Gaussian 16 GINC-HAMILTON19 APULGAR Optimization clomazone CONF14 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 63 63 444 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C12H14ClNO2)] C1[X(C12H14ClNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 225.5868999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1955,-1.713,.7839;-1.5079,.2104,1.4278;-1.7338,-1.06,-1.7712;-1.0386,-.4935,.3266;-3.211,.092,-.1746;-2.9226,.1015,1.324;-1.9292,-.5632,-.6871;-4.43,-.7333,-.5511;-3.306,1.5052,-.7534;.3186,-.9222,.3727;1.3424,.1778,.2162;2.6957,-.1,.3862;.9919,1.4803,-.1159;3.6689,.8743,.2378;1.9523,2.4673,-.2697;3.2926,2.1659,-.0906;-3.355,.9471,1.8593;-3.2628,-.8307,1.7936;-4.3731,-1.7447,-.1471;-5.3433,-.2704,-.1739;-4.5159,-.8149,-1.6338;-2.4609,2.1289,-.4574;-3.3357,1.4755,-1.8424;-4.2165,1.9954,-.4046;.4329,-1.6523,-.4317;.4844,-1.4586,1.3102;-.0499,1.7308,-.2601;4.7106,.6195,.3763;1.6503,3.4732,-.5282;4.0484,2.9306,-.2077; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500098/Gau-1545335.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500098/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization clomazone CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 14 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 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 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 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 (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 1 2 2 3 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 4 6 7 7 10 6 7 8 9 17 18 19 20 21 22 23 24 11 25 26 12 13 14 15 27 16 28 16 29 30 1.7348 1.3887 1.4227 1.2084 1.3512 1.424 1.5261 1.528 1.5195 1.5301 1.0902 1.0978 1.0905 1.0912 1.0892 1.0912 1.0898 1.0914 1.5109 1.0923 1.0928 1.3919 1.389 1.3851 1.3858 1.0812 1.3848 1.0813 1.3853 1.0816 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 7 6 6 6 7 7 8 2 2 2 5 5 17 3 3 4 5 5 5 19 19 20 5 5 5 22 22 23 4 4 4 11 11 25 10 10 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 10 10 7 8 9 8 9 9 5 17 18 17 18 18 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26 12 13 13 11 14 14 15 27 27 16 28 28 16 29 29 15 30 30 103.8481 113.4764 116.6817 129.5618 99.9927 113.4687 112.1731 110.9159 108.7368 110.9865 105.0712 107.4065 109.9921 114.3334 110.8682 109.0092 125.9963 127.791 106.2096 111.7203 110.8195 110.4992 108.0009 107.6342 108.022 112.159 110.764 110.228 107.9259 107.6176 107.9922 115.0439 106.0901 108.6731 109.842 110.0826 106.7273 120.0567 122.439 117.4977 119.5833 118.434 121.9808 121.2979 119.4967 119.2053 119.3762 119.83 120.7936 120.0803 119.6983 120.2213 119.7664 119.6833 120.5501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 4 4 4 2 2 10 10 2 2 2 7 7 7 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 4 4 25 25 26 26 10 10 13 13 10 10 12 12 1 1 11 11 11 11 27 27 12 12 28 28 13 13 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 10 5 17 18 3 5 3 5 11 25 26 11 25 26 2 17 18 2 17 18 2 17 18 3 4 3 4 3 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 13 12 13 12 13 1 14 1 14 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 24.6407 -160.8509 -33.6719 -155.7872 85.7037 176.0501 -4.5467 2.4183 -178.1785 -72.1601 166.1919 51.7557 101.302 -20.346 -134.7822 30.1912 147.6936 -88.5977 148.335 -94.1626 29.5461 -84.8977 32.6047 156.3134 163.6084 -15.7805 43.592 -135.7969 -78.7183 101.8928 -52.7996 67.6889 -172.6059 58.8202 179.3087 -60.9862 179.812 -59.6994 60.0057 49.3547 170.0071 -70.5361 -60.285 60.3674 179.8242 177.4475 -61.9001 57.5567 173.1873 -7.7757 -67.2207 111.8163 50.0193 -130.9437 -0.2284 179.2787 -179.3121 0.1949 -179.1865 0.6577 -0.1262 179.7181 179.4631 -0.3785 -0.0494 -179.891 -0.0862 -179.9743 -179.9309 0.1809 -0.1691 179.9988 179.6709 -0.1612 0.2362 -179.9331 -179.8763 -0.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 460 A 444 A 705 460 1219.9893623579 30 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= 444 RedAO= T EigKep= 2.77D-06 NBF= 444 NBsUse= 442 1.00D-06 EigRej= 7.49D-07 NBFU= 442 Berny optimization. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00155 0.00371 0.00498 0.00776 0.01003 0.01558 0.01703 0.02219 0.02250 0.02262 0.02280 0.02284 0.02285 0.02288 0.02335 0.02844 0.04103 0.04781 0.05052 0.05505 0.05613 0.05632 0.05668 0.05767 0.05844 0.06531 0.07971 0.10397 0.10582 0.11104 0.12581 0.13615 0.15524 0.15944 0.15996 0.16000 0.16000 0.16003 0.16004 0.16022 0.16066 0.16211 0.17873 0.21580 0.21966 0.23039 0.23478 0.24214 0.24701 0.24838 0.26307 0.26700 0.29044 0.29445 0.29713 0.30683 0.31312 0.33924 0.34245 0.34537 0.34594 0.34662 0.34708 0.34766 0.34792 0.34831 0.34884 0.35064 0.35801 0.35829 0.35861 0.36263 0.37453 0.40456 0.42737 0.44065 0.45141 0.47904 0.48220 0.49455 0.51145 0.52842 1.00927 -2.34540724e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.33819 2.68328 2.73158 2.29994 2.57340 2.71471 2.90072 2.91059 2.88750 2.90903 2.05981 2.07255 2.06548 2.06719 2.06303 2.06513 2.06348 2.06694 2.87049 2.06635 2.06541 2.64219 2.63777 2.62850 2.63074 2.04346 2.63097 2.04562 2.63167 2.04787 2.04785 1.79744 1.97010 2.03375 2.25056 1.75169 1.98543 1.95281 1.93293 1.88874 1.94167 1.83518 1.85939 1.90074 1.99880 1.94084 1.92287 2.19270 2.22913 1.86127 1.94368 1.93057 1.91638 1.89359 1.88295 1.89535 1.94411 1.92637 1.91984 1.89211 1.88575 1.89441 2.01380 1.83805 1.89048 1.91653 1.92331 1.87539 2.10034 2.13325 2.04953 2.08925 2.06265 2.13126 2.11796 2.07267 2.09251 2.08179 2.08822 2.11317 2.09484 2.09019 2.09816 2.09100 2.08786 2.10433 0.47023 -2.90349 -0.60530 -2.73342 1.47615 3.02702 -0.12758 0.15328 -3.00133 -1.23333 2.93359 0.93137 1.63224 -0.48401 -2.48624 0.52271 2.55757 -1.53177 2.58732 -1.66100 0.53285 -1.47710 0.55777 2.75162 2.88315 -0.24508 0.78039 -2.34784 -1.35219 1.80277 -0.92493 1.18230 -3.00935 1.03236 3.13959 -1.05205 3.13370 -1.04226 1.04929 0.82707 2.92986 -1.26339 -1.08675 1.01604 3.10598 3.06921 -1.11118 0.97875 3.10873 -0.04645 -1.10120 2.02680 0.96133 -2.19385 -0.00642 3.12748 -3.13506 -0.00116 -3.12726 0.02448 0.00112 -3.13032 3.13474 -0.00379 0.00073 -3.13780 -0.00065 -3.14106 3.13067 -0.00974 -0.00021 -3.14153 3.13827 -0.00305 0.00018 3.14149 3.14058 -0.00129 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00005 -0.00007 -0.00005 -0.00005 -0.00007 -0.00005 0.00006 0.00008 0.00003 0.00005 0.00010 0.00011 0.00017 0.00017 0.00017 0.00020 0.00019 0.00020 0.00014 0.00013 0.00013 0.00017 0.00015 0.00016 0.00015 0.00013 0.00013 0.00020 0.00018 0.00018 -0.00043 -0.00050 -0.00051 -0.00058 -0.00056 -0.00063 -0.00004 -0.00003 0.00003 0.00004 0.00006 0.00009 -0.00001 0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00000 -0.00000 3.33821 2.68327 2.73162 2.29993 2.57342 2.71469 2.90069 2.91058 2.88751 2.90905 2.05981 2.07255 2.06548 2.06719 2.06303 2.06513 2.06348 2.06693 2.87046 2.06636 2.06542 2.64219 2.63779 2.62851 2.63074 2.04346 2.63097 2.04563 2.63167 2.04787 2.04785 1.79742 1.97011 2.03377 2.25048 1.75171 1.98545 1.95284 1.93292 1.88872 1.94164 1.83519 1.85935 1.90073 1.99883 1.94087 1.92284 2.19273 2.22911 1.86127 1.94370 1.93058 1.91638 1.89358 1.88295 1.89535 1.94414 1.92636 1.91983 1.89208 1.88575 1.89442 2.01381 1.83799 1.89054 1.91652 1.92335 1.87533 2.10036 2.13324 2.04951 2.08927 2.06263 2.13126 2.11797 2.07267 2.09250 2.08180 2.08820 2.11318 2.09484 2.09018 2.09817 2.09099 2.08787 2.10433 0.47027 -2.90370 -0.60528 -2.73343 1.47620 3.02695 -0.12767 0.15348 -3.00114 -1.23277 2.93422 0.93205 1.63253 -0.48367 -2.48583 0.52265 2.55749 -1.53183 2.58727 -1.66107 0.53280 -1.47714 0.55770 2.75157 2.88321 -0.24500 0.78042 -2.34779 -1.35209 1.80288 -0.92476 1.18246 -3.00918 1.03256 3.13978 -1.05186 3.13384 -1.04212 1.04942 0.82723 2.93001 -1.26324 -1.08661 1.01617 3.10611 3.06941 -1.11100 0.97894 3.10830 -0.04695 -1.10172 2.02622 0.96077 -2.19448 -0.00646 3.12745 -3.13504 -0.00112 -3.12721 0.02457 0.00111 -3.13030 3.13472 -0.00380 0.00069 -3.13783 -0.00068 -3.14106 3.13062 -0.00977 -0.00021 -3.14152 3.13826 -0.00305 0.00021 3.14152 3.14059 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001454 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.156189e-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 1 2 2 3 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 4 6 7 7 10 6 7 8 9 17 18 19 20 21 22 23 24 11 25 26 12 13 14 15 27 16 28 16 29 30 1.7665 1.4199 1.4455 1.2171 1.3618 1.4366 1.535 1.5402 1.528 1.5394 1.09 1.0967 1.093 1.0939 1.0917 1.0928 1.0919 1.0938 1.519 1.0935 1.093 1.3982 1.3958 1.3909 1.3921 1.0814 1.3922 1.0825 1.3926 1.0837 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 7 6 6 6 7 7 8 2 2 2 5 5 17 3 3 4 5 5 5 19 19 20 5 5 5 22 22 23 4 4 4 11 11 25 10 10 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 10 10 7 8 9 8 9 9 5 17 18 17 18 18 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26 12 13 13 11 14 14 15 27 27 16 28 28 16 29 29 15 30 30 102.9856 112.8785 116.5255 128.9479 100.3644 113.7565 111.8877 110.7489 108.2169 111.2494 105.1478 106.5354 108.9046 114.5228 111.2017 110.1721 125.6323 127.7198 106.6432 111.3649 110.6134 109.8003 108.4949 107.8851 108.5956 111.3895 110.3729 109.9987 108.4097 108.0455 108.5415 115.382 105.3124 108.3166 109.8093 110.1974 107.4517 120.3404 122.2262 117.4291 119.7052 118.1813 122.1121 121.3501 118.7553 119.8921 119.2779 119.646 121.0759 120.0254 119.7589 120.2156 119.8053 119.6253 120.5694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 4 4 4 2 2 10 10 2 2 2 7 7 7 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 4 4 25 25 26 26 10 10 13 13 10 10 12 12 1 1 11 11 11 11 27 27 12 12 28 28 13 13 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 10 5 17 18 3 5 3 5 11 25 26 11 25 26 2 17 18 2 17 18 2 17 18 3 4 3 4 3 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 13 12 13 12 13 1 14 1 14 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 26.9423 -166.3575 -34.6811 -156.6134 84.577 173.4354 -7.3099 8.7821 -171.9633 -70.6649 168.0826 53.3633 93.5205 -27.732 -142.4513 29.9488 146.5379 -87.7639 148.2426 -95.1683 30.5298 -84.6313 31.9578 157.656 165.1923 -14.0419 44.7131 -134.5211 -77.4747 103.2911 -52.9946 67.7406 -172.4228 59.15 179.8852 -60.2782 179.548 -59.7168 60.1198 47.3874 167.8687 -72.387 -62.2663 58.215 177.9593 175.8529 -63.6658 56.0784 178.1169 -2.6614 -63.0944 116.1273 55.0803 -125.6981 -0.3677 179.1915 -179.6258 -0.0666 -179.1791 1.4027 0.0641 -179.3541 179.6073 -0.2169 0.0417 -179.7825 -0.0375 -179.9697 179.3742 -0.558 -0.0122 -179.9963 179.8094 -0.1747 0.0103 179.9942 179.9422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0318087143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1955,-1.713,.7839;-1.5079,.2105,1.4278;-1.7338,-1.06,-1.7712;-1.0386,-.4935,.3266;-3.211,.092,-.1746;-2.9226,.1015,1.324;-1.9292,-.5632,-.6871;-4.43,-.7334,-.5511;-3.306,1.5052,-.7534;.3186,-.9222,.3727;1.3424,.1778,.2162;2.6957,-.1,.3862;.9919,1.4803,-.1159;3.6689,.8743,.2378;1.9523,2.4673,-.2697;3.2926,2.1659,-.0906;-3.355,.9471,1.8593;-3.2628,-.8307,1.7936;-4.3731,-1.7447,-.1471;-5.3433,-.2704,-.1739;-4.5158,-.8149,-1.6338;-2.4609,2.1289,-.4574;-3.3357,1.4755,-1.8424;-4.2165,1.9954,-.4046;.4329,-1.6523,-.4317;.4844,-1.4586,1.3102;-.0499,1.7308,-.2601;4.7106,.6195,.3763;1.6503,3.4732,-.5282;4.0485,2.9306,-.2077; 0.000000 5.122125 0.000000 5.590428 3.449454 0.000000 4.429892 1.388662 2.281461 0.000000 6.724566 2.341468 2.461311 2.305055 0.000000 6.404360 1.422741 3.513188 2.213220 1.526144 0.000000 5.454194 2.291067 1.208381 1.351171 1.528043 2.339519 0.000000 7.803186 3.653131 2.977349 3.511305 1.519457 2.546541 2.510262 0.000000 7.415490 3.109247 3.176152 3.209726 1.530129 2.536344 2.485620 2.513047 0.000000 3.011848 2.394181 2.971098 1.424013 3.712927 3.529637 2.510859 4.841239 4.505306 0.000000 2.707640 3.097342 3.865915 2.476345 4.570985 4.407274 3.473992 5.894043 4.930517 1.510925 0.000000 1.734835 4.341833 5.019622 3.755455 5.936366 5.699638 4.770338 7.214906 6.316310 2.515348 1.391909 0.000000 3.982735 3.200685 4.077094 2.866094 4.426649 4.392942 3.610378 5.872501 4.345002 2.542413 1.389042 2.377439 0.000000 2.686313 5.353144 6.080048 4.903004 6.936515 6.725007 5.853244 8.294501 7.073178 3.803996 2.428573 1.385064 2.767423 0.000000 4.486668 4.466330 5.318288 4.250602 5.684300 5.648218 4.942099 7.145432 5.367461 3.817134 2.418608 2.752055 1.385759 2.396214 0.000000 3.977445 5.401282 6.204505 5.099579 6.826771 6.700137 5.922057 8.261696 6.664606 4.312293 2.801718 2.391242 2.400800 1.384850 1.385326 0.000000 7.151385 2.034899 4.453899 3.128938 2.211078 1.090226 3.286075 3.128784 2.672098 4.381740 5.035664 6.314894 4.804310 7.209055 5.917072 7.034069 0.000000 6.596005 2.073008 3.885605 2.685629 2.174378 1.097806 2.829130 2.620948 3.456248 3.853996 4.971252 6.165875 5.204693 7.305868 6.506247 7.449987 1.781418 0.000000 7.625679 3.809483 3.173643 3.592842 2.173577 2.770593 2.767688 1.090525 3.473915 4.791455 6.041118 7.277147 6.259729 8.466437 7.600431 8.605704 3.508244 2.415465 0.000000 8.712627 4.184168 4.025340 4.339455 2.162910 2.870823 3.464898 1.091229 2.763972 5.725425 6.712125 8.060317 6.572939 9.093972 7.793017 8.973383 3.093454 2.917803 1.765087 0.000000 8.131223 4.412789 2.796188 4.004725 2.157358 3.482327 2.765940 1.089184 2.760733 5.235369 6.223148 7.523165 6.156886 8.564257 7.380446 8.499315 4.080907 3.649328 1.759324 1.764238 0.000000 6.949510 2.853528 3.524767 3.084559 2.188995 2.738034 2.753709 3.475410 1.091246 4.209938 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5.742815 6.129638 1.762691 0.000000 4.879693 2.583931 3.588614 2.497016 3.450118 3.529966 2.949807 4.940216 3.164986 2.746963 2.137750 3.368361 1.081352 3.862558 2.146580 3.391026 3.831474 4.467349 5.462422 5.543100 5.234847 2.305049 3.527585 4.041427 3.464061 3.543942 0.000000 2.828596 6.392606 6.888243 5.892610 7.925493 7.775922 6.778444 9.264642 8.016303 4.675106 3.412160 2.143844 3.863561 1.082498 3.398102 2.160094 8.257091 8.333429 9.427440 10.091807 9.457546 7.241638 8.162201 8.966985 4.900657 4.858312 4.944872 0.000000 5.614618 4.894298 5.729963 4.888983 5.805461 5.879643 5.333298 7.267133 5.129476 4.698867 3.406543 3.848349 2.147095 3.393522 1.083687 2.152383 5.947654 6.852077 7.883626 7.783757 7.442698 4.118448 5.283505 5.833037 5.315923 5.383354 2.468948 4.299221 0.000000 4.861624 6.419104 7.094178 6.189229 7.706617 7.667117 6.875193 9.155421 7.324488 5.417553 3.898885 3.383453 3.397659 2.145770 2.156104 1.083676 7.895114 8.481361 9.590666 9.821689 9.312486 6.379319 7.431455 8.142426 5.864923 5.883134 4.291014 2.486738 2.489129 0.000000 C12H14ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3236,-1.9003,.0142;-1.356,-.0769,1.5378;-1.7899,-.8352,-1.8353;-.9817,-.6778,.3069;-3.1485,.1232,.004;-2.8003,-.0966,1.4828;-1.9185,-.5154,-.6681;-4.4319,-.579,-.4371;-3.1758,1.6179,-.3632;.391,-1.0826,.1818;1.3962,.0505,.068;2.7642,-.225,-.0188;1.0064,1.3903,.0293;3.7151,.7828,-.1408;1.9423,2.4137,-.0923;3.2989,2.1108,-.1775;-3.147,.6917,2.1511;-3.1561,-1.0731,1.8331;-4.4112,-1.6422,-.1844;-5.3037,-.1251,.043;-4.5468,-.4938,-1.5194;-2.292,2.1375,.0153;-3.211,1.7424,-1.4474;-4.0601,2.0935,.0705;.4283,-1.7029,-.7179;.639,-1.7231,1.032;-.0457,1.6284,.1054;4.764,.5239,-.2084;1.611,3.4451,-.1193;4.035,2.9005,-.2724; 0.9341907 0.2701444 0.2379733 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= 460 460 460 460 460 MxSgAt= 30 MxSgA2= 30. 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= 444 RedAO= T EigKep= 2.74D-06 NBF= 444 NBsUse= 442 1.00D-06 EigRej= 7.56D-07 NBFU= 442 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= 460 460 460 460 460 MxSgAt= 30 MxSgA2= 30. 1 -5.12695276e-01 7.30659356e-01 9.62810959e-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 17 8 8 7 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 0.005249248 -0.013174256 0.003179198 0.005509965 0.009850422 0.016632814 0.002991671 -0.006554241 -0.014639366 0.005124617 -0.006864548 -0.007624698 -0.004348557 0.000692157 -0.000420015 -0.012766536 0.000908448 0.004043168 -0.003120729 0.002613913 0.004409872 -0.003946268 -0.002430749 -0.001043973 0.000084786 0.004820856 -0.001879790 0.004284519 -0.004282616 0.000693593 -0.001764881 -0.000848989 0.000334161 -0.001022513 0.005070521 -0.001104686 -0.005278651 0.002233998 -0.001507670 0.005403187 -0.000172738 0.000508208 -0.001811665 0.004877144 -0.001083225 0.003732154 0.003768097 -0.000668505 0.000882084 0.000797486 0.000014768 0.001523526 -0.001090220 0.000113932 0.000720289 -0.001654379 0.000675074 -0.001397674 0.001317687 0.001047998 0.000838328 0.000128807 -0.001841859 0.001634603 -0.000110456 0.001144104 0.000240963 -0.000851778 -0.001676900 -0.001665298 0.000382400 0.000881450 -0.000694501 -0.000293490 -0.001425911 -0.000629173 0.000268084 0.000967089 -0.001323548 -0.001199501 0.000592470 0.000858178 -0.000712365 0.000237873 -0.000409010 0.001436002 -0.000424672 0.001100883 0.001074305 -0.000134499 0.016632814 0.004124588 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1131.30370802702 -1131.30371331406 -0.000005287036 -1131.30371335360 -0.000000039542 -1131.30371336552 -0.000000011923 -1131.30371337006 -0.000000004533 -1131.30371337038 -0.000000000328 -1131.30371337048 -0.000000000098 -1131.30371337044 0.000000000039 -1131.30371337045 -0.000000000006 -1131.30371337 9 1.127409066410e+03 -5.085840273756e+03 1.612721853442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415145571 LenY= 1414933511 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) PT37282.400S Mon Oct 7 19:00:46 2024 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 Cl O O N 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 0.432863 0.069983 -0.340458 -0.007699 0.285554 -0.328094 -0.024450 -0.531828 -0.419872 -1.147147 0.691005 0.091983 -0.178724 -0.166849 -0.328838 -0.298604 0.165131 0.147974 0.146254 0.140358 0.174588 0.145267 0.174468 0.146062 0.229407 0.203710 0.129418 0.143453 0.124400 0.130685 -0.00000 -101.55983 -19.18704 -19.10216 -14.40178 -10.28237 -10.24563 -10.24265 -10.23330 -10.21113 -10.20714 -10.19416 -10.19093 -10.19031 -10.18856 -10.18015 -10.17606 -9.47448 -7.23892 -7.22939 -7.22903 -1.12586 -1.04339 -0.91284 -0.89225 -0.84620 -0.84070 -0.78788 -0.74959 -0.72672 -0.71037 -0.70617 -0.63677 -0.61422 -0.60013 -0.57808 -0.53450 -0.52533 -0.50468 -0.48518 -0.47893 -0.47286 -0.45806 -0.45618 -0.45064 -0.43971 -0.43306 -0.42777 -0.42075 -0.40417 -0.39453 -0.39025 -0.38290 -0.37565 -0.37320 -0.36842 -0.35600 -0.34368 -0.33285 -0.32320 -0.27012 -0.26911 -0.25702 -0.24067 -0.03005 -0.02809 -0.00589 -0.00155 0.00186 0.00604 0.01801 0.01870 0.02421 0.03003 0.04145 0.04425 0.04570 0.04788 0.04987 0.05496 0.06141 0.06654 0.06933 0.07287 0.08099 0.08290 0.09284 0.09636 0.09849 0.10005 0.10276 0.10877 0.11393 0.11656 0.12228 0.12438 0.12944 0.13498 0.13899 0.14401 0.14804 0.15076 0.15235 0.15681 0.16389 0.16744 0.16990 0.17619 0.17914 0.18611 0.19086 0.19150 0.19539 0.19701 0.20031 0.20213 0.20730 0.20915 0.21191 0.21526 0.21988 0.22396 0.22903 0.23286 0.23665 0.24107 0.24377 0.24992 0.25299 0.26371 0.26416 0.26669 0.27040 0.27685 0.28049 0.28379 0.29150 0.29303 0.30110 0.30752 0.31051 0.31366 0.31538 0.32112 0.32526 0.33637 0.33981 0.34790 0.35055 0.36075 0.37153 0.37822 0.38325 0.40434 0.41152 0.41479 0.42477 0.43378 0.44200 0.44451 0.45452 0.46607 0.47274 0.48476 0.48622 0.50374 0.51408 0.52375 0.52624 0.53030 0.53476 0.54168 0.54334 0.54561 0.55728 0.57466 0.58041 0.59001 0.59504 0.59682 0.60377 0.61685 0.62282 0.63465 0.64059 0.64236 0.65228 0.66029 0.66634 0.67011 0.67295 0.67882 0.68581 0.69227 0.70024 0.70833 0.71438 0.72448 0.73252 0.74457 0.74858 0.75310 0.75673 0.75792 0.77226 0.79062 0.80211 0.81844 0.82355 0.82804 0.83707 0.84806 0.86694 0.87642 0.87794 0.89372 0.89695 0.90483 0.91341 0.92519 0.94687 0.95811 0.96993 0.98225 0.99856 1.00275 1.02466 1.03210 1.04075 1.04922 1.06228 1.07178 1.07534 1.10194 1.11861 1.13733 1.14678 1.16514 1.17085 1.19005 1.21040 1.23430 1.25490 1.26038 1.26959 1.28915 1.29268 1.30262 1.31300 1.33288 1.36090 1.36915 1.40353 1.40724 1.44247 1.44606 1.45413 1.46475 1.47567 1.48289 1.49979 1.50805 1.51220 1.52046 1.53860 1.54297 1.55518 1.55936 1.56624 1.57473 1.58331 1.59076 1.59773 1.63194 1.63826 1.64252 1.64995 1.65563 1.66716 1.67678 1.68865 1.71066 1.72012 1.72718 1.72983 1.73988 1.74087 1.75726 1.76250 1.79176 1.80184 1.81202 1.83487 1.85483 1.86890 1.87836 1.89270 1.90240 1.90591 1.91862 1.93758 1.94393 1.95494 1.95954 1.97062 1.98702 2.00160 2.01473 2.03135 2.05054 2.07117 2.08543 2.09308 2.11906 2.12566 2.14967 2.15817 2.17292 2.20143 2.21804 2.23876 2.24515 2.28938 2.30772 2.31343 2.31994 2.34970 2.36202 2.39405 2.41047 2.41662 2.44393 2.46406 2.46932 2.48161 2.49910 2.50286 2.52167 2.53137 2.54093 2.54509 2.55243 2.56466 2.57626 2.58460 2.60472 2.62707 2.62775 2.64163 2.66003 2.68648 2.69125 2.70579 2.71838 2.73315 2.74916 2.75921 2.76303 2.77126 2.79494 2.79874 2.81472 2.82021 2.83312 2.85137 2.86763 2.88796 2.90254 2.90732 2.91894 2.93546 2.94174 2.95260 2.98757 3.01026 3.03694 3.03758 3.08499 3.09118 3.15118 3.16945 3.18008 3.19892 3.22327 3.26091 3.33235 3.35706 3.38318 3.38373 3.41005 3.51949 3.53464 3.55023 3.56227 3.59685 3.66578 3.71730 3.76032 3.77627 3.79981 3.81416 3.83071 3.83835 3.84979 3.93471 4.01954 4.02605 4.03265 4.08504 4.18741 4.20308 4.24688 4.29457 4.33963 4.56497 4.83808 4.98878 5.09245 5.14147 5.27656 5.43199 5.64268 5.83202 9.80188 23.52696 23.79835 23.85532 23.87526 23.90810 23.92031 23.95798 23.96461 23.97100 24.04905 24.08146 24.17715 25.84931 26.18118 26.66156 35.49361 49.92719 50.04641 215.79809 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 Cl O O N 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 0.441746 0.029631 -0.332866 0.013984 0.317579 -0.353846 -0.075841 -0.523456 -0.430120 -1.058781 0.600984 0.125356 -0.156316 -0.213007 -0.298071 -0.311590 0.167784 0.152261 0.147383 0.141041 0.175661 0.144961 0.177819 0.146706 0.228217 0.206661 0.131643 0.145909 0.125949 0.132618 -0.00000 -6.14009594e-01 8.27615008e-01 9.19698740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5607 2.1036 2.3376 3.5107 -89.6616 -97.6806 -112.1524 2.0185 -7.2154 -3.5460 10.1700 2.1509 -12.3209 2.0185 -7.2154 -3.5460 -25.7548 -0.7345 15.6526 3.4539 22.9193 12.6008 -3.6842 -2.1611 3.0054 3.0900 -4398.0025 -1095.8886 -499.1027 48.4874 -60.2401 7.7987 -4.9211 -28.1832 -7.8600 -942.2312 -882.7984 -286.7420 -12.6529 -13.5321 -34.4936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1131.3037134 4.154E-9 5.837E-6 8.2868688,0.5863214,-8.8731902,1.1691603,-4.1198998,-4.1933214 C01 [X(C12H14Cl1N1O2)] -0.697351 0.9433775 0.7290684 0.000000458 -0.000000178 0.000000723 0.000006953 0.000002311 -0.000000032 -0.000003859 0.000002143 0.000001570 -0.000002850 0.000006353 0.000035163 -0.000001371 0.000005007 0.000010219 -0.000003399 -0.000006853 -0.000011318 0.000005076 -0.000007283 -0.000025065 -0.000001119 -0.000001656 -0.000004537 -0.000002855 0.000001266 -0.000001650 0.000003740 0.000013570 -0.000006265 -0.000005621 -0.000004653 0.000002317 0.000001966 -0.000008540 -0.000002156 -0.000000420 0.000000816 -0.000000787 -0.000002970 0.000005706 0.000000182 0.000000047 0.000003170 -0.000001617 0.000002820 0.000000241 0.000001739 0.000003410 -0.000000468 0.000001790 0.000000437 0.000000058 0.000003087 -0.000001774 0.000000082 0.000000441 -0.000000254 -0.000000120 -0.000001046 0.000000590 0.000000028 -0.000001499 0.000002098 0.000000616 -0.000002147 0.000001723 0.000000667 0.000000013 0.000000732 -0.000000936 0.000002528 -0.000002614 -0.000000387 -0.000004555 0.000001422 -0.000009341 -0.000003076 -0.000002118 -0.000000125 0.000003109 0.000000467 -0.000001510 0.000000614 -0.000000873 -0.000000015 0.000001175 0.000000158 0.000000028 0.000001081 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2788,-1.7396,.6572;-1.5315,.181,1.5038;-1.6772,-1.0947,-1.7353;-1.05,-.5918,.4142;-3.1938,.1005,-.1801;-2.966,.1181,1.3378;-1.9052,-.6033,-.6455;-4.4282,-.6919,-.6081;-3.2084,1.5203,-.7747;.333,-.9775,.4628;1.3307,.149,.2556;2.7044,-.1032,.3215;.9297,1.4572,-.0204;3.6502,.8968,.1214;1.8603,2.4724,-.2238;3.2228,2.1932,-.1529;-3.3758,.9906,1.8467;-3.3379,-.8017,1.8054;-4.4158,-1.7031,-.1934;-5.3419,-.1913,-.2748;-4.4545,-.7761,-1.6963;-2.3649,2.113,-.4119;-3.1557,1.4766,-1.8645;-4.1309,2.035,-.4914;.4515,-1.727,-.3245;.5177,-1.4741,1.4187;-.1278,1.6785,-.0658;4.7041,.6562,.1782;1.5202,3.4792,-.436;3.9548,2.9766,-.3099; Gaussian 16 GINC-HAMILTON19 APULGAR Optimization clomazone CONF14 gas EM64L-G16RevC.01 84 C1[X(C12H14ClNO2)] 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 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2788,-1.7396,.6572;-1.5315,.181,1.5038;-1.6772,-1.0947,-1.7353;-1.05,-.5918,.4142;-3.1938,.1005,-.1801;-2.966,.1181,1.3378;-1.9052,-.6033,-.6455;-4.4282,-.6919,-.6081;-3.2084,1.5203,-.7747;.333,-.9775,.4628;1.3307,.149,.2556;2.7044,-.1032,.3215;.9297,1.4572,-.0204;3.6502,.8968,.1214;1.8603,2.4724,-.2238;3.2228,2.1932,-.1529;-3.3758,.9906,1.8467;-3.3379,-.8017,1.8054;-4.4158,-1.7031,-.1934;-5.3419,-.1913,-.2748;-4.4545,-.7761,-1.6963;-2.3649,2.113,-.4119;-3.1557,1.4766,-1.8645;-4.1309,2.035,-.4914;.4515,-1.727,-.3245;.5177,-1.4741,1.4187;-.1278,1.6785,-.0658;4.7041,.6562,.1782;1.5202,3.4792,-.436;3.9548,2.9766,-.3099; Optimization clomazone CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 14 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 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 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 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 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 1 2 2 3 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 4 6 7 7 10 6 7 8 9 17 18 19 20 21 22 23 24 11 25 26 12 13 14 15 27 16 28 16 29 30 1.7665 1.4199 1.4455 1.2171 1.3618 1.4366 1.535 1.5402 1.528 1.5394 1.09 1.0967 1.093 1.0939 1.0917 1.0928 1.0919 1.0938 1.519 1.0935 1.093 1.3982 1.3958 1.3909 1.3921 1.0814 1.3922 1.0825 1.3926 1.0837 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 2 2 7 6 6 6 7 7 8 2 2 2 5 5 17 3 3 4 5 5 5 19 19 20 5 5 5 22 22 23 4 4 4 11 11 25 10 10 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 10 10 7 8 9 8 9 9 5 17 18 17 18 18 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26 12 13 13 11 14 14 15 27 27 16 28 28 16 29 29 15 30 30 102.9856 112.8785 116.5255 128.9479 100.3644 113.7565 111.8877 110.7489 108.2169 111.2494 105.1478 106.5354 108.9046 114.5228 111.2017 110.1721 125.6323 127.7198 106.6432 111.3649 110.6134 109.8003 108.4949 107.8851 108.5956 111.3895 110.3729 109.9987 108.4097 108.0455 108.5415 115.382 105.3124 108.3166 109.8093 110.1974 107.4517 120.3404 122.2262 117.4291 119.7052 118.1813 122.1121 121.3501 118.7553 119.8921 119.2779 119.646 121.0759 120.0254 119.7589 120.2156 119.8053 119.6253 120.5694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 4 4 4 2 2 10 10 2 2 2 7 7 7 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 4 4 25 25 26 26 10 10 13 13 10 10 12 12 1 1 11 11 11 11 27 27 12 12 28 28 13 13 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 10 5 17 18 3 5 3 5 11 25 26 11 25 26 2 17 18 2 17 18 2 17 18 3 4 3 4 3 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 13 12 13 12 13 1 14 1 14 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 26.9423 -166.3575 -34.6811 -156.6134 84.577 173.4354 -7.3099 8.7821 -171.9633 -70.6649 168.0826 53.3633 93.5205 -27.732 -142.4513 29.9488 146.5379 -87.7639 148.2426 -95.1683 30.5298 -84.6313 31.9578 157.656 165.1923 -14.0419 44.7131 -134.5211 -77.4747 103.2911 -52.9946 67.7406 -172.4228 59.15 179.8852 -60.2782 179.548 -59.7168 60.1198 47.3874 167.8687 -72.387 -62.2663 58.215 177.9593 175.8529 -63.6658 56.0784 178.1169 -2.6614 -63.0944 116.1273 55.0803 -125.6981 -0.3677 179.1915 -179.6258 -0.0666 -179.1791 1.4027 0.0641 -179.3541 179.6073 -0.2169 0.0417 -179.7825 -0.0375 -179.9697 179.3742 -0.558 -0.0122 -179.9963 179.8094 -0.1747 0.0103 179.9942 179.9422 -0.0739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00158 0.00232 0.00306 0.00523 0.00650 0.01476 0.01550 0.01685 0.01747 0.01990 0.02300 0.02436 0.02685 0.02737 0.02806 0.03051 0.03472 0.04334 0.04468 0.04520 0.04556 0.04673 0.04696 0.04795 0.04991 0.05697 0.06965 0.08770 0.09409 0.09642 0.10175 0.11059 0.11737 0.12008 0.12183 0.12409 0.12442 0.12464 0.14689 0.14963 0.15292 0.15425 0.15586 0.16136 0.18926 0.18968 0.19318 0.19935 0.20324 0.21510 0.22681 0.23403 0.24624 0.25274 0.26042 0.27571 0.29338 0.29954 0.31026 0.31860 0.32724 0.33102 0.33173 0.33269 0.33455 0.33598 0.33643 0.34213 0.34311 0.34352 0.34572 0.35644 0.35754 0.36071 0.36633 0.38735 0.40525 0.42765 0.43770 0.46506 0.47823 0.50681 0.80585 Angle between quadratic step and forces= 69.96 degrees. 1 2 0.00050512 0.00000016 0.00000009 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.33819 2.68328 2.73158 2.29994 2.57340 2.71471 2.90072 2.91059 2.88750 2.90903 2.05981 2.07255 2.06548 2.06719 2.06303 2.06513 2.06348 2.06694 2.87049 2.06635 2.06541 2.64219 2.63777 2.62850 2.63074 2.04346 2.63097 2.04562 2.63167 2.04787 2.04785 1.79744 1.97010 2.03375 2.25056 1.75169 1.98543 1.95281 1.93293 1.88874 1.94167 1.83518 1.85939 1.90074 1.99880 1.94084 1.92287 2.19270 2.22913 1.86127 1.94368 1.93057 1.91638 1.89359 1.88295 1.89535 1.94411 1.92637 1.91984 1.89211 1.88575 1.89441 2.01380 1.83805 1.89048 1.91653 1.92331 1.87539 2.10034 2.13325 2.04953 2.08925 2.06265 2.13126 2.11796 2.07267 2.09251 2.08179 2.08822 2.11317 2.09484 2.09019 2.09816 2.09100 2.08786 2.10433 0.47023 -2.90349 -0.60530 -2.73342 1.47615 3.02702 -0.12758 0.15328 -3.00133 -1.23333 2.93359 0.93137 1.63224 -0.48401 -2.48624 0.52271 2.55757 -1.53177 2.58732 -1.66100 0.53285 -1.47710 0.55777 2.75162 2.88315 -0.24508 0.78039 -2.34784 -1.35219 1.80277 -0.92493 1.18230 -3.00935 1.03236 3.13959 -1.05205 3.13370 -1.04226 1.04929 0.82707 2.92986 -1.26339 -1.08675 1.01604 3.10598 3.06921 -1.11118 0.97875 3.10873 -0.04645 -1.10120 2.02680 0.96133 -2.19385 -0.00642 3.12748 -3.13506 -0.00116 -3.12726 0.02448 0.00112 -3.13032 3.13474 -0.00379 0.00073 -3.13780 -0.00065 -3.14106 3.13067 -0.00974 -0.00021 -3.14153 3.13827 -0.00305 0.00018 3.14149 3.14058 -0.00129 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00003 -0.00013 0.00010 -0.00002 0.00005 -0.00005 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00042 0.00004 0.00003 0.00009 -0.00013 -0.00016 0.00039 0.00036 0.00091 0.00101 0.00108 0.00037 0.00046 0.00054 -0.00012 -0.00016 -0.00014 -0.00013 -0.00017 -0.00015 -0.00011 -0.00014 -0.00013 0.00013 0.00016 0.00010 0.00013 0.00018 0.00021 0.00037 0.00037 0.00037 0.00039 0.00039 0.00039 0.00031 0.00031 0.00030 0.00029 0.00024 0.00026 0.00026 0.00022 0.00023 0.00034 0.00030 0.00032 -0.00028 -0.00035 -0.00044 -0.00051 -0.00048 -0.00056 -0.00007 -0.00004 -0.00000 0.00003 0.00008 0.00015 0.00001 0.00008 -0.00001 -0.00000 -0.00004 -0.00003 -0.00003 -0.00000 -0.00010 -0.00007 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 3.33818 2.68325 2.73161 2.29992 2.57346 2.71471 2.90071 2.91059 2.88753 2.90904 2.05981 2.07255 2.06548 2.06719 2.06304 2.06513 2.06348 2.06693 2.87045 2.06636 2.06542 2.64219 2.63779 2.62851 2.63074 2.04346 2.63096 2.04563 2.63167 2.04787 2.04785 1.79743 1.97011 2.03385 2.25035 1.75171 1.98546 1.95286 1.93290 1.88871 1.94163 1.83521 1.85934 1.90073 1.99881 1.94087 1.92285 2.19272 2.22911 1.86127 1.94369 1.93058 1.91635 1.89358 1.88296 1.89535 1.94414 1.92635 1.91983 1.89206 1.88576 1.89443 2.01383 1.83792 1.89058 1.91652 1.92336 1.87533 2.10033 2.13326 2.04952 2.08927 2.06265 2.13124 2.11797 2.07266 2.09251 2.08181 2.08819 2.11317 2.09483 2.09018 2.09817 2.09099 2.08786 2.10434 0.47030 -2.90391 -0.60526 -2.73339 1.47624 3.02689 -0.12774 0.15366 -3.00097 -1.23242 2.93460 0.93245 1.63261 -0.48355 -2.48570 0.52259 2.55741 -1.53191 2.58719 -1.66117 0.53270 -1.47720 0.55762 2.75149 2.88328 -0.24491 0.78049 -2.34771 -1.35201 1.80298 -0.92456 1.18267 -3.00898 1.03276 3.13998 -1.05166 3.13401 -1.04195 1.04959 0.82735 2.93010 -1.26313 -1.08649 1.01626 3.10621 3.06955 -1.11088 0.97907 3.10845 -0.04681 -1.10164 2.02629 0.96085 -2.19440 -0.00649 3.12744 -3.13506 -0.00113 -3.12719 0.02463 0.00112 -3.13024 3.13473 -0.00379 0.00069 -3.13783 -0.00068 -3.14106 3.13057 -0.00981 -0.00020 -3.14152 3.13827 -0.00305 0.00020 3.14152 3.14057 -0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001943 0.000505 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.929676e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 460 A 444 A 444 705 460 63 63 1214.4377073050 30 30 30 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 -0.0320667716 0.000000 5.248264 0.000000 5.540984 3.484345 0.000000 4.485008 1.419933 2.294963 0.000000 6.780971 2.367541 2.479362 2.329846 0.000000 6.550744 1.445490 3.546286 2.242335 1.534994 0.000000 5.464659 2.318228 1.217073 1.361785 1.540216 2.362024 0.000000 7.880136 3.689601 3.000094 3.530893 1.528001 2.565296 2.524793 0.000000 7.400062 3.130069 3.178911 3.245451 1.539395 2.547099 2.494879 2.531705 0.000000 3.049058 2.429376 2.980974 1.436562 3.743412 3.584580 2.525404 4.888434 4.506785 0.000000 2.742857 3.122695 3.815518 2.498363 4.545690 4.431046 3.442244 5.883700 4.852335 1.518999 0.000000 1.766495 4.406944 4.940847 3.787192 5.922963 5.765018 4.736397 7.216934 6.228801 2.531389 1.398184 0.000000 4.024584 3.163743 4.030992 2.882090 4.343861 4.337573 3.559877 5.802628 4.206684 2.552861 1.395850 2.387756 0.000000 2.715880 5.410480 5.982869 4.939001 6.896745 6.772042 5.805240 8.265359 6.944873 3.825389 2.440747 1.390941 2.781241 0.000000 4.530933 4.442893 5.246201 4.273891 5.583153 5.592387 4.880199 7.050184 5.186626 3.834782 2.430716 2.764693 1.392127 2.409395 0.000000 4.015753 5.421889 6.109317 5.131718 6.749262 6.695514 5.861641 8.189497 6.496066 4.333946 2.815218 2.401495 2.411969 1.392247 1.392618 0.000000 7.290549 2.043134 4.479324 3.156738 2.221083 1.090002 3.303600 3.156673 2.679602 4.420747 5.038921 6.363230 4.715985 7.235290 5.822271 6.998974 0.000000 6.780719 2.078359 3.921772 2.685814 2.185575 1.096747 2.845807 2.650673 3.473519 3.912586 5.010107 6.260861 5.162161 7.386044 6.469767 7.473040 1.793166 0.000000 7.741583 3.840535 3.201169 3.596213 2.178603 2.786260 2.777959 1.093004 3.490858 4.848493 6.054282 7.315861 6.212200 8.480505 7.538223 8.574989 3.535494 2.443319 0.000000 8.808088 4.221506 4.047126 4.365232 2.169877 2.888051 3.481073 1.093912 2.780521 5.776321 6.702282 8.068807 6.489565 9.066321 7.679115 8.891220 3.124583 2.952267 1.774787 0.000000 8.140773 4.438575 2.795812 4.009862 2.157951 3.495863 2.762813 1.091710 2.770518 5.255686 6.175337 7.468225 6.065131 8.472847 7.252435 8.374935 4.103371 3.675520 1.766183 1.774859 0.000000 6.916481 2.845596 3.537476 3.118893 2.188850 2.720782 2.764777 3.487537 1.092819 4.194607 4.238012 5.580998 3.381983 6.159965 4.244653 5.594296 2.717144 3.789264 4.337784 3.767045 3.789847 0.000000 7.622742 3.957557 2.968865 3.728905 2.175420 3.483734 2.715792 2.810678 1.091948 4.858948 5.136659 6.450971 4.482332 7.113363 5.370628 6.642884 3.749334 4.323410 3.806663 3.176209 2.605736 1.772093 0.000000 8.394749 3.765060 4.166934 4.148800 2.172042 2.894459 3.455172 2.745573 1.093776 5.469187 5.826216 7.207949 5.115219 7.887765 6.013122 7.363203 2.669814 3.735160 3.760796 2.543569 3.075539 1.769503 1.774339 0.000000 2.992906 3.303851 2.630929 2.022133 4.080298 4.224610 2.630598 4.996339 4.913493 1.093463 2.151464 2.851192 3.234207 4.161090 4.430509 4.803828 5.171796 4.444328 4.869162 5.993713 5.182233 4.762952 5.064257 5.931253 0.000000 2.876476 2.635467 3.861278 2.060380 4.337104 3.831176 3.299953 5.401994 5.259372 1.092969 2.156000 2.804436 3.291413 4.137282 4.480544 4.820441 4.627839 3.932792 5.195263 6.232828 5.908760 4.952592 5.742815 6.129638 1.762691 0.000000 4.879693 2.583931 3.588614 2.497016 3.450118 3.529966 2.949807 4.940216 3.164986 2.746963 2.137750 3.368361 1.081352 3.862558 2.146580 3.391026 3.831474 4.467349 5.462422 5.543100 5.234847 2.305049 3.527585 4.041427 3.464061 3.543942 0.000000 2.828596 6.392606 6.888243 5.892610 7.925493 7.775922 6.778444 9.264642 8.016303 4.675106 3.412160 2.143844 3.863561 1.082498 3.398102 2.160094 8.257091 8.333429 9.427440 10.091807 9.457546 7.241638 8.162201 8.966985 4.900657 4.858312 4.944872 0.000000 5.614618 4.894298 5.729963 4.888983 5.805461 5.879643 5.333298 7.267133 5.129476 4.698867 3.406543 3.848349 2.147095 3.393522 1.083687 2.152383 5.947654 6.852077 7.883626 7.783757 7.442698 4.118448 5.283505 5.833037 5.315923 5.383354 2.468948 4.299221 0.000000 4.861624 6.419104 7.094178 6.189229 7.706617 7.667117 6.875193 9.155421 7.324488 5.417553 3.898885 3.383453 3.397659 2.145770 2.156104 1.083676 7.895114 8.481361 9.590666 9.821689 9.312486 6.379319 7.431455 8.142426 5.864923 5.883134 4.291014 2.486738 2.489129 0.000000 C12H14ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3236,-1.9003,.0142;-1.356,-.0769,1.5378;-1.7899,-.8352,-1.8353;-.9817,-.6778,.3069;-3.1485,.1232,.004;-2.8003,-.0966,1.4828;-1.9185,-.5154,-.6681;-4.4319,-.579,-.4371;-3.1758,1.6179,-.3632;.391,-1.0826,.1818;1.3962,.0505,.068;2.7642,-.225,-.0188;1.0064,1.3903,.0293;3.7151,.7828,-.1408;1.9423,2.4137,-.0923;3.2989,2.1108,-.1775;-3.147,.6917,2.1511;-3.1561,-1.0731,1.8331;-4.4112,-1.6422,-.1844;-5.3037,-.1251,.043;-4.5468,-.4938,-1.5194;-2.292,2.1375,.0153;-3.211,1.7424,-1.4474;-4.0601,2.0935,.0705;.4283,-1.7029,-.7179;.639,-1.7231,1.032;-.0457,1.6284,.1054;4.764,.5239,-.2084;1.611,3.4451,-.1193;4.035,2.9005,-.2724; 0.9341907 0.2701444 0.2379733 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= 444 RedAO= T EigKep= 2.74D-06 NBF= 444 NBsUse= 442 1.00D-06 EigRej= 7.56D-07 NBFU= 442 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= 460 460 460 460 460 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.30371337042 -1131.30371337 1 1.127409066436e+03 -5.085840275021e+03 1.612721854681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415145571 LenY= 1414933511 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9270 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.24% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.57D-14 1.08D-09 XBig12= 1.73D+02 6.75D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.57D-14 1.08D-09 XBig12= 3.88D+01 1.99D+00. 90 vectors produced by pass 2 Test12= 2.57D-14 1.08D-09 XBig12= 4.73D-01 8.18D-02. 90 vectors produced by pass 3 Test12= 2.57D-14 1.08D-09 XBig12= 1.60D-03 5.92D-03. 90 vectors produced by pass 4 Test12= 2.57D-14 1.08D-09 XBig12= 3.47D-06 2.19D-04. 82 vectors produced by pass 5 Test12= 2.57D-14 1.08D-09 XBig12= 5.40D-09 7.82D-06. 30 vectors produced by pass 6 Test12= 2.57D-14 1.08D-09 XBig12= 5.73D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.57D-14 1.08D-09 XBig12= 7.10D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 565 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.885 -2.624 169.632 -0.391 -0.489 122.083 263.216 -10.539 267.174 -0.164 1.623 200.313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25206.100S Mon Oct 7 20:50:11 2024 -101.55983 -19.18704 -19.10216 -14.40178 -10.28237 -10.24563 -10.24265 -10.23330 -10.21113 -10.20714 -10.19416 -10.19093 -10.19031 -10.18856 -10.18015 -10.17606 -9.47448 -7.23892 -7.22939 -7.22903 -1.12586 -1.04339 -0.91284 -0.89225 -0.84620 -0.84070 -0.78788 -0.74959 -0.72672 -0.71037 -0.70617 -0.63677 -0.61422 -0.60013 -0.57808 -0.53450 -0.52533 -0.50468 -0.48518 -0.47893 -0.47286 -0.45806 -0.45618 -0.45064 -0.43971 -0.43306 -0.42777 -0.42075 -0.40417 -0.39453 -0.39025 -0.38290 -0.37565 -0.37320 -0.36842 -0.35600 -0.34368 -0.33285 -0.32320 -0.27012 -0.26911 -0.25702 -0.24067 -0.03005 -0.02809 -0.00589 -0.00155 0.00186 0.00604 0.01801 0.01870 0.02421 0.03003 0.04145 0.04425 0.04570 0.04788 0.04987 0.05496 0.06141 0.06654 0.06933 0.07287 0.08099 0.08290 0.09284 0.09636 0.09849 0.10005 0.10276 0.10877 0.11393 0.11656 0.12228 0.12438 0.12944 0.13498 0.13899 0.14401 0.14804 0.15076 0.15235 0.15681 0.16389 0.16744 0.16990 0.17619 0.17914 0.18611 0.19086 0.19150 0.19539 0.19701 0.20031 0.20213 0.20730 0.20915 0.21191 0.21526 0.21988 0.22396 0.22903 0.23286 0.23665 0.24107 0.24377 0.24992 0.25299 0.26371 0.26416 0.26669 0.27040 0.27685 0.28049 0.28379 0.29150 0.29303 0.30110 0.30752 0.31051 0.31366 0.31538 0.32112 0.32526 0.33637 0.33981 0.34790 0.35055 0.36075 0.37153 0.37822 0.38325 0.40434 0.41152 0.41479 0.42477 0.43378 0.44200 0.44451 0.45452 0.46607 0.47274 0.48476 0.48622 0.50374 0.51408 0.52375 0.52624 0.53030 0.53476 0.54168 0.54334 0.54561 0.55728 0.57466 0.58041 0.59001 0.59504 0.59682 0.60377 0.61685 0.62282 0.63465 0.64059 0.64236 0.65228 0.66029 0.66634 0.67011 0.67295 0.67882 0.68581 0.69227 0.70024 0.70833 0.71438 0.72448 0.73252 0.74457 0.74858 0.75310 0.75673 0.75792 0.77226 0.79062 0.80211 0.81844 0.82355 0.82804 0.83707 0.84806 0.86694 0.87642 0.87794 0.89372 0.89695 0.90483 0.91341 0.92519 0.94687 0.95811 0.96993 0.98225 0.99856 1.00275 1.02466 1.03210 1.04075 1.04922 1.06228 1.07178 1.07534 1.10194 1.11861 1.13733 1.14678 1.16514 1.17085 1.19005 1.21040 1.23430 1.25490 1.26038 1.26959 1.28915 1.29268 1.30262 1.31300 1.33288 1.36090 1.36915 1.40353 1.40724 1.44247 1.44606 1.45413 1.46475 1.47567 1.48289 1.49979 1.50805 1.51220 1.52046 1.53860 1.54297 1.55518 1.55936 1.56624 1.57473 1.58331 1.59076 1.59773 1.63194 1.63826 1.64252 1.64995 1.65563 1.66716 1.67678 1.68865 1.71066 1.72012 1.72718 1.72983 1.73988 1.74087 1.75726 1.76250 1.79176 1.80184 1.81202 1.83487 1.85483 1.86890 1.87836 1.89270 1.90240 1.90591 1.91862 1.93758 1.94393 1.95494 1.95954 1.97062 1.98702 2.00160 2.01473 2.03135 2.05054 2.07117 2.08543 2.09308 2.11906 2.12566 2.14967 2.15817 2.17292 2.20143 2.21804 2.23876 2.24515 2.28938 2.30772 2.31343 2.31994 2.34970 2.36202 2.39405 2.41047 2.41662 2.44393 2.46406 2.46932 2.48161 2.49910 2.50286 2.52167 2.53137 2.54093 2.54509 2.55243 2.56466 2.57626 2.58460 2.60472 2.62707 2.62775 2.64163 2.66003 2.68648 2.69125 2.70579 2.71838 2.73315 2.74916 2.75921 2.76303 2.77126 2.79494 2.79874 2.81472 2.82021 2.83312 2.85137 2.86763 2.88796 2.90254 2.90732 2.91894 2.93546 2.94174 2.95260 2.98757 3.01026 3.03694 3.03758 3.08499 3.09118 3.15118 3.16945 3.18008 3.19892 3.22327 3.26091 3.33235 3.35706 3.38318 3.38373 3.41005 3.51949 3.53464 3.55023 3.56227 3.59685 3.66578 3.71730 3.76032 3.77627 3.79981 3.81416 3.83071 3.83835 3.84979 3.93471 4.01954 4.02605 4.03265 4.08504 4.18741 4.20308 4.24688 4.29457 4.33963 4.56497 4.83808 4.98878 5.09245 5.14147 5.27656 5.43199 5.64268 5.83202 9.80188 23.52696 23.79835 23.85532 23.87526 23.90810 23.92031 23.95798 23.96461 23.97100 24.04905 24.08146 24.17715 25.84931 26.18118 26.66156 35.49361 49.92719 50.04641 215.79809 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 Cl O O N 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 0.441746 0.029631 -0.332866 0.013984 0.317579 -0.353846 -0.075841 -0.523456 -0.430120 -1.058781 0.600984 0.125357 -0.156316 -0.213007 -0.298071 -0.311590 0.167784 0.152261 0.147383 0.141041 0.175661 0.144961 0.177819 0.146706 0.228217 0.206661 0.131643 0.145909 0.125949 0.132618 -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 Cl O O N C C C C C C C C C C C C 0.441746 0.029631 -0.332866 0.013984 0.317579 -0.033801 -0.075841 -0.059371 0.039366 -0.623902 0.600984 0.125357 -0.024673 -0.067099 -0.172122 -0.178972 0.00000 -6.14009859e-01 8.27614670e-01 9.19697441e-01 2.00885063e+02 -2.62425405e+00 1.69631872e+02 -3.91084357e-01 -4.89494070e-01 1.22082828e+02 -5.1116 -1.0098 -0.0026 -0.0025 -0.0021 1.9792 22.1049 32.2865 53.0749 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0829 32.2849 53.0744 94.0190 136.4470 159.2803 193.5504 213.5000 224.0538 239.1025 252.4609 279.8320 294.7821 303.8156 347.3449 384.2703 407.1486 415.4829 439.6576 515.3691 546.1427 578.7001 618.2223 687.3778 705.1110 710.3485 727.5242 735.0634 756.6020 806.9415 857.0153 864.3131 900.0594 952.7012 957.8029 967.7603 983.1052 995.7614 996.8694 1039.0142 1049.1337 1052.3897 1070.5324 1140.4422 1159.5982 1195.6559 1199.6856 1212.2179 1227.3944 1253.8241 1283.3034 1301.6891 1303.8733 1316.7466 1375.3006 1395.8360 1402.5235 1423.7869 1442.7330 1452.9048 1472.9473 1484.4110 1491.0453 1502.7575 1504.7289 1505.9414 1514.7711 1612.3727 1636.4921 1764.7154 3011.0755 3025.1145 3028.8032 3048.6454 3090.5409 3090.6228 3093.2099 3106.8183 3110.8386 3112.9361 3170.5835 3185.5740 3199.7613 3213.5715 5.6086 4.9365 4.4209 4.0761 4.7079 9.4804 4.4324 1.2266 3.0857 2.5552 1.4173 5.3725 2.4315 2.3738 2.5923 2.8132 3.6812 8.4888 2.9485 3.5459 3.8465 4.6028 4.8733 6.3891 4.3866 4.9821 5.9405 6.8397 1.2484 4.9122 1.6453 1.9620 2.3931 1.5999 1.5774 1.6309 4.6214 1.3796 1.4618 2.0661 1.6949 5.6823 2.2831 2.7341 2.0210 1.1269 1.9269 2.4074 2.7074 1.8805 1.8599 1.6780 1.6351 3.7754 1.4107 1.4027 1.2440 1.2341 1.4020 2.1639 2.0568 1.0488 1.0490 1.1132 1.4953 1.3965 1.0661 5.6258 5.9844 11.7520 1.0663 1.0351 1.0367 1.0593 1.1034 1.1021 1.1015 1.1023 1.1013 1.1000 1.0867 1.0920 1.0952 1.0917 0.0016 0.0030 0.0073 0.0212 0.0516 0.1417 0.0978 0.0329 0.0913 0.0861 0.0532 0.2479 0.1245 0.1291 0.1843 0.2448 0.3595 0.8634 0.3358 0.5549 0.6760 0.9082 1.0974 1.7786 1.2850 1.4812 1.8526 2.1774 0.4211 1.8846 0.7120 0.8635 1.1422 0.8556 0.8526 0.8999 2.6316 0.8059 0.8559 1.3142 1.0991 3.7079 1.5416 2.0951 1.6011 0.9492 1.6339 2.0843 2.4031 1.7418 1.8047 1.6751 1.6378 3.8567 1.5721 1.6102 1.4417 1.4740 1.7194 2.6912 2.6292 1.3616 1.3741 1.4812 1.9948 1.8660 1.4412 8.6172 9.4427 21.5631 5.6961 5.5812 5.6034 5.8010 6.2095 6.2023 6.2097 6.2686 6.2794 6.2805 6.4362 6.5291 6.6067 6.6422 0.3665 0.6029 1.5111 0.8962 0.0141 0.6295 0.7976 0.3903 0.6675 5.7191 2.3729 2.1282 8.1767 3.9773 1.6770 0.9065 5.9034 5.1506 4.3738 0.4123 12.8840 2.8240 3.4276 26.1103 4.0996 6.0367 1.4205 2.9946 58.0019 4.5423 0.3550 7.6768 5.9718 1.9384 3.8500 8.8709 32.4762 4.8253 6.5175 42.6231 3.8300 58.9479 10.0832 17.1915 3.9467 0.5292 5.9782 1.6921 5.8899 1.4519 0.7012 9.7914 57.2741 5.3786 13.6760 17.2680 11.5081 2.6496 54.9430 120.0119 32.1771 1.3912 2.4867 4.6952 19.4598 11.9929 13.0823 11.6055 6.7342 320.5092 45.6517 26.3438 29.9932 8.3502 0.6450 13.1331 37.9771 4.3941 19.7706 19.6114 1.7640 10.5025 5.7067 3.4138 0.04 0.01 0.18 0.06 -0.13 -0.03 -0.08 0.16 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1131.3037134 5.522E-9 5.841E-6 0.240647 0.255808 -1131.0479053 -1131.0469611 -1131.1068073 8.2868687,0.5863185,-8.8731872,1.1691605,-4.1198996,-4.193319 C01 [X(C12H14Cl1N1O2)] -0.6973511 0.943377 0.7290671 -0.2225668 0.2220462 -0.0547208 0.2665476 -0.6761809 0.1378043 -0.0572596 0.1275306 -0.0907731 -0.8284631 -0.0090002 0.0687391 0.0035118 -0.2384978 -0.1565522 -0.0765061 -0.0689774 -0.4191383 -0.5940445 0.1085761 0.1516152 -0.0127778 -0.5235876 -0.3951868 -0.1844484 -0.383847 -1.1978622 -0.7965107 -0.2089892 -0.5690299 0.0335526 -0.1284525 0.3361612 -0.4157988 0.0118106 -0.3688151 -0.1060413 0.1517089 0.133054 0.1429408 0.0348537 -0.0406267 0.0258426 -0.0701838 -0.0115183 0.7173554 0.0226359 -0.1397972 0.0681905 0.2943087 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-0.0386173 0.0245346 -0.0090199 0.0313328 0.0736126 0.0120871 -0.0053929 0.0136868 0.1355397 0.0524154 0.0538033 -0.0114014 0.0313652 -0.0692299 0.0406483 -0.0063082 0.0424966 0.1254726 -0.0106379 -0.0753513 0.012732 -0.0766242 -0.0220323 0.0318896 0.0147481 0.0330813 0.1316906 200.4714171|-1.2448706|168.2608874|6.3568771|-7.7773477|123.8674589 0.000000468 -0.000000191 0.000000729 0.000006955 0.000002312 -0.000000016 -0.000003867 0.000002162 0.000001617 -0.000002841 0.000006335 0.000035164 -0.000001376 0.000005008 0.000010230 -0.000003428 -0.000006845 -0.000011329 0.000005087 -0.000007304 -0.000025149 -0.000001123 -0.000001659 -0.000004539 -0.000002853 0.000001267 -0.000001649 0.000003783 0.000013574 -0.000006272 -0.000005591 -0.000004666 0.000002310 0.000001917 -0.000008452 -0.000002175 -0.000000413 0.000000790 -0.000000775 -0.000002994 0.000005672 0.000000190 0.000000044 0.000003177 -0.000001619 0.000002832 0.000000217 0.000001744 0.000003415 -0.000000467 0.000001790 0.000000443 0.000000057 0.000003089 -0.000001774 0.000000084 0.000000441 -0.000000253 -0.000000121 -0.000001047 0.000000590 0.000000028 -0.000001496 0.000002098 0.000000616 -0.000002147 0.000001722 0.000000668 0.000000016 0.000000732 -0.000000936 0.000002528 -0.000002621 -0.000000378 -0.000004542 0.000001418 -0.000009344 -0.000003069 -0.000002119 -0.000000123 0.000003108 0.000000462 -0.000001506 0.000000614 -0.000000875 -0.000000008 0.000001174 0.000000161 0.000000034 0.000001080 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2788,-1.7396,.6572;-1.5315,.181,1.5038;-1.6772,-1.0947,-1.7353;-1.05,-.5918,.4142;-3.1938,.1005,-.1801;-2.966,.1181,1.3378;-1.9052,-.6033,-.6455;-4.4282,-.6919,-.6081;-3.2084,1.5203,-.7747;.333,-.9775,.4628;1.3307,.149,.2556;2.7044,-.1032,.3215;.9297,1.4572,-.0204;3.6502,.8968,.1214;1.8603,2.4724,-.2238;3.2228,2.1932,-.1529;-3.3758,.9906,1.8467;-3.3379,-.8017,1.8054;-4.4158,-1.7031,-.1934;-5.3419,-.1913,-.2748;-4.4545,-.7761,-1.6963;-2.3649,2.113,-.4119;-3.1557,1.4766,-1.8645;-4.1309,2.035,-.4914;.4515,-1.727,-.3245;.5177,-1.4741,1.4187;-.1278,1.6785,-.0658;4.7041,.6562,.1782;1.5202,3.4792,-.436;3.9548,2.9766,-.3099; Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H14ClNO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2788,-1.7396,.6572;-1.5315,.181,1.5038;-1.6772,-1.0947,-1.7353;-1.05,-.5918,.4142;-3.1938,.1005,-.1801;-2.966,.1181,1.3378;-1.9052,-.6033,-.6455;-4.4282,-.6919,-.6081;-3.2084,1.5203,-.7747;.333,-.9775,.4628;1.3307,.149,.2556;2.7044,-.1032,.3215;.9297,1.4572,-.0204;3.6502,.8968,.1214;1.8603,2.4724,-.2238;3.2228,2.1932,-.1529;-3.3758,.9906,1.8467;-3.3379,-.8017,1.8054;-4.4158,-1.7031,-.1934;-5.3419,-.1913,-.2748;-4.4545,-.7761,-1.6963;-2.3649,2.113,-.4119;-3.1557,1.4766,-1.8645;-4.1309,2.035,-.4914;.4515,-1.727,-.3245;.5177,-1.4741,1.4187;-.1278,1.6785,-.0658;4.7041,.6562,.1782;1.5202,3.4792,-.436;3.9548,2.9766,-.3099; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction clomazone CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 14 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 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 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 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 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 460 A 444 A 444 705 460 63 63 1214.4377073050 30 30 30 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 -0.0320667716 0.000000 5.248264 0.000000 5.540984 3.484345 0.000000 4.485008 1.419933 2.294963 0.000000 6.780971 2.367541 2.479362 2.329846 0.000000 6.550744 1.445490 3.546286 2.242335 1.534994 0.000000 5.464659 2.318228 1.217073 1.361785 1.540216 2.362024 0.000000 7.880136 3.689601 3.000094 3.530893 1.528001 2.565296 2.524793 0.000000 7.400062 3.130069 3.178911 3.245451 1.539395 2.547099 2.494879 2.531705 0.000000 3.049058 2.429376 2.980974 1.436562 3.743412 3.584580 2.525404 4.888434 4.506785 0.000000 2.742857 3.122695 3.815518 2.498363 4.545690 4.431046 3.442244 5.883700 4.852335 1.518999 0.000000 1.766495 4.406944 4.940847 3.787192 5.922963 5.765018 4.736397 7.216934 6.228801 2.531389 1.398184 0.000000 4.024584 3.163743 4.030992 2.882090 4.343861 4.337573 3.559877 5.802628 4.206684 2.552861 1.395850 2.387756 0.000000 2.715880 5.410480 5.982869 4.939001 6.896745 6.772042 5.805240 8.265359 6.944873 3.825389 2.440747 1.390941 2.781241 0.000000 4.530933 4.442893 5.246201 4.273891 5.583153 5.592387 4.880199 7.050184 5.186626 3.834782 2.430716 2.764693 1.392127 2.409395 0.000000 4.015753 5.421889 6.109317 5.131718 6.749262 6.695514 5.861641 8.189497 6.496066 4.333946 2.815218 2.401495 2.411969 1.392247 1.392618 0.000000 7.290549 2.043134 4.479324 3.156738 2.221083 1.090002 3.303600 3.156673 2.679602 4.420747 5.038921 6.363230 4.715985 7.235290 5.822271 6.998974 0.000000 6.780719 2.078359 3.921772 2.685814 2.185575 1.096747 2.845807 2.650673 3.473519 3.912586 5.010107 6.260861 5.162161 7.386044 6.469767 7.473040 1.793166 0.000000 7.741583 3.840535 3.201169 3.596213 2.178603 2.786260 2.777959 1.093004 3.490858 4.848493 6.054282 7.315861 6.212200 8.480505 7.538223 8.574989 3.535494 2.443319 0.000000 8.808088 4.221506 4.047126 4.365232 2.169877 2.888051 3.481073 1.093912 2.780521 5.776321 6.702282 8.068807 6.489565 9.066321 7.679115 8.891220 3.124583 2.952267 1.774787 0.000000 8.140773 4.438575 2.795812 4.009862 2.157951 3.495863 2.762813 1.091710 2.770518 5.255686 6.175337 7.468225 6.065131 8.472847 7.252435 8.374935 4.103371 3.675520 1.766183 1.774859 0.000000 6.916481 2.845596 3.537476 3.118893 2.188850 2.720782 2.764777 3.487537 1.092819 4.194607 4.238012 5.580998 3.381983 6.159965 4.244653 5.594296 2.717144 3.789264 4.337784 3.767045 3.789847 0.000000 7.622742 3.957557 2.968865 3.728905 2.175420 3.483734 2.715792 2.810678 1.091948 4.858948 5.136659 6.450971 4.482332 7.113363 5.370628 6.642884 3.749334 4.323410 3.806663 3.176209 2.605736 1.772093 0.000000 8.394749 3.765060 4.166934 4.148800 2.172042 2.894459 3.455172 2.745573 1.093776 5.469187 5.826216 7.207949 5.115219 7.887765 6.013122 7.363203 2.669814 3.735160 3.760796 2.543569 3.075539 1.769503 1.774339 0.000000 2.992906 3.303851 2.630929 2.022133 4.080298 4.224610 2.630598 4.996339 4.913493 1.093463 2.151464 2.851192 3.234207 4.161090 4.430509 4.803828 5.171796 4.444328 4.869162 5.993713 5.182233 4.762952 5.064257 5.931253 0.000000 2.876476 2.635467 3.861278 2.060380 4.337104 3.831176 3.299953 5.401994 5.259372 1.092969 2.156000 2.804436 3.291413 4.137282 4.480544 4.820441 4.627839 3.932792 5.195263 6.232828 5.908760 4.952592 5.742815 6.129638 1.762691 0.000000 4.879693 2.583931 3.588614 2.497016 3.450118 3.529966 2.949807 4.940216 3.164986 2.746963 2.137750 3.368361 1.081352 3.862558 2.146580 3.391026 3.831474 4.467349 5.462422 5.543100 5.234847 2.305049 3.527585 4.041427 3.464061 3.543942 0.000000 2.828596 6.392606 6.888243 5.892610 7.925493 7.775922 6.778444 9.264642 8.016303 4.675106 3.412160 2.143844 3.863561 1.082498 3.398102 2.160094 8.257091 8.333429 9.427440 10.091807 9.457546 7.241638 8.162201 8.966985 4.900657 4.858312 4.944872 0.000000 5.614618 4.894298 5.729963 4.888983 5.805461 5.879643 5.333298 7.267133 5.129476 4.698867 3.406543 3.848349 2.147095 3.393522 1.083687 2.152383 5.947654 6.852077 7.883626 7.783757 7.442698 4.118448 5.283505 5.833037 5.315923 5.383354 2.468948 4.299221 0.000000 4.861624 6.419104 7.094178 6.189229 7.706617 7.667117 6.875193 9.155421 7.324488 5.417553 3.898885 3.383453 3.397659 2.145770 2.156104 1.083676 7.895114 8.481361 9.590666 9.821689 9.312486 6.379319 7.431455 8.142426 5.864923 5.883134 4.291014 2.486738 2.489129 0.000000 C12H14ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3236,-1.9003,.0142;-1.356,-.0769,1.5378;-1.7899,-.8352,-1.8353;-.9817,-.6778,.3069;-3.1485,.1232,.004;-2.8003,-.0966,1.4828;-1.9185,-.5154,-.6681;-4.4319,-.579,-.4371;-3.1758,1.6179,-.3632;.391,-1.0826,.1818;1.3962,.0505,.068;2.7642,-.225,-.0188;1.0064,1.3903,.0293;3.7151,.7828,-.1408;1.9423,2.4137,-.0923;3.2989,2.1108,-.1775;-3.147,.6917,2.1511;-3.1561,-1.0731,1.8331;-4.4112,-1.6422,-.1844;-5.3037,-.1251,.043;-4.5468,-.4938,-1.5194;-2.292,2.1375,.0153;-3.211,1.7424,-1.4474;-4.0601,2.0935,.0705;.4283,-1.7029,-.7179;.639,-1.7231,1.032;-.0457,1.6284,.1054;4.764,.5239,-.2084;1.611,3.4451,-.1193;4.035,2.9005,-.2724; 0.9341907 0.2701444 0.2379733 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= 444 RedAO= T EigKep= 2.74D-06 NBF= 444 NBsUse= 442 1.00D-06 EigRej= 7.56D-07 NBFU= 442 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= 460 460 460 460 460 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.30371337041 -1131.30371337050 -0.000000000095 -1131.30371337 2 1.127409066340e+03 -5.085840275163e+03 1.612721854919e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415145571 LenY= 1414933511 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. PT470.100S Mon Oct 7 20:52:20 2024 -101.55983 -19.18704 -19.10216 -14.40178 -10.28237 -10.24563 -10.24265 -10.23330 -10.21113 -10.20714 -10.19416 -10.19093 -10.19031 -10.18856 -10.18015 -10.17606 -9.47448 -7.23892 -7.22939 -7.22903 -1.12586 -1.04339 -0.91284 -0.89225 -0.84620 -0.84070 -0.78788 -0.74959 -0.72672 -0.71037 -0.70617 -0.63677 -0.61422 -0.60013 -0.57808 -0.53450 -0.52533 -0.50468 -0.48518 -0.47893 -0.47286 -0.45806 -0.45618 -0.45064 -0.43971 -0.43306 -0.42777 -0.42075 -0.40417 -0.39453 -0.39025 -0.38290 -0.37565 -0.37320 -0.36842 -0.35600 -0.34368 -0.33285 -0.32320 -0.27012 -0.26911 -0.25702 -0.24067 -0.03005 -0.02809 -0.00589 -0.00155 0.00186 0.00604 0.01801 0.01870 0.02421 0.03003 0.04145 0.04425 0.04570 0.04788 0.04987 0.05496 0.06141 0.06654 0.06933 0.07287 0.08099 0.08290 0.09284 0.09636 0.09849 0.10005 0.10276 0.10877 0.11393 0.11656 0.12228 0.12438 0.12944 0.13498 0.13899 0.14401 0.14804 0.15076 0.15235 0.15681 0.16389 0.16744 0.16990 0.17619 0.17914 0.18611 0.19086 0.19150 0.19539 0.19701 0.20031 0.20213 0.20730 0.20915 0.21191 0.21526 0.21988 0.22396 0.22903 0.23286 0.23665 0.24107 0.24377 0.24992 0.25299 0.26371 0.26416 0.26669 0.27040 0.27685 0.28049 0.28379 0.29150 0.29303 0.30110 0.30752 0.31051 0.31366 0.31538 0.32112 0.32526 0.33637 0.33981 0.34790 0.35055 0.36075 0.37153 0.37822 0.38325 0.40434 0.41152 0.41479 0.42477 0.43378 0.44200 0.44451 0.45452 0.46607 0.47274 0.48476 0.48622 0.50374 0.51408 0.52375 0.52624 0.53030 0.53476 0.54168 0.54334 0.54561 0.55728 0.57466 0.58041 0.59001 0.59504 0.59682 0.60377 0.61685 0.62282 0.63465 0.64059 0.64236 0.65228 0.66029 0.66634 0.67011 0.67295 0.67882 0.68581 0.69227 0.70024 0.70833 0.71438 0.72448 0.73252 0.74457 0.74858 0.75310 0.75673 0.75792 0.77226 0.79062 0.80211 0.81844 0.82355 0.82804 0.83707 0.84806 0.86694 0.87642 0.87794 0.89372 0.89695 0.90483 0.91341 0.92519 0.94687 0.95811 0.96993 0.98225 0.99856 1.00275 1.02466 1.03210 1.04075 1.04922 1.06228 1.07178 1.07534 1.10194 1.11861 1.13733 1.14678 1.16514 1.17085 1.19005 1.21040 1.23430 1.25490 1.26038 1.26959 1.28915 1.29268 1.30262 1.31300 1.33288 1.36090 1.36915 1.40353 1.40724 1.44247 1.44606 1.45413 1.46475 1.47567 1.48289 1.49979 1.50805 1.51220 1.52046 1.53860 1.54297 1.55518 1.55936 1.56624 1.57473 1.58331 1.59076 1.59773 1.63194 1.63826 1.64252 1.64995 1.65563 1.66716 1.67678 1.68865 1.71066 1.72012 1.72718 1.72983 1.73988 1.74087 1.75726 1.76250 1.79176 1.80184 1.81202 1.83487 1.85483 1.86890 1.87836 1.89270 1.90240 1.90591 1.91862 1.93758 1.94393 1.95494 1.95954 1.97062 1.98702 2.00160 2.01473 2.03135 2.05054 2.07117 2.08543 2.09308 2.11906 2.12566 2.14967 2.15817 2.17292 2.20143 2.21804 2.23876 2.24515 2.28938 2.30772 2.31343 2.31994 2.34970 2.36202 2.39405 2.41047 2.41662 2.44393 2.46406 2.46932 2.48161 2.49910 2.50286 2.52167 2.53137 2.54093 2.54509 2.55243 2.56466 2.57626 2.58460 2.60472 2.62707 2.62775 2.64163 2.66003 2.68648 2.69125 2.70579 2.71838 2.73315 2.74916 2.75921 2.76303 2.77126 2.79494 2.79874 2.81472 2.82021 2.83312 2.85137 2.86763 2.88796 2.90254 2.90732 2.91894 2.93546 2.94174 2.95260 2.98757 3.01026 3.03694 3.03758 3.08499 3.09118 3.15118 3.16945 3.18008 3.19892 3.22327 3.26091 3.33235 3.35706 3.38318 3.38373 3.41005 3.51949 3.53464 3.55023 3.56227 3.59685 3.66578 3.71730 3.76032 3.77627 3.79981 3.81416 3.83071 3.83835 3.84979 3.93471 4.01954 4.02605 4.03265 4.08504 4.18741 4.20308 4.24688 4.29457 4.33963 4.56497 4.83808 4.98878 5.09245 5.14147 5.27656 5.43199 5.64268 5.83202 9.80188 23.52696 23.79835 23.85532 23.87526 23.90810 23.92031 23.95798 23.96461 23.97100 24.04905 24.08146 24.17715 25.84931 26.18118 26.66156 35.49361 49.92719 50.04641 215.79809 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 Cl O O N 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 0.441746 0.029631 -0.332866 0.013984 0.317579 -0.353846 -0.075841 -0.523456 -0.430120 -1.058781 0.600984 0.125357 -0.156316 -0.213007 -0.298071 -0.311590 0.167784 0.152261 0.147383 0.141041 0.175661 0.144961 0.177819 0.146706 0.228217 0.206661 0.131643 0.145909 0.125949 0.132618 -0.00000 -1.5607 2.1036 2.3376 3.5107 -89.6616 -97.6806 -112.1524 2.0185 -7.2154 -3.5460 10.1700 2.1509 -12.3209 2.0185 -7.2154 -3.5460 -25.7548 -0.7345 15.6526 3.4539 22.9193 12.6008 -3.6842 -2.1611 3.0054 3.0900 -4398.0025 -1095.8886 -499.1027 48.4874 -60.2401 7.7987 -4.9211 -28.1832 -7.8600 -942.2312 -882.7984 -286.7420 -12.6529 -13.5321 -34.4936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction clomazone CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1131.3037134 RMSD=5.670e-09 Dipole=-0.697351,0.9433773,0.7290679 Quadrupole=8.286869,0.5863204,-8.8731894,1.1691603,-4.1198995,-4.1933205 PG=C01 [X(C12H14Cl1N1O2)] 0 3.2788085382 -1.7396205606 0.6572404711 0 -1.5314849523 0.1809584766 1.5038359566 0 -1.6772173344 -1.0946832465 -1.7353243226 0 -1.0500215386 -0.5918081202 0.4142334338 0 -3.1937961445 0.1004594628 -0.1800556331 0 -2.9660345024 0.1180540702 1.3378443121 0 -1.9052171257 -0.603258167 -0.6454689015 0 -4.4281776608 -0.6918987533 -0.6081404458 0 -3.2083663938 1.5203083522 -0.7746594654 0 0.3329521717 -0.9774703954 0.4627858127 0 1.330707376 0.1489937194 0.255614299 0 2.7043762013 -0.103215685 0.3215174109 0 0.9296621985 1.4571919945 -0.020386964 0 3.6501789942 0.8968449798 0.1213892013 0 1.8602793307 2.4723799531 -0.2237685452 0 3.222778076 2.1931553236 -0.1529470591 0 -3.3757641172 0.9905648892 1.8467170527 0 -3.337853513 -0.8017239408 1.8054045121 0 -4.4158088338 -1.7030972794 -0.1934318513 0 -5.3418872594 -0.1912657534 -0.274757072 0 -4.4545430284 -0.776086664 -1.6962802236 0 -2.3649478174 2.1130031987 -0.4118781112 0 -3.155716001 1.4766056906 -1.8644616346 0 -4.1309436786 2.0350392134 -0.4913765691 0 0.4515300901 -1.7269874461 -0.3245042222 0 0.5176843195 -1.474137149 1.4187030025 0 -0.1278301718 1.6784727569 -0.0658469459 0 4.7040672763 0.656224293 0.1781588031 0 1.5202169578 3.4792127966 -0.4359531933 0 3.9548185715 2.9766360678 -0.309877748 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H14ClNO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2788,-1.7396,.6572;-1.5315,.181,1.5038;-1.6772,-1.0947,-1.7353;-1.05,-.5918,.4142;-3.1938,.1005,-.1801;-2.966,.1181,1.3378;-1.9052,-.6033,-.6455;-4.4282,-.6919,-.6081;-3.2084,1.5203,-.7747;.333,-.9775,.4628;1.3307,.149,.2556;2.7044,-.1032,.3215;.9297,1.4572,-.0204;3.6502,.8968,.1214;1.8603,2.4724,-.2238;3.2228,2.1932,-.1529;-3.3758,.9906,1.8467;-3.3379,-.8017,1.8054;-4.4158,-1.7031,-.1934;-5.3419,-.1913,-.2748;-4.4545,-.7761,-1.6963;-2.3649,2.113,-.4119;-3.1557,1.4766,-1.8645;-4.1309,2.035,-.4914;.4515,-1.727,-.3245;.5177,-1.4741,1.4187;-.1278,1.6785,-.0658;4.7041,.6562,.1782;1.5202,3.4792,-.436;3.9548,2.9766,-.3099; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum clomazone CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 14 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 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 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 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 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 460 A 444 A 444 705 460 63 63 1214.4377073050 30 30 30 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 -0.0320667716 0.000000 5.248264 0.000000 5.540984 3.484345 0.000000 4.485008 1.419933 2.294963 0.000000 6.780971 2.367541 2.479362 2.329846 0.000000 6.550744 1.445490 3.546286 2.242335 1.534994 0.000000 5.464659 2.318228 1.217073 1.361785 1.540216 2.362024 0.000000 7.880136 3.689601 3.000094 3.530893 1.528001 2.565296 2.524793 0.000000 7.400062 3.130069 3.178911 3.245451 1.539395 2.547099 2.494879 2.531705 0.000000 3.049058 2.429376 2.980974 1.436562 3.743412 3.584580 2.525404 4.888434 4.506785 0.000000 2.742857 3.122695 3.815518 2.498363 4.545690 4.431046 3.442244 5.883700 4.852335 1.518999 0.000000 1.766495 4.406944 4.940847 3.787192 5.922963 5.765018 4.736397 7.216934 6.228801 2.531389 1.398184 0.000000 4.024584 3.163743 4.030992 2.882090 4.343861 4.337573 3.559877 5.802628 4.206684 2.552861 1.395850 2.387756 0.000000 2.715880 5.410480 5.982869 4.939001 6.896745 6.772042 5.805240 8.265359 6.944873 3.825389 2.440747 1.390941 2.781241 0.000000 4.530933 4.442893 5.246201 4.273891 5.583153 5.592387 4.880199 7.050184 5.186626 3.834782 2.430716 2.764693 1.392127 2.409395 0.000000 4.015753 5.421889 6.109317 5.131718 6.749262 6.695514 5.861641 8.189497 6.496066 4.333946 2.815218 2.401495 2.411969 1.392247 1.392618 0.000000 7.290549 2.043134 4.479324 3.156738 2.221083 1.090002 3.303600 3.156673 2.679602 4.420747 5.038921 6.363230 4.715985 7.235290 5.822271 6.998974 0.000000 6.780719 2.078359 3.921772 2.685814 2.185575 1.096747 2.845807 2.650673 3.473519 3.912586 5.010107 6.260861 5.162161 7.386044 6.469767 7.473040 1.793166 0.000000 7.741583 3.840535 3.201169 3.596213 2.178603 2.786260 2.777959 1.093004 3.490858 4.848493 6.054282 7.315861 6.212200 8.480505 7.538223 8.574989 3.535494 2.443319 0.000000 8.808088 4.221506 4.047126 4.365232 2.169877 2.888051 3.481073 1.093912 2.780521 5.776321 6.702282 8.068807 6.489565 9.066321 7.679115 8.891220 3.124583 2.952267 1.774787 0.000000 8.140773 4.438575 2.795812 4.009862 2.157951 3.495863 2.762813 1.091710 2.770518 5.255686 6.175337 7.468225 6.065131 8.472847 7.252435 8.374935 4.103371 3.675520 1.766183 1.774859 0.000000 6.916481 2.845596 3.537476 3.118893 2.188850 2.720782 2.764777 3.487537 1.092819 4.194607 4.238012 5.580998 3.381983 6.159965 4.244653 5.594296 2.717144 3.789264 4.337784 3.767045 3.789847 0.000000 7.622742 3.957557 2.968865 3.728905 2.175420 3.483734 2.715792 2.810678 1.091948 4.858948 5.136659 6.450971 4.482332 7.113363 5.370628 6.642884 3.749334 4.323410 3.806663 3.176209 2.605736 1.772093 0.000000 8.394749 3.765060 4.166934 4.148800 2.172042 2.894459 3.455172 2.745573 1.093776 5.469187 5.826216 7.207949 5.115219 7.887765 6.013122 7.363203 2.669814 3.735160 3.760796 2.543569 3.075539 1.769503 1.774339 0.000000 2.992906 3.303851 2.630929 2.022133 4.080298 4.224610 2.630598 4.996339 4.913493 1.093463 2.151464 2.851192 3.234207 4.161090 4.430509 4.803828 5.171796 4.444328 4.869162 5.993713 5.182233 4.762952 5.064257 5.931253 0.000000 2.876476 2.635467 3.861278 2.060380 4.337104 3.831176 3.299953 5.401994 5.259372 1.092969 2.156000 2.804436 3.291413 4.137282 4.480544 4.820441 4.627839 3.932792 5.195263 6.232828 5.908760 4.952592 5.742815 6.129638 1.762691 0.000000 4.879693 2.583931 3.588614 2.497016 3.450118 3.529966 2.949807 4.940216 3.164986 2.746963 2.137750 3.368361 1.081352 3.862558 2.146580 3.391026 3.831474 4.467349 5.462422 5.543100 5.234847 2.305049 3.527585 4.041427 3.464061 3.543942 0.000000 2.828596 6.392606 6.888243 5.892610 7.925493 7.775922 6.778444 9.264642 8.016303 4.675106 3.412160 2.143844 3.863561 1.082498 3.398102 2.160094 8.257091 8.333429 9.427440 10.091807 9.457546 7.241638 8.162201 8.966985 4.900657 4.858312 4.944872 0.000000 5.614618 4.894298 5.729963 4.888983 5.805461 5.879643 5.333298 7.267133 5.129476 4.698867 3.406543 3.848349 2.147095 3.393522 1.083687 2.152383 5.947654 6.852077 7.883626 7.783757 7.442698 4.118448 5.283505 5.833037 5.315923 5.383354 2.468948 4.299221 0.000000 4.861624 6.419104 7.094178 6.189229 7.706617 7.667117 6.875193 9.155421 7.324488 5.417553 3.898885 3.383453 3.397659 2.145770 2.156104 1.083676 7.895114 8.481361 9.590666 9.821689 9.312486 6.379319 7.431455 8.142426 5.864923 5.883134 4.291014 2.486738 2.489129 0.000000 C12H14ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3236,-1.9003,.0142;-1.356,-.0769,1.5378;-1.7899,-.8352,-1.8353;-.9817,-.6778,.3069;-3.1485,.1232,.004;-2.8003,-.0966,1.4828;-1.9185,-.5154,-.6681;-4.4319,-.579,-.4371;-3.1758,1.6179,-.3632;.391,-1.0826,.1818;1.3962,.0505,.068;2.7642,-.225,-.0188;1.0064,1.3903,.0293;3.7151,.7828,-.1408;1.9423,2.4137,-.0923;3.2989,2.1108,-.1775;-3.147,.6917,2.1511;-3.1561,-1.0731,1.8331;-4.4112,-1.6422,-.1844;-5.3037,-.1251,.043;-4.5468,-.4938,-1.5194;-2.292,2.1375,.0153;-3.211,1.7424,-1.4474;-4.0601,2.0935,.0705;.4283,-1.7029,-.7179;.639,-1.7231,1.032;-.0457,1.6284,.1054;4.764,.5239,-.2084;1.611,3.4451,-.1193;4.035,2.9005,-.2724; 0.9341907 0.2701444 0.2379733 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= 444 RedAO= T EigKep= 2.74D-06 NBF= 444 NBsUse= 442 1.00D-06 EigRej= 7.56D-07 NBFU= 442 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= 460 460 460 460 460 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.30371337041 -1131.30371337 1 1.127409066410e+03 -5.085840273736e+03 1.612721853422e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415145571 LenY= 1414933511 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 5.0268 246.65 0.0030 0.000 63 64 0.63561 63 65 -0.30221 -1131.11898112 2 Singlet-A 5.0417 245.92 0.0002 0.000 63 64 0.29523 63 65 0.62786 3 Singlet-A 5.1937 238.72 0.0028 0.000 60 64 0.12198 61 64 -0.33134 61 65 -0.22707 62 64 -0.32054 62 65 0.43931 63 65 0.10434 4 Singlet-A 5.5547 223.20 0.0231 0.000 60 67 -0.21324 60 68 0.37399 60 69 -0.12559 61 68 0.15014 63 66 -0.17261 63 67 0.26370 63 68 -0.32417 5 Singlet-A 5.7002 217.51 0.0051 0.000 63 66 0.63012 63 67 -0.11291 63 68 -0.23588 6 Singlet-A 5.7663 215.01 0.0559 0.000 60 65 -0.10349 61 64 -0.22916 61 65 0.26028 62 64 0.49615 62 65 0.33277 7 Singlet-A 5.8808 210.83 0.0024 0.000 63 66 0.23331 63 67 0.55260 63 68 0.30450 63 69 0.13498 8 Singlet-A 5.9286 209.13 0.0020 0.000 60 64 0.57656 60 65 -0.17788 61 64 0.22195 63 68 0.14270 63 69 0.16578 9 Singlet-A 5.9537 208.25 0.0105 0.000 60 64 -0.25315 60 68 0.14228 63 67 -0.21717 63 68 0.18714 63 69 0.42529 63 70 0.17472 63 71 -0.21427 63 74 -0.12998 10 Singlet-A 5.9626 207.94 0.0009 0.000 60 64 0.17881 60 65 0.61193 61 65 0.25053 62 67 0.11353 PT13022.700S Mon Oct 7 21:53:25 2024 -101.55983 -19.18704 -19.10216 -14.40178 -10.28237 -10.24563 -10.24265 -10.23330 -10.21113 -10.20714 -10.19416 -10.19093 -10.19031 -10.18856 -10.18015 -10.17606 -9.47448 -7.23892 -7.22939 -7.22903 -1.12586 -1.04339 -0.91284 -0.89225 -0.84620 -0.84070 -0.78788 -0.74959 -0.72672 -0.71037 -0.70617 -0.63677 -0.61422 -0.60013 -0.57808 -0.53450 -0.52533 -0.50468 -0.48518 -0.47893 -0.47286 -0.45806 -0.45618 -0.45064 -0.43971 -0.43306 -0.42777 -0.42075 -0.40417 -0.39453 -0.39025 -0.38290 -0.37565 -0.37320 -0.36842 -0.35600 -0.34368 -0.33285 -0.32320 -0.27012 -0.26911 -0.25702 -0.24067 -0.03005 -0.02809 -0.00589 -0.00155 0.00186 0.00604 0.01801 0.01870 0.02421 0.03003 0.04145 0.04425 0.04570 0.04788 0.04987 0.05496 0.06141 0.06654 0.06933 0.07287 0.08099 0.08290 0.09284 0.09636 0.09849 0.10005 0.10276 0.10877 0.11393 0.11656 0.12228 0.12438 0.12944 0.13498 0.13899 0.14401 0.14804 0.15076 0.15235 0.15681 0.16389 0.16744 0.16990 0.17619 0.17914 0.18611 0.19086 0.19150 0.19539 0.19701 0.20031 0.20213 0.20730 0.20915 0.21191 0.21526 0.21988 0.22396 0.22903 0.23286 0.23665 0.24107 0.24377 0.24992 0.25299 0.26371 0.26416 0.26669 0.27040 0.27685 0.28049 0.28379 0.29150 0.29303 0.30110 0.30752 0.31051 0.31366 0.31538 0.32112 0.32526 0.33637 0.33981 0.34790 0.35055 0.36075 0.37153 0.37822 0.38325 0.40434 0.41152 0.41479 0.42477 0.43378 0.44200 0.44451 0.45452 0.46607 0.47274 0.48476 0.48622 0.50374 0.51408 0.52375 0.52624 0.53030 0.53476 0.54168 0.54334 0.54561 0.55728 0.57466 0.58041 0.59001 0.59504 0.59682 0.60377 0.61685 0.62282 0.63465 0.64059 0.64236 0.65228 0.66029 0.66634 0.67011 0.67295 0.67882 0.68581 0.69227 0.70024 0.70833 0.71438 0.72448 0.73252 0.74457 0.74858 0.75310 0.75673 0.75792 0.77226 0.79062 0.80211 0.81844 0.82355 0.82804 0.83707 0.84806 0.86694 0.87642 0.87794 0.89372 0.89695 0.90483 0.91341 0.92519 0.94687 0.95811 0.96993 0.98225 0.99856 1.00275 1.02466 1.03210 1.04075 1.04922 1.06228 1.07178 1.07534 1.10194 1.11861 1.13733 1.14678 1.16514 1.17085 1.19005 1.21040 1.23430 1.25490 1.26038 1.26959 1.28915 1.29268 1.30262 1.31300 1.33288 1.36090 1.36915 1.40353 1.40724 1.44247 1.44606 1.45413 1.46475 1.47567 1.48289 1.49979 1.50805 1.51220 1.52046 1.53860 1.54297 1.55518 1.55936 1.56624 1.57473 1.58331 1.59076 1.59773 1.63194 1.63826 1.64252 1.64995 1.65563 1.66716 1.67678 1.68865 1.71066 1.72012 1.72718 1.72983 1.73988 1.74087 1.75726 1.76250 1.79176 1.80184 1.81202 1.83487 1.85483 1.86890 1.87836 1.89270 1.90240 1.90591 1.91862 1.93758 1.94393 1.95494 1.95954 1.97062 1.98702 2.00160 2.01473 2.03135 2.05054 2.07117 2.08543 2.09308 2.11906 2.12566 2.14967 2.15817 2.17292 2.20143 2.21804 2.23876 2.24515 2.28938 2.30772 2.31343 2.31994 2.34970 2.36202 2.39405 2.41047 2.41662 2.44393 2.46406 2.46932 2.48161 2.49910 2.50286 2.52167 2.53137 2.54093 2.54509 2.55243 2.56466 2.57626 2.58460 2.60472 2.62707 2.62775 2.64163 2.66003 2.68648 2.69125 2.70579 2.71838 2.73315 2.74916 2.75921 2.76303 2.77126 2.79494 2.79874 2.81472 2.82021 2.83312 2.85137 2.86763 2.88796 2.90254 2.90732 2.91894 2.93546 2.94174 2.95260 2.98757 3.01026 3.03694 3.03758 3.08499 3.09118 3.15118 3.16945 3.18008 3.19892 3.22327 3.26091 3.33235 3.35706 3.38318 3.38373 3.41005 3.51949 3.53464 3.55023 3.56227 3.59685 3.66578 3.71730 3.76032 3.77627 3.79981 3.81416 3.83071 3.83835 3.84979 3.93471 4.01954 4.02605 4.03265 4.08504 4.18741 4.20308 4.24688 4.29457 4.33963 4.56497 4.83808 4.98878 5.09245 5.14147 5.27656 5.43199 5.64268 5.83202 9.80188 23.52696 23.79835 23.85532 23.87526 23.90810 23.92031 23.95798 23.96461 23.97100 24.04905 24.08146 24.17715 25.84931 26.18118 26.66156 35.49361 49.92719 50.04641 215.79809 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 Cl O O N 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 0.441746 0.029631 -0.332867 0.013984 0.317579 -0.353846 -0.075841 -0.523456 -0.430120 -1.058781 0.600984 0.125356 -0.156316 -0.213008 -0.298071 -0.311590 0.167784 0.152261 0.147383 0.141041 0.175661 0.144961 0.177819 0.146706 0.228217 0.206661 0.131643 0.145909 0.125949 0.132618 -0.00000 -1.5607 2.1036 2.3376 3.5107 -89.6616 -97.6806 -112.1524 2.0185 -7.2154 -3.5460 10.1700 2.1509 -12.3209 2.0185 -7.2154 -3.5460 -25.7548 -0.7345 15.6526 3.4539 22.9193 12.6008 -3.6841 -2.1611 3.0054 3.0900 -4398.0025 -1095.8885 -499.1027 48.4874 -60.2401 7.7987 -4.9211 -28.1832 -7.8601 -942.2311 -882.7984 -286.7420 -12.6529 -13.5321 -34.4936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum clomazoneCONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1131.3037134 RMSD=9.496e-09 PG=C01 [X(C12H14Cl1N1O2)] 0 3.2788085382 -1.7396205606 0.6572404711 0 -1.5314849523 0.1809584766 1.5038359566 0 -1.6772173344 -1.0946832465 -1.7353243226 0 -1.0500215386 -0.5918081202 0.4142334338 0 -3.1937961445 0.1004594628 -0.1800556331 0 -2.9660345024 0.1180540702 1.3378443121 0 -1.9052171257 -0.603258167 -0.6454689015 0 -4.4281776608 -0.6918987533 -0.6081404458 0 -3.2083663938 1.5203083522 -0.7746594654 0 0.3329521717 -0.9774703954 0.4627858127 0 1.330707376 0.1489937194 0.255614299 0 2.7043762013 -0.103215685 0.3215174109 0 0.9296621985 1.4571919945 -0.020386964 0 3.6501789942 0.8968449798 0.1213892013 0 1.8602793307 2.4723799531 -0.2237685452 0 3.222778076 2.1931553236 -0.1529470591 0 -3.3757641172 0.9905648892 1.8467170527 0 -3.337853513 -0.8017239408 1.8054045121 0 -4.4158088338 -1.7030972794 -0.1934318513 0 -5.3418872594 -0.1912657534 -0.274757072 0 -4.4545430284 -0.776086664 -1.6962802236 0 -2.3649478174 2.1130031987 -0.4118781112 0 -3.155716001 1.4766056906 -1.8644616346 0 -4.1309436786 2.0350392134 -0.4913765691 0 0.4515300901 -1.7269874461 -0.3245042222 0 0.5176843195 -1.474137149 1.4187030025 0 -0.1278301718 1.6784727569 -0.0658469459 0 4.7040672763 0.656224293 0.1781588031 0 1.5202169578 3.4792127966 -0.4359531933 0 3.9548185715 2.9766360678 -0.309877748 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H14ClNO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2788,-1.7396,.6572;-1.5315,.181,1.5038;-1.6772,-1.0947,-1.7353;-1.05,-.5918,.4142;-3.1938,.1005,-.1801;-2.966,.1181,1.3378;-1.9052,-.6033,-.6455;-4.4282,-.6919,-.6081;-3.2084,1.5203,-.7747;.333,-.9775,.4628;1.3307,.149,.2556;2.7044,-.1032,.3215;.9297,1.4572,-.0204;3.6502,.8968,.1214;1.8603,2.4724,-.2238;3.2228,2.1932,-.1529;-3.3758,.9906,1.8467;-3.3379,-.8017,1.8054;-4.4158,-1.7031,-.1934;-5.3419,-.1913,-.2748;-4.4545,-.7761,-1.6963;-2.3649,2.113,-.4119;-3.1557,1.4766,-1.8645;-4.1309,2.035,-.4914;.4515,-1.727,-.3245;.5177,-1.4741,1.4187;-.1278,1.6785,-.0658;4.7041,.6562,.1782;1.5202,3.4792,-.436;3.9548,2.9766,-.3099; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point clomazone CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 14 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 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 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 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 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 854 A 758 A 758 1099 854 63 63 1214.4377073050 30 30 30 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 -0.0320667716 0.000000 5.248264 0.000000 5.540984 3.484345 0.000000 4.485008 1.419933 2.294963 0.000000 6.780971 2.367541 2.479362 2.329846 0.000000 6.550744 1.445490 3.546286 2.242335 1.534994 0.000000 5.464659 2.318228 1.217073 1.361785 1.540216 2.362024 0.000000 7.880136 3.689601 3.000094 3.530893 1.528001 2.565296 2.524793 0.000000 7.400062 3.130069 3.178911 3.245451 1.539395 2.547099 2.494879 2.531705 0.000000 3.049058 2.429376 2.980974 1.436562 3.743412 3.584580 2.525404 4.888434 4.506785 0.000000 2.742857 3.122695 3.815518 2.498363 4.545690 4.431046 3.442244 5.883700 4.852335 1.518999 0.000000 1.766495 4.406944 4.940847 3.787192 5.922963 5.765018 4.736397 7.216934 6.228801 2.531389 1.398184 0.000000 4.024584 3.163743 4.030992 2.882090 4.343861 4.337573 3.559877 5.802628 4.206684 2.552861 1.395850 2.387756 0.000000 2.715880 5.410480 5.982869 4.939001 6.896745 6.772042 5.805240 8.265359 6.944873 3.825389 2.440747 1.390941 2.781241 0.000000 4.530933 4.442893 5.246201 4.273891 5.583153 5.592387 4.880199 7.050184 5.186626 3.834782 2.430716 2.764693 1.392127 2.409395 0.000000 4.015753 5.421889 6.109317 5.131718 6.749262 6.695514 5.861641 8.189497 6.496066 4.333946 2.815218 2.401495 2.411969 1.392247 1.392618 0.000000 7.290549 2.043134 4.479324 3.156738 2.221083 1.090002 3.303600 3.156673 2.679602 4.420747 5.038921 6.363230 4.715985 7.235290 5.822271 6.998974 0.000000 6.780719 2.078359 3.921772 2.685814 2.185575 1.096747 2.845807 2.650673 3.473519 3.912586 5.010107 6.260861 5.162161 7.386044 6.469767 7.473040 1.793166 0.000000 7.741583 3.840535 3.201169 3.596213 2.178603 2.786260 2.777959 1.093004 3.490858 4.848493 6.054282 7.315861 6.212200 8.480505 7.538223 8.574989 3.535494 2.443319 0.000000 8.808088 4.221506 4.047126 4.365232 2.169877 2.888051 3.481073 1.093912 2.780521 5.776321 6.702282 8.068807 6.489565 9.066321 7.679115 8.891220 3.124583 2.952267 1.774787 0.000000 8.140773 4.438575 2.795812 4.009862 2.157951 3.495863 2.762813 1.091710 2.770518 5.255686 6.175337 7.468225 6.065131 8.472847 7.252435 8.374935 4.103371 3.675520 1.766183 1.774859 0.000000 6.916481 2.845596 3.537476 3.118893 2.188850 2.720782 2.764777 3.487537 1.092819 4.194607 4.238012 5.580998 3.381983 6.159965 4.244653 5.594296 2.717144 3.789264 4.337784 3.767045 3.789847 0.000000 7.622742 3.957557 2.968865 3.728905 2.175420 3.483734 2.715792 2.810678 1.091948 4.858948 5.136659 6.450971 4.482332 7.113363 5.370628 6.642884 3.749334 4.323410 3.806663 3.176209 2.605736 1.772093 0.000000 8.394749 3.765060 4.166934 4.148800 2.172042 2.894459 3.455172 2.745573 1.093776 5.469187 5.826216 7.207949 5.115219 7.887765 6.013122 7.363203 2.669814 3.735160 3.760796 2.543569 3.075539 1.769503 1.774339 0.000000 2.992906 3.303851 2.630929 2.022133 4.080298 4.224610 2.630598 4.996339 4.913493 1.093463 2.151464 2.851192 3.234207 4.161090 4.430509 4.803828 5.171796 4.444328 4.869162 5.993713 5.182233 4.762952 5.064257 5.931253 0.000000 2.876476 2.635467 3.861278 2.060380 4.337104 3.831176 3.299953 5.401994 5.259372 1.092969 2.156000 2.804436 3.291413 4.137282 4.480544 4.820441 4.627839 3.932792 5.195263 6.232828 5.908760 4.952592 5.742815 6.129638 1.762691 0.000000 4.879693 2.583931 3.588614 2.497016 3.450118 3.529966 2.949807 4.940216 3.164986 2.746963 2.137750 3.368361 1.081352 3.862558 2.146580 3.391026 3.831474 4.467349 5.462422 5.543100 5.234847 2.305049 3.527585 4.041427 3.464061 3.543942 0.000000 2.828596 6.392606 6.888243 5.892610 7.925493 7.775922 6.778444 9.264642 8.016303 4.675106 3.412160 2.143844 3.863561 1.082498 3.398102 2.160094 8.257091 8.333429 9.427440 10.091807 9.457546 7.241638 8.162201 8.966985 4.900657 4.858312 4.944872 0.000000 5.614618 4.894298 5.729963 4.888983 5.805461 5.879643 5.333298 7.267133 5.129476 4.698867 3.406543 3.848349 2.147095 3.393522 1.083687 2.152383 5.947654 6.852077 7.883626 7.783757 7.442698 4.118448 5.283505 5.833037 5.315923 5.383354 2.468948 4.299221 0.000000 4.861624 6.419104 7.094178 6.189229 7.706617 7.667117 6.875193 9.155421 7.324488 5.417553 3.898885 3.383453 3.397659 2.145770 2.156104 1.083676 7.895114 8.481361 9.590666 9.821689 9.312486 6.379319 7.431455 8.142426 5.864923 5.883134 4.291014 2.486738 2.489129 0.000000 C12H14ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3236,-1.9003,.0142;-1.356,-.0769,1.5378;-1.7899,-.8352,-1.8353;-.9817,-.6778,.3069;-3.1485,.1232,.004;-2.8003,-.0966,1.4828;-1.9185,-.5154,-.6681;-4.4319,-.579,-.4371;-3.1758,1.6179,-.3632;.391,-1.0826,.1818;1.3962,.0505,.068;2.7642,-.225,-.0188;1.0064,1.3903,.0293;3.7151,.7828,-.1408;1.9423,2.4137,-.0923;3.2989,2.1108,-.1775;-3.147,.6917,2.1511;-3.1561,-1.0731,1.8331;-4.4112,-1.6422,-.1844;-5.3037,-.1251,.043;-4.5468,-.4938,-1.5194;-2.292,2.1375,.0153;-3.211,1.7424,-1.4474;-4.0601,2.0935,.0705;.4283,-1.7029,-.7179;.639,-1.7231,1.032;-.0457,1.6284,.1054;4.764,.5239,-.2084;1.611,3.4451,-.1193;4.035,2.9005,-.2724; 0.9341907 0.2701444 0.2379733 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= 758 RedAO= T EigKep= 1.19D-06 NBF= 758 NBsUse= 756 1.00D-06 EigRej= 5.29D-07 NBFU= 756 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= 851 851 851 851 851 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.30740659300 -1131.35430511683 -0.046898523830 -1131.35412870604 0.000176410793 -1131.35459035981 -0.000461653772 -1131.35461921297 -0.000028853156 -1131.35462473056 -0.000005517595 -1131.35462539880 -0.000000668236 -1131.35462546760 -0.000000068806 -1131.35462547749 -0.000000009889 -1131.35462547802 -0.000000000523 -1131.35462547808 -0.000000000063 -1131.35462547810 -0.000000000016 -1131.35462548 12 1.127186380970e+03 -5.085915519715e+03 1.612968872734e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414104247 LenY= 1413374077 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. PT12314.200S Mon Oct 7 22:47:08 2024 -101.55797 -19.18696 -19.10048 -14.40049 -10.27895 -10.24410 -10.24051 -10.23106 -10.20902 -10.20592 -10.19270 -10.18958 -10.18901 -10.18735 -10.17833 -10.17416 -9.47276 -7.23649 -7.22807 -7.22766 -1.12187 -1.03902 -0.91024 -0.88944 -0.84406 -0.83863 -0.78590 -0.74798 -0.72460 -0.70892 -0.70442 -0.63495 -0.61268 -0.59828 -0.57614 -0.53299 -0.52398 -0.50322 -0.48363 -0.47747 -0.47148 -0.45681 -0.45471 -0.44943 -0.43804 -0.43147 -0.42647 -0.41981 -0.40335 -0.39391 -0.38930 -0.38161 -0.37447 -0.37193 -0.36708 -0.35484 -0.34367 -0.33198 -0.32231 -0.26942 -0.26869 -0.25676 -0.23993 -0.03124 -0.02888 -0.00706 -0.00263 0.00212 0.00555 0.01713 0.01761 0.02302 0.02790 0.04032 0.04317 0.04420 0.04620 0.04815 0.05349 0.06009 0.06488 0.06789 0.07126 0.07933 0.08122 0.09054 0.09402 0.09684 0.09885 0.10076 0.10616 0.11205 0.11456 0.12025 0.12209 0.12739 0.13238 0.13647 0.14208 0.14488 0.14754 0.14907 0.15325 0.16061 0.16332 0.16465 0.17099 0.17346 0.18025 0.18386 0.18589 0.18716 0.19180 0.19504 0.19715 0.20018 0.20223 0.20527 0.20638 0.21100 0.21678 0.22092 0.22660 0.22866 0.23360 0.23615 0.23909 0.24337 0.25080 0.25128 0.25644 0.25944 0.26108 0.26977 0.27020 0.27483 0.28310 0.28838 0.28995 0.29412 0.29570 0.29844 0.30495 0.30697 0.31257 0.31639 0.32208 0.32294 0.33153 0.33918 0.34304 0.34724 0.34960 0.35510 0.35797 0.36778 0.37132 0.37940 0.38048 0.38229 0.38802 0.39453 0.40229 0.41217 0.41602 0.42044 0.42425 0.42997 0.43151 0.43554 0.43933 0.44717 0.44940 0.45507 0.45722 0.46267 0.47091 0.47350 0.48220 0.49281 0.49585 0.50076 0.50393 0.50968 0.51764 0.52306 0.52708 0.53020 0.53657 0.54095 0.54485 0.55087 0.55455 0.55556 0.56391 0.57151 0.57773 0.58186 0.58498 0.59097 0.59462 0.59928 0.60138 0.60774 0.61070 0.61766 0.62392 0.62862 0.63290 0.63998 0.64084 0.64595 0.65033 0.65652 0.66503 0.66930 0.67644 0.68601 0.68774 0.69312 0.70506 0.70927 0.72246 0.72793 0.73176 0.73890 0.74490 0.74879 0.75750 0.76072 0.77088 0.77314 0.77483 0.78426 0.78779 0.79858 0.80444 0.80992 0.81578 0.82585 0.83698 0.84273 0.85138 0.86116 0.86572 0.87075 0.88013 0.88670 0.90082 0.90872 0.91602 0.92055 0.92644 0.95305 0.95818 0.96490 0.97449 0.97602 0.98291 0.99075 0.99687 1.00384 1.01337 1.02184 1.03315 1.03614 1.04196 1.05155 1.06463 1.06815 1.07023 1.07948 1.08350 1.09399 1.09660 1.10502 1.11015 1.11495 1.12168 1.13341 1.13722 1.14701 1.15262 1.15570 1.16080 1.16955 1.17322 1.17609 1.17990 1.18895 1.19238 1.19641 1.20299 1.20961 1.21912 1.21982 1.22844 1.23923 1.24406 1.25095 1.25246 1.25873 1.26013 1.26569 1.27489 1.28412 1.29234 1.29651 1.30655 1.30979 1.31243 1.32310 1.32886 1.33703 1.34099 1.34576 1.35290 1.35712 1.36071 1.36929 1.37347 1.38078 1.38585 1.39232 1.40216 1.40713 1.40812 1.41768 1.41990 1.42773 1.43978 1.44395 1.45732 1.46867 1.47119 1.48353 1.48991 1.49519 1.50077 1.50632 1.51991 1.52732 1.52772 1.54259 1.55059 1.55888 1.56288 1.56551 1.59019 1.59504 1.60663 1.62244 1.62745 1.63792 1.65119 1.66561 1.66820 1.68633 1.69388 1.70392 1.71683 1.72357 1.73045 1.74500 1.75893 1.77952 1.78747 1.79826 1.81574 1.82301 1.83063 1.84087 1.84284 1.87341 1.87977 1.89048 1.89447 1.90960 1.92278 1.93982 1.97373 1.97953 1.98781 1.99393 1.99944 2.01235 2.01328 2.02334 2.03978 2.04105 2.06169 2.08731 2.09218 2.10014 2.11681 2.12178 2.12459 2.13781 2.15149 2.15361 2.17486 2.17647 2.18566 2.19601 2.21160 2.22639 2.23890 2.26921 2.27274 2.28251 2.29634 2.31145 2.33005 2.34011 2.35130 2.36829 2.37560 2.39165 2.39477 2.41953 2.42878 2.44003 2.44220 2.46625 2.47282 2.51269 2.51995 2.56428 2.58277 2.59130 2.61679 2.62886 2.66693 2.67752 2.68088 2.69128 2.72929 2.75204 2.76488 2.77860 2.78326 2.79273 2.80535 2.81114 2.81943 2.82847 2.83600 2.84502 2.85562 2.86718 2.87003 2.87414 2.88184 2.89578 2.90351 2.91171 2.91539 2.92946 2.93367 2.93805 2.95340 2.95949 2.97039 2.97111 2.99241 3.00464 3.01804 3.03013 3.03677 3.04877 3.05919 3.06882 3.08233 3.08749 3.09088 3.11932 3.13555 3.15113 3.17259 3.17612 3.18587 3.20126 3.20922 3.22030 3.22668 3.23648 3.24313 3.24486 3.25437 3.25731 3.27324 3.27570 3.28337 3.28782 3.29690 3.30858 3.33793 3.34942 3.35203 3.35692 3.37651 3.37851 3.39930 3.40437 3.41124 3.42431 3.42545 3.44967 3.45254 3.48336 3.48624 3.51170 3.52247 3.52847 3.54164 3.55852 3.56120 3.57687 3.60335 3.60882 3.61715 3.63466 3.65672 3.66020 3.68003 3.69413 3.71121 3.73803 3.74213 3.74459 3.76714 3.77977 3.78528 3.79503 3.81456 3.82506 3.83443 3.85182 3.86981 3.87929 3.89306 3.90724 3.91069 3.92947 3.94318 3.95279 3.98635 4.03347 4.05157 4.05362 4.08189 4.09479 4.13543 4.14088 4.14917 4.16610 4.16816 4.19711 4.19914 4.21409 4.23336 4.26795 4.28472 4.29643 4.29968 4.31075 4.31116 4.31911 4.33703 4.33773 4.34482 4.36113 4.36434 4.37160 4.37478 4.39119 4.40471 4.40966 4.43403 4.45640 4.45859 4.47327 4.49619 4.50350 4.51540 4.52084 4.53268 4.54179 4.55380 4.57037 4.57931 4.60082 4.60362 4.61906 4.63556 4.65271 4.66652 4.68268 4.69854 4.71699 4.73661 4.76452 4.77113 4.78785 4.80026 4.83474 4.84724 4.89820 4.93305 4.96227 4.98390 4.99554 5.00231 5.04132 5.08202 5.11823 5.14776 5.17421 5.18154 5.21188 5.25068 5.26808 5.30772 5.32664 5.36608 5.42296 5.44229 5.46142 5.47567 5.49341 5.52940 5.54904 5.59265 5.61550 5.66424 5.69890 5.74162 5.75554 5.76714 5.78815 5.80910 5.82247 5.82717 5.83360 5.84703 5.86586 5.87894 5.90804 5.93909 5.95255 5.97933 5.99368 6.16712 6.20267 6.21101 6.37095 6.42682 6.60591 6.77163 6.83273 6.96457 7.07203 7.09980 7.13472 7.16330 7.18705 7.21205 7.23641 7.26681 7.27961 7.29541 7.29805 7.30664 7.31033 7.35179 7.35308 7.36516 7.38518 7.41590 7.42146 7.43505 7.44359 7.44931 7.45368 7.57832 7.59384 7.62380 7.62650 7.63877 7.65700 7.71133 7.72439 7.77313 7.78675 7.80553 7.85569 7.86579 7.87278 7.93596 7.95758 7.96987 7.98573 8.00611 8.04817 8.08079 8.11787 8.17761 8.20605 8.22815 8.27237 8.29673 8.30149 8.35501 8.45872 8.48276 8.49793 8.65968 8.67243 8.69565 8.92299 9.37028 10.06814 10.44057 10.66844 10.86559 11.19189 11.30464 14.43201 14.44242 14.48429 14.50159 14.51442 14.70945 14.82042 14.86726 15.10575 15.12645 23.96095 24.27655 24.38836 24.39984 24.49905 24.54940 24.93370 24.96652 25.18536 25.35847 25.39865 25.78580 26.09434 27.13720 28.34496 36.12508 50.26951 50.48799 216.08475 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 Cl O O N 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 -0.327770 -0.623299 -0.806508 -0.297984 -0.591257 0.297547 1.040281 -0.310801 -0.385797 -0.261260 0.712130 0.641787 -0.084834 -0.570041 -0.451914 -0.222042 0.157076 0.132008 0.155507 0.146069 0.164886 0.174851 0.166907 0.146130 0.212998 0.192111 0.182215 0.142940 0.131913 0.136152 -0.00000 -1.4885 2.0706 2.3603 3.4748 -89.9824 -97.6990 -111.5209 1.9497 -7.1239 -3.4643 9.7517 2.0351 -11.7868 1.9497 -7.1239 -3.4643 -24.6945 -1.6153 15.6606 3.1347 22.0505 12.3036 -3.1603 -2.1987 2.9717 3.1243 -4404.2720 -1098.4559 -496.3651 44.8264 -58.3516 6.7343 -4.5442 -27.8618 -7.5227 -943.4907 -880.7377 -285.7839 -12.1608 -13.1649 -34.0181 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-07T00:00:00.000 0 Single Point clomazone CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1131.3546255 RMSD=4.760e-09 Dipole=-0.6696374,0.932625,0.742114 Quadrupole=7.9708397,0.5278239,-8.4986637,1.112529,-4.1025653,-4.0646816 PG=C01 [X(C12H14Cl1N1O2)] 0 3.2788085382 -1.7396205606 0.6572404711 0 -1.5314849523 0.1809584766 1.5038359566 0 -1.6772173344 -1.0946832465 -1.7353243226 0 -1.0500215386 -0.5918081202 0.4142334338 0 -3.1937961445 0.1004594628 -0.1800556331 0 -2.9660345024 0.1180540702 1.3378443121 0 -1.9052171257 -0.603258167 -0.6454689015 0 -4.4281776608 -0.6918987533 -0.6081404458 0 -3.2083663938 1.5203083522 -0.7746594654 0 0.3329521717 -0.9774703954 0.4627858127 0 1.330707376 0.1489937194 0.255614299 0 2.7043762013 -0.103215685 0.3215174109 0 0.9296621985 1.4571919945 -0.020386964 0 3.6501789942 0.8968449798 0.1213892013 0 1.8602793307 2.4723799531 -0.2237685452 0 3.222778076 2.1931553236 -0.1529470591 0 -3.3757641172 0.9905648892 1.8467170527 0 -3.337853513 -0.8017239408 1.8054045121 0 -4.4158088338 -1.7030972794 -0.1934318513 0 -5.3418872594 -0.1912657534 -0.274757072 0 -4.4545430284 -0.776086664 -1.6962802236 0 -2.3649478174 2.1130031987 -0.4118781112 0 -3.155716001 1.4766056906 -1.8644616346 0 -4.1309436786 2.0350392134 -0.4913765691 0 0.4515300901 -1.7269874461 -0.3245042222 0 0.5176843195 -1.474137149 1.4187030025 0 -0.1278301718 1.6784727569 -0.0658469459 0 4.7040672763 0.656224293 0.1781588031 0 1.5202169578 3.4792127966 -0.4359531933 0 3.9548185715 2.9766360678 -0.309877748