10094 1.10423 1.10856 1.11411 1.11695 1.12115 1.12720 1.13245 1.13834 1.14297 1.14533 1.15249 1.16268 1.16444 1.17278 1.17328 1.17585 1.18573 1.18798 1.19052 1.19132 1.19371 1.20460 1.20973 1.21686 1.21943 1.22719 1.24324 1.24510 1.24727 1.25375 1.25625 1.26100 1.26279 1.26829 1.27714 1.28001 1.29398 1.29669 1.30648 1.30976 1.31559 1.31884 1.32443 1.33004 1.33485 1.34242 1.34713 1.35299 1.36101 1.37042 1.37315 1.37916 1.38195 1.38607 1.39762 1.40358 1.40839 1.41374 1.41952 1.42793 1.43444 1.44966 1.45491 1.46110 1.46862 1.47330 1.47907 1.48421 1.49816 1.49904 1.50629 1.50863 1.51650 1.52413 1.52871 1.53676 1.54233 1.54605 1.56003 1.56658 1.58043 1.58459 1.59344 1.60748 1.61335 1.62560 1.63898 1.64256 1.65841 1.67306 1.67887 1.68695 1.69693 1.69800 1.70820 1.72710 1.73519 1.74538 1.75666 1.75848 1.76440 1.76868 1.79113 1.80451 1.81359 1.81542 1.83395 1.84366 1.85583 1.86386 1.88276 1.89262 1.90247 1.91431 1.92630 1.93367 1.94842 1.96478 1.96803 1.99172 1.99505 2.00805 2.01342 2.01826 2.03176 2.05230 2.05533 2.05860 2.07608 2.08438 2.08848 2.09659 2.10001 2.10960 2.11114 2.12094 2.12974 2.13416 2.14750 2.15795 2.15945 2.18271 2.18589 2.18999 2.20995 2.22814 2.22944 2.23748 2.24334 2.25518 2.27233 2.29112 2.29395 2.30389 2.31003 2.33084 2.33432 2.35386 2.35953 2.40333 2.41392 2.42284 2.43172 2.44863 2.46437 2.47662 2.47909 2.50098 2.50616 2.52287 2.53893 2.56527 2.59485 2.62133 2.63319 2.64848 2.67113 2.68766 2.70908 2.73085 2.74341 2.75310 2.75863 2.76529 2.77701 2.80031 2.80110 2.80845 2.81866 2.82718 2.83054 2.84375 2.84710 2.85889 2.86641 2.87916 2.89863 2.90286 2.91004 2.92668 2.93392 2.93636 2.94466 2.94695 2.95533 2.97968 2.98297 2.98895 2.99907 3.00681 3.01763 3.02683 3.04042 3.05080 3.05405 3.06373 3.07302 3.09506 3.10032 3.10415 3.11575 3.12480 3.12877 3.14309 3.15663 3.16258 3.17242 3.18040 3.20655 3.21160 3.21733 3.22614 3.23035 3.23743 3.24818 3.25710 3.26575 3.27257 3.27760 3.29079 3.29656 3.30105 3.30837 3.32420 3.32693 3.33264 3.34539 3.36035 3.36995 3.37084 3.38449 3.39257 3.40361 3.40482 3.41922 3.44428 3.45461 3.46099 3.46186 3.47314 3.47496 3.48857 3.50440 3.50848 3.52514 3.52777 3.53247 3.55584 3.56479 3.56672 3.58177 3.60022 3.61449 3.61752 3.62234 3.63830 3.64743 3.66754 3.67376 3.67929 3.70327 3.70955 3.73587 3.75142 3.76088 3.78000 3.79002 3.79498 3.80360 3.81966 3.82745 3.84502 3.86090 3.87699 3.90396 3.91234 3.92236 3.92569 3.94709 3.97750 3.98272 3.98742 4.00688 4.01645 4.04908 4.05736 4.07885 4.10446 4.13776 4.15011 4.17614 4.17777 4.17998 4.19581 4.21245 4.21615 4.23031 4.24863 4.25931 4.27244 4.28102 4.28847 4.29870 4.31549 4.32212 4.34139 4.35463 4.37721 4.37761 4.37887 4.39253 4.39690 4.39802 4.41337 4.42694 4.42969 4.44139 4.44416 4.45324 4.46456 4.47276 4.47588 4.49112 4.50153 4.52061 4.52979 4.53425 4.54595 4.55608 4.56134 4.57923 4.58084 4.59511 4.60759 4.61070 4.62296 4.64655 4.67063 4.67844 4.68293 4.68782 4.69976 4.71854 4.74292 4.75082 4.76736 4.78359 4.80662 4.82940 4.85736 4.88076 4.94501 4.95263 4.95559 4.98376 5.02124 5.05306 5.07494 5.13122 5.15334 5.15651 5.16737 5.17605 5.18875 5.21493 5.24801 5.26358 5.31800 5.32670 5.36706 5.41517 5.42066 5.43772 5.44704 5.47178 5.48697 5.51481 5.56046 5.58221 5.62260 5.66984 5.69493 5.72223 5.73840 5.74063 5.75182 5.77498 5.78679 5.81467 5.82522 5.83637 5.84526 5.84904 5.85900 5.86207 5.90078 5.93251 5.94145 5.95734 6.02223 6.10611 6.12926 6.14604 6.21885 6.29100 6.41148 6.58037 6.59358 6.69741 6.97256 7.11144 7.14148 7.14836 7.19950 7.21659 7.22702 7.24983 7.26371 7.30294 7.30559 7.32066 7.33356 7.35185 7.35824 7.36391 7.38162 7.39846 7.41728 7.42409 7.44175 7.46490 7.47653 7.48506 7.51669 7.53331 7.54548 7.57680 7.61241 7.67258 7.67717 7.69005 7.73355 7.77457 7.79635 7.82178 7.84774 7.88419 7.89291 7.95973 7.96892 7.97675 7.97991 7.99635 8.00742 8.01311 8.02540 8.07017 8.08984 8.11555 8.13769 8.17759 8.18244 8.22700 8.27887 8.33081 8.33295 8.34407 8.38823 8.42442 8.46027 8.50454 8.54438 8.61242 8.79093 9.38584 10.04024 10.64168 10.69198 10.93397 11.26270 11.42909 14.41597 14.45862 14.47582 14.48992 14.53726 14.67666 14.82710 14.89139 15.09043 15.11078 24.18000 24.28010 24.31378 24.36237 24.43884 24.48088 24.54348 24.97052 24.97900 25.15865 25.37063 25.37900 25.76613 26.09193 26.28354 28.07845 36.21857 50.23264 50.44898 216.07651 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 Cl O O N 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 -0.433961 -0.700516 -0.836651 0.306491 0.142712 0.005033 0.237025 0.235160 0.090252 0.758096 -0.430040 -0.572503 -0.601213 -0.627923 -0.304793 -0.315570 -0.131408 0.188482 0.183211 0.160063 0.173508 0.148798 0.149764 0.186986 0.154378 0.175968 0.187702 0.142107 0.195494 0.154017 0.263411 0.270029 0.147881 0.150691 0.147320 -0.00000 1.2646 7.7112 -2.3428 8.1578 -104.9699 -130.4701 -101.9478 3.4728 10.1939 0.1983 7.4927 -18.0075 10.5148 3.4728 10.1939 0.1983 -57.6030 64.6863 -1.4431 4.4799 21.5357 -21.0151 8.0281 8.1351 -8.6714 -1.2302 -2964.4997 -2686.0448 -982.2726 10.1080 130.1803 71.4682 -11.4357 -1.3904 -6.4339 -943.9554 -710.8493 -570.3024 0.1377 13.6419 13.2047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-17T00:00:00.000 0 Single Point dimethachlor CONF133 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1171.9515186 RMSD=3.534e-09 Dipole=-1.5994664,-2.5435961,-1.1282607 Quadrupole=1.2865848,-13.0486164,11.7620316,-1.0775123,-5.5952118,-3.4957649 PG=C01 [X(C13H18Cl1N1O2)] 0 -0.9636482883 3.6747008932 0.7985944355 0 3.7409082991 -1.2900959796 -0.9431177716 0 1.4539102704 1.9935657287 0.525713227 0 0.4745822691 -0.0369144751 0.2503412141 0 -0.7193656033 -0.8418587091 0.1354684005 0 1.7768892247 -0.7217735696 0.2654790769 0 -1.3178873855 -1.0433192603 -1.1173605655 0 -1.2334018938 -1.4209755793 1.3115801076 0 2.4415938262 -0.7243261408 -1.1063519355 0 0.4351220169 1.3068645006 0.4161953909 0 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