Gaussian 16 GINC-HAMILTON18 APULGAR Optimization clomazone CONF10 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:2.3864,-2.092,-.7545;-.8333,-1.4455,-.562;-1.917,1.7353,-1.2704;-.8421,-.2819,-1.3312;-2.6611,-.1629,.1007;-2.1852,-1.5876,-.1596;-1.7996,.5893,-.9049;-4.1445,.0471,-.1425;-2.2493,.3227,1.4941;.458,.1064,-1.8121;1.4104,.4458,-.6936;2.2949,-.4762,-.1413;1.3931,1.7311,-.1551;3.1364,-.1313,.9066;2.2239,2.0878,.8933;3.0982,1.1519,1.4243;-2.1987,-2.2335,.7183;-2.7734,-2.0568,-.9594;-4.401,1.1025,-.0585;-4.4435,-.289,-1.136;-4.7374,-.5018,.591;-1.188,.1583,1.687;-2.4497,1.388,1.6059;-2.8163,-.2093,2.26;.293,.9817,-2.4395;.8468,-.6842,-2.4527;.7074,2.4588,-.571;3.8162,-.8675,1.3126;2.192,3.0933,1.2905;3.7562,1.4175,2.2409; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500096/Gau-2224368.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500096/" 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 CONF10 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 1.7307 1.3949 1.4177 1.2086 1.3629 1.4395 1.5244 1.5229 1.5177 1.532 1.09 1.0981 1.0893 1.0906 1.0912 1.0911 1.0897 1.0914 1.5078 1.0895 1.0892 1.3919 1.3937 1.3875 1.3845 1.0829 1.3842 1.0812 1.3865 1.0815 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 103.5368 111.4183 113.8009 124.5105 99.9177 114.02 111.5704 112.2555 106.974 111.3827 104.6267 107.4401 110.3008 114.3545 110.8871 109.074 125.4336 127.8136 106.7527 110.6006 111.7925 110.7128 107.7135 107.9145 107.9581 111.9917 110.7171 110.1306 107.9398 107.9289 107.9955 112.5403 105.8048 108.8517 109.995 111.9694 107.3709 123.1406 119.1003 117.7403 120.7542 117.8801 121.3637 121.5179 118.6384 119.8433 119.7444 119.7148 120.5408 119.6352 119.9963 120.3678 119.9977 119.5452 120.4567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30.461 177.4087 -37.483 -159.4017 81.8192 169.8549 -10.0171 27.1262 -152.7458 -63.2781 176.5731 61.4528 78.6849 -41.4639 -156.5843 30.6631 147.9302 -88.2434 150.5874 -92.1456 31.6809 -82.155 35.112 158.9385 167.3195 -12.8125 46.1184 -134.0137 -76.3474 103.5206 -173.1296 -53.1067 67.3028 -60.4169 59.606 -179.9845 59.5159 179.5388 -60.0516 50.2041 170.7279 -69.9037 -58.115 62.4088 -178.2228 178.8758 -60.6005 58.7679 93.9342 -84.4513 -148.367 33.2475 -29.0677 152.5468 1.8766 -178.6392 -179.7173 -0.2331 178.4863 -1.2634 0.0137 -179.736 179.8124 -0.2301 0.3139 -179.7286 0.1234 179.8235 179.8702 -0.4297 -0.1701 -179.9609 179.8727 0.0819 -0.0443 179.7446 -179.7433 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 1257.7380841106 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= 1.16D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 9.87D-07 NBFU= 443 Berny optimization. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00338 0.00442 0.00718 0.00822 0.01353 0.01583 0.01665 0.02165 0.02233 0.02243 0.02273 0.02279 0.02281 0.02291 0.02345 0.02719 0.03991 0.05007 0.05556 0.05590 0.05634 0.05670 0.05720 0.05779 0.06178 0.06376 0.08327 0.10092 0.10409 0.11355 0.12619 0.13247 0.15653 0.15862 0.15995 0.15999 0.16000 0.16001 0.16006 0.16011 0.16076 0.16153 0.17654 0.18452 0.21791 0.22010 0.22776 0.22855 0.24001 0.25069 0.25542 0.26758 0.29153 0.29409 0.29638 0.30385 0.30849 0.32393 0.33938 0.34659 0.34679 0.34705 0.34772 0.34808 0.34858 0.34899 0.35039 0.35244 0.35722 0.35793 0.35858 0.35901 0.36723 0.39103 0.41210 0.43236 0.44886 0.46725 0.47983 0.48907 0.49690 0.50689 0.99527 -5.50527672e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 3.33244 2.69850 2.72009 2.29944 2.59786 2.75074 2.89733 2.89905 2.88390 2.91365 2.05980 2.07359 2.06344 2.06572 2.06708 2.06576 2.06342 2.06686 2.86428 2.06165 2.05623 2.64237 2.64940 2.63406 2.62741 2.04888 2.62872 2.04558 2.63444 2.04780 2.04832 1.79830 1.93447 1.97608 2.16186 1.75018 1.99699 1.94048 1.95285 1.85787 1.95137 1.82770 1.85993 1.90788 1.99806 1.94204 1.92241 2.18300 2.22861 1.87148 1.91730 1.94335 1.93090 1.88435 1.89363 1.89296 1.93879 1.92582 1.91698 1.89185 1.89323 1.89624 1.96265 1.83028 1.88720 1.92402 1.95724 1.89708 2.15684 2.07266 2.05286 2.11151 2.04998 2.12168 2.12035 2.06451 2.09826 2.08797 2.08573 2.10949 2.08937 2.09333 2.10049 2.09413 2.08607 2.10298 0.53567 3.05420 -0.65630 -2.77999 1.42603 2.94415 -0.18299 0.50465 -2.62248 -1.10473 3.08756 1.06577 1.32031 -0.77058 -2.79238 0.53692 2.56725 -1.52229 2.62953 -1.62332 0.57032 -1.42245 0.60788 2.80152 2.93758 -0.21897 0.81330 -2.34324 -1.32320 1.80344 -2.99587 -0.90932 1.19710 -1.02054 1.06602 -3.11075 1.06167 -3.13496 -1.02854 0.87240 2.97101 -1.22212 -1.01770 1.08090 -3.11223 3.12805 -1.05653 1.03352 1.73364 -1.36339 -2.51395 0.67221 -0.39767 2.78849 0.04642 -3.10055 -3.13927 -0.00305 3.09890 -0.02973 -0.00079 -3.12942 -3.14111 -0.00184 0.00568 -3.13824 0.00197 3.14015 3.13035 -0.01465 -0.00441 3.14090 3.13955 0.00166 0.00066 3.13851 -3.13750 0.00034 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 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0.00001 0.00024 0.00036 0.00032 0.00010 0.00022 0.00018 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00004 -0.00002 -0.00006 0.00001 0.00003 0.00006 0.00006 0.00009 0.00005 0.00008 -0.00027 -0.00025 -0.00027 -0.00027 -0.00026 -0.00027 -0.00024 -0.00023 -0.00024 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00009 -0.00008 -0.00009 -0.00027 -0.00018 -0.00043 -0.00034 -0.00036 -0.00027 0.00015 0.00013 0.00006 0.00004 -0.00009 -0.00006 -0.00001 0.00002 -0.00006 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00006 -0.00005 0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00002 3.33246 2.69850 2.72013 2.29944 2.59786 2.75078 2.89733 2.89899 2.88390 2.91364 2.05979 2.07358 2.06344 2.06572 2.06708 2.06575 2.06342 2.06686 2.86426 2.06164 2.05623 2.64237 2.64938 2.63403 2.62742 2.04888 2.62875 2.04557 2.63441 2.04780 2.04832 1.79826 1.93447 1.97611 2.16174 1.75018 1.99695 1.94048 1.95286 1.85788 1.95137 1.82769 1.85990 1.90785 1.99808 1.94205 1.92243 2.18301 2.22860 1.87148 1.91733 1.94335 1.93088 1.88435 1.89362 1.89295 1.93879 1.92583 1.91698 1.89185 1.89324 1.89624 1.96259 1.83020 1.88727 1.92400 1.95729 1.89712 2.15684 2.07266 2.05285 2.11149 2.04998 2.12170 2.12035 2.06452 2.09824 2.08796 2.08575 2.10947 2.08937 2.09332 2.10049 2.09413 2.08607 2.10298 0.53578 3.05413 -0.65636 -2.78004 1.42598 2.94406 -0.18310 0.50469 -2.62247 -1.10449 3.08792 1.06609 1.32041 -0.77036 -2.79220 0.53692 2.56722 -1.52226 2.62954 -1.62334 0.57036 -1.42248 0.60782 2.80152 2.93761 -0.21890 0.81336 -2.34315 -1.32316 1.80352 -2.99614 -0.90957 1.19683 -1.02081 1.06576 -3.11102 1.06142 -3.13519 -1.02878 0.87236 2.97098 -1.22217 -1.01776 1.08085 -3.11229 3.12796 -1.05661 1.03343 1.73337 -1.36357 -2.51438 0.67187 -0.39803 2.78822 0.04657 -3.10042 -3.13921 -0.00302 3.09880 -0.02979 -0.00080 -3.12940 -3.14116 -0.00189 0.00565 -3.13826 0.00195 3.14014 3.13030 -0.01470 -0.00441 3.14089 3.13953 0.00165 0.00069 3.13854 -3.13748 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000744 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.858935e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 1.7635 1.428 1.4394 1.2168 1.3747 1.4556 1.5332 1.5341 1.5261 1.5418 1.09 1.0973 1.0919 1.0931 1.0939 1.0932 1.0919 1.0937 1.5157 1.091 1.0881 1.3983 1.402 1.3939 1.3904 1.0842 1.3911 1.0825 1.3941 1.0837 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 103.035 110.8369 113.2211 123.8656 100.2779 114.4189 111.1813 111.8899 106.4478 111.8053 104.7196 106.566 109.3136 114.4807 111.2705 110.1459 125.0766 127.6898 107.2277 109.8532 111.3457 110.6322 107.9655 108.4972 108.4584 111.0847 110.3416 109.8351 108.3949 108.4742 108.6467 112.4515 104.8673 108.1288 110.2384 112.1414 108.6948 123.5779 118.7548 117.6204 120.9808 117.4552 121.5633 121.4869 118.2876 120.2214 119.6319 119.5033 120.8647 119.7119 119.9388 120.349 119.9849 119.5231 120.4917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30.6915 174.9926 -37.6034 -159.2817 81.7055 168.6874 -10.4843 28.9145 -150.2572 -63.2966 176.9044 61.0639 75.6482 -44.1508 -159.9913 30.7634 147.0928 -87.2209 150.6612 -93.0093 32.677 -81.5006 34.8289 160.5152 168.3107 -12.5459 46.5987 -134.2578 -75.814 103.3295 -171.6509 -52.1001 68.5889 -58.4725 61.0784 -178.2327 60.829 -179.6201 -58.9312 49.985 170.2264 -70.0224 -58.3101 61.9312 -178.3176 179.2238 -60.5348 59.2164 99.3302 -78.1163 -144.0388 38.5147 -22.7847 159.7688 2.6595 -177.6484 -179.867 -0.1749 177.5537 -1.7035 -0.0453 -179.3026 -179.9722 -0.1055 0.3253 -179.808 0.1129 179.9173 179.3561 -0.8396 -0.2524 179.9602 179.8828 0.0954 0.038 179.8233 -179.7656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0332743983 0 0 0 0 0 0 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:2.3863,-2.0919,-.7545;-.8333,-1.4455,-.562;-1.917,1.7353,-1.2704;-.8421,-.2819,-1.3312;-2.6611,-.1629,.1007;-2.1852,-1.5876,-.1596;-1.7996,.5893,-.9048;-4.1445,.0471,-.1425;-2.2493,.3227,1.4941;.458,.1064,-1.8121;1.4104,.4458,-.6936;2.2949,-.4762,-.1413;1.3931,1.7311,-.1551;3.1364,-.1313,.9066;2.2239,2.0878,.8933;3.0982,1.1519,1.4243;-2.1987,-2.2335,.7183;-2.7734,-2.0568,-.9594;-4.401,1.1025,-.0585;-4.4435,-.289,-1.136;-4.7374,-.5018,.591;-1.188,.1583,1.687;-2.4497,1.388,1.6059;-2.8163,-.2093,2.26;.293,.9817,-2.4395;.8468,-.6841,-2.4527;.7074,2.4588,-.571;3.8162,-.8675,1.3126;2.192,3.0933,1.2905;3.7562,1.4175,2.2409; 0.000000 3.289525 0.000000 5.782121 3.434258 0.000000 3.745855 1.394891 2.286582 0.000000 5.470808 2.329224 2.457026 2.318065 0.000000 4.637647 1.417693 3.513895 2.209374 1.524446 0.000000 4.973308 2.278561 1.208627 1.362943 1.522906 2.333001 0.000000 6.899404 3.656213 3.013939 3.525195 1.517741 2.551684 2.524598 0.000000 5.690023 3.059272 3.122253 3.213736 1.531964 2.527456 2.455272 2.519110 0.000000 3.109611 2.374601 2.930462 1.439549 3.668860 3.547814 2.480547 4.896317 4.278757 0.000000 2.719573 2.937442 3.614891 2.451491 4.192751 4.165159 3.220171 5.596394 4.265591 1.507789 0.000000 1.730674 3.301834 4.889327 3.360674 4.971808 4.615974 4.299189 6.460584 4.895162 2.550554 1.391860 0.000000 3.995192 3.900378 3.492875 3.229718 4.482090 4.880349 3.472566 5.787921 4.239178 2.501948 1.393682 2.384419 0.000000 2.676989 4.431975 5.810375 4.567139 5.853372 5.619402 5.307048 7.358232 5.436672 3.823887 2.423377 1.387515 2.763163 0.000000 4.495840 4.893737 4.685356 4.468128 5.436658 5.835892 4.654805 6.767052 4.846252 3.790010 2.424159 2.765789 1.384489 2.399470 0.000000 3.971967 5.113544 5.723104 5.017393 6.053968 6.158598 5.452507 7.492103 5.411896 4.305626 2.798711 2.397263 2.395341 1.384182 1.386518 0.000000 4.817856 2.030810 4.448089 3.138333 2.209629 1.089989 3.280527 3.118988 2.671771 4.351532 4.711423 4.900940 5.420441 5.737410 6.185731 6.325830 0.000000 5.163974 2.072645 3.900080 2.649271 2.173325 1.098081 2.820163 2.640761 3.457797 3.981048 4.882456 5.371759 5.688125 6.489686 6.751579 7.103097 1.782169 0.000000 7.533672 4.412931 2.835350 4.025140 2.157199 3.486530 2.783290 1.089293 2.765551 5.260876 5.882768 6.879921 5.828818 7.698414 6.765002 7.644524 4.072081 3.666247 0.000000 7.074054 3.834106 3.240224 3.606664 2.173035 2.781921 2.795513 1.090638 3.479355 4.963633 5.916387 6.813941 6.253620 7.851849 7.363474 8.093703 3.501181 2.438286 1.760392 0.000000 7.422008 4.178720 4.052635 4.349276 2.160070 2.873261 3.472530 1.091241 2.772299 5.756437 6.351649 7.070316 6.566915 7.888793 7.433444 8.051402 3.075673 2.945970 1.763133 1.764707 0.000000 4.878600 2.784919 3.429935 3.069639 2.188476 2.729916 2.697658 3.478480 1.091139 3.867299 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3.067142 2.187446 2.721113 2.691246 3.492550 1.093152 3.836231 3.464252 3.979976 3.347208 4.361926 3.783686 4.269528 2.759970 3.790442 3.789819 4.338161 3.785846 0.000000 6.531513 3.927839 2.934197 3.749373 2.177154 3.479135 2.710185 2.796462 1.091915 4.647846 4.516724 5.374418 4.019536 5.767586 4.516921 5.382880 3.745316 4.324424 2.599002 3.801436 3.140632 1.772172 0.000000 6.489167 3.676779 4.138128 4.123129 2.172079 2.860602 3.429218 2.779121 1.093737 5.239514 5.152685 5.681418 5.036508 6.077200 5.469236 5.975073 2.622403 3.731126 3.134223 3.783146 2.575660 1.774536 1.775453 0.000000 4.096765 3.298637 2.620737 2.030771 4.082149 4.273521 2.635475 5.111352 4.729491 1.090978 2.152132 3.383096 2.679930 4.547320 4.045190 4.808403 5.177065 4.596573 5.253966 5.114712 6.090220 4.436407 4.885619 5.764234 0.000000 2.686364 2.652330 3.883494 2.070872 4.395180 3.946421 3.338515 5.594863 5.107874 1.088110 2.173605 2.737405 3.407731 4.119102 4.592279 4.874243 4.684616 4.192593 6.050391 5.526514 6.418367 4.641029 5.602199 5.984720 1.770654 0.000000 4.896685 4.105174 2.632665 3.150430 4.112872 4.842207 2.971455 5.217475 3.933647 2.671494 2.140531 3.374387 1.084220 3.862581 2.150856 3.393196 5.500109 5.575809 5.052116 5.686935 6.070514 3.501886 3.687046 4.992824 2.464406 3.695806 0.000000 2.809900 5.136335 6.818968 5.460156 6.687212 6.323360 6.255581 8.209847 6.196492 4.711637 3.409053 2.144949 3.860790 1.082475 3.398734 2.156797 6.295826 7.174391 8.585001 8.710736 8.666521 5.123113 6.642323 6.753391 5.479740 4.807465 4.944909 0.000000 5.623203 5.688461 4.886110 5.193391 5.759377 6.428144 5.063553 6.943658 4.943555 4.658519 3.413299 3.860592 2.147392 3.395966 1.083651 2.155085 6.748737 7.370352 6.744346 7.647917 7.566652 4.229894 4.609112 5.757925 4.733740 5.525773 2.476960 4.299231 0.000000 4.849026 6.092968 6.617057 6.080223 6.864809 7.042793 6.393388 8.270159 5.993908 5.411685 3.897539 3.387915 3.394137 2.143818 2.156817 1.083924 7.085924 8.033676 8.348622 8.964851 8.743670 4.988279 6.046886 6.595202 5.872088 5.941268 4.294953 2.480553 2.491616 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:-2.5846,-2.0428,-.0961;.856,-1.4628,-.3711;2.0825,1.1307,1.5822;.9599,-.7422,.8574;2.6841,.0116,-.5396;2.1925,-1.3949,-.9014;1.9147,.2428,.7672;4.193,.12,-.3383;2.1636,1.0592,-1.544;-.3179,-.5738,1.5338;-1.2968,.2532,.7244;-2.3175,-.3002,-.0547;-1.1492,1.6473,.7072;-3.1649,.4982,-.8212;-1.9835,2.4566,-.0557;-2.9943,1.8787,-.8225;2.112,-1.5839,-1.9718;2.8109,-2.1671,-.4267;4.4443,1.106,.0578;4.5549,-.6301,.3697;4.7193,-.0171,-1.2874;1.0845,.9621,-1.6897;2.3732,2.0681,-1.183;2.6573,.924,-2.5106;-.0753,-.0644,2.4676;-.7103,-1.5615,1.7671;-.3538,2.0871,1.2985;-3.9462,.0346,-1.4098;-1.8478,3.5317,-.0493;-3.6538,2.4979,-1.4197; 0.7979862 0.3430987 0.2931192 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= 459 459 459 459 459 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= 1.08D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 459 459 459 459 459 MxSgAt= 30 MxSgA2= 30. 1 5.32003269e-02 -9.50458689e-03 -8.20929555e-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 0.002023625 -0.013866615 -0.004685800 0.010125918 -0.016214783 0.006342294 -0.000762277 0.014360124 -0.003986162 -0.000004609 0.007511970 -0.010742048 -0.003487609 -0.000180311 0.002284851 -0.010649555 -0.006369405 0.004752838 -0.002968894 -0.003392544 0.001644123 -0.004595221 0.000583712 -0.000815748 0.001424750 0.001653532 0.005025279 0.005887067 0.001604802 -0.007177075 -0.000470558 0.000922750 -0.002324475 0.000111432 0.004533618 0.002173151 -0.003327525 0.004605585 -0.001572965 0.003676484 -0.002769872 0.003053772 -0.000535640 0.004761010 0.001679962 0.003099192 0.001274696 0.004072149 0.001162271 0.000068253 0.000512035 0.000973830 0.000079339 -0.001527105 0.000564600 0.002018413 -0.000054658 0.000211959 -0.000524839 -0.001864486 -0.000663392 -0.001259897 0.001629930 0.001720983 -0.000736802 -0.000955975 -0.000326954 0.001754257 -0.000719729 -0.001177247 -0.001373232 0.000842912 -0.001683441 0.001210216 0.000419242 -0.000477028 -0.001191731 0.000800116 -0.001248348 0.000240703 -0.000577291 0.000522085 -0.001118125 0.000036094 -0.000101524 0.001452338 0.000518276 0.000975627 0.000362838 0.001216492 0.016214783 0.004179465 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1131.30530278875 -1131.30530522322 -0.000002434474 -1131.30530512267 0.000000100551 -1131.30530528647 -0.000000163800 -1131.30530528769 -0.000000001217 -1131.30530528810 -0.000000000410 -1131.30530528817 -0.000000000070 -1131.30530528817 -0.000000000005 -1131.30530528818 -0.000000000011 -1131.30530528822 -0.000000000033 -1131.30530529 10 1.127416623127e+03 -5.155107706057e+03 1.647514631696e+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) PT31667.800S Mon Oct 7 18:20:27 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 0.438080 0.099912 -0.340469 0.052561 0.318373 -0.263718 -0.143587 -0.526702 -0.507105 -1.041245 0.297426 0.157899 -0.146393 -0.243769 -0.225028 -0.137202 0.162431 0.141932 0.170898 0.145987 0.140163 0.167415 0.172356 0.147748 0.195163 0.212050 0.148562 0.145509 0.129276 0.131477 -0.00000 -101.55551 -19.17827 -19.10752 -14.39700 -10.28231 -10.24650 -10.23691 -10.22786 -10.20771 -10.20472 -10.19397 -10.19280 -10.18988 -10.18855 -10.17544 -10.17435 -9.47028 -7.23482 -7.22513 -7.22476 -1.11859 -1.04676 -0.90919 -0.88733 -0.84475 -0.83714 -0.78568 -0.74782 -0.72145 -0.70574 -0.70086 -0.63140 -0.61592 -0.59812 -0.57184 -0.53032 -0.52135 -0.49894 -0.49270 -0.48271 -0.46883 -0.45403 -0.44965 -0.44495 -0.43945 -0.42740 -0.41991 -0.41132 -0.40037 -0.39981 -0.38882 -0.38236 -0.37839 -0.36817 -0.36496 -0.35396 -0.34032 -0.32814 -0.31855 -0.27853 -0.26878 -0.25667 -0.23810 -0.03718 -0.02987 -0.00755 -0.00256 0.00342 0.00899 0.01891 0.02135 0.02698 0.03057 0.03718 0.04329 0.04539 0.05105 0.05295 0.05792 0.06275 0.06581 0.07460 0.07681 0.08146 0.08405 0.08927 0.09452 0.09977 0.10227 0.10870 0.11098 0.11591 0.11889 0.12340 0.12785 0.13184 0.13438 0.14158 0.14591 0.15005 0.15593 0.15754 0.16196 0.16373 0.16495 0.17274 0.17705 0.18093 0.18239 0.18532 0.18925 0.19277 0.19560 0.19827 0.20158 0.20478 0.21146 0.21287 0.21982 0.22193 0.22394 0.22604 0.23029 0.23124 0.23556 0.23687 0.24317 0.25087 0.25445 0.25954 0.26158 0.26433 0.26597 0.27628 0.28067 0.28509 0.29175 0.29501 0.29959 0.30160 0.30470 0.31182 0.31613 0.32219 0.32290 0.32791 0.33124 0.33858 0.34400 0.35350 0.35821 0.35882 0.36808 0.38351 0.39470 0.40762 0.41555 0.43354 0.43497 0.44661 0.45151 0.45990 0.47482 0.47754 0.49633 0.50494 0.51361 0.51825 0.52188 0.52907 0.53510 0.53913 0.54671 0.56030 0.56494 0.57145 0.57849 0.58505 0.59229 0.60491 0.60926 0.61044 0.62862 0.62998 0.64224 0.64464 0.66283 0.66914 0.67075 0.67740 0.68090 0.68250 0.69125 0.69191 0.70462 0.70488 0.71842 0.72238 0.72970 0.73624 0.74304 0.74576 0.75370 0.76511 0.76930 0.77209 0.78754 0.80577 0.81918 0.82786 0.83561 0.84519 0.85394 0.86500 0.87146 0.88206 0.88749 0.90232 0.90655 0.92481 0.93350 0.95326 0.96133 0.96654 0.97735 0.99668 1.00776 1.02178 1.02508 1.03738 1.05441 1.06637 1.07913 1.08552 1.10144 1.10345 1.11432 1.12383 1.16782 1.17370 1.18453 1.21233 1.23425 1.24383 1.25832 1.26946 1.28059 1.29041 1.30157 1.31364 1.33820 1.37047 1.40367 1.42026 1.43032 1.44423 1.44885 1.47000 1.48064 1.48800 1.49281 1.50344 1.52160 1.52589 1.53134 1.53569 1.53856 1.55969 1.56585 1.57418 1.57722 1.59519 1.61323 1.62059 1.63584 1.64039 1.65448 1.65801 1.66123 1.67775 1.68689 1.70833 1.71569 1.72301 1.72986 1.73199 1.74178 1.75511 1.77031 1.78252 1.78533 1.79909 1.81560 1.82428 1.85470 1.86358 1.87783 1.88771 1.89783 1.91179 1.91847 1.92924 1.94475 1.94680 1.95507 1.95941 1.97713 2.01224 2.01755 2.02629 2.04806 2.06451 2.08682 2.10845 2.11296 2.12855 2.14328 2.15385 2.19124 2.20496 2.22529 2.24497 2.25742 2.30046 2.31806 2.32110 2.32775 2.34603 2.36943 2.40162 2.41276 2.43820 2.45648 2.46785 2.47521 2.48827 2.50029 2.50660 2.51247 2.53092 2.53754 2.55015 2.55860 2.57142 2.58322 2.58777 2.61352 2.61792 2.64998 2.65922 2.67442 2.69863 2.70092 2.71487 2.73086 2.74600 2.75761 2.76371 2.77921 2.79244 2.79334 2.81326 2.82614 2.82804 2.84435 2.86203 2.87731 2.88773 2.90705 2.91668 2.92837 2.94565 2.94812 2.95292 2.98416 3.01675 3.04158 3.04772 3.09319 3.10200 3.15169 3.17021 3.20330 3.20704 3.22036 3.22793 3.33348 3.34840 3.37558 3.38026 3.40375 3.49657 3.53364 3.54729 3.55973 3.59684 3.65529 3.70032 3.76640 3.78153 3.80083 3.82296 3.82620 3.85173 3.86685 3.92819 4.02070 4.05854 4.06507 4.08469 4.15251 4.20122 4.30297 4.31751 4.33892 4.54222 4.83151 4.90706 5.11098 5.13577 5.26794 5.44775 5.63010 5.83013 9.80406 23.54440 23.80705 23.84911 23.87533 23.90239 23.91419 23.96188 23.97530 23.98269 24.04922 24.08042 24.17317 25.92268 26.26334 26.72789 35.50576 49.93235 50.03845 215.80123 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 0.436461 0.063335 -0.327038 0.093957 0.344629 -0.235278 -0.204102 -0.515677 -0.548345 -1.046560 0.392615 0.617052 -0.207873 -0.713937 -0.216387 -0.174688 0.165085 0.145852 0.172336 0.146728 0.141094 0.173551 0.174417 0.148830 0.197934 0.206660 0.156625 0.148989 0.130274 0.133459 -0.00000 1.53148339e-01 1.43800314e-01 -8.68397282e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3893 0.3655 -2.2072 2.2709 -97.8986 -101.9120 -102.3647 -8.9373 -4.6644 -4.2253 2.8265 -1.1869 -1.6396 -8.9373 -4.6644 -4.2253 16.5425 0.2461 -2.6589 -3.9250 -6.6038 -35.5683 -5.4025 -14.5167 -4.8793 0.9495 -3458.1368 -1171.2055 -637.1625 -37.7594 46.8849 -10.0083 -3.3227 -18.9042 1.4255 -785.8357 -694.5770 -321.1082 -34.1490 3.8403 -11.0380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1131.3053053 4.609E-9 6.69E-6 2.8348772,-4.0637325,1.2288553,7.0567788,-0.1387823,2.5571746 C01 [X(C12H14Cl1N1O2)] -0.2114568 -0.2292988 0.8372305 0.000001780 -0.000003425 -0.000001580 0.000018794 0.000003473 -0.000003786 -0.000002797 -0.000001413 0.000002761 -0.000023278 -0.000003427 0.000008611 0.000016279 0.000007172 -0.000011149 -0.000026014 0.000001693 0.000005608 0.000008736 -0.000007284 -0.000000037 0.000002206 0.000001237 -0.000000745 -0.000001418 -0.000000528 -0.000001872 0.000012899 -0.000000955 -0.000002412 -0.000004711 -0.000001916 -0.000004628 0.000002615 0.000016108 0.000014146 0.000001316 -0.000007031 -0.000002790 -0.000002970 -0.000018233 -0.000010223 0.000006640 -0.000005739 0.000005843 -0.000007161 0.000011971 0.000000441 0.000002066 -0.000000439 -0.000003728 0.000004727 0.000001163 -0.000000841 -0.000002790 -0.000001447 0.000000170 -0.000000264 0.000002146 -0.000000847 -0.000000152 -0.000000053 -0.000002860 -0.000002152 -0.000000172 0.000000009 -0.000000667 -0.000001503 0.000000575 -0.000000692 0.000000764 -0.000001681 -0.000001498 0.000001082 0.000007320 0.000001052 0.000004073 -0.000003572 0.000000609 0.000002013 0.000002462 -0.000001460 0.000002344 0.000001859 -0.000000268 -0.000000613 0.000001305 -0.000001429 -0.000001060 0.000001637 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:2.593,-2.0719,-.8783;-.8459,-1.4961,-.575;-1.8777,1.7359,-1.3066;-.8477,-.3198,-1.3847;-2.651,-.1442,.1018;-2.215,-1.5938,-.1414;-1.7862,.5799,-.938;-4.1393,.1123,-.118;-2.1819,.3544,1.4833;.4781,.0564,-1.8533;1.4137,.4154,-.7161;2.365,-.4642,-.1904;1.2936,1.677,-.1166;3.1719,-.1066,.8885;2.088,2.0467,.9629;3.0298,1.1507,1.4666;-2.2146,-2.221,.7501;-2.8137,-2.0622,-.9327;-4.3418,1.1842,-.0711;-4.4652,-.25,-1.0965;-4.7343,-.3873,.652;-1.1181,.1526,1.6338;-2.3448,1.4302,1.574;-2.7456,-.1524,2.2718;.3128,.9237,-2.4941;.8659,-.7581,-2.4618;.5513,2.3634,-.5083;3.8999,-.8127,1.2669;1.9749,3.029,1.4063;3.6577,1.4267,2.3059; Gaussian 16 GINC-HAMILTON18 APULGAR Optimization clomazone CONF10 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:2.593,-2.0719,-.8783;-.8459,-1.4961,-.575;-1.8777,1.7359,-1.3066;-.8477,-.3198,-1.3847;-2.6511,-.1442,.1018;-2.215,-1.5938,-.1414;-1.7862,.5799,-.938;-4.1393,.1123,-.118;-2.1819,.3544,1.4833;.4781,.0564,-1.8533;1.4137,.4154,-.7161;2.365,-.4642,-.1904;1.2936,1.677,-.1166;3.1719,-.1066,.8885;2.088,2.0467,.9629;3.0298,1.1507,1.4666;-2.2146,-2.221,.7501;-2.8137,-2.0622,-.9327;-4.3418,1.1842,-.0711;-4.4652,-.25,-1.0965;-4.7343,-.3873,.652;-1.1181,.1526,1.6338;-2.3448,1.4302,1.574;-2.7456,-.1524,2.2718;.3128,.9237,-2.4941;.8659,-.7581,-2.4618;.5513,2.3634,-.5083;3.8999,-.8127,1.2669;1.9749,3.029,1.4063;3.6577,1.4267,2.3059; Optimization clomazone CONF10 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 1.7635 1.428 1.4394 1.2168 1.3747 1.4556 1.5332 1.5341 1.5261 1.5418 1.09 1.0973 1.0919 1.0931 1.0939 1.0932 1.0919 1.0937 1.5157 1.091 1.0881 1.3983 1.402 1.3939 1.3904 1.0842 1.3911 1.0825 1.3941 1.0837 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 30 103.035 110.8369 113.2211 123.8656 100.2779 114.4189 111.1813 111.8899 106.4478 111.8053 104.7196 106.566 109.3136 114.4807 111.2705 110.1459 125.0766 127.6898 107.2277 109.8532 111.3457 110.6322 107.9655 108.4972 108.4584 111.0847 110.3416 109.8351 108.3949 108.4742 108.6467 112.4515 104.8673 108.1288 110.2384 112.1414 108.6948 123.5779 118.7548 117.6204 120.9808 117.4552 121.5633 121.4869 118.2876 120.2214 119.6319 119.5033 120.8647 119.7119 119.9388 120.349 119.9849 119.5231 120.4917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 30.6915 174.9926 -37.6034 -159.2817 81.7055 168.6874 -10.4843 28.9145 -150.2572 -63.2966 176.9044 61.0639 75.6482 -44.1508 -159.9913 30.7634 147.0928 -87.2209 150.6612 -93.0093 32.677 -81.5006 34.8289 160.5152 168.3107 -12.5459 46.5987 -134.2578 -75.814 103.3295 -171.6509 -52.1001 68.5889 -58.4725 61.0784 -178.2327 60.829 -179.6201 -58.9312 49.985 170.2264 -70.0224 -58.3101 61.9312 -178.3176 179.2238 -60.5348 59.2164 99.3302 -78.1163 -144.0388 38.5147 -22.7847 159.7688 2.6595 -177.6484 -179.867 -0.1749 177.5537 -1.7035 -0.0453 -179.3026 -179.9722 -0.1055 0.3253 -179.808 0.1129 179.9173 179.3561 -0.8396 -0.2524 179.9602 179.8828 0.0954 0.038 179.8233 -179.7656 0.0197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00217 0.00320 0.00334 0.00497 0.00539 0.00826 0.01237 0.01398 0.01695 0.01755 0.02098 0.02315 0.02483 0.02559 0.02695 0.02765 0.03090 0.03386 0.04241 0.04485 0.04522 0.04586 0.04663 0.04689 0.04934 0.05709 0.06298 0.07042 0.08781 0.08802 0.09672 0.10213 0.11067 0.11837 0.12017 0.12194 0.12455 0.12615 0.12910 0.14821 0.14965 0.15261 0.15569 0.15611 0.16430 0.18983 0.19151 0.19298 0.19565 0.19897 0.21664 0.22415 0.23101 0.23689 0.24675 0.25694 0.27431 0.28349 0.29275 0.30839 0.31820 0.32613 0.32956 0.33126 0.33269 0.33454 0.33572 0.33870 0.34220 0.34323 0.34455 0.34735 0.35606 0.35659 0.35786 0.36085 0.36493 0.38395 0.41741 0.43518 0.46311 0.48049 0.50534 0.80443 Angle between quadratic step and forces= 73.04 degrees. 1 2 0.00028452 0.00000004 0.00000002 0.00000000 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 3.33244 2.69850 2.72009 2.29944 2.59786 2.75074 2.89733 2.89905 2.88390 2.91365 2.05980 2.07359 2.06344 2.06572 2.06708 2.06576 2.06342 2.06686 2.86428 2.06165 2.05623 2.64237 2.64940 2.63406 2.62741 2.04888 2.62872 2.04558 2.63444 2.04780 2.04832 1.79830 1.93447 1.97608 2.16186 1.75018 1.99699 1.94048 1.95285 1.85787 1.95137 1.82770 1.85993 1.90788 1.99806 1.94204 1.92241 2.18300 2.22861 1.87148 1.91730 1.94335 1.93090 1.88435 1.89363 1.89296 1.93879 1.92582 1.91698 1.89185 1.89323 1.89624 1.96265 1.83028 1.88720 1.92402 1.95724 1.89708 2.15684 2.07266 2.05286 2.11151 2.04998 2.12168 2.12035 2.06451 2.09826 2.08797 2.08573 2.10949 2.08937 2.09333 2.10049 2.09413 2.08607 2.10298 0.53567 3.05420 -0.65630 -2.77999 1.42603 2.94415 -0.18299 0.50465 -2.62248 -1.10473 3.08756 1.06577 1.32031 -0.77058 -2.79238 0.53692 2.56725 -1.52229 2.62953 -1.62332 0.57032 -1.42245 0.60788 2.80152 2.93758 -0.21897 0.81330 -2.34324 -1.32320 1.80344 -2.99587 -0.90932 1.19710 -1.02054 1.06602 -3.11075 1.06167 -3.13496 -1.02854 0.87240 2.97101 -1.22212 -1.01770 1.08090 -3.11223 3.12805 -1.05653 1.03352 1.73364 -1.36339 -2.51395 0.67221 -0.39767 2.78849 0.04642 -3.10055 -3.13927 -0.00305 3.09890 -0.02973 -0.00079 -3.12942 -3.14111 -0.00184 0.00568 -3.13824 0.00197 3.14015 3.13035 -0.01465 -0.00441 3.14090 3.13955 0.00166 0.00066 3.13851 -3.13750 0.00034 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00002 -0.00003 0.00001 0.00005 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00008 0.00008 -0.00004 0.00006 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00010 -0.00009 -0.00003 -0.00004 -0.00002 -0.00010 -0.00013 0.00005 0.00002 0.00043 0.00055 0.00052 0.00027 0.00039 0.00036 -0.00004 -0.00006 0.00001 -0.00003 -0.00006 0.00001 -0.00010 -0.00013 -0.00005 0.00005 0.00009 0.00010 0.00014 0.00009 0.00013 -0.00039 -0.00037 -0.00039 -0.00039 -0.00036 -0.00039 -0.00034 -0.00032 -0.00034 -0.00002 -0.00001 -0.00003 -0.00008 -0.00007 -0.00009 -0.00011 -0.00010 -0.00011 -0.00015 -0.00010 -0.00030 -0.00025 -0.00026 -0.00021 0.00009 0.00008 0.00005 0.00003 -0.00006 -0.00005 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 3.33247 2.69849 2.72017 2.29944 2.59785 2.75079 2.89731 2.89898 2.88391 2.91364 2.05979 2.07358 2.06343 2.06571 2.06708 2.06575 2.06342 2.06686 2.86425 2.06164 2.05623 2.64237 2.64939 2.63403 2.62742 2.04888 2.62875 2.04557 2.63441 2.04780 2.04832 1.79827 1.93446 1.97610 2.16174 1.75020 1.99693 1.94049 1.95286 1.85791 1.95135 1.82768 1.85990 1.90784 1.99810 1.94206 1.92243 2.18302 2.22858 1.87149 1.91735 1.94335 1.93088 1.88435 1.89362 1.89295 1.93880 1.92582 1.91698 1.89185 1.89324 1.89623 1.96260 1.83020 1.88728 1.92399 1.95729 1.89711 2.15687 2.07266 2.05284 2.11149 2.04997 2.12171 2.12035 2.06453 2.09823 2.08795 2.08576 2.10947 2.08937 2.09332 2.10049 2.09413 2.08607 2.10298 0.53577 3.05411 -0.65633 -2.78003 1.42601 2.94406 -0.18312 0.50471 -2.62247 -1.10430 3.08811 1.06629 1.32058 -0.77019 -2.79201 0.53689 2.56719 -1.52228 2.62950 -1.62338 0.57033 -1.42255 0.60775 2.80146 2.93763 -0.21888 0.81340 -2.34311 -1.32311 1.80357 -2.99627 -0.90968 1.19671 -1.02093 1.06566 -3.11113 1.06132 -3.13528 -1.02889 0.87238 2.97100 -1.22215 -1.01778 1.08083 -3.11232 3.12794 -1.05663 1.03341 1.73349 -1.36349 -2.51425 0.67196 -0.39793 2.78828 0.04651 -3.10047 -3.13923 -0.00302 3.09884 -0.02979 -0.00080 -3.12943 -3.14115 -0.00187 0.00565 -3.13826 0.00196 3.14014 3.13034 -0.01467 -0.00441 3.14089 3.13954 0.00165 0.00068 3.13853 -3.13749 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000985 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.665928e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 1.7635 1.428 1.4394 1.2168 1.3747 1.4556 1.5332 1.5341 1.5261 1.5418 1.09 1.0973 1.0919 1.0931 1.0939 1.0932 1.0919 1.0937 1.5157 1.091 1.0881 1.3983 1.402 1.3939 1.3904 1.0842 1.3911 1.0825 1.3941 1.0837 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 103.035 110.8369 113.2211 123.8656 100.2779 114.4189 111.1813 111.8899 106.4478 111.8053 104.7196 106.566 109.3136 114.4807 111.2705 110.1459 125.0766 127.6898 107.2277 109.8532 111.3457 110.6322 107.9655 108.4972 108.4584 111.0847 110.3416 109.8351 108.3949 108.4742 108.6467 112.4515 104.8673 108.1288 110.2384 112.1414 108.6948 123.5779 118.7548 117.6204 120.9808 117.4552 121.5633 121.4869 118.2876 120.2214 119.6319 119.5033 120.8647 119.7119 119.9388 120.349 119.9849 119.5231 120.4917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30.6915 174.9926 -37.6034 -159.2817 81.7055 168.6874 -10.4843 28.9145 -150.2572 -63.2966 176.9044 61.0639 75.6482 -44.1508 -159.9913 30.7634 147.0928 -87.2209 150.6612 -93.0093 32.677 -81.5006 34.8289 160.5152 168.3107 -12.5459 46.5987 -134.2578 -75.814 103.3295 -171.6509 -52.1001 68.5889 -58.4725 61.0784 -178.2327 60.829 -179.6201 -58.9312 49.985 170.2264 -70.0224 -58.3101 61.9312 -178.3176 179.2238 -60.5348 59.2164 99.3302 -78.1163 -144.0388 38.5147 -22.7847 159.7688 2.6595 -177.6484 -179.867 -0.1749 177.5537 -1.7035 -0.0453 -179.3026 -179.9722 -0.1055 0.3253 -179.808 0.1129 179.9173 179.3561 -0.8396 -0.2524 179.9602 179.8828 0.0954 0.038 179.8233 -179.7656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 460 A 444 A 444 705 460 63 63 1248.9046395801 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 -0.0334936343 0.000000 3.499985 0.000000 5.888116 3.470678 0.000000 3.894182 1.427987 2.300676 0.000000 5.672479 2.354593 2.473195 2.343631 0.000000 4.887598 1.439412 3.543833 2.244606 1.533199 0.000000 5.119885 2.307729 1.216811 1.374729 1.534110 2.354469 0.000000 7.118484 3.693500 3.027233 3.553287 1.526094 2.571816 2.535382 0.000000 5.853542 3.073355 3.128107 3.234210 1.541835 2.536974 2.463779 2.540524 0.000000 3.154817 2.407723 2.944390 1.455631 3.695167 3.592544 2.497790 4.933028 4.277547 0.000000 2.757446 2.962997 3.595223 2.470109 4.183825 4.187425 3.211804 5.593342 4.215407 1.515712 0.000000 1.763454 3.394521 4.907879 3.430590 5.034775 4.717516 4.345342 6.530237 4.913852 2.568445 1.398280 0.000000 4.040182 3.854342 3.387654 3.190683 4.350245 4.796771 3.370943 5.653720 4.048230 2.511483 1.402004 2.395522 0.000000 2.705417 4.496120 5.806139 4.622764 5.875949 5.682507 5.328219 7.383372 5.406389 3.847151 2.436908 1.393886 2.778420 0.000000 4.539579 4.850125 4.579675 4.441814 5.291474 5.743526 4.557843 6.609772 4.622386 3.805789 2.436181 2.776967 1.390364 2.411825 0.000000 4.009277 5.118019 5.667091 5.032586 5.984233 6.133953 5.413065 7.415167 5.272176 4.327832 2.813643 2.407350 2.407899 1.391061 1.394087 0.000000 5.078143 2.038305 4.472234 3.168619 2.218971 1.089999 3.298221 3.146749 2.677915 4.383460 4.718583 4.994396 5.315383 5.788295 6.063887 6.275779 0.000000 5.407028 2.078640 3.929582 2.665561 2.185268 1.097298 2.834865 2.673793 3.475090 4.021399 4.904714 5.470286 5.614043 6.555050 6.671031 7.087001 1.793329 0.000000 7.703576 4.433823 2.811159 4.024442 2.157106 3.499378 2.765418 1.091926 2.787464 5.261111 5.842304 6.907444 5.657015 7.683858 6.569192 7.530270 4.098126 3.690050 0.000000 7.292855 3.863177 3.268522 3.629638 2.176774 2.789580 2.809068 1.093130 3.497760 5.010268 5.928652 6.893424 6.151169 7.892145 7.242910 8.043998 3.515697 2.457322 1.767361 0.000000 7.672689 4.225488 4.062619 4.388466 2.168388 2.903853 3.486415 1.093852 2.784991 5.800249 6.349374 7.149598 6.417785 7.914735 7.250157 7.956784 3.117868 3.000909 1.773889 1.774434 0.000000 5.003153 2.769618 3.424842 3.067142 2.187446 2.721113 2.691246 3.492550 1.093152 3.836231 3.464252 3.979976 3.347208 4.361926 3.783686 4.269528 2.759970 3.790442 3.789819 4.338161 3.785846 0.000000 6.531513 3.927839 2.934197 3.749373 2.177154 3.479135 2.710185 2.796462 1.091915 4.647846 4.516724 5.374418 4.019536 5.767586 4.516921 5.382880 3.745316 4.324424 2.599002 3.801436 3.140632 1.772172 0.000000 6.489167 3.676779 4.138128 4.123129 2.172079 2.860602 3.429218 2.779121 1.093737 5.239514 5.152685 5.681418 5.036508 6.077200 5.469236 5.975073 2.622403 3.731126 3.134223 3.783146 2.575660 1.774536 1.775453 0.000000 4.096765 3.298637 2.620737 2.030771 4.082149 4.273521 2.635475 5.111352 4.729491 1.090978 2.152132 3.383096 2.679930 4.547320 4.045190 4.808403 5.177065 4.596573 5.253966 5.114712 6.090220 4.436407 4.885619 5.764234 0.000000 2.686364 2.652330 3.883494 2.070872 4.395180 3.946421 3.338515 5.594863 5.107874 1.088110 2.173605 2.737405 3.407731 4.119102 4.592279 4.874243 4.684616 4.192593 6.050391 5.526514 6.418367 4.641029 5.602199 5.984720 1.770654 0.000000 4.896685 4.105174 2.632665 3.150430 4.112872 4.842207 2.971455 5.217475 3.933647 2.671494 2.140531 3.374387 1.084220 3.862581 2.150856 3.393196 5.500109 5.575809 5.052116 5.686935 6.070514 3.501886 3.687046 4.992824 2.464406 3.695806 0.000000 2.809900 5.136335 6.818968 5.460156 6.687212 6.323360 6.255581 8.209847 6.196492 4.711637 3.409053 2.144949 3.860790 1.082475 3.398734 2.156797 6.295826 7.174391 8.585001 8.710736 8.666521 5.123113 6.642323 6.753391 5.479740 4.807465 4.944909 0.000000 5.623203 5.688461 4.886110 5.193391 5.759377 6.428144 5.063553 6.943658 4.943555 4.658519 3.413299 3.860592 2.147392 3.395966 1.083651 2.155085 6.748737 7.370352 6.744346 7.647917 7.566652 4.229894 4.609112 5.757925 4.733740 5.525773 2.476960 4.299231 0.000000 4.849026 6.092968 6.617057 6.080223 6.864809 7.042793 6.393388 8.270159 5.993908 5.411685 3.897539 3.387915 3.394137 2.143818 2.156817 1.083924 7.085924 8.033676 8.348622 8.964851 8.743670 4.988279 6.046886 6.595202 5.872088 5.941268 4.294953 2.480553 2.491616 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:-2.5846,-2.0428,-.0961;.856,-1.4628,-.3711;2.0825,1.1307,1.5822;.9599,-.7422,.8574;2.6841,.0116,-.5396;2.1925,-1.3949,-.9014;1.9147,.2428,.7672;4.193,.12,-.3383;2.1636,1.0592,-1.544;-.3179,-.5738,1.5338;-1.2968,.2532,.7244;-2.3175,-.3002,-.0547;-1.1492,1.6473,.7072;-3.1649,.4982,-.8212;-1.9835,2.4566,-.0557;-2.9943,1.8787,-.8225;2.112,-1.5839,-1.9718;2.8109,-2.1671,-.4267;4.4443,1.106,.0578;4.5549,-.6301,.3697;4.7193,-.0171,-1.2874;1.0845,.9621,-1.6897;2.3732,2.0681,-1.183;2.6573,.924,-2.5106;-.0753,-.0644,2.4676;-.7103,-1.5615,1.7671;-.3538,2.0871,1.2985;-3.9462,.0346,-1.4098;-1.8478,3.5317,-.0493;-3.6538,2.4979,-1.4197; 0.7979862 0.3430987 0.2931192 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= 1.08D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 459 459 459 459 459 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.30530528815 -1131.30530529 1 1.127416623072e+03 -5.155107705817e+03 1.647514631510e+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. 9263 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= 870000000 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 86.24% of shell-pairs survive, threshold= 0.20 IRatSp=86. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.58D-14 1.08D-09 XBig12= 1.90D+02 6.89D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.58D-14 1.08D-09 XBig12= 4.79D+01 1.10D+00. 90 vectors produced by pass 2 Test12= 2.58D-14 1.08D-09 XBig12= 4.67D-01 7.48D-02. 90 vectors produced by pass 3 Test12= 2.58D-14 1.08D-09 XBig12= 1.40D-03 3.38D-03. 90 vectors produced by pass 4 Test12= 2.58D-14 1.08D-09 XBig12= 3.54D-06 1.75D-04. 82 vectors produced by pass 5 Test12= 2.58D-14 1.08D-09 XBig12= 5.96D-09 6.55D-06. 30 vectors produced by pass 6 Test12= 2.58D-14 1.08D-09 XBig12= 7.05D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 2.58D-14 1.08D-09 XBig12= 9.02D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 565 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.395 2.517 173.256 13.215 -0.139 134.166 233.585 15.917 286.665 33.802 7.248 216.580 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26663.500S Mon Oct 7 20:13:20 2024 -101.55551 -19.17827 -19.10752 -14.39700 -10.28231 -10.24650 -10.23691 -10.22786 -10.20771 -10.20472 -10.19397 -10.19280 -10.18988 -10.18855 -10.17544 -10.17435 -9.47028 -7.23482 -7.22513 -7.22476 -1.11859 -1.04676 -0.90919 -0.88733 -0.84475 -0.83714 -0.78568 -0.74782 -0.72145 -0.70574 -0.70086 -0.63140 -0.61592 -0.59812 -0.57184 -0.53032 -0.52135 -0.49894 -0.49270 -0.48271 -0.46883 -0.45403 -0.44965 -0.44495 -0.43945 -0.42740 -0.41991 -0.41132 -0.40037 -0.39981 -0.38882 -0.38236 -0.37839 -0.36817 -0.36496 -0.35396 -0.34032 -0.32814 -0.31855 -0.27853 -0.26878 -0.25667 -0.23810 -0.03718 -0.02987 -0.00755 -0.00256 0.00342 0.00899 0.01891 0.02135 0.02698 0.03057 0.03718 0.04329 0.04539 0.05105 0.05295 0.05792 0.06275 0.06581 0.07460 0.07681 0.08146 0.08405 0.08927 0.09452 0.09977 0.10227 0.10870 0.11098 0.11591 0.11889 0.12340 0.12785 0.13184 0.13438 0.14158 0.14591 0.15005 0.15593 0.15754 0.16196 0.16373 0.16495 0.17274 0.17705 0.18093 0.18239 0.18532 0.18925 0.19277 0.19560 0.19827 0.20158 0.20478 0.21146 0.21287 0.21982 0.22193 0.22394 0.22604 0.23029 0.23124 0.23556 0.23687 0.24317 0.25087 0.25445 0.25954 0.26158 0.26433 0.26597 0.27628 0.28067 0.28509 0.29175 0.29501 0.29959 0.30160 0.30470 0.31182 0.31613 0.32219 0.32290 0.32791 0.33124 0.33858 0.34400 0.35350 0.35821 0.35882 0.36808 0.38351 0.39470 0.40762 0.41555 0.43354 0.43497 0.44661 0.45151 0.45990 0.47482 0.47754 0.49633 0.50494 0.51361 0.51825 0.52188 0.52907 0.53510 0.53913 0.54671 0.56030 0.56494 0.57145 0.57849 0.58505 0.59229 0.60491 0.60926 0.61044 0.62862 0.62998 0.64224 0.64464 0.66283 0.66914 0.67075 0.67740 0.68090 0.68250 0.69125 0.69191 0.70462 0.70488 0.71842 0.72238 0.72970 0.73624 0.74304 0.74576 0.75370 0.76511 0.76930 0.77209 0.78754 0.80577 0.81918 0.82786 0.83561 0.84519 0.85394 0.86500 0.87146 0.88206 0.88749 0.90232 0.90655 0.92481 0.93350 0.95326 0.96133 0.96654 0.97735 0.99668 1.00776 1.02178 1.02508 1.03738 1.05441 1.06637 1.07913 1.08552 1.10144 1.10345 1.11432 1.12383 1.16782 1.17370 1.18453 1.21233 1.23425 1.24383 1.25832 1.26946 1.28059 1.29041 1.30157 1.31364 1.33820 1.37047 1.40367 1.42026 1.43032 1.44423 1.44885 1.47000 1.48064 1.48800 1.49281 1.50344 1.52160 1.52589 1.53134 1.53569 1.53856 1.55969 1.56585 1.57418 1.57722 1.59519 1.61323 1.62059 1.63584 1.64039 1.65448 1.65801 1.66123 1.67775 1.68689 1.70833 1.71569 1.72301 1.72986 1.73199 1.74178 1.75511 1.77031 1.78252 1.78533 1.79909 1.81560 1.82428 1.85470 1.86358 1.87783 1.88771 1.89783 1.91179 1.91847 1.92924 1.94475 1.94680 1.95507 1.95941 1.97713 2.01224 2.01755 2.02629 2.04806 2.06451 2.08682 2.10845 2.11296 2.12855 2.14328 2.15385 2.19124 2.20496 2.22529 2.24497 2.25742 2.30046 2.31806 2.32110 2.32775 2.34603 2.36943 2.40162 2.41276 2.43820 2.45648 2.46785 2.47521 2.48827 2.50029 2.50660 2.51247 2.53092 2.53754 2.55015 2.55860 2.57142 2.58322 2.58777 2.61352 2.61792 2.64998 2.65922 2.67442 2.69863 2.70092 2.71487 2.73086 2.74600 2.75761 2.76371 2.77921 2.79244 2.79334 2.81326 2.82614 2.82804 2.84435 2.86203 2.87731 2.88773 2.90705 2.91668 2.92837 2.94565 2.94812 2.95292 2.98416 3.01675 3.04158 3.04772 3.09319 3.10200 3.15169 3.17021 3.20330 3.20704 3.22036 3.22793 3.33348 3.34840 3.37558 3.38026 3.40375 3.49657 3.53364 3.54729 3.55973 3.59684 3.65529 3.70032 3.76640 3.78153 3.80083 3.82296 3.82620 3.85173 3.86685 3.92819 4.02070 4.05854 4.06507 4.08469 4.15251 4.20122 4.30297 4.31751 4.33892 4.54222 4.83151 4.90706 5.11098 5.13577 5.26794 5.44775 5.63010 5.83013 9.80406 23.54440 23.80705 23.84911 23.87533 23.90239 23.91419 23.96188 23.97530 23.98269 24.04922 24.08042 24.17317 25.92268 26.26334 26.72789 35.50576 49.93235 50.03845 215.80123 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 0.436461 0.063335 -0.327038 0.093957 0.344629 -0.235278 -0.204102 -0.515677 -0.548345 -1.046560 0.392615 0.617052 -0.207873 -0.713937 -0.216387 -0.174688 0.165085 0.145852 0.172336 0.146728 0.141094 0.173551 0.174417 0.148830 0.197934 0.206660 0.156625 0.148989 0.130274 0.133459 -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 0.436461 0.063335 -0.327038 0.093957 0.344629 0.075658 -0.204102 -0.055518 -0.051547 -0.641966 0.392615 0.617052 -0.051248 -0.564948 -0.086112 -0.041228 -0.00000 1.53148470e-01 1.43800683e-01 -8.68396976e-01 1.76395202e+02 2.51734730e+00 1.73256394e+02 1.32152240e+01 -1.38784459e-01 1.34166103e+02 0.0021 0.0028 0.0028 2.2687 3.4856 4.7036 24.5672 35.8602 53.6890 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 24.5629 35.8573 53.6866 93.8800 137.2416 165.1642 179.7715 213.7436 236.0244 251.6795 263.8120 296.8154 310.0645 349.9812 360.2620 387.3414 409.2608 444.6111 461.8978 507.0473 541.7122 572.5124 620.1270 667.1494 688.5579 715.8494 744.3809 755.5382 773.2729 831.8884 854.1130 882.0220 888.8750 952.6168 968.9143 974.1910 988.4432 1000.1406 1003.0953 1025.3286 1046.6800 1058.8892 1072.3840 1105.6984 1157.3261 1196.2315 1197.8743 1214.0399 1221.0090 1247.7873 1267.1607 1284.6614 1314.4230 1328.9326 1373.0656 1381.2630 1396.7303 1405.0097 1425.1256 1469.5015 1480.7146 1484.0220 1491.8805 1502.7678 1505.2884 1511.0096 1515.4245 1609.4636 1634.6522 1762.8186 3006.4516 3023.9372 3027.6601 3085.4080 3090.5350 3093.6958 3105.4220 3108.8525 3112.2160 3138.4659 3167.8941 3178.2894 3189.8277 3199.6783 5.9959 4.4489 4.8485 4.9308 4.8949 6.5296 4.5677 1.0913 3.1744 4.0431 1.3584 2.3193 4.9305 2.4445 4.3680 2.8610 3.1632 3.1859 3.8086 4.4097 3.8482 4.3320 4.6790 4.5479 6.0078 7.4544 5.0517 3.3504 1.5463 4.1590 2.7243 1.9535 1.6531 1.8298 1.7712 1.3749 2.5534 1.7364 1.3083 2.5589 1.5916 4.0298 2.4757 3.9082 1.7270 1.1275 1.9101 2.5215 2.8525 1.6054 2.5348 1.7068 1.8637 3.0723 1.4069 1.4018 1.7919 1.4853 1.2366 2.1202 1.1238 1.0486 1.0474 1.0752 1.0737 2.1507 1.0718 5.6138 5.8178 11.8857 1.0672 1.0345 1.0363 1.0609 1.1023 1.1022 1.1021 1.1016 1.0990 1.1047 1.0864 1.0906 1.0950 1.0959 0.0021 0.0034 0.0082 0.0256 0.0543 0.1049 0.0870 0.0294 0.1042 0.1509 0.0557 0.1204 0.2793 0.1764 0.3340 0.2529 0.3122 0.3711 0.4788 0.6680 0.6653 0.8366 1.0602 1.1926 1.6782 2.2506 1.6492 1.1268 0.5447 1.6958 1.1709 0.8954 0.7696 0.9783 0.9797 0.7688 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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:2.593,-2.0719,-.8783;-.8459,-1.4961,-.575;-1.8777,1.7359,-1.3066;-.8477,-.3198,-1.3847;-2.651,-.1442,.1018;-2.215,-1.5938,-.1414;-1.7862,.5799,-.938;-4.1393,.1123,-.118;-2.1819,.3544,1.4833;.4781,.0564,-1.8533;1.4137,.4154,-.7161;2.365,-.4642,-.1904;1.2936,1.677,-.1166;3.1719,-.1066,.8885;2.088,2.0467,.9629;3.0298,1.1507,1.4666;-2.2146,-2.221,.7501;-2.8137,-2.0622,-.9327;-4.3418,1.1842,-.0711;-4.4652,-.25,-1.0965;-4.7343,-.3873,.652;-1.1181,.1526,1.6338;-2.3448,1.4302,1.574;-2.7456,-.1524,2.2718;.3128,.9237,-2.4941;.8659,-.7581,-2.4618;.5513,2.3634,-.5083;3.8999,-.8127,1.2669;1.9749,3.029,1.4063;3.6577,1.4267,2.3059; 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:2.593,-2.0719,-.8783;-.8459,-1.4961,-.575;-1.8777,1.7359,-1.3066;-.8477,-.3198,-1.3847;-2.6511,-.1442,.1018;-2.215,-1.5938,-.1414;-1.7862,.5799,-.938;-4.1393,.1123,-.118;-2.1819,.3544,1.4833;.4781,.0564,-1.8533;1.4137,.4154,-.7161;2.365,-.4642,-.1904;1.2936,1.677,-.1166;3.1719,-.1066,.8885;2.088,2.0467,.9629;3.0298,1.1507,1.4666;-2.2146,-2.221,.7501;-2.8137,-2.0622,-.9327;-4.3418,1.1842,-.0711;-4.4652,-.25,-1.0965;-4.7343,-.3873,.652;-1.1181,.1526,1.6338;-2.3448,1.4302,1.574;-2.7456,-.1524,2.2718;.3128,.9237,-2.4941;.8659,-.7581,-2.4618;.5513,2.3634,-.5083;3.8999,-.8127,1.2669;1.9749,3.029,1.4063;3.6577,1.4267,2.3059; 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 CONF10 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 1248.9046395801 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 -0.0334936343 0.000000 3.499985 0.000000 5.888116 3.470678 0.000000 3.894182 1.427987 2.300676 0.000000 5.672479 2.354593 2.473195 2.343631 0.000000 4.887598 1.439412 3.543833 2.244606 1.533199 0.000000 5.119885 2.307729 1.216811 1.374729 1.534110 2.354469 0.000000 7.118484 3.693500 3.027233 3.553287 1.526094 2.571816 2.535382 0.000000 5.853542 3.073355 3.128107 3.234210 1.541835 2.536974 2.463779 2.540524 0.000000 3.154817 2.407723 2.944390 1.455631 3.695167 3.592544 2.497790 4.933028 4.277547 0.000000 2.757446 2.962997 3.595223 2.470109 4.183825 4.187425 3.211804 5.593342 4.215407 1.515712 0.000000 1.763454 3.394521 4.907879 3.430590 5.034775 4.717516 4.345342 6.530237 4.913852 2.568445 1.398280 0.000000 4.040182 3.854342 3.387654 3.190683 4.350245 4.796771 3.370943 5.653720 4.048230 2.511483 1.402004 2.395522 0.000000 2.705417 4.496120 5.806139 4.622764 5.875949 5.682507 5.328219 7.383372 5.406389 3.847151 2.436908 1.393886 2.778420 0.000000 4.539579 4.850125 4.579675 4.441814 5.291474 5.743526 4.557843 6.609772 4.622386 3.805789 2.436181 2.776967 1.390364 2.411825 0.000000 4.009277 5.118019 5.667091 5.032586 5.984233 6.133953 5.413065 7.415167 5.272176 4.327832 2.813643 2.407350 2.407899 1.391061 1.394087 0.000000 5.078143 2.038305 4.472234 3.168619 2.218971 1.089999 3.298221 3.146749 2.677915 4.383460 4.718583 4.994396 5.315383 5.788295 6.063887 6.275779 0.000000 5.407028 2.078640 3.929582 2.665561 2.185268 1.097298 2.834865 2.673793 3.475090 4.021399 4.904714 5.470286 5.614043 6.555050 6.671031 7.087001 1.793329 0.000000 7.703576 4.433823 2.811159 4.024442 2.157106 3.499378 2.765418 1.091926 2.787464 5.261111 5.842304 6.907444 5.657015 7.683858 6.569192 7.530270 4.098126 3.690050 0.000000 7.292855 3.863177 3.268522 3.629638 2.176774 2.789580 2.809068 1.093130 3.497760 5.010268 5.928652 6.893424 6.151169 7.892145 7.242910 8.043998 3.515697 2.457322 1.767361 0.000000 7.672689 4.225488 4.062619 4.388466 2.168388 2.903853 3.486415 1.093852 2.784991 5.800249 6.349374 7.149598 6.417785 7.914735 7.250157 7.956784 3.117868 3.000909 1.773889 1.774434 0.000000 5.003153 2.769618 3.424842 3.067142 2.187446 2.721113 2.691246 3.492550 1.093152 3.836231 3.464252 3.979976 3.347208 4.361926 3.783686 4.269528 2.759970 3.790442 3.789819 4.338161 3.785846 0.000000 6.531513 3.927839 2.934197 3.749373 2.177154 3.479135 2.710185 2.796462 1.091915 4.647846 4.516724 5.374418 4.019536 5.767586 4.516921 5.382880 3.745316 4.324424 2.599002 3.801436 3.140632 1.772172 0.000000 6.489167 3.676779 4.138128 4.123129 2.172079 2.860602 3.429218 2.779121 1.093737 5.239514 5.152685 5.681418 5.036508 6.077200 5.469236 5.975073 2.622403 3.731126 3.134223 3.783146 2.575660 1.774536 1.775453 0.000000 4.096765 3.298637 2.620737 2.030771 4.082149 4.273521 2.635475 5.111352 4.729491 1.090978 2.152132 3.383096 2.679930 4.547320 4.045190 4.808403 5.177065 4.596573 5.253966 5.114712 6.090220 4.436407 4.885619 5.764234 0.000000 2.686364 2.652330 3.883494 2.070872 4.395180 3.946421 3.338515 5.594863 5.107874 1.088110 2.173605 2.737405 3.407731 4.119102 4.592279 4.874243 4.684616 4.192593 6.050391 5.526514 6.418367 4.641029 5.602199 5.984720 1.770654 0.000000 4.896685 4.105174 2.632665 3.150430 4.112872 4.842207 2.971455 5.217475 3.933647 2.671494 2.140531 3.374387 1.084220 3.862581 2.150856 3.393196 5.500109 5.575809 5.052116 5.686935 6.070514 3.501886 3.687046 4.992824 2.464406 3.695806 0.000000 2.809900 5.136335 6.818968 5.460156 6.687212 6.323360 6.255581 8.209847 6.196492 4.711637 3.409053 2.144949 3.860790 1.082475 3.398734 2.156797 6.295826 7.174391 8.585001 8.710736 8.666521 5.123113 6.642323 6.753391 5.479740 4.807465 4.944909 0.000000 5.623203 5.688461 4.886110 5.193391 5.759377 6.428144 5.063553 6.943658 4.943555 4.658519 3.413299 3.860592 2.147392 3.395966 1.083651 2.155085 6.748737 7.370352 6.744346 7.647917 7.566652 4.229894 4.609112 5.757925 4.733740 5.525773 2.476960 4.299231 0.000000 4.849026 6.092968 6.617057 6.080223 6.864809 7.042793 6.393388 8.270159 5.993908 5.411685 3.897539 3.387915 3.394137 2.143818 2.156817 1.083924 7.085924 8.033676 8.348622 8.964851 8.743670 4.988279 6.046886 6.595202 5.872088 5.941268 4.294953 2.480553 2.491616 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:-2.5846,-2.0428,-.0961;.856,-1.4628,-.3711;2.0825,1.1307,1.5822;.9599,-.7422,.8574;2.6841,.0116,-.5396;2.1925,-1.3949,-.9014;1.9147,.2428,.7672;4.193,.12,-.3383;2.1636,1.0592,-1.544;-.3179,-.5738,1.5338;-1.2968,.2532,.7244;-2.3175,-.3002,-.0547;-1.1492,1.6473,.7072;-3.1649,.4982,-.8212;-1.9835,2.4566,-.0557;-2.9943,1.8787,-.8225;2.112,-1.5839,-1.9718;2.8109,-2.1671,-.4267;4.4443,1.106,.0578;4.5549,-.6301,.3697;4.7193,-.0171,-1.2874;1.0845,.9621,-1.6897;2.3732,2.0681,-1.183;2.6573,.924,-2.5106;-.0753,-.0644,2.4676;-.7103,-1.5615,1.7671;-.3538,2.0871,1.2985;-3.9462,.0346,-1.4098;-1.8478,3.5317,-.0493;-3.6538,2.4979,-1.4197; 0.7979862 0.3430987 0.2931192 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= 1.08D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 459 459 459 459 459 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.30530528824 -1131.30530528824 0.000000000000 -1131.30530529 2 1.127416623108e+03 -5.155107705464e+03 1.647514631122e+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. PT488.200S Mon Oct 7 20:15:15 2024 -101.55551 -19.17827 -19.10752 -14.39700 -10.28231 -10.24650 -10.23691 -10.22786 -10.20771 -10.20472 -10.19397 -10.19280 -10.18988 -10.18855 -10.17544 -10.17435 -9.47028 -7.23482 -7.22513 -7.22476 -1.11859 -1.04676 -0.90919 -0.88733 -0.84475 -0.83714 -0.78568 -0.74782 -0.72145 -0.70574 -0.70086 -0.63140 -0.61592 -0.59812 -0.57184 -0.53032 -0.52135 -0.49894 -0.49270 -0.48271 -0.46883 -0.45403 -0.44965 -0.44495 -0.43945 -0.42740 -0.41991 -0.41132 -0.40037 -0.39981 -0.38882 -0.38236 -0.37839 -0.36817 -0.36496 -0.35396 -0.34032 -0.32814 -0.31855 -0.27853 -0.26878 -0.25667 -0.23810 -0.03718 -0.02987 -0.00755 -0.00256 0.00342 0.00899 0.01891 0.02135 0.02698 0.03057 0.03718 0.04329 0.04539 0.05105 0.05295 0.05792 0.06275 0.06581 0.07460 0.07681 0.08146 0.08405 0.08927 0.09452 0.09977 0.10227 0.10870 0.11098 0.11591 0.11889 0.12340 0.12785 0.13184 0.13438 0.14158 0.14591 0.15005 0.15593 0.15754 0.16196 0.16373 0.16495 0.17274 0.17705 0.18093 0.18239 0.18532 0.18925 0.19277 0.19560 0.19827 0.20158 0.20478 0.21146 0.21287 0.21982 0.22193 0.22394 0.22604 0.23029 0.23124 0.23556 0.23687 0.24317 0.25087 0.25445 0.25954 0.26158 0.26433 0.26597 0.27628 0.28067 0.28509 0.29175 0.29501 0.29959 0.30160 0.30470 0.31182 0.31613 0.32219 0.32290 0.32791 0.33124 0.33858 0.34400 0.35350 0.35821 0.35882 0.36808 0.38351 0.39470 0.40762 0.41555 0.43354 0.43497 0.44661 0.45151 0.45990 0.47482 0.47754 0.49633 0.50494 0.51361 0.51825 0.52188 0.52907 0.53510 0.53913 0.54671 0.56030 0.56494 0.57145 0.57849 0.58505 0.59229 0.60491 0.60926 0.61044 0.62862 0.62998 0.64224 0.64464 0.66283 0.66914 0.67075 0.67740 0.68090 0.68250 0.69125 0.69191 0.70462 0.70488 0.71842 0.72238 0.72970 0.73624 0.74304 0.74576 0.75370 0.76511 0.76930 0.77209 0.78754 0.80577 0.81918 0.82786 0.83561 0.84519 0.85394 0.86500 0.87146 0.88206 0.88749 0.90232 0.90655 0.92481 0.93350 0.95326 0.96133 0.96654 0.97735 0.99668 1.00776 1.02178 1.02508 1.03738 1.05441 1.06637 1.07913 1.08552 1.10144 1.10345 1.11432 1.12383 1.16782 1.17370 1.18453 1.21233 1.23425 1.24383 1.25832 1.26946 1.28059 1.29041 1.30157 1.31364 1.33820 1.37047 1.40367 1.42026 1.43032 1.44423 1.44885 1.47000 1.48064 1.48800 1.49281 1.50344 1.52160 1.52589 1.53134 1.53569 1.53856 1.55969 1.56585 1.57418 1.57722 1.59519 1.61323 1.62059 1.63584 1.64039 1.65448 1.65801 1.66123 1.67775 1.68689 1.70833 1.71569 1.72301 1.72986 1.73199 1.74178 1.75511 1.77031 1.78252 1.78533 1.79909 1.81560 1.82428 1.85470 1.86358 1.87783 1.88771 1.89783 1.91179 1.91847 1.92924 1.94475 1.94680 1.95507 1.95941 1.97713 2.01224 2.01755 2.02629 2.04806 2.06451 2.08682 2.10845 2.11296 2.12855 2.14328 2.15385 2.19124 2.20496 2.22529 2.24497 2.25742 2.30046 2.31806 2.32110 2.32775 2.34603 2.36943 2.40162 2.41276 2.43820 2.45648 2.46785 2.47521 2.48827 2.50029 2.50660 2.51247 2.53092 2.53754 2.55015 2.55860 2.57142 2.58322 2.58777 2.61352 2.61792 2.64998 2.65922 2.67442 2.69863 2.70092 2.71487 2.73086 2.74600 2.75761 2.76371 2.77921 2.79244 2.79334 2.81326 2.82614 2.82804 2.84435 2.86203 2.87731 2.88773 2.90705 2.91668 2.92837 2.94565 2.94812 2.95292 2.98416 3.01675 3.04158 3.04772 3.09319 3.10200 3.15169 3.17021 3.20330 3.20704 3.22036 3.22793 3.33348 3.34840 3.37558 3.38026 3.40375 3.49657 3.53364 3.54729 3.55973 3.59684 3.65529 3.70032 3.76640 3.78153 3.80083 3.82296 3.82620 3.85173 3.86685 3.92819 4.02070 4.05854 4.06507 4.08469 4.15251 4.20122 4.30297 4.31751 4.33892 4.54222 4.83151 4.90706 5.11098 5.13577 5.26794 5.44775 5.63010 5.83013 9.80406 23.54440 23.80705 23.84911 23.87533 23.90239 23.91419 23.96188 23.97530 23.98269 24.04922 24.08042 24.17317 25.92268 26.26334 26.72789 35.50576 49.93235 50.03845 215.80123 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 0.436461 0.063335 -0.327038 0.093957 0.344629 -0.235278 -0.204102 -0.515677 -0.548345 -1.046560 0.392615 0.617052 -0.207873 -0.713937 -0.216387 -0.174688 0.165085 0.145852 0.172336 0.146728 0.141094 0.173551 0.174417 0.148830 0.197934 0.206660 0.156625 0.148989 0.130274 0.133459 -0.00000 0.3893 0.3655 -2.2072 2.2709 -97.8986 -101.9120 -102.3647 -8.9373 -4.6644 -4.2253 2.8265 -1.1869 -1.6396 -8.9373 -4.6644 -4.2253 16.5425 0.2461 -2.6589 -3.9250 -6.6038 -35.5683 -5.4025 -14.5166 -4.8793 0.9495 -3458.1368 -1171.2055 -637.1625 -37.7594 46.8849 -10.0083 -3.3227 -18.9042 1.4255 -785.8357 -694.5770 -321.1082 -34.1490 3.8403 -11.0380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction clomazone CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1131.3053053 RMSD=4.454e-09 Dipole=-0.2114568,-0.2292986,0.8372304 Quadrupole=2.8348769,-4.0637322,1.2288553,7.0567789,-0.1387822,2.5571747 PG=C01 [X(C12H14Cl1N1O2)] 0 2.5930351866 -2.0718787999 -0.8783249785 0 -0.8459055536 -1.4960689033 -0.5749664186 0 -1.8776577859 1.7359271978 -1.3066061146 0 -0.8476954213 -0.3198435249 -1.3846811772 0 -2.6510495284 -0.1442079261 0.1018156645 0 -2.2149809057 -1.5938258899 -0.1413968215 0 -1.786198124 0.5799081996 -0.93798239 0 -4.1392956738 0.1122524246 -0.1179886441 0 -2.1818922888 0.354353356 1.4833305918 0 0.478103344 0.0563553068 -1.8532887653 0 1.4137063038 0.415364951 -0.7161249867 0 2.3650421538 -0.464245192 -0.1903549617 0 1.2935699925 1.6770250922 -0.1166284427 0 3.1718733592 -0.1065753155 0.8885399033 0 2.0879615302 2.0466792498 0.9629134713 0 3.0297682252 1.1506913772 1.4665852375 0 -2.2146236297 -2.2210115241 0.7500826094 0 -2.8137106074 -2.0621834191 -0.9327417018 0 -4.341754655 1.1842196948 -0.0711061381 0 -4.4652020044 -0.2499518076 -1.0965219182 0 -4.7343433607 -0.387301635 0.6519961787 0 -1.1180975898 0.1526292819 1.6337644866 0 -2.3447747553 1.430237909 1.5739955026 0 -2.7456258735 -0.1523524206 2.2718196633 0 0.3128266518 0.9236583713 -2.4941497708 0 0.8658535913 -0.7581054058 -2.4618003912 0 0.5513174425 2.3634359468 -0.5083352902 0 3.89985985 -0.8126882296 1.2669461277 0 1.9749172352 3.0289999163 1.4062712233 0 3.6576529431 1.4267447202 2.3058981492 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:2.593,-2.0719,-.8783;-.8459,-1.4961,-.575;-1.8777,1.7359,-1.3066;-.8477,-.3198,-1.3847;-2.6511,-.1442,.1018;-2.215,-1.5938,-.1414;-1.7862,.5799,-.938;-4.1393,.1123,-.118;-2.1819,.3544,1.4833;.4781,.0564,-1.8533;1.4137,.4154,-.7161;2.365,-.4642,-.1904;1.2936,1.677,-.1166;3.1719,-.1066,.8885;2.088,2.0467,.9629;3.0298,1.1507,1.4666;-2.2146,-2.221,.7501;-2.8137,-2.0622,-.9327;-4.3418,1.1842,-.0711;-4.4652,-.25,-1.0965;-4.7343,-.3873,.652;-1.1181,.1526,1.6338;-2.3448,1.4302,1.574;-2.7456,-.1524,2.2718;.3128,.9237,-2.4941;.8659,-.7581,-2.4618;.5513,2.3634,-.5083;3.8999,-.8127,1.2669;1.9749,3.029,1.4063;3.6577,1.4267,2.3059; 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 CONF10 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 1248.9046395801 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 -0.0334936343 0.000000 3.499985 0.000000 5.888116 3.470678 0.000000 3.894182 1.427987 2.300676 0.000000 5.672479 2.354593 2.473195 2.343631 0.000000 4.887598 1.439412 3.543833 2.244606 1.533199 0.000000 5.119885 2.307729 1.216811 1.374729 1.534110 2.354469 0.000000 7.118484 3.693500 3.027233 3.553287 1.526094 2.571816 2.535382 0.000000 5.853542 3.073355 3.128107 3.234210 1.541835 2.536974 2.463779 2.540524 0.000000 3.154817 2.407723 2.944390 1.455631 3.695167 3.592544 2.497790 4.933028 4.277547 0.000000 2.757446 2.962997 3.595223 2.470109 4.183825 4.187425 3.211804 5.593342 4.215407 1.515712 0.000000 1.763454 3.394521 4.907879 3.430590 5.034775 4.717516 4.345342 6.530237 4.913852 2.568445 1.398280 0.000000 4.040182 3.854342 3.387654 3.190683 4.350245 4.796771 3.370943 5.653720 4.048230 2.511483 1.402004 2.395522 0.000000 2.705417 4.496120 5.806139 4.622764 5.875949 5.682507 5.328219 7.383372 5.406389 3.847151 2.436908 1.393886 2.778420 0.000000 4.539579 4.850125 4.579675 4.441814 5.291474 5.743526 4.557843 6.609772 4.622386 3.805789 2.436181 2.776967 1.390364 2.411825 0.000000 4.009277 5.118019 5.667091 5.032586 5.984233 6.133953 5.413065 7.415167 5.272176 4.327832 2.813643 2.407350 2.407899 1.391061 1.394087 0.000000 5.078143 2.038305 4.472234 3.168619 2.218971 1.089999 3.298221 3.146749 2.677915 4.383460 4.718583 4.994396 5.315383 5.788295 6.063887 6.275779 0.000000 5.407028 2.078640 3.929582 2.665561 2.185268 1.097298 2.834865 2.673793 3.475090 4.021399 4.904714 5.470286 5.614043 6.555050 6.671031 7.087001 1.793329 0.000000 7.703576 4.433823 2.811159 4.024442 2.157106 3.499378 2.765418 1.091926 2.787464 5.261111 5.842304 6.907444 5.657015 7.683858 6.569192 7.530270 4.098126 3.690050 0.000000 7.292855 3.863177 3.268522 3.629638 2.176774 2.789580 2.809068 1.093130 3.497760 5.010268 5.928652 6.893424 6.151169 7.892145 7.242910 8.043998 3.515697 2.457322 1.767361 0.000000 7.672689 4.225488 4.062619 4.388466 2.168388 2.903853 3.486415 1.093852 2.784991 5.800249 6.349374 7.149598 6.417785 7.914735 7.250157 7.956784 3.117868 3.000909 1.773889 1.774434 0.000000 5.003153 2.769618 3.424842 3.067142 2.187446 2.721113 2.691246 3.492550 1.093152 3.836231 3.464252 3.979976 3.347208 4.361926 3.783686 4.269528 2.759970 3.790442 3.789819 4.338161 3.785846 0.000000 6.531513 3.927839 2.934197 3.749373 2.177154 3.479135 2.710185 2.796462 1.091915 4.647846 4.516724 5.374418 4.019536 5.767586 4.516921 5.382880 3.745316 4.324424 2.599002 3.801436 3.140632 1.772172 0.000000 6.489167 3.676779 4.138128 4.123129 2.172079 2.860602 3.429218 2.779121 1.093737 5.239514 5.152685 5.681418 5.036508 6.077200 5.469236 5.975073 2.622403 3.731126 3.134223 3.783146 2.575660 1.774536 1.775453 0.000000 4.096765 3.298637 2.620737 2.030771 4.082149 4.273521 2.635475 5.111352 4.729491 1.090978 2.152132 3.383096 2.679930 4.547320 4.045190 4.808403 5.177065 4.596573 5.253966 5.114712 6.090220 4.436407 4.885619 5.764234 0.000000 2.686364 2.652330 3.883494 2.070872 4.395180 3.946421 3.338515 5.594863 5.107874 1.088110 2.173605 2.737405 3.407731 4.119102 4.592279 4.874243 4.684616 4.192593 6.050391 5.526514 6.418367 4.641029 5.602199 5.984720 1.770654 0.000000 4.896685 4.105174 2.632665 3.150430 4.112872 4.842207 2.971455 5.217475 3.933647 2.671494 2.140531 3.374387 1.084220 3.862581 2.150856 3.393196 5.500109 5.575809 5.052116 5.686935 6.070514 3.501886 3.687046 4.992824 2.464406 3.695806 0.000000 2.809900 5.136335 6.818968 5.460156 6.687212 6.323360 6.255581 8.209847 6.196492 4.711637 3.409053 2.144949 3.860790 1.082475 3.398734 2.156797 6.295826 7.174391 8.585001 8.710736 8.666521 5.123113 6.642323 6.753391 5.479740 4.807465 4.944909 0.000000 5.623203 5.688461 4.886110 5.193391 5.759377 6.428144 5.063553 6.943658 4.943555 4.658519 3.413299 3.860592 2.147392 3.395966 1.083651 2.155085 6.748737 7.370352 6.744346 7.647917 7.566652 4.229894 4.609112 5.757925 4.733740 5.525773 2.476960 4.299231 0.000000 4.849026 6.092968 6.617057 6.080223 6.864809 7.042793 6.393388 8.270159 5.993908 5.411685 3.897539 3.387915 3.394137 2.143818 2.156817 1.083924 7.085924 8.033676 8.348622 8.964851 8.743670 4.988279 6.046886 6.595202 5.872088 5.941268 4.294953 2.480553 2.491616 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:-2.5846,-2.0428,-.0961;.856,-1.4628,-.3711;2.0825,1.1307,1.5822;.9599,-.7422,.8574;2.6841,.0116,-.5396;2.1925,-1.3949,-.9014;1.9147,.2428,.7672;4.193,.12,-.3383;2.1636,1.0592,-1.544;-.3179,-.5738,1.5338;-1.2968,.2532,.7244;-2.3175,-.3002,-.0547;-1.1492,1.6473,.7072;-3.1649,.4982,-.8212;-1.9835,2.4566,-.0557;-2.9943,1.8787,-.8225;2.112,-1.5839,-1.9718;2.8109,-2.1671,-.4267;4.4443,1.106,.0578;4.5549,-.6301,.3697;4.7193,-.0171,-1.2874;1.0845,.9621,-1.6897;2.3732,2.0681,-1.183;2.6573,.924,-2.5106;-.0753,-.0644,2.4676;-.7103,-1.5615,1.7671;-.3538,2.0871,1.2985;-3.9462,.0346,-1.4098;-1.8478,3.5317,-.0493;-3.6538,2.4979,-1.4197; 0.7979862 0.3430987 0.2931192 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= 1.08D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 459 459 459 459 459 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.30530528824 -1131.30530528823 0.000000000016 -1131.30530529 2 1.127416623108e+03 -5.155107705464e+03 1.647514631122e+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 4.6728 265.33 0.0139 0.000 63 64 0.69627 -1131.13358401 2 Singlet-A 4.9310 251.44 0.0018 0.000 62 64 0.20717 63 65 0.66315 3 Singlet-A 5.0899 243.59 0.0166 0.000 60 65 0.19054 61 65 -0.29393 62 64 0.54398 62 65 -0.12051 63 65 -0.23251 4 Singlet-A 5.2428 236.49 0.0037 0.000 60 64 0.23062 60 66 0.19822 61 64 0.23559 61 66 0.22501 62 66 0.10020 63 66 0.47546 5 Singlet-A 5.5957 221.57 0.0730 0.000 61 64 0.46120 62 64 0.14676 62 65 0.29794 63 66 -0.37925 6 Singlet-A 5.7282 216.45 0.0075 0.000 60 64 -0.23347 60 66 -0.10457 61 66 -0.12079 62 65 0.36978 63 66 0.19418 63 67 0.39897 63 68 -0.20159 63 69 0.13154 7 Singlet-A 5.7801 214.50 0.0233 0.000 60 64 0.21205 62 65 -0.28847 63 66 -0.21973 63 67 0.53196 8 Singlet-A 5.9112 209.75 0.0067 0.000 60 64 -0.20994 61 64 -0.20508 61 65 0.14706 62 66 0.48803 62 67 -0.12950 62 68 -0.10296 63 68 0.21705 63 69 -0.10213 9 Singlet-A 5.9484 208.43 0.0012 0.000 62 66 -0.12920 63 68 0.48568 63 69 0.37335 63 72 -0.18857 63 76 -0.10215 10 Singlet-A 5.9737 207.55 0.0257 0.000 60 64 0.20290 60 66 -0.13343 61 64 0.13546 61 65 0.11139 61 66 -0.18068 62 65 -0.14412 62 66 0.27455 62 67 -0.13579 62 68 -0.13121 63 67 -0.11038 63 68 -0.19104 63 69 0.38789 PT13727.100S Mon Oct 7 21:12:47 2024 -101.55551 -19.17827 -19.10752 -14.39700 -10.28231 -10.24650 -10.23691 -10.22786 -10.20771 -10.20472 -10.19397 -10.19280 -10.18988 -10.18855 -10.17544 -10.17435 -9.47028 -7.23482 -7.22513 -7.22476 -1.11859 -1.04676 -0.90919 -0.88733 -0.84475 -0.83714 -0.78568 -0.74782 -0.72145 -0.70574 -0.70086 -0.63140 -0.61592 -0.59812 -0.57184 -0.53032 -0.52135 -0.49894 -0.49270 -0.48271 -0.46883 -0.45403 -0.44965 -0.44495 -0.43945 -0.42740 -0.41991 -0.41132 -0.40037 -0.39981 -0.38882 -0.38236 -0.37839 -0.36817 -0.36496 -0.35396 -0.34032 -0.32814 -0.31855 -0.27853 -0.26878 -0.25667 -0.23810 -0.03718 -0.02987 -0.00755 -0.00256 0.00342 0.00899 0.01891 0.02135 0.02698 0.03057 0.03718 0.04329 0.04539 0.05105 0.05295 0.05792 0.06275 0.06581 0.07460 0.07681 0.08146 0.08405 0.08927 0.09452 0.09977 0.10227 0.10870 0.11098 0.11591 0.11889 0.12340 0.12785 0.13184 0.13438 0.14158 0.14591 0.15005 0.15593 0.15754 0.16196 0.16373 0.16495 0.17274 0.17705 0.18093 0.18239 0.18532 0.18925 0.19277 0.19560 0.19827 0.20158 0.20478 0.21146 0.21287 0.21982 0.22193 0.22394 0.22604 0.23029 0.23124 0.23556 0.23687 0.24317 0.25087 0.25445 0.25954 0.26158 0.26433 0.26597 0.27628 0.28067 0.28509 0.29175 0.29501 0.29959 0.30160 0.30470 0.31182 0.31613 0.32219 0.32290 0.32791 0.33124 0.33858 0.34400 0.35350 0.35821 0.35882 0.36808 0.38351 0.39470 0.40762 0.41555 0.43354 0.43497 0.44661 0.45151 0.45990 0.47482 0.47754 0.49633 0.50494 0.51361 0.51825 0.52188 0.52907 0.53510 0.53913 0.54671 0.56030 0.56494 0.57145 0.57849 0.58505 0.59229 0.60491 0.60926 0.61044 0.62862 0.62998 0.64224 0.64464 0.66283 0.66914 0.67075 0.67740 0.68090 0.68250 0.69125 0.69191 0.70462 0.70488 0.71842 0.72238 0.72970 0.73624 0.74304 0.74576 0.75370 0.76511 0.76930 0.77209 0.78754 0.80577 0.81918 0.82786 0.83561 0.84519 0.85394 0.86500 0.87146 0.88206 0.88749 0.90232 0.90655 0.92481 0.93350 0.95326 0.96133 0.96654 0.97735 0.99668 1.00776 1.02178 1.02508 1.03738 1.05441 1.06637 1.07913 1.08552 1.10144 1.10345 1.11432 1.12383 1.16782 1.17370 1.18453 1.21233 1.23425 1.24383 1.25832 1.26946 1.28059 1.29041 1.30157 1.31364 1.33820 1.37047 1.40367 1.42026 1.43032 1.44423 1.44885 1.47000 1.48064 1.48800 1.49281 1.50344 1.52160 1.52589 1.53134 1.53569 1.53856 1.55969 1.56585 1.57418 1.57722 1.59519 1.61323 1.62059 1.63584 1.64039 1.65448 1.65801 1.66123 1.67775 1.68689 1.70833 1.71569 1.72301 1.72986 1.73199 1.74178 1.75511 1.77031 1.78252 1.78533 1.79909 1.81560 1.82428 1.85470 1.86358 1.87783 1.88771 1.89783 1.91179 1.91847 1.92924 1.94475 1.94680 1.95507 1.95941 1.97713 2.01224 2.01755 2.02629 2.04806 2.06451 2.08682 2.10845 2.11296 2.12855 2.14328 2.15385 2.19124 2.20496 2.22529 2.24497 2.25742 2.30046 2.31806 2.32110 2.32775 2.34603 2.36943 2.40162 2.41276 2.43820 2.45648 2.46785 2.47521 2.48827 2.50029 2.50660 2.51247 2.53092 2.53754 2.55015 2.55860 2.57142 2.58322 2.58777 2.61352 2.61792 2.64998 2.65922 2.67442 2.69863 2.70092 2.71487 2.73086 2.74600 2.75761 2.76371 2.77921 2.79244 2.79334 2.81326 2.82614 2.82804 2.84435 2.86203 2.87731 2.88773 2.90705 2.91668 2.92837 2.94565 2.94812 2.95292 2.98416 3.01675 3.04158 3.04772 3.09319 3.10200 3.15169 3.17021 3.20330 3.20704 3.22036 3.22793 3.33348 3.34840 3.37558 3.38026 3.40375 3.49657 3.53364 3.54729 3.55973 3.59684 3.65529 3.70032 3.76640 3.78153 3.80083 3.82296 3.82620 3.85173 3.86685 3.92819 4.02070 4.05854 4.06507 4.08469 4.15251 4.20122 4.30297 4.31751 4.33892 4.54222 4.83151 4.90706 5.11098 5.13577 5.26794 5.44775 5.63010 5.83013 9.80406 23.54440 23.80705 23.84911 23.87533 23.90239 23.91419 23.96188 23.97530 23.98269 24.04922 24.08042 24.17317 25.92268 26.26334 26.72789 35.50576 49.93235 50.03845 215.80123 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 0.436461 0.063335 -0.327038 0.093957 0.344629 -0.235278 -0.204102 -0.515677 -0.548345 -1.046560 0.392615 0.617052 -0.207873 -0.713937 -0.216387 -0.174688 0.165085 0.145852 0.172336 0.146728 0.141094 0.173551 0.174417 0.148830 0.197934 0.206660 0.156625 0.148989 0.130274 0.133459 -0.00000 0.3893 0.3655 -2.2072 2.2709 -97.8986 -101.9120 -102.3647 -8.9373 -4.6644 -4.2253 2.8265 -1.1869 -1.6396 -8.9373 -4.6644 -4.2253 16.5425 0.2461 -2.6589 -3.9250 -6.6038 -35.5683 -5.4025 -14.5166 -4.8793 0.9495 -3458.1368 -1171.2055 -637.1625 -37.7594 46.8849 -10.0083 -3.3227 -18.9042 1.4255 -785.8357 -694.5770 -321.1082 -34.1490 3.8403 -11.0380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum clomazoneCONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1131.3053053 RMSD=4.480e-09 PG=C01 [X(C12H14Cl1N1O2)] 0 2.5930351866 -2.0718787999 -0.8783249785 0 -0.8459055536 -1.4960689033 -0.5749664186 0 -1.8776577859 1.7359271978 -1.3066061146 0 -0.8476954213 -0.3198435249 -1.3846811772 0 -2.6510495284 -0.1442079261 0.1018156645 0 -2.2149809057 -1.5938258899 -0.1413968215 0 -1.786198124 0.5799081996 -0.93798239 0 -4.1392956738 0.1122524246 -0.1179886441 0 -2.1818922888 0.354353356 1.4833305918 0 0.478103344 0.0563553068 -1.8532887653 0 1.4137063038 0.415364951 -0.7161249867 0 2.3650421538 -0.464245192 -0.1903549617 0 1.2935699925 1.6770250922 -0.1166284427 0 3.1718733592 -0.1065753155 0.8885399033 0 2.0879615302 2.0466792498 0.9629134713 0 3.0297682252 1.1506913772 1.4665852375 0 -2.2146236297 -2.2210115241 0.7500826094 0 -2.8137106074 -2.0621834191 -0.9327417018 0 -4.341754655 1.1842196948 -0.0711061381 0 -4.4652020044 -0.2499518076 -1.0965219182 0 -4.7343433607 -0.387301635 0.6519961787 0 -1.1180975898 0.1526292819 1.6337644866 0 -2.3447747553 1.430237909 1.5739955026 0 -2.7456258735 -0.1523524206 2.2718196633 0 0.3128266518 0.9236583713 -2.4941497708 0 0.8658535913 -0.7581054058 -2.4618003912 0 0.5513174425 2.3634359468 -0.5083352902 0 3.89985985 -0.8126882296 1.2669461277 0 1.9749172352 3.0289999163 1.4062712233 0 3.6576529431 1.4267447202 2.3058981492 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:2.593,-2.0719,-.8783;-.8459,-1.4961,-.575;-1.8777,1.7359,-1.3066;-.8477,-.3198,-1.3847;-2.6511,-.1442,.1018;-2.215,-1.5938,-.1414;-1.7862,.5799,-.938;-4.1393,.1123,-.118;-2.1819,.3544,1.4833;.4781,.0564,-1.8533;1.4137,.4154,-.7161;2.365,-.4642,-.1904;1.2936,1.677,-.1166;3.1719,-.1066,.8885;2.088,2.0467,.9629;3.0298,1.1507,1.4666;-2.2146,-2.221,.7501;-2.8137,-2.0622,-.9327;-4.3418,1.1842,-.0711;-4.4652,-.25,-1.0965;-4.7343,-.3873,.652;-1.1181,.1526,1.6338;-2.3448,1.4302,1.574;-2.7456,-.1524,2.2718;.3128,.9237,-2.4941;.8659,-.7581,-2.4618;.5513,2.3634,-.5083;3.8999,-.8127,1.2669;1.9749,3.029,1.4063;3.6577,1.4267,2.3059; 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 CONF10 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 1248.9046395801 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 -0.0334936343 0.000000 3.499985 0.000000 5.888116 3.470678 0.000000 3.894182 1.427987 2.300676 0.000000 5.672479 2.354593 2.473195 2.343631 0.000000 4.887598 1.439412 3.543833 2.244606 1.533199 0.000000 5.119885 2.307729 1.216811 1.374729 1.534110 2.354469 0.000000 7.118484 3.693500 3.027233 3.553287 1.526094 2.571816 2.535382 0.000000 5.853542 3.073355 3.128107 3.234210 1.541835 2.536974 2.463779 2.540524 0.000000 3.154817 2.407723 2.944390 1.455631 3.695167 3.592544 2.497790 4.933028 4.277547 0.000000 2.757446 2.962997 3.595223 2.470109 4.183825 4.187425 3.211804 5.593342 4.215407 1.515712 0.000000 1.763454 3.394521 4.907879 3.430590 5.034775 4.717516 4.345342 6.530237 4.913852 2.568445 1.398280 0.000000 4.040182 3.854342 3.387654 3.190683 4.350245 4.796771 3.370943 5.653720 4.048230 2.511483 1.402004 2.395522 0.000000 2.705417 4.496120 5.806139 4.622764 5.875949 5.682507 5.328219 7.383372 5.406389 3.847151 2.436908 1.393886 2.778420 0.000000 4.539579 4.850125 4.579675 4.441814 5.291474 5.743526 4.557843 6.609772 4.622386 3.805789 2.436181 2.776967 1.390364 2.411825 0.000000 4.009277 5.118019 5.667091 5.032586 5.984233 6.133953 5.413065 7.415167 5.272176 4.327832 2.813643 2.407350 2.407899 1.391061 1.394087 0.000000 5.078143 2.038305 4.472234 3.168619 2.218971 1.089999 3.298221 3.146749 2.677915 4.383460 4.718583 4.994396 5.315383 5.788295 6.063887 6.275779 0.000000 5.407028 2.078640 3.929582 2.665561 2.185268 1.097298 2.834865 2.673793 3.475090 4.021399 4.904714 5.470286 5.614043 6.555050 6.671031 7.087001 1.793329 0.000000 7.703576 4.433823 2.811159 4.024442 2.157106 3.499378 2.765418 1.091926 2.787464 5.261111 5.842304 6.907444 5.657015 7.683858 6.569192 7.530270 4.098126 3.690050 0.000000 7.292855 3.863177 3.268522 3.629638 2.176774 2.789580 2.809068 1.093130 3.497760 5.010268 5.928652 6.893424 6.151169 7.892145 7.242910 8.043998 3.515697 2.457322 1.767361 0.000000 7.672689 4.225488 4.062619 4.388466 2.168388 2.903853 3.486415 1.093852 2.784991 5.800249 6.349374 7.149598 6.417785 7.914735 7.250157 7.956784 3.117868 3.000909 1.773889 1.774434 0.000000 5.003153 2.769618 3.424842 3.067142 2.187446 2.721113 2.691246 3.492550 1.093152 3.836231 3.464252 3.979976 3.347208 4.361926 3.783686 4.269528 2.759970 3.790442 3.789819 4.338161 3.785846 0.000000 6.531513 3.927839 2.934197 3.749373 2.177154 3.479135 2.710185 2.796462 1.091915 4.647846 4.516724 5.374418 4.019536 5.767586 4.516921 5.382880 3.745316 4.324424 2.599002 3.801436 3.140632 1.772172 0.000000 6.489167 3.676779 4.138128 4.123129 2.172079 2.860602 3.429218 2.779121 1.093737 5.239514 5.152685 5.681418 5.036508 6.077200 5.469236 5.975073 2.622403 3.731126 3.134223 3.783146 2.575660 1.774536 1.775453 0.000000 4.096765 3.298637 2.620737 2.030771 4.082149 4.273521 2.635475 5.111352 4.729491 1.090978 2.152132 3.383096 2.679930 4.547320 4.045190 4.808403 5.177065 4.596573 5.253966 5.114712 6.090220 4.436407 4.885619 5.764234 0.000000 2.686364 2.652330 3.883494 2.070872 4.395180 3.946421 3.338515 5.594863 5.107874 1.088110 2.173605 2.737405 3.407731 4.119102 4.592279 4.874243 4.684616 4.192593 6.050391 5.526514 6.418367 4.641029 5.602199 5.984720 1.770654 0.000000 4.896685 4.105174 2.632665 3.150430 4.112872 4.842207 2.971455 5.217475 3.933647 2.671494 2.140531 3.374387 1.084220 3.862581 2.150856 3.393196 5.500109 5.575809 5.052116 5.686935 6.070514 3.501886 3.687046 4.992824 2.464406 3.695806 0.000000 2.809900 5.136335 6.818968 5.460156 6.687212 6.323360 6.255581 8.209847 6.196492 4.711637 3.409053 2.144949 3.860790 1.082475 3.398734 2.156797 6.295826 7.174391 8.585001 8.710736 8.666521 5.123113 6.642323 6.753391 5.479740 4.807465 4.944909 0.000000 5.623203 5.688461 4.886110 5.193391 5.759377 6.428144 5.063553 6.943658 4.943555 4.658519 3.413299 3.860592 2.147392 3.395966 1.083651 2.155085 6.748737 7.370352 6.744346 7.647917 7.566652 4.229894 4.609112 5.757925 4.733740 5.525773 2.476960 4.299231 0.000000 4.849026 6.092968 6.617057 6.080223 6.864809 7.042793 6.393388 8.270159 5.993908 5.411685 3.897539 3.387915 3.394137 2.143818 2.156817 1.083924 7.085924 8.033676 8.348622 8.964851 8.743670 4.988279 6.046886 6.595202 5.872088 5.941268 4.294953 2.480553 2.491616 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:-2.5846,-2.0428,-.0961;.856,-1.4628,-.3711;2.0825,1.1307,1.5822;.9599,-.7422,.8574;2.6841,.0116,-.5396;2.1925,-1.3949,-.9014;1.9147,.2428,.7672;4.193,.12,-.3383;2.1636,1.0592,-1.544;-.3179,-.5738,1.5338;-1.2968,.2532,.7244;-2.3175,-.3002,-.0547;-1.1492,1.6473,.7072;-3.1649,.4982,-.8212;-1.9835,2.4566,-.0557;-2.9943,1.8787,-.8225;2.112,-1.5839,-1.9718;2.8109,-2.1671,-.4267;4.4443,1.106,.0578;4.5549,-.6301,.3697;4.7193,-.0171,-1.2874;1.0845,.9621,-1.6897;2.3732,2.0681,-1.183;2.6573,.924,-2.5106;-.0753,-.0644,2.4676;-.7103,-1.5615,1.7671;-.3538,2.0871,1.2985;-3.9462,.0346,-1.4098;-1.8478,3.5317,-.0493;-3.6538,2.4979,-1.4197; 0.7979862 0.3430987 0.2931192 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= 1.22D-06 NBF= 758 NBsUse= 756 1.00D-06 EigRej= 8.32D-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= 848 848 848 848 848 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.30909179431 -1131.35581856242 -0.046726768107 -1131.35562724213 0.000191320293 -1131.35611021161 -0.000482969479 -1131.35613818740 -0.000027975793 -1131.35614482748 -0.000006640083 -1131.35614543960 -0.000000612121 -1131.35614549631 -0.000000056705 -1131.35614550513 -0.000000008820 -1131.35614550568 -0.000000000554 -1131.35614550579 -0.000000000105 -1131.35614550580 -0.000000000007 -1131.35614551 12 1.127197791867e+03 -5.155178981799e+03 1.647753898480e+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. PT12793.500S Mon Oct 7 22:06:07 2024 -101.55405 -19.17836 -19.10590 -14.39586 -10.27908 -10.24479 -10.23491 -10.22548 -10.20574 -10.20316 -10.19239 -10.19129 -10.18830 -10.18708 -10.17388 -10.17259 -9.46893 -7.23274 -7.22419 -7.22378 -1.11467 -1.04240 -0.90661 -0.88461 -0.84266 -0.83522 -0.78362 -0.74617 -0.71938 -0.70472 -0.69894 -0.62959 -0.61430 -0.59630 -0.56992 -0.52873 -0.52018 -0.49757 -0.49092 -0.48134 -0.46754 -0.45252 -0.44831 -0.44360 -0.43775 -0.42616 -0.41867 -0.41010 -0.39970 -0.39942 -0.38789 -0.38113 -0.37728 -0.36713 -0.36337 -0.35307 -0.34041 -0.32740 -0.31801 -0.27789 -0.26822 -0.25642 -0.23757 -0.03746 -0.03083 -0.00732 -0.00365 0.00275 0.00847 0.01810 0.01973 0.02574 0.02917 0.03628 0.04202 0.04453 0.04972 0.05067 0.05651 0.06135 0.06444 0.07328 0.07529 0.08145 0.08251 0.08769 0.09328 0.09832 0.10154 0.10746 0.10942 0.11477 0.11893 0.12105 0.12802 0.12999 0.13229 0.13885 0.14250 0.14851 0.15103 0.15388 0.15790 0.16049 0.16137 0.16677 0.17441 0.17673 0.17842 0.17906 0.18518 0.18659 0.19101 0.19222 0.19665 0.19821 0.20495 0.20742 0.21154 0.21508 0.21849 0.22108 0.22216 0.22554 0.22712 0.23096 0.23303 0.24191 0.24697 0.25156 0.25300 0.25661 0.26333 0.26732 0.27347 0.27406 0.28321 0.28578 0.28735 0.29246 0.29857 0.29882 0.30357 0.30903 0.30973 0.31280 0.31916 0.32298 0.32793 0.33300 0.33807 0.34619 0.35150 0.36080 0.36516 0.37023 0.37409 0.38381 0.38571 0.38959 0.39426 0.39572 0.40047 0.40966 0.41094 0.41484 0.42329 0.43141 0.43505 0.44106 0.44436 0.45385 0.45512 0.45946 0.46872 0.47293 0.47705 0.47736 0.48596 0.49304 0.49358 0.49782 0.50936 0.52044 0.52363 0.52679 0.53018 0.53928 0.54256 0.54501 0.55338 0.55936 0.56205 0.56666 0.56937 0.57587 0.57605 0.58489 0.58515 0.58854 0.59067 0.59617 0.59894 0.60876 0.61344 0.61549 0.62216 0.62606 0.62922 0.63396 0.64515 0.64720 0.65392 0.65790 0.66327 0.67394 0.67842 0.68202 0.69580 0.70761 0.71281 0.71608 0.71824 0.72742 0.73571 0.74344 0.74749 0.75182 0.75898 0.76180 0.77143 0.77714 0.78536 0.79033 0.79616 0.79940 0.80202 0.81823 0.81934 0.82480 0.83913 0.84831 0.85583 0.86342 0.87272 0.88090 0.89055 0.90124 0.90753 0.92216 0.93179 0.93485 0.94150 0.95965 0.96071 0.96658 0.97360 0.98263 0.98840 0.99389 0.99580 1.00404 1.01641 1.02380 1.03583 1.04528 1.05339 1.05465 1.07046 1.07864 1.08089 1.08577 1.09458 1.09782 1.10470 1.11074 1.11657 1.12229 1.13373 1.13418 1.14290 1.14632 1.15144 1.15620 1.16201 1.16640 1.17314 1.17586 1.18313 1.19141 1.19496 1.20354 1.20551 1.20962 1.21605 1.22377 1.23293 1.23474 1.24347 1.24892 1.26161 1.27109 1.27312 1.28034 1.28158 1.28679 1.29027 1.29878 1.30450 1.31408 1.32021 1.32418 1.33346 1.33696 1.34266 1.34419 1.35999 1.36364 1.36593 1.37619 1.38345 1.38558 1.39244 1.39918 1.40254 1.41041 1.41611 1.42360 1.43394 1.43560 1.44381 1.45341 1.45925 1.46813 1.47208 1.47923 1.48735 1.49556 1.49762 1.51803 1.52597 1.53058 1.53430 1.54806 1.55219 1.56010 1.58147 1.59304 1.59997 1.61467 1.61793 1.63473 1.64326 1.64968 1.65592 1.66680 1.67491 1.68478 1.69640 1.70697 1.71821 1.73083 1.73780 1.75090 1.76141 1.77202 1.79997 1.80645 1.81924 1.83266 1.84661 1.84872 1.85836 1.88139 1.89396 1.90685 1.91384 1.92087 1.92768 1.94990 1.96204 1.97344 1.97820 1.99579 2.00291 2.01464 2.02761 2.03435 2.04391 2.05250 2.06191 2.07385 2.09131 2.11128 2.11173 2.12503 2.13055 2.14744 2.15887 2.16208 2.17986 2.18283 2.19678 2.21778 2.22343 2.23214 2.24041 2.26826 2.27022 2.28864 2.29426 2.31287 2.32127 2.34423 2.35782 2.36367 2.38520 2.40625 2.41329 2.42495 2.42651 2.43488 2.46151 2.48385 2.50620 2.51628 2.53430 2.56993 2.57279 2.58480 2.61128 2.63516 2.64451 2.66444 2.67705 2.69981 2.72240 2.74124 2.77518 2.78677 2.79901 2.80579 2.81043 2.81532 2.82376 2.83112 2.83680 2.84326 2.85256 2.86459 2.87806 2.89581 2.89813 2.91162 2.91860 2.92534 2.92998 2.94153 2.94239 2.95623 2.96150 2.97290 2.97851 2.98498 3.00472 3.01362 3.02223 3.03426 3.04501 3.05467 3.06394 3.06725 3.08818 3.10654 3.11421 3.13198 3.14113 3.15701 3.16753 3.17883 3.19744 3.19988 3.20946 3.22482 3.23241 3.24728 3.25971 3.26509 3.26677 3.27041 3.27896 3.28654 3.29022 3.29723 3.30853 3.31905 3.33429 3.34304 3.35710 3.36895 3.37781 3.39759 3.40902 3.41918 3.43989 3.44204 3.45165 3.46654 3.47298 3.48694 3.50020 3.51607 3.52464 3.54498 3.56532 3.57660 3.57746 3.58276 3.59535 3.61631 3.62278 3.63503 3.65564 3.67695 3.67820 3.70471 3.72398 3.73383 3.74499 3.75939 3.77670 3.78049 3.78574 3.79808 3.82068 3.82237 3.84015 3.85222 3.85859 3.86862 3.89424 3.90483 3.91534 3.93819 3.95000 3.96962 3.98844 4.01886 4.05210 4.06361 4.08637 4.10263 4.13405 4.15698 4.16594 4.17040 4.18354 4.20124 4.21961 4.22951 4.24782 4.26572 4.29048 4.30505 4.31072 4.31679 4.33033 4.33389 4.33572 4.34139 4.34944 4.35580 4.37034 4.37352 4.38421 4.39172 4.40947 4.43179 4.45080 4.45502 4.47476 4.48254 4.49359 4.50383 4.50681 4.52312 4.53359 4.53594 4.55605 4.56629 4.59037 4.60137 4.60773 4.61493 4.63487 4.65314 4.66785 4.68301 4.69506 4.71257 4.73663 4.75969 4.77578 4.79284 4.81154 4.83597 4.85845 4.88528 4.93437 4.94399 4.98048 5.00206 5.01432 5.03389 5.07983 5.09580 5.14610 5.17977 5.19257 5.21249 5.23001 5.28978 5.30411 5.34498 5.36020 5.42845 5.45125 5.45941 5.49238 5.50208 5.54835 5.56142 5.59040 5.61927 5.66518 5.68663 5.74438 5.77820 5.79421 5.79716 5.80525 5.82301 5.82908 5.84423 5.86410 5.87560 5.88607 5.90664 5.92084 5.94232 5.95858 6.00278 6.08568 6.19057 6.19827 6.37201 6.43800 6.59650 6.72688 6.79713 6.90665 7.08539 7.10429 7.14993 7.16378 7.19008 7.22318 7.24504 7.26556 7.28084 7.29657 7.30567 7.30638 7.32250 7.33231 7.36936 7.39336 7.40760 7.41644 7.43198 7.44052 7.44605 7.45841 7.55839 7.57433 7.58316 7.62387 7.63143 7.64309 7.66785 7.67468 7.72348 7.78514 7.79563 7.81475 7.85251 7.85777 7.87672 7.93618 7.94505 7.96558 7.97600 8.01384 8.04609 8.08875 8.12820 8.14922 8.21091 8.26357 8.26854 8.28942 8.31238 8.32175 8.43239 8.47689 8.49660 8.65456 8.66969 8.71284 8.91969 9.36847 10.06175 10.46220 10.65547 10.84877 11.19721 11.29368 14.44171 14.45643 14.48340 14.50919 14.53139 14.70817 14.81563 14.86638 15.10209 15.12904 23.95482 24.28949 24.39968 24.40366 24.48038 24.56598 24.91612 24.96558 25.16779 25.34508 25.39095 25.77446 26.19169 27.14973 28.32525 36.06841 50.28752 50.48716 216.08182 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 -0.338371 -0.612770 -0.816792 -0.162149 -0.693040 0.467250 1.059138 -0.301900 -0.522472 -0.362845 0.690555 0.702421 -0.230041 -0.675263 -0.221460 -0.181936 0.154790 0.128665 0.162515 0.156125 0.143820 0.194655 0.166539 0.146979 0.175983 0.185597 0.169864 0.142316 0.135398 0.136431 -0.00000 0.3465 0.2986 -2.1659 2.2137 -97.9137 -101.7308 -102.1344 -8.7680 -4.6644 -4.1189 2.6793 -1.1379 -1.5415 -8.7680 -4.6644 -4.1189 15.7757 -0.7120 -2.1770 -3.5685 -6.5605 -34.0122 -5.3895 -14.4900 -4.6108 0.6629 -3457.1080 -1173.0017 -636.7077 -35.2712 44.6435 -8.6951 -2.6508 -17.9209 1.5893 -786.1030 -693.8645 -320.3765 -32.9994 3.6159 -10.2619 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Single Point clomazone CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1131.3561455 RMSD=4.522e-09 Dipole=-0.1940417,-0.2470606,0.8123002 Quadrupole=2.7215897,-3.9495373,1.2279476,6.9571877,-0.2017781,2.4893613 PG=C01 [X(C12H14Cl1N1O2)] 0 2.5930351866 -2.0718787999 -0.8783249785 0 -0.8459055536 -1.4960689033 -0.5749664186 0 -1.8776577859 1.7359271978 -1.3066061146 0 -0.8476954213 -0.3198435249 -1.3846811772 0 -2.6510495284 -0.1442079261 0.1018156645 0 -2.2149809057 -1.5938258899 -0.1413968215 0 -1.786198124 0.5799081996 -0.93798239 0 -4.1392956738 0.1122524246 -0.1179886441 0 -2.1818922888 0.354353356 1.4833305918 0 0.478103344 0.0563553068 -1.8532887653 0 1.4137063038 0.415364951 -0.7161249867 0 2.3650421538 -0.464245192 -0.1903549617 0 1.2935699925 1.6770250922 -0.1166284427 0 3.1718733592 -0.1065753155 0.8885399033 0 2.0879615302 2.0466792498 0.9629134713 0 3.0297682252 1.1506913772 1.4665852375 0 -2.2146236297 -2.2210115241 0.7500826094 0 -2.8137106074 -2.0621834191 -0.9327417018 0 -4.341754655 1.1842196948 -0.0711061381 0 -4.4652020044 -0.2499518076 -1.0965219182 0 -4.7343433607 -0.387301635 0.6519961787 0 -1.1180975898 0.1526292819 1.6337644866 0 -2.3447747553 1.430237909 1.5739955026 0 -2.7456258735 -0.1523524206 2.2718196633 0 0.3128266518 0.9236583713 -2.4941497708 0 0.8658535913 -0.7581054058 -2.4618003912 0 0.5513174425 2.3634359468 -0.5083352902 0 3.89985985 -0.8126882296 1.2669461277 0 1.9749172352 3.0289999163 1.4062712233 0 3.6576529431 1.4267447202 2.3058981492