Gaussian 16 GINC-HAMILTON09 ALCAMI Optimization Carbaryl CONF1 gas EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 26 26 53 53 396 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C12H11NO2)] C1[X(C12H11NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 190.13389999999993 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2875,.1696,-.7203;-2.4608,-.6926,1.0214;-3.3431,.8802,-.3719;1.023,.179,-.1782;2.2228,-.5429,.0507;-.1586,-.5571,-.4353;2.1996,-1.9546,.0268;1.0547,1.5924,-.1466;3.4129,.1762,.3033;-.16,-1.9219,-.4587;1.0357,-2.6238,-.2217;2.2237,2.2551,.102;3.4167,1.5415,.3285;-2.3838,.0468,.0805;-4.6332,.9999,.2543;3.1181,-2.4992,.2065;.1468,2.1524,-.3204;4.328,-.3763,.4786;-1.0723,-2.4658,-.6587;1.0217,-3.7052,-.2383;2.2351,3.3367,.1256;4.3351,2.0793,.5234;-3.1344,1.4567,-1.1684;-5.4329,.8498,-.4718;-4.7667,1.9782,.7198;-4.7279,.2418,1.0262; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488774/Gau-2801186.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488774/" 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 Carbaryl CONF1 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 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 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 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 -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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 14 14 14 15 23 5 6 8 7 9 10 11 16 12 17 13 18 11 19 20 13 21 22 24 25 26 1.3725 1.3632 1.1991 1.3488 1.4391 1.0052 1.4188 1.4156 1.4141 1.4121 1.4133 1.365 1.3653 1.0828 1.3666 1.0808 1.3656 1.0832 1.4066 1.0809 1.0816 1.4084 1.082 1.0819 1.0906 1.0915 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 23 23 6 8 8 7 9 9 4 10 10 11 16 16 12 17 17 13 18 18 11 19 19 10 20 20 13 21 21 12 22 22 2 3 3 24 25 26 25 26 26 119.4589 122.8933 118.1973 118.8925 118.0705 119.0752 122.8538 119.475 118.8216 121.7028 116.6729 121.6707 121.5905 120.4707 119.0804 120.4488 120.5258 119.6975 119.7767 120.9521 118.7379 120.31 119.6839 120.4792 119.8369 120.7073 120.2571 119.0356 120.5426 119.8489 119.6085 120.0826 120.1699 119.7475 124.6206 108.619 126.7592 110.8682 111.7004 109.2274 108.5222 108.2507 108.1726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 15 15 23 23 14 14 14 23 23 23 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 8 8 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 4 10 2 3 1 2 1 2 24 25 26 24 25 26 7 9 7 9 1 10 1 10 12 17 12 17 11 16 11 16 13 18 13 18 11 19 11 19 10 20 10 20 13 21 13 21 12 22 12 22 7 20 7 20 9 22 9 22 -120.1358 62.7736 -2.1898 178.1868 -179.7836 0.6032 -1.2991 179.0877 -126.4629 112.3646 -7.2587 55.0627 -66.1099 174.2668 -0.5372 179.7324 179.7292 -0.0012 -176.7639 0.3292 2.959 -179.9479 -0.0576 179.9501 -179.7778 0.2299 0.3706 -179.739 -179.9071 -0.0167 0.0028 179.9538 -179.7213 0.2297 177.0052 -2.937 0.0574 -179.8848 0.0233 -179.9407 -179.8656 0.1704 0.114 -179.8801 -179.8936 0.1122 0.0525 179.9829 -179.8978 0.0326 -0.2406 179.7239 179.702 -0.3335 -0.1119 179.9573 179.8822 -0.0485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 411 A 396 A 628 411 933.7741560696 26 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= 396 RedAO= T EigKep= 1.48D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 8.85D-07 NBFU= 393 Berny optimization. local minimum Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00207 0.00584 0.00800 0.01885 0.01896 0.01902 0.02101 0.02116 0.02142 0.02152 0.02228 0.02253 0.02261 0.02274 0.02293 0.02324 0.02332 0.02386 0.02406 0.07393 0.07651 0.08020 0.12884 0.14020 0.15908 0.15947 0.15970 0.15999 0.16000 0.16002 0.16020 0.16212 0.17639 0.18301 0.21744 0.21971 0.22441 0.22584 0.23328 0.24265 0.24539 0.25208 0.25781 0.27510 0.34488 0.34938 0.35499 0.35622 0.35663 0.35767 0.35776 0.35830 0.35883 0.35961 0.37425 0.39936 0.40985 0.41323 0.42092 0.42845 0.43667 0.45930 0.46962 0.47616 0.48789 0.50034 0.51157 0.51804 0.54056 0.56741 0.98047 -1.45492500e-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 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 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 2.62907 2.61133 2.28074 2.56362 2.74709 1.90393 2.70495 2.68451 2.68125 2.68089 2.68314 2.59174 2.59608 2.04949 2.59758 2.04510 2.59649 2.05031 2.66926 2.04311 2.04807 2.67367 2.04883 2.04876 2.06199 2.06947 2.05853 2.09306 2.12363 2.04782 2.09511 2.05764 2.08176 2.14379 2.08298 2.06873 2.13147 2.02785 2.12614 2.12781 2.10389 2.07590 2.10340 2.10323 2.07409 2.10587 2.11184 2.07015 2.10118 2.08643 2.09068 2.10593 2.10759 2.09887 2.07673 2.10261 2.09323 2.08734 2.09819 2.09639 2.08861 2.18196 1.89580 2.20538 1.91016 1.95511 1.89822 1.90484 1.90264 1.89218 -2.24986 0.94720 0.03152 -3.10058 -3.04523 0.10601 -0.09858 3.05266 -2.61980 1.54829 -0.54289 0.72191 -1.39319 2.79882 -0.00767 3.13894 3.13356 -0.00301 -3.08193 0.00414 0.06004 -3.13708 0.00059 -3.14123 -3.14138 -0.00001 0.00341 -3.13604 3.13979 0.00034 0.00264 -3.14081 -3.13378 0.00595 3.08672 -0.07340 0.00377 3.12684 0.00467 -3.13778 -3.13911 0.00163 0.00228 -3.13907 -3.13909 0.00275 0.00018 3.14044 -3.13952 0.00075 -0.00831 3.13413 -3.13121 0.01123 -0.00270 3.14021 3.13865 -0.00162 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00000 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00010 -0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00006 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00051 0.00049 0.00000 0.00003 0.00010 0.00014 -0.00021 -0.00018 -0.00036 -0.00038 -0.00039 -0.00003 -0.00005 -0.00006 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00002 -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 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00010 0.00003 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00008 0.00004 0.00007 0.00003 -0.00002 -0.00001 0.00003 -0.00000 0.00000 -0.00000 -0.00005 0.00001 0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00005 -0.00006 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00036 -0.00036 0.00009 0.00001 -0.00029 -0.00037 0.00056 0.00048 0.00019 0.00022 0.00023 -0.00069 -0.00065 -0.00065 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00005 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00015 0.00014 0.00009 0.00005 -0.00019 -0.00023 0.00035 0.00030 -0.00018 -0.00016 -0.00016 -0.00072 -0.00070 -0.00070 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 2.61128 2.28076 2.56361 2.74709 1.90393 2.70495 2.68450 2.68125 2.68089 2.68314 2.59174 2.59608 2.04949 2.59758 2.04511 2.59650 2.05031 2.66926 2.04312 2.04807 2.67367 2.04883 2.04876 2.06199 2.06947 2.05854 2.09304 2.12364 2.04786 2.09515 2.05763 2.08177 2.14379 2.08298 2.06873 2.13147 2.02786 2.12612 2.12782 2.10389 2.07589 2.10340 2.10323 2.07408 2.10588 2.11184 2.07016 2.10119 2.08643 2.09067 2.10593 2.10758 2.09887 2.07673 2.10261 2.09324 2.08734 2.09819 2.09639 2.08860 2.18196 1.89583 2.20536 1.91015 1.95511 1.89824 1.90482 1.90265 1.89217 -2.24972 0.94733 0.03161 -3.10054 -3.04542 0.10578 -0.09823 3.05296 -2.61998 1.54813 -0.54305 0.72119 -1.39389 2.79811 -0.00767 3.13895 3.13355 -0.00301 -3.08193 0.00415 0.06005 -3.13706 0.00059 -3.14122 -3.14139 -0.00002 0.00340 -3.13605 3.13977 0.00033 0.00265 -3.14081 -3.13377 0.00596 3.08671 -0.07341 0.00375 3.12681 0.00467 -3.13777 -3.13910 0.00164 0.00229 -3.13906 -3.13909 0.00275 0.00018 3.14044 -3.13952 0.00075 -0.00830 3.13414 -3.13119 0.01124 -0.00270 3.14021 3.13865 -0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000570 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.113644e-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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 14 14 14 15 23 5 6 8 7 9 10 11 16 12 17 13 18 11 19 20 13 21 22 24 25 26 1.3912 1.3819 1.2069 1.3566 1.4537 1.0075 1.4314 1.4206 1.4189 1.4187 1.4199 1.3715 1.3738 1.0845 1.3746 1.0822 1.374 1.085 1.4125 1.0812 1.0838 1.4148 1.0842 1.0842 1.0912 1.0951 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 23 23 6 8 8 7 9 9 4 10 10 11 16 16 12 17 17 13 18 18 11 19 19 10 20 20 13 21 21 12 22 22 2 3 3 24 25 26 25 26 26 119.9236 121.6752 117.3317 120.0407 117.894 119.276 122.8299 119.3458 118.5296 122.124 116.1874 121.819 121.9144 120.5441 118.9401 120.5157 120.5063 118.8363 120.6573 120.9998 118.6111 120.389 119.5435 119.7872 120.6607 120.7557 120.2564 118.9878 120.4705 119.9335 119.596 120.2174 120.1143 119.6683 125.0169 108.6215 126.3591 109.4442 112.0195 108.7599 109.139 109.0133 108.4141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 6 6 15 15 23 23 14 14 14 23 23 23 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 8 8 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 4 10 2 3 1 2 1 2 24 25 26 24 25 26 7 9 7 9 1 10 1 10 12 17 12 17 11 16 11 16 13 18 13 18 11 19 11 19 10 20 10 20 13 21 13 21 12 22 12 22 7 20 7 20 9 22 9 -128.9077 54.2703 1.806 -177.6503 -174.479 6.0739 -5.6482 174.9048 -150.1036 88.7103 -31.1056 41.3623 -79.8238 160.3604 -0.4397 179.8482 179.5396 -0.1725 -176.5817 0.237 3.4398 -179.7415 0.0338 -179.979 -179.988 -0.0007 0.1951 -179.6819 179.8965 0.0195 0.1514 -179.9554 -179.5523 0.3409 176.8561 -4.2054 0.216 179.1545 0.2675 -179.7814 -179.8575 0.0936 0.1307 -179.8553 -179.8563 0.1577 0.0101 179.9342 -179.8812 0.0428 -0.476 179.5723 -179.405 0.6432 -0.1546 179.921 179.8314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0206349644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 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2.459348 2.493332 3.751940 0.000000 4.837176 6.143265 6.942489 2.450770 1.419855 3.736405 2.484115 2.803404 0.000000 2.414241 2.967308 4.235968 2.441106 2.817098 1.371490 2.422212 3.748201 4.236664 0.000000 3.695539 4.187431 5.623741 2.819067 2.425038 2.405538 1.373784 4.237633 3.733455 1.412510 0.000000 4.179336 5.801631 5.899981 2.425435 2.817352 3.740119 4.235777 1.374582 2.417941 4.866483 5.059547 0.000000 5.031686 6.514195 6.966401 2.812305 2.431755 4.232150 3.737104 2.421504 1.374006 5.066408 4.856764 1.414845 0.000000 1.381856 1.206916 1.356607 3.508224 4.733984 2.400654 5.055636 3.894899 5.914487 3.003826 4.359269 5.243638 6.124766 0.000000 3.609739 2.850207 1.453700 5.828085 7.130613 4.831995 7.507454 5.870149 8.218987 5.384410 6.757187 7.137022 8.225577 2.454534 0.000000 5.265201 5.997486 7.372097 3.438301 2.162846 3.875884 1.084545 4.618758 2.710353 3.408852 2.139303 4.866089 4.078496 6.119848 8.566738 0.000000 2.461280 4.228140 3.839609 2.159987 3.434950 2.722093 4.616471 1.082223 3.885620 4.088421 4.866303 2.139568 3.407974 3.420669 5.085264 5.560133 0.000000 5.797932 6.975006 7.931673 3.429999 2.160682 4.600584 2.705279 3.888379 1.084977 4.864258 4.072534 3.406171 2.138534 6.844837 9.195677 2.477980 4.970592 0.000000 2.654462 2.662391 3.984796 3.416226 3.898220 2.126776 3.400598 4.618112 5.317744 1.081169 2.172941 5.825176 6.120526 2.841204 4.977398 4.301712 4.775654 5.930153 0.000000 4.566620 4.740553 6.324308 3.902727 3.410406 3.378999 2.135958 5.321366 4.616511 2.157216 1.083794 6.120032 5.825758 5.066141 7.358751 2.470581 5.931650 4.774845 2.489174 0.000000 4.824510 6.455267 6.277888 3.409104 3.901478 4.622964 5.319948 2.133604 3.393567 5.834362 6.119666 1.084193 2.166207 5.814337 7.442133 5.932516 2.467433 4.294171 6.742878 7.187208 0.000000 6.088695 7.556190 7.970391 3.896396 3.414957 5.316307 4.616244 3.396736 2.134964 6.125772 5.823271 2.166954 1.084157 7.170210 9.207569 4.775815 4.296111 2.466812 7.187591 6.743172 2.486941 0.000000 2.300608 3.146993 1.007519 4.495690 5.891171 3.691758 6.479136 4.355813 6.881973 4.572186 5.934113 5.614903 6.772563 2.027460 2.143542 7.562963 3.492497 7.909297 4.451509 6.711548 5.889741 7.738985 0.000000 4.290267 3.809097 2.088046 6.603367 7.935044 5.585934 8.311215 6.596707 9.026061 6.119792 7.522501 7.860735 8.998094 3.293724 1.091159 9.380499 5.747870 10.017945 5.642957 8.096188 8.110494 9.974016 2.420907 0.000000 4.100604 3.292375 2.122792 6.094029 7.408134 5.283385 7.910201 5.953038 8.379501 5.971862 7.290104 7.115861 8.258885 2.991645 1.095114 8.957349 5.118388 9.374367 5.695395 7.955629 7.308086 9.181544 2.662531 1.781419 0.000000 3.913410 2.528659 2.078084 6.073451 7.261541 4.947913 7.449862 6.333701 8.438097 5.242208 6.568532 7.631450 8.599586 2.586466 1.089329 8.470629 5.681976 9.350322 4.685177 7.038295 8.048196 9.612169 2.974546 1.775317 1.771883 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2715,-.1925,-.6296;2.5141,.8256,1.0134;3.4127,-.7442,-.389;-1.0674,-.2304,-.154;-2.2925,.4791,.0574;.1153,.5307,-.3545;-2.2813,1.8977,.0686;-1.0785,-1.6492,-.1551;-3.4833,-.2682,.2559;.1054,1.9021,-.3445;-1.1096,2.5882,-.125;-2.2514,-2.3379,.0436;-3.466,-1.6421,.2496;2.421,.0413,.1008;4.7176,-.8123,.2481;-3.2124,2.4285,.2345;-.1482,-2.1784,-.3152;-4.4128,.2682,.4155;1.0283,2.4469,-.4872;-1.1059,3.6719,-.112;-2.2489,-3.4221,.0433;-4.3837,-2.1984,.4037;3.1657,-1.4087,-1.1048;5.479,-1.0221,-.5049;4.7564,-1.5852,1.023;4.9321,.1502,.7111; 1.2036666 0.3812268 0.3015809 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 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= 396 RedAO= T EigKep= 1.53D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.50D-07 NBFU= 393 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 3.78422728e-01 -6.48851304e-01 -6.59911660e-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 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 0.000430617 0.007869504 -0.010167150 -0.001892935 -0.008918347 0.012475838 -0.002829300 0.004238563 -0.003790376 -0.003509165 0.002851654 -0.001068698 0.004351132 -0.002837812 0.001035636 0.007326084 -0.002967828 0.001550355 0.004907432 -0.001862275 0.000823006 -0.005116301 0.001997694 -0.000799394 0.004088978 -0.003343268 0.000718412 -0.003196872 -0.004958119 -0.001881847 -0.001940365 -0.005175645 -0.000148945 0.001980167 0.005299086 0.000519936 0.003825542 0.004280449 0.000869334 -0.003328802 0.002653779 -0.002787899 -0.007561430 0.000806844 0.003320553 0.001217525 -0.000398766 0.000283379 -0.001885091 -0.000895038 -0.000438581 0.000970545 -0.000935590 0.000169757 -0.001674301 0.001206733 0.000365716 -0.000126084 -0.001655315 -0.000075241 0.000105631 0.001671822 0.000060286 0.001338183 0.000899038 0.000289667 0.002493606 0.000263796 -0.001783732 -0.001379944 -0.000333861 -0.001709847 0.000196301 0.002024443 0.000949621 0.001208847 -0.001781544 0.001220212 0.012475838 0.003439126 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -669.332809621575 -669.332812778285 -0.000003156710 -669.332812799670 -0.000000021385 -669.332812811871 -0.000000012201 -669.332812815531 -0.000000003660 -669.332812815734 -0.000000000203 -669.332812815792 -0.000000000058 -669.332812815805 -0.000000000013 -669.332812816 8 6.665564738515e+02 -3.413246420328e+03 1.150786847294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415231904 LenY= 1415062542 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) PT51595.700S 2024-09-17T04:21:05.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.108629 -0.292408 -0.349000 0.618727 0.535699 -0.261714 -0.281360 -0.117548 0.079153 0.112480 -0.343826 -0.552826 -0.360715 -0.016579 -0.244341 0.114725 0.123076 0.117667 0.128620 0.127372 0.121907 0.123938 0.267397 0.136955 0.145207 0.176022 -0.00000 -19.17709 -19.10452 -14.35281 -10.32910 -10.24216 -10.21451 -10.19158 -10.19100 -10.18144 -10.18108 -10.18073 -10.18024 -10.17996 -10.17894 -10.17814 -1.12099 -1.03464 -0.94413 -0.88192 -0.83038 -0.78471 -0.75150 -0.74190 -0.71493 -0.64794 -0.62748 -0.62305 -0.59453 -0.56345 -0.52920 -0.51078 -0.49866 -0.49386 -0.48214 -0.45927 -0.45506 -0.43986 -0.43468 -0.43059 -0.41852 -0.41043 -0.40803 -0.39359 -0.38263 -0.35811 -0.34700 -0.33773 -0.32470 -0.29540 -0.28564 -0.27390 -0.25370 -0.22151 -0.05180 -0.02414 -0.00732 0.00702 0.01038 0.01348 0.02080 0.02818 0.03449 0.03467 0.04128 0.04705 0.05259 0.05715 0.06327 0.06749 0.07167 0.07363 0.07926 0.09209 0.09394 0.09668 0.10146 0.10875 0.10933 0.11707 0.12349 0.12926 0.13893 0.14256 0.14589 0.14824 0.15465 0.15939 0.16401 0.16690 0.16910 0.17412 0.17888 0.18172 0.18415 0.19392 0.19553 0.20197 0.20405 0.20702 0.21191 0.21415 0.21624 0.21951 0.22321 0.22857 0.23010 0.23595 0.23777 0.24434 0.24685 0.24941 0.25394 0.26531 0.26721 0.27720 0.27863 0.28469 0.28868 0.29437 0.29903 0.30277 0.30632 0.30842 0.31853 0.31968 0.32892 0.33019 0.33749 0.34383 0.34852 0.35857 0.36563 0.37380 0.38236 0.40208 0.41679 0.42094 0.43286 0.45985 0.46609 0.46760 0.47659 0.49487 0.50142 0.51167 0.52957 0.54180 0.54403 0.55398 0.55537 0.56481 0.56497 0.58393 0.58472 0.59306 0.59832 0.60736 0.61309 0.62331 0.62827 0.64024 0.64482 0.65548 0.66382 0.66575 0.67108 0.67204 0.69378 0.69845 0.69913 0.71106 0.71360 0.72359 0.73438 0.74025 0.74941 0.75518 0.76876 0.77216 0.79407 0.80329 0.82073 0.83036 0.83455 0.85532 0.85754 0.86771 0.87847 0.88951 0.90190 0.90369 0.91905 0.92934 0.93654 0.94857 0.97816 0.98601 0.99088 1.01350 1.02978 1.03836 1.04804 1.05208 1.07317 1.09168 1.09735 1.10527 1.11124 1.11931 1.12866 1.13973 1.15244 1.16067 1.17520 1.20138 1.21254 1.23889 1.26839 1.28704 1.31507 1.32434 1.32979 1.37713 1.39198 1.43144 1.44008 1.44592 1.47542 1.48783 1.49776 1.49834 1.50619 1.52154 1.52536 1.53151 1.54511 1.55232 1.56613 1.57920 1.58296 1.61193 1.62966 1.63142 1.64823 1.65860 1.66372 1.68278 1.70618 1.71603 1.73963 1.74155 1.74943 1.75674 1.76633 1.77990 1.78655 1.79632 1.83964 1.85616 1.87553 1.88223 1.88907 1.89655 1.90719 1.91734 1.92004 1.92590 1.95683 1.95870 1.96867 1.97671 2.00004 2.01562 2.01977 2.04274 2.06142 2.07622 2.09737 2.10850 2.13028 2.14813 2.18742 2.19061 2.20157 2.23865 2.27212 2.32738 2.34062 2.36122 2.39090 2.39761 2.40942 2.42209 2.43110 2.44484 2.46013 2.48975 2.52681 2.53646 2.54107 2.56392 2.62394 2.64200 2.65089 2.68586 2.69498 2.69680 2.70081 2.71258 2.71515 2.72935 2.73477 2.74413 2.75102 2.75478 2.76788 2.78295 2.79208 2.81263 2.81603 2.82895 2.83710 2.85187 2.87107 2.89162 2.89781 2.91081 2.91754 2.93479 2.94186 2.94851 3.02462 3.06386 3.07914 3.08966 3.10983 3.11986 3.19408 3.22340 3.26024 3.33440 3.34507 3.37149 3.37477 3.39633 3.40256 3.42732 3.48324 3.51824 3.54015 3.57201 3.60456 3.62743 3.64889 3.70836 3.74178 3.78839 3.81438 3.86810 3.93652 4.03092 4.03868 4.05359 4.08271 4.12779 4.18585 4.24639 4.37715 4.80045 4.82451 4.84278 4.90152 5.08348 5.10096 5.22682 5.43123 5.75600 5.90891 23.53576 23.80336 23.84457 23.89591 23.91395 23.94727 23.97761 24.00820 24.11146 24.12564 24.18797 24.19423 35.58973 49.94825 50.02938 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 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 -0.128564 -0.300559 -0.352159 0.589362 0.496648 -0.168294 -0.253054 -0.090702 0.088362 0.005339 -0.396907 -0.528535 -0.355552 0.026419 -0.243245 0.116524 0.125933 0.119167 0.137243 0.129452 0.123713 0.125499 0.269796 0.135986 0.154549 0.173577 -0.00000 3.68745099e-01 -7.27231650e-01 -5.87380864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9373 -1.8484 -1.4930 2.5542 -69.8950 -78.7765 -94.2506 -7.6558 -6.5104 -1.0006 11.0790 2.1975 -13.2765 -7.6558 -6.5104 -1.0006 64.8690 0.2095 -3.1308 3.8525 -27.8260 -4.1093 17.2353 -5.5819 -4.1003 -1.4617 -3070.2494 -1064.7698 -194.1153 -98.0260 -59.8225 -1.8538 4.5616 -4.9031 7.2853 -727.0430 -657.7423 -245.9193 1.4509 -20.6119 -20.3027 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -669.3328128 6.668E-9 3.15E-6 7.8596962,1.938143,-9.7978392,-5.9241055,4.8984059,0.707218 C01 [X(C12H11N1O2)] -0.3450499 0.7436943 -0.581132 -0.000004745 0.000002705 0.000005422 -0.000000747 -0.000006181 0.000007723 0.000001375 0.000008910 0.000010313 -0.000001238 0.000001068 -0.000000639 0.000000709 -0.000000595 0.000000193 0.000002305 -0.000001804 -0.000000872 0.000002068 0.000000660 0.000000343 -0.000000436 -0.000000887 -0.000000006 0.000000467 0.000000718 0.000000248 -0.000001594 -0.000001258 0.000000562 -0.000000089 0.000000114 -0.000000249 -0.000000669 0.000000936 0.000000131 0.000001453 -0.000000138 0.000000567 0.000005267 0.000002315 -0.000014956 0.000002601 -0.000002996 -0.000005629 -0.000000152 -0.000000319 -0.000000093 -0.000000047 0.000000314 0.000000152 -0.000000270 -0.000000475 0.000000175 0.000000349 -0.000000116 -0.000000754 0.000000213 -0.000000217 -0.000000095 -0.000000330 0.000000265 0.000000275 -0.000000306 0.000000395 0.000000317 -0.000003676 -0.000005469 -0.000005243 -0.000000140 0.000001171 -0.000000719 -0.000002880 0.000000530 0.000003492 0.000000512 0.000000354 -0.000000658 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2803,.2385,-.6482;-2.5603,-.7633,.976;-3.4069,.8464,-.4134;1.0559,.2064,-.159;2.2597,-.539,.0512;-.1461,-.5194,-.3748;2.2094,-1.9568,.0462;1.1061,1.6242,-.1439;3.4694,.1728,.265;-.1741,-1.8906,-.3804;1.0202,-2.6125,-.1619;2.2964,2.278,.0693;3.49,1.5466,.2741;-2.4402,.0283,.073;-4.7132,.9433,.217;3.1245,-2.515,.2113;.1917,2.1807,-.3032;4.3828,-.3909,.4237;-1.1108,-2.4081,-.5345;.9865,-3.6957,-.1613;2.3237,3.3618,.0813;4.4218,2.0756,.4398;-3.1373,1.5118,-1.1202;-5.464,1.1825,-.5378;-4.7353,1.7083,1.0004;-4.9569,-.0179,.6678; Gaussian 16 GINC-HAMILTON09 ALCAMI Optimization Carbaryl CONF1 gas EM64L-G16RevC.01 72 C1[X(C12H11NO2)] 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2803,.2385,-.6482;-2.5603,-.7633,.976;-3.4069,.8464,-.4134;1.0559,.2064,-.159;2.2597,-.539,.0512;-.1461,-.5194,-.3748;2.2094,-1.9568,.0462;1.1061,1.6242,-.1439;3.4694,.1728,.265;-.1741,-1.8906,-.3804;1.0202,-2.6125,-.1619;2.2964,2.278,.0693;3.49,1.5466,.2741;-2.4402,.0283,.073;-4.7132,.9433,.217;3.1245,-2.515,.2113;.1917,2.1807,-.3032;4.3828,-.3909,.4237;-1.1108,-2.4081,-.5345;.9865,-3.6957,-.1613;2.3237,3.3618,.0813;4.4218,2.0756,.4398;-3.1373,1.5118,-1.1202;-5.464,1.1825,-.5378;-4.7353,1.7083,1.0004;-4.9569,-.0179,.6678; Optimization Carbaryl CONF1 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 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 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 14 14 14 15 23 5 6 8 7 9 10 11 16 12 17 13 18 11 19 20 13 21 22 24 25 26 1.3912 1.3819 1.2069 1.3566 1.4537 1.0075 1.4314 1.4206 1.4189 1.4187 1.4199 1.3715 1.3738 1.0845 1.3746 1.0822 1.374 1.085 1.4125 1.0812 1.0838 1.4148 1.0842 1.0842 1.0912 1.0951 1.0893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 23 23 6 8 8 7 9 9 4 10 10 11 16 16 12 17 17 13 18 18 11 19 19 10 20 20 13 21 21 12 22 22 2 3 3 24 25 26 25 26 26 119.9236 121.6752 117.3317 120.0407 117.894 119.276 122.8299 119.3458 118.5296 122.124 116.1874 121.819 121.9144 120.5441 118.9401 120.5157 120.5063 118.8363 120.6573 120.9998 118.6111 120.389 119.5435 119.7872 120.6607 120.7557 120.2564 118.9878 120.4705 119.9335 119.596 120.2174 120.1143 119.6683 125.0169 108.6215 126.3591 109.4442 112.0195 108.7599 109.139 109.0133 108.4141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 6 6 15 15 23 23 14 14 14 23 23 23 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 8 8 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 4 10 2 3 1 2 1 2 24 25 26 24 25 26 7 9 7 9 1 10 1 10 12 17 12 17 11 16 11 16 13 18 13 18 11 19 11 19 10 20 10 20 13 21 13 21 12 22 12 22 7 20 7 20 9 22 9 22 -128.9077 54.2703 1.806 -177.6503 -174.479 6.0739 -5.6482 174.9048 -150.1036 88.7103 -31.1056 41.3623 -79.8238 160.3604 -0.4397 179.8482 179.5396 -0.1725 -176.5817 0.237 3.4398 -179.7415 0.0338 -179.979 -179.988 -0.0007 0.1951 -179.6819 179.8965 0.0195 0.1514 -179.9554 -179.5523 0.3409 176.8561 -4.2054 0.216 179.1545 0.2675 -179.7814 -179.8575 0.0936 0.1307 -179.8553 -179.8563 0.1577 0.0101 179.9342 -179.8812 0.0428 -0.476 179.5723 -179.405 0.6432 -0.1546 179.921 179.8314 -0.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00225 0.00275 0.00766 0.01386 0.01441 0.01636 0.01711 0.01760 0.01872 0.02048 0.02174 0.02226 0.02290 0.02395 0.02435 0.02576 0.02704 0.02771 0.02896 0.06098 0.06185 0.08043 0.11052 0.11234 0.11593 0.11649 0.11975 0.12212 0.12271 0.12487 0.13019 0.17074 0.17321 0.18116 0.18615 0.18928 0.19052 0.19546 0.19735 0.20038 0.20873 0.22845 0.23584 0.27377 0.27934 0.31192 0.32474 0.33821 0.34072 0.34576 0.35318 0.35494 0.35551 0.35650 0.35716 0.36125 0.36565 0.37395 0.37777 0.39344 0.39649 0.42769 0.43831 0.45845 0.47435 0.48275 0.49235 0.50277 0.50673 0.51600 0.85297 Angle between quadratic step and forces= 72.79 degrees. 1 2 0.00059949 0.00000051 0.00000045 0.00000005 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 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 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 2.62907 2.61133 2.28074 2.56362 2.74709 1.90393 2.70495 2.68451 2.68125 2.68089 2.68314 2.59174 2.59608 2.04949 2.59758 2.04510 2.59649 2.05031 2.66926 2.04311 2.04807 2.67367 2.04883 2.04876 2.06199 2.06947 2.05853 2.09306 2.12363 2.04782 2.09511 2.05764 2.08176 2.14379 2.08298 2.06873 2.13147 2.02785 2.12614 2.12781 2.10389 2.07590 2.10340 2.10323 2.07409 2.10587 2.11184 2.07015 2.10118 2.08643 2.09068 2.10593 2.10759 2.09887 2.07673 2.10261 2.09323 2.08734 2.09819 2.09639 2.08861 2.18196 1.89580 2.20538 1.91016 1.95511 1.89822 1.90484 1.90264 1.89218 -2.24986 0.94720 0.03152 -3.10058 -3.04523 0.10601 -0.09858 3.05266 -2.61980 1.54829 -0.54289 0.72191 -1.39319 2.79882 -0.00767 3.13894 3.13356 -0.00301 -3.08193 0.00414 0.06004 -3.13708 0.00059 -3.14123 -3.14138 -0.00001 0.00341 -3.13604 3.13979 0.00034 0.00264 -3.14081 -3.13378 0.00595 3.08672 -0.07340 0.00377 3.12684 0.00467 -3.13778 -3.13911 0.00163 0.00228 -3.13907 -3.13909 0.00275 0.00018 3.14044 -3.13952 0.00075 -0.00831 3.13413 -3.13121 0.01123 -0.00270 3.14021 3.13865 -0.00162 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-0.00000 0.00000 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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 2.62908 2.61131 2.28076 2.56358 2.74708 1.90392 2.70496 2.68451 2.68125 2.68089 2.68314 2.59174 2.59608 2.04949 2.59759 2.04510 2.59649 2.05031 2.66926 2.04311 2.04807 2.67367 2.04883 2.04876 2.06198 2.06947 2.05855 2.09310 2.12364 2.04795 2.09522 2.05764 2.08176 2.14379 2.08298 2.06873 2.13147 2.02783 2.12617 2.12781 2.10389 2.07590 2.10339 2.10323 2.07409 2.10587 2.11185 2.07015 2.10119 2.08642 2.09069 2.10592 2.10759 2.09887 2.07672 2.10261 2.09323 2.08734 2.09819 2.09639 2.08860 2.18198 1.89584 2.20533 1.91009 1.95514 1.89831 1.90481 1.90265 1.89215 -2.25015 0.94691 0.03164 -3.10055 -3.04585 0.10530 -0.09774 3.05341 -2.62100 1.54715 -0.54407 0.71921 -1.39582 2.79615 -0.00767 3.13895 3.13356 -0.00301 -3.08193 0.00413 0.06004 -3.13708 0.00059 -3.14122 -3.14139 -0.00001 0.00341 -3.13604 3.13979 0.00034 0.00264 -3.14082 -3.13378 0.00595 3.08672 -0.07339 0.00377 3.12685 0.00467 -3.13778 -3.13911 0.00164 0.00228 -3.13907 -3.13909 0.00275 0.00018 3.14044 -3.13952 0.00075 -0.00831 3.13413 -3.13122 0.01122 -0.00270 3.14022 3.13865 -0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.003547 0.000599 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.268453e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 411 A 396 A 396 628 411 53 53 926.5909091098 26 26 26 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 -0.0206227428 0.000000 2.297864 0.000000 2.224210 2.288749 0.000000 2.387047 3.912177 4.515600 0.000000 3.691203 4.913005 5.851936 1.431399 0.000000 1.391244 2.777151 3.535485 1.420581 2.443272 0.000000 4.180821 5.003878 6.293769 2.460062 1.418667 2.791340 0.000000 2.805296 4.516344 4.587518 1.418854 2.459348 2.493332 3.751940 0.000000 4.837176 6.143265 6.942489 2.450770 1.419855 3.736405 2.484115 2.803404 0.000000 2.414241 2.967308 4.235968 2.441106 2.817098 1.371490 2.422212 3.748201 4.236664 0.000000 3.695539 4.187431 5.623741 2.819067 2.425038 2.405538 1.373784 4.237633 3.733455 1.412510 0.000000 4.179336 5.801631 5.899981 2.425435 2.817352 3.740119 4.235777 1.374582 2.417941 4.866483 5.059547 0.000000 5.031686 6.514195 6.966401 2.812305 2.431755 4.232150 3.737104 2.421504 1.374006 5.066408 4.856764 1.414845 0.000000 1.381856 1.206916 1.356607 3.508224 4.733984 2.400654 5.055636 3.894899 5.914487 3.003826 4.359269 5.243638 6.124766 0.000000 3.609739 2.850207 1.453700 5.828085 7.130613 4.831995 7.507454 5.870149 8.218987 5.384410 6.757187 7.137022 8.225577 2.454534 0.000000 5.265201 5.997486 7.372097 3.438301 2.162846 3.875884 1.084545 4.618758 2.710353 3.408852 2.139303 4.866089 4.078496 6.119848 8.566738 0.000000 2.461280 4.228140 3.839609 2.159987 3.434950 2.722093 4.616471 1.082223 3.885620 4.088421 4.866303 2.139568 3.407974 3.420669 5.085264 5.560133 0.000000 5.797932 6.975006 7.931673 3.429999 2.160682 4.600584 2.705279 3.888379 1.084977 4.864258 4.072534 3.406171 2.138534 6.844837 9.195677 2.477980 4.970592 0.000000 2.654462 2.662391 3.984796 3.416226 3.898220 2.126776 3.400598 4.618112 5.317744 1.081169 2.172941 5.825176 6.120526 2.841204 4.977398 4.301712 4.775654 5.930153 0.000000 4.566620 4.740553 6.324308 3.902727 3.410406 3.378999 2.135958 5.321366 4.616511 2.157216 1.083794 6.120032 5.825758 5.066141 7.358751 2.470581 5.931650 4.774845 2.489174 0.000000 4.824510 6.455267 6.277888 3.409104 3.901478 4.622964 5.319948 2.133604 3.393567 5.834362 6.119666 1.084193 2.166207 5.814337 7.442133 5.932516 2.467433 4.294171 6.742878 7.187208 0.000000 6.088695 7.556190 7.970391 3.896396 3.414957 5.316307 4.616244 3.396736 2.134964 6.125772 5.823271 2.166954 1.084157 7.170210 9.207569 4.775815 4.296111 2.466812 7.187591 6.743172 2.486941 0.000000 2.300608 3.146993 1.007519 4.495690 5.891171 3.691758 6.479136 4.355813 6.881973 4.572186 5.934113 5.614903 6.772563 2.027460 2.143542 7.562963 3.492497 7.909297 4.451509 6.711548 5.889741 7.738985 0.000000 4.290267 3.809097 2.088046 6.603367 7.935044 5.585934 8.311215 6.596707 9.026061 6.119792 7.522501 7.860735 8.998094 3.293724 1.091159 9.380499 5.747870 10.017945 5.642957 8.096188 8.110494 9.974016 2.420907 0.000000 4.100604 3.292375 2.122792 6.094029 7.408134 5.283385 7.910201 5.953038 8.379501 5.971862 7.290104 7.115861 8.258885 2.991645 1.095114 8.957349 5.118388 9.374367 5.695395 7.955629 7.308086 9.181544 2.662531 1.781419 0.000000 3.913410 2.528659 2.078084 6.073451 7.261541 4.947913 7.449862 6.333701 8.438097 5.242208 6.568532 7.631450 8.599586 2.586466 1.089329 8.470629 5.681976 9.350322 4.685177 7.038295 8.048196 9.612169 2.974546 1.775317 1.771883 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2715,-.1925,-.6296;2.5141,.8256,1.0134;3.4127,-.7442,-.389;-1.0674,-.2304,-.154;-2.2925,.4791,.0574;.1153,.5307,-.3545;-2.2813,1.8977,.0686;-1.0785,-1.6492,-.1551;-3.4833,-.2682,.2559;.1054,1.9021,-.3445;-1.1096,2.5882,-.125;-2.2514,-2.3379,.0436;-3.466,-1.6421,.2496;2.421,.0413,.1008;4.7176,-.8123,.2481;-3.2124,2.4285,.2345;-.1482,-2.1784,-.3152;-4.4128,.2682,.4155;1.0283,2.4469,-.4872;-1.1059,3.6719,-.112;-2.2489,-3.4221,.0433;-4.3837,-2.1984,.4037;3.1657,-1.4087,-1.1048;5.479,-1.0221,-.5049;4.7564,-1.5852,1.023;4.9321,.1502,.7111; 1.2036666 0.3812268 0.3015809 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= 396 RedAO= T EigKep= 1.53D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.50D-07 NBFU= 393 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.332812815778 -669.332812815742 0.000000000036 -669.332812816 2 6.665564746535e+02 -3.413246424150e+03 1.150786850313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415231904 LenY= 1415062542 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 8029 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= 840000000 NMat= 78 IRICut= 195 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= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.72% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.22D-14 1.23D-09 XBig12= 2.73D+02 8.78D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.22D-14 1.23D-09 XBig12= 6.85D+01 1.83D+00. 78 vectors produced by pass 2 Test12= 2.22D-14 1.23D-09 XBig12= 6.28D-01 1.44D-01. 78 vectors produced by pass 3 Test12= 2.22D-14 1.23D-09 XBig12= 3.02D-03 4.13D-03. 78 vectors produced by pass 4 Test12= 2.22D-14 1.23D-09 XBig12= 8.14D-06 2.22D-04. 73 vectors produced by pass 5 Test12= 2.22D-14 1.23D-09 XBig12= 1.16D-08 8.58D-06. 28 vectors produced by pass 6 Test12= 2.22D-14 1.23D-09 XBig12= 1.44D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 2.22D-14 1.23D-09 XBig12= 2.05D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 494 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.771 7.811 182.629 -9.005 1.098 92.343 287.305 18.834 314.967 -21.156 7.471 148.793 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16544.900S 2024-09-17T05:30:19.000 -19.17709 -19.10452 -14.35281 -10.32910 -10.24216 -10.21451 -10.19158 -10.19100 -10.18144 -10.18108 -10.18073 -10.18024 -10.17996 -10.17894 -10.17814 -1.12099 -1.03464 -0.94413 -0.88192 -0.83038 -0.78471 -0.75150 -0.74190 -0.71493 -0.64794 -0.62748 -0.62305 -0.59453 -0.56345 -0.52920 -0.51078 -0.49866 -0.49386 -0.48214 -0.45927 -0.45506 -0.43986 -0.43468 -0.43059 -0.41852 -0.41043 -0.40803 -0.39359 -0.38263 -0.35811 -0.34700 -0.33773 -0.32470 -0.29540 -0.28564 -0.27390 -0.25370 -0.22151 -0.05180 -0.02414 -0.00732 0.00702 0.01038 0.01348 0.02080 0.02818 0.03449 0.03467 0.04128 0.04705 0.05259 0.05715 0.06327 0.06749 0.07167 0.07363 0.07926 0.09209 0.09394 0.09668 0.10146 0.10875 0.10933 0.11707 0.12349 0.12926 0.13893 0.14256 0.14589 0.14824 0.15465 0.15939 0.16401 0.16690 0.16910 0.17412 0.17888 0.18172 0.18415 0.19392 0.19553 0.20197 0.20405 0.20702 0.21191 0.21415 0.21624 0.21951 0.22321 0.22857 0.23010 0.23595 0.23777 0.24434 0.24685 0.24941 0.25394 0.26531 0.26721 0.27720 0.27863 0.28469 0.28868 0.29437 0.29903 0.30277 0.30632 0.30842 0.31853 0.31968 0.32892 0.33019 0.33749 0.34383 0.34852 0.35857 0.36563 0.37380 0.38236 0.40208 0.41679 0.42094 0.43286 0.45985 0.46609 0.46760 0.47659 0.49487 0.50142 0.51167 0.52957 0.54180 0.54403 0.55398 0.55537 0.56481 0.56497 0.58393 0.58472 0.59306 0.59832 0.60736 0.61309 0.62331 0.62827 0.64024 0.64482 0.65548 0.66382 0.66575 0.67108 0.67204 0.69378 0.69845 0.69913 0.71106 0.71360 0.72359 0.73438 0.74025 0.74941 0.75518 0.76876 0.77216 0.79407 0.80329 0.82073 0.83036 0.83455 0.85532 0.85754 0.86771 0.87847 0.88951 0.90190 0.90369 0.91905 0.92934 0.93654 0.94857 0.97816 0.98601 0.99088 1.01350 1.02978 1.03836 1.04804 1.05208 1.07317 1.09168 1.09735 1.10527 1.11124 1.11931 1.12866 1.13973 1.15244 1.16067 1.17520 1.20138 1.21254 1.23889 1.26839 1.28704 1.31507 1.32434 1.32979 1.37713 1.39198 1.43144 1.44008 1.44592 1.47542 1.48783 1.49776 1.49834 1.50619 1.52154 1.52536 1.53151 1.54511 1.55232 1.56613 1.57920 1.58296 1.61193 1.62966 1.63142 1.64823 1.65860 1.66372 1.68278 1.70618 1.71603 1.73963 1.74155 1.74943 1.75674 1.76633 1.77990 1.78655 1.79632 1.83964 1.85616 1.87553 1.88223 1.88907 1.89655 1.90719 1.91734 1.92004 1.92590 1.95683 1.95870 1.96867 1.97671 2.00004 2.01562 2.01977 2.04274 2.06142 2.07622 2.09737 2.10850 2.13028 2.14813 2.18742 2.19061 2.20157 2.23865 2.27212 2.32738 2.34062 2.36122 2.39090 2.39761 2.40942 2.42209 2.43110 2.44484 2.46013 2.48975 2.52681 2.53646 2.54107 2.56392 2.62394 2.64200 2.65089 2.68586 2.69498 2.69680 2.70081 2.71258 2.71515 2.72935 2.73477 2.74413 2.75102 2.75478 2.76788 2.78295 2.79208 2.81263 2.81603 2.82895 2.83710 2.85187 2.87107 2.89162 2.89781 2.91081 2.91754 2.93479 2.94186 2.94851 3.02462 3.06386 3.07914 3.08966 3.10983 3.11986 3.19408 3.22340 3.26024 3.33440 3.34507 3.37149 3.37477 3.39633 3.40256 3.42732 3.48324 3.51824 3.54015 3.57201 3.60456 3.62743 3.64889 3.70836 3.74178 3.78839 3.81438 3.86810 3.93652 4.03092 4.03868 4.05359 4.08271 4.12779 4.18585 4.24639 4.37715 4.80045 4.82451 4.84278 4.90152 5.08348 5.10096 5.22682 5.43123 5.75600 5.90891 23.53576 23.80336 23.84457 23.89591 23.91395 23.94727 23.97761 24.00820 24.11146 24.12564 24.18797 24.19423 35.58973 49.94825 50.02938 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 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 -0.128564 -0.300559 -0.352159 0.589362 0.496648 -0.168294 -0.253054 -0.090702 0.088362 0.005340 -0.396907 -0.528535 -0.355552 0.026419 -0.243245 0.116524 0.125933 0.119167 0.137243 0.129452 0.123713 0.125499 0.269796 0.135986 0.154549 0.173577 -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 O O N C C C C C C C C C C C C -0.128564 -0.300559 -0.082363 0.589362 0.496648 -0.168294 -0.136530 0.035231 0.207529 0.142583 -0.267455 -0.404822 -0.230052 0.026419 0.220867 -0.00000 3.68745198e-01 -7.27230834e-01 -5.87380666e-01 2.00771293e+02 7.81076890e+00 1.82628572e+02 -9.00464352e+00 1.09812615e+00 9.23428665e+01 -1.8225 -0.0004 -0.0003 0.0007 2.6927 5.5097 27.2767 41.1192 60.6333 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2765 41.1189 60.6332 84.7272 128.6519 157.0035 175.0146 255.3106 258.1054 301.4684 373.5257 425.5318 455.0458 466.2308 474.5856 524.0721 534.6320 571.9010 625.6539 642.0823 717.3526 742.0429 752.6135 767.9953 786.7911 803.9010 809.1082 871.4317 881.5707 908.8581 941.1062 972.1814 983.8023 998.4440 1038.3196 1055.2839 1093.9426 1134.4126 1148.8927 1173.8574 1186.7034 1188.3603 1201.6183 1226.3073 1240.8898 1261.5104 1288.7842 1379.2852 1400.2292 1421.4183 1456.8257 1474.4760 1488.6264 1493.7535 1507.3493 1542.5414 1557.6480 1613.3616 1638.1111 1669.1457 1808.4096 3019.6333 3090.0012 3135.5755 3157.6953 3163.7859 3168.9473 3182.7808 3183.8275 3201.3072 3213.0003 3642.4581 5.2849 3.0552 1.3207 3.7779 3.7916 4.3492 4.1073 3.7937 7.0163 5.0401 4.7519 3.2942 3.0475 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -669.3328128 5.475E-9 3.15E-6 0.2058754 0.2188235 -669.1139893 -669.1130452 -669.1681737 7.8596952,1.9381471,-9.7978423,-5.9241078,4.8984063,0.7072186 C01 [X(C12H11N1O2)] -0.34505 0.7436935 -0.5811318 -2.4837472 0.4232251 0.2205563 0.3647997 -0.4097708 0.1078768 0.3694388 0.0864901 -0.4173415 -0.8715961 0.0491052 0.0881115 0.0780816 -0.6738976 0.4023718 0.1904215 0.3745481 -0.8151318 -1.340486 0.443413 -0.1400854 0.4569919 -0.576262 0.0502989 -0.2725852 0.1143872 -0.5168357 -0.2247215 0.1770438 -0.0105434 0.1053483 0.0166534 -0.008464 -0.0183393 0.0161908 0.0278542 -0.0698998 0.0897374 -0.0117184 0.1089098 0.1007268 0.0257121 -0.0089162 0.012692 0.0077487 1.3495145 -0.3027958 0.0675486 -0.7237852 0.3348573 0.0223814 0.3044994 -0.0547787 0.0499442 -0.0234037 -0.0829328 0.0324869 -0.0523647 -0.0288236 -0.0202076 0.0225942 -0.0155032 -0.1348047 0.0039326 -0.0565895 0.0173741 -0.011301 0.0015683 0.0018079 0.0189063 -0.0075481 -0.1162627 0.0870938 -0.0426184 0.0411614 -0.0713092 -0.0021239 -0.0147581 0.0407475 -0.0050164 -0.125752 -0.0467367 -0.0306627 0.0179923 0.2542424 -0.1898083 0.0122741 -0.0741314 -0.0365035 -0.0977508 0.0616748 -0.0296897 0.0407586 -0.113416 0.1112842 -0.028131 0.018939 -0.0235021 -0.1368797 -0.0458874 -0.0368754 0.0203509 -0.1030404 0.0898093 -0.0150552 0.0167046 -0.0015161 -0.1414149 0.0904786 -0.0052364 0.0425234 0.0442527 -0.0729184 0.0095243 0.0424138 -0.0011822 -0.1350031 2.8445037 -0.6113202 -0.1672904 -0.4728696 0.9929282 -0.6582089 -0.4299832 -0.5628395 1.1169287 0.6846371 -0.1624832 -0.0811652 0.0016397 0.1474169 0.1221835 -0.2158966 0.1317028 0.2918226 -0.0595338 0.0898667 -0.0327045 0.0398359 0.0204303 0.0066888 -0.033616 0.0193675 0.1299486 0.0007085 0.0826309 -0.0248647 0.0684058 0.0271819 0.0022481 -0.0213642 0.0115735 0.1204366 -0.0523413 0.0462985 -0.0293561 0.0955063 0.010974 0.0160632 -0.0312444 0.0079491 0.1255031 -0.0139226 -0.0451811 -0.0395293 -0.0616036 0.0722599 -0.0064628 -0.028518 0.0145022 0.1279747 0.0617412 -0.0040821 -0.0095725 0.0072922 -0.1058487 -0.002887 -0.008478 0.003557 0.1360651 0.067188 0.000381 -0.0118212 -0.0147265 -0.115452 -0.002098 -0.0132979 -0.0016299 0.1355399 -0.0713853 -0.0801738 -0.0351037 -0.0793299 0.0268337 -0.0137246 -0.0370182 -0.0151531 0.133334 0.1474347 0.0021554 0.0572798 0.0220573 0.2003533 0.0592524 0.0845207 0.019503 0.2531753 -0.097567 0.054004 -0.0497915 0.0642098 0.0806448 0.0121196 -0.1014879 0.0297566 -0.0376022 -0.0622779 0.0110806 -0.0119666 0.059098 -0.0410972 -0.1204924 0.1174666 -0.1322734 -0.0437032 0.0645987 0.0216995 0.0093689 -0.0669253 -0.0179198 0.0396871 0.0682242 0.0152262 0.0622064 201.0772941|7.1982998|182.2297682|9.7000989|-0.2942652|92.4356694 -0.000004735 0.000002719 0.000005405 -0.000000743 -0.000006190 0.000007732 0.000001367 0.000008915 0.000010309 -0.000001264 0.000001072 -0.000000640 0.000000711 -0.000000660 0.000000192 0.000002308 -0.000001809 -0.000000863 0.000002051 0.000000652 0.000000342 -0.000000446 -0.000000896 -0.000000008 0.000000486 0.000000715 0.000000253 -0.000001584 -0.000001281 0.000000557 -0.000000077 0.000000121 -0.000000249 -0.000000658 0.000000957 0.000000135 0.000001456 -0.000000107 0.000000568 0.000005253 0.000002320 -0.000014952 0.000002599 -0.000002993 -0.000005627 -0.000000159 -0.000000312 -0.000000093 -0.000000056 0.000000319 0.000000150 -0.000000262 -0.000000479 0.000000177 0.000000350 -0.000000112 -0.000000755 0.000000213 -0.000000198 -0.000000095 -0.000000330 0.000000266 0.000000275 -0.000000302 0.000000397 0.000000319 -0.000003674 -0.000005469 -0.000005244 -0.000000138 0.000001172 -0.000000719 -0.000002879 0.000000528 0.000003490 0.000000512 0.000000353 -0.000000658 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2803,.2385,-.6482;-2.5603,-.7633,.976;-3.4069,.8464,-.4134;1.0559,.2064,-.159;2.2597,-.539,.0512;-.1461,-.5194,-.3748;2.2094,-1.9568,.0462;1.1061,1.6242,-.1439;3.4694,.1728,.265;-.1741,-1.8906,-.3804;1.0202,-2.6125,-.1619;2.2964,2.278,.0693;3.49,1.5466,.2741;-2.4402,.0283,.073;-4.7132,.9433,.217;3.1245,-2.515,.2113;.1917,2.1807,-.3032;4.3828,-.3909,.4237;-1.1108,-2.4081,-.5345;.9865,-3.6957,-.1613;2.3237,3.3618,.0813;4.4218,2.0756,.4398;-3.1373,1.5118,-1.1202;-5.464,1.1825,-.5378;-4.7353,1.7083,1.0004;-4.9569,-.0179,.6678; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H11NO2)] 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2803,.2385,-.6482;-2.5603,-.7633,.976;-3.4069,.8464,-.4134;1.0559,.2064,-.159;2.2597,-.539,.0512;-.1461,-.5194,-.3748;2.2094,-1.9568,.0462;1.1061,1.6242,-.1439;3.4694,.1728,.265;-.1741,-1.8906,-.3804;1.0202,-2.6125,-.1619;2.2964,2.278,.0693;3.49,1.5466,.2741;-2.4402,.0283,.073;-4.7132,.9433,.217;3.1245,-2.515,.2113;.1917,2.1807,-.3032;4.3828,-.3909,.4237;-1.1108,-2.4081,-.5345;.9865,-3.6957,-.1613;2.3237,3.3618,.0813;4.4218,2.0756,.4398;-3.1373,1.5118,-1.1202;-5.464,1.1825,-.5378;-4.7353,1.7083,1.0004;-4.9569,-.0179,.6678; 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 Carbaryl CONF1 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 411 A 396 A 396 628 411 53 53 926.5909091098 26 26 26 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 -0.0206227428 0.000000 2.297864 0.000000 2.224210 2.288749 0.000000 2.387047 3.912177 4.515600 0.000000 3.691203 4.913005 5.851936 1.431399 0.000000 1.391244 2.777151 3.535485 1.420581 2.443272 0.000000 4.180821 5.003878 6.293769 2.460062 1.418667 2.791340 0.000000 2.805296 4.516344 4.587518 1.418854 2.459348 2.493332 3.751940 0.000000 4.837176 6.143265 6.942489 2.450770 1.419855 3.736405 2.484115 2.803404 0.000000 2.414241 2.967308 4.235968 2.441106 2.817098 1.371490 2.422212 3.748201 4.236664 0.000000 3.695539 4.187431 5.623741 2.819067 2.425038 2.405538 1.373784 4.237633 3.733455 1.412510 0.000000 4.179336 5.801631 5.899981 2.425435 2.817352 3.740119 4.235777 1.374582 2.417941 4.866483 5.059547 0.000000 5.031686 6.514195 6.966401 2.812305 2.431755 4.232150 3.737104 2.421504 1.374006 5.066408 4.856764 1.414845 0.000000 1.381856 1.206916 1.356607 3.508224 4.733984 2.400654 5.055636 3.894899 5.914487 3.003826 4.359269 5.243638 6.124766 0.000000 3.609739 2.850207 1.453700 5.828085 7.130613 4.831995 7.507454 5.870149 8.218987 5.384410 6.757187 7.137022 8.225577 2.454534 0.000000 5.265201 5.997486 7.372097 3.438301 2.162846 3.875884 1.084545 4.618758 2.710353 3.408852 2.139303 4.866089 4.078496 6.119848 8.566738 0.000000 2.461280 4.228140 3.839609 2.159987 3.434950 2.722093 4.616471 1.082223 3.885620 4.088421 4.866303 2.139568 3.407974 3.420669 5.085264 5.560133 0.000000 5.797932 6.975006 7.931673 3.429999 2.160682 4.600584 2.705279 3.888379 1.084977 4.864258 4.072534 3.406171 2.138534 6.844837 9.195677 2.477980 4.970592 0.000000 2.654462 2.662391 3.984796 3.416226 3.898220 2.126776 3.400598 4.618112 5.317744 1.081169 2.172941 5.825176 6.120526 2.841204 4.977398 4.301712 4.775654 5.930153 0.000000 4.566620 4.740553 6.324308 3.902727 3.410406 3.378999 2.135958 5.321366 4.616511 2.157216 1.083794 6.120032 5.825758 5.066141 7.358751 2.470581 5.931650 4.774845 2.489174 0.000000 4.824510 6.455267 6.277888 3.409104 3.901478 4.622964 5.319948 2.133604 3.393567 5.834362 6.119666 1.084193 2.166207 5.814337 7.442133 5.932516 2.467433 4.294171 6.742878 7.187208 0.000000 6.088695 7.556190 7.970391 3.896396 3.414957 5.316307 4.616244 3.396736 2.134964 6.125772 5.823271 2.166954 1.084157 7.170210 9.207569 4.775815 4.296111 2.466812 7.187591 6.743172 2.486941 0.000000 2.300608 3.146993 1.007519 4.495690 5.891171 3.691758 6.479136 4.355813 6.881973 4.572186 5.934113 5.614903 6.772563 2.027460 2.143542 7.562963 3.492497 7.909297 4.451509 6.711548 5.889741 7.738985 0.000000 4.290267 3.809097 2.088046 6.603367 7.935044 5.585934 8.311215 6.596707 9.026061 6.119792 7.522501 7.860735 8.998094 3.293724 1.091159 9.380499 5.747870 10.017945 5.642957 8.096188 8.110494 9.974016 2.420907 0.000000 4.100604 3.292375 2.122792 6.094029 7.408134 5.283385 7.910201 5.953038 8.379501 5.971862 7.290104 7.115861 8.258885 2.991645 1.095114 8.957349 5.118388 9.374367 5.695395 7.955629 7.308086 9.181544 2.662531 1.781419 0.000000 3.913410 2.528659 2.078084 6.073451 7.261541 4.947913 7.449862 6.333701 8.438097 5.242208 6.568532 7.631450 8.599586 2.586466 1.089329 8.470629 5.681976 9.350322 4.685177 7.038295 8.048196 9.612169 2.974546 1.775317 1.771883 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2715,-.1925,-.6296;2.5141,.8256,1.0134;3.4127,-.7442,-.389;-1.0674,-.2304,-.154;-2.2925,.4791,.0574;.1153,.5307,-.3545;-2.2813,1.8977,.0686;-1.0785,-1.6492,-.1551;-3.4833,-.2682,.2559;.1054,1.9021,-.3445;-1.1096,2.5882,-.125;-2.2514,-2.3379,.0436;-3.466,-1.6421,.2496;2.421,.0413,.1008;4.7176,-.8123,.2481;-3.2124,2.4285,.2345;-.1482,-2.1784,-.3152;-4.4128,.2682,.4155;1.0283,2.4469,-.4872;-1.1059,3.6719,-.112;-2.2489,-3.4221,.0433;-4.3837,-2.1984,.4037;3.1657,-1.4087,-1.1048;5.479,-1.0221,-.5049;4.7564,-1.5852,1.023;4.9321,.1502,.7111; 1.2036666 0.3812268 0.3015809 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= 396 RedAO= T EigKep= 1.53D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.50D-07 NBFU= 393 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.332812815746 -669.332812816 1 6.665564742809e+02 -3.413246420367e+03 1.150786846904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415231904 LenY= 1415062542 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. PT207.800S 2024-09-17T05:31:09.000 -19.17709 -19.10452 -14.35281 -10.32910 -10.24216 -10.21451 -10.19158 -10.19100 -10.18144 -10.18108 -10.18073 -10.18024 -10.17996 -10.17894 -10.17814 -1.12099 -1.03464 -0.94413 -0.88192 -0.83038 -0.78471 -0.75150 -0.74190 -0.71493 -0.64794 -0.62748 -0.62305 -0.59453 -0.56345 -0.52920 -0.51078 -0.49866 -0.49386 -0.48214 -0.45927 -0.45506 -0.43986 -0.43468 -0.43059 -0.41852 -0.41043 -0.40803 -0.39359 -0.38263 -0.35811 -0.34700 -0.33773 -0.32470 -0.29540 -0.28564 -0.27390 -0.25370 -0.22151 -0.05180 -0.02414 -0.00732 0.00702 0.01038 0.01348 0.02080 0.02818 0.03449 0.03467 0.04128 0.04705 0.05259 0.05715 0.06327 0.06749 0.07167 0.07363 0.07926 0.09209 0.09394 0.09668 0.10146 0.10875 0.10933 0.11707 0.12349 0.12926 0.13893 0.14256 0.14589 0.14824 0.15465 0.15939 0.16401 0.16690 0.16910 0.17412 0.17888 0.18172 0.18415 0.19392 0.19553 0.20197 0.20405 0.20702 0.21191 0.21415 0.21624 0.21951 0.22321 0.22857 0.23010 0.23595 0.23777 0.24434 0.24685 0.24941 0.25394 0.26531 0.26721 0.27720 0.27863 0.28469 0.28868 0.29437 0.29903 0.30277 0.30632 0.30842 0.31853 0.31968 0.32892 0.33019 0.33749 0.34383 0.34852 0.35857 0.36563 0.37380 0.38236 0.40208 0.41679 0.42094 0.43286 0.45985 0.46609 0.46760 0.47659 0.49487 0.50142 0.51167 0.52957 0.54180 0.54403 0.55398 0.55537 0.56481 0.56497 0.58393 0.58472 0.59306 0.59832 0.60736 0.61309 0.62331 0.62827 0.64024 0.64482 0.65548 0.66382 0.66575 0.67108 0.67204 0.69378 0.69845 0.69913 0.71106 0.71360 0.72359 0.73438 0.74025 0.74941 0.75518 0.76876 0.77216 0.79407 0.80329 0.82073 0.83036 0.83455 0.85532 0.85754 0.86771 0.87847 0.88951 0.90190 0.90369 0.91905 0.92934 0.93654 0.94857 0.97816 0.98601 0.99088 1.01350 1.02978 1.03836 1.04804 1.05208 1.07317 1.09168 1.09735 1.10527 1.11124 1.11931 1.12866 1.13973 1.15244 1.16067 1.17520 1.20138 1.21254 1.23889 1.26839 1.28704 1.31507 1.32434 1.32979 1.37713 1.39198 1.43144 1.44008 1.44592 1.47542 1.48783 1.49776 1.49834 1.50619 1.52154 1.52536 1.53151 1.54511 1.55232 1.56613 1.57920 1.58296 1.61193 1.62966 1.63142 1.64823 1.65860 1.66372 1.68278 1.70618 1.71603 1.73963 1.74155 1.74943 1.75674 1.76633 1.77990 1.78655 1.79632 1.83964 1.85616 1.87553 1.88223 1.88907 1.89655 1.90719 1.91734 1.92004 1.92590 1.95683 1.95870 1.96867 1.97671 2.00004 2.01562 2.01977 2.04274 2.06142 2.07622 2.09737 2.10850 2.13028 2.14813 2.18742 2.19061 2.20157 2.23865 2.27212 2.32738 2.34062 2.36122 2.39090 2.39761 2.40942 2.42209 2.43110 2.44484 2.46013 2.48975 2.52681 2.53646 2.54107 2.56392 2.62394 2.64200 2.65089 2.68586 2.69498 2.69680 2.70081 2.71258 2.71515 2.72935 2.73477 2.74413 2.75102 2.75478 2.76788 2.78295 2.79208 2.81263 2.81603 2.82895 2.83710 2.85187 2.87107 2.89162 2.89781 2.91081 2.91754 2.93479 2.94186 2.94851 3.02462 3.06386 3.07914 3.08966 3.10983 3.11986 3.19408 3.22340 3.26024 3.33440 3.34507 3.37149 3.37477 3.39633 3.40256 3.42732 3.48324 3.51824 3.54015 3.57201 3.60456 3.62743 3.64889 3.70836 3.74178 3.78839 3.81438 3.86810 3.93652 4.03092 4.03868 4.05359 4.08271 4.12779 4.18585 4.24639 4.37715 4.80045 4.82451 4.84278 4.90152 5.08348 5.10096 5.22682 5.43123 5.75600 5.90891 23.53576 23.80336 23.84457 23.89591 23.91395 23.94727 23.97761 24.00820 24.11146 24.12564 24.18797 24.19423 35.58973 49.94825 50.02938 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 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 -0.128565 -0.300559 -0.352159 0.589362 0.496648 -0.168294 -0.253054 -0.090702 0.088362 0.005340 -0.396907 -0.528535 -0.355552 0.026419 -0.243245 0.116524 0.125933 0.119167 0.137243 0.129452 0.123713 0.125499 0.269796 0.135986 0.154549 0.173577 0.00000 0.9373 -1.8484 -1.4930 2.5542 -69.8950 -78.7765 -94.2506 -7.6558 -6.5104 -1.0006 11.0790 2.1975 -13.2765 -7.6558 -6.5104 -1.0006 64.8690 0.2095 -3.1308 3.8525 -27.8260 -4.1093 17.2353 -5.5819 -4.1003 -1.4617 -3070.2492 -1064.7698 -194.1153 -98.0260 -59.8225 -1.8538 4.5616 -4.9031 7.2853 -727.0430 -657.7423 -245.9193 1.4509 -20.6119 -20.3027 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON09 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Carbaryl CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-669.3328128 RMSD=1.426e-09 Dipole=-0.3450498,0.743693,-0.5811316 Quadrupole=7.8596967,1.9381459,-9.7978426,-5.9241072,4.8984054,0.7072184 PG=C01 [X(C12H11N1O2)] 0 -1.2803003328 0.2385137471 -0.648202364 0 -2.5602999081 -0.7632849608 0.9760452024 0 -3.4069083334 0.8463917404 -0.4134028947 0 1.0558581684 0.2063611761 -0.1589965723 0 2.2596535601 -0.5390294833 0.0511791883 0 -0.1461158277 -0.5194044951 -0.3748077808 0 2.2093596549 -1.9567960502 0.0461672691 0 1.1061434494 1.6242437586 -0.1438944398 0 3.4694452838 0.1727912795 0.2649626861 0 -0.1740728648 -1.8905978454 -0.3804220439 0 1.0202162982 -2.6124794848 -0.1619186838 0 2.2963567742 2.2780248861 0.0692698157 0 3.4900262908 1.5466119749 0.2741454368 0 -2.4401589036 0.0283267837 0.0729596445 0 -4.7132004423 0.9433469963 0.2170281061 0 3.124461116 -2.5149805739 0.2112650959 0 0.1917155675 2.1806950031 -0.3032371685 0 4.382820413 -0.3908820327 0.4236835864 0 -1.1107620925 -2.4080882143 -0.5345140753 0 0.9865263522 -3.6957490527 -0.16128503 0 2.3237000908 3.361807059 0.0812634786 0 4.4217744639 2.0755700645 0.4398107924 0 -3.137348627 1.511835526 -1.1202385537 0 -5.463961025 1.1825395059 -0.5378048491 0 -4.7352764054 1.7082760858 1.0003999337 0 -4.9568723331 -0.017943476 0.6677864361 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H11NO2)] 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2803,.2385,-.6482;-2.5603,-.7633,.976;-3.4069,.8464,-.4134;1.0559,.2064,-.159;2.2597,-.539,.0512;-.1461,-.5194,-.3748;2.2094,-1.9568,.0462;1.1061,1.6242,-.1439;3.4694,.1728,.265;-.1741,-1.8906,-.3804;1.0202,-2.6125,-.1619;2.2964,2.278,.0693;3.49,1.5466,.2741;-2.4402,.0283,.073;-4.7132,.9433,.217;3.1245,-2.515,.2113;.1917,2.1807,-.3032;4.3828,-.3909,.4237;-1.1108,-2.4081,-.5345;.9865,-3.6957,-.1613;2.3237,3.3618,.0813;4.4218,2.0756,.4398;-3.1373,1.5118,-1.1202;-5.464,1.1825,-.5378;-4.7353,1.7083,1.0004;-4.9569,-.0179,.6678; 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 Carbaryl CONF1 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 411 A 396 A 396 628 411 53 53 926.5909091098 26 26 26 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 -0.0206227428 0.000000 2.297864 0.000000 2.224210 2.288749 0.000000 2.387047 3.912177 4.515600 0.000000 3.691203 4.913005 5.851936 1.431399 0.000000 1.391244 2.777151 3.535485 1.420581 2.443272 0.000000 4.180821 5.003878 6.293769 2.460062 1.418667 2.791340 0.000000 2.805296 4.516344 4.587518 1.418854 2.459348 2.493332 3.751940 0.000000 4.837176 6.143265 6.942489 2.450770 1.419855 3.736405 2.484115 2.803404 0.000000 2.414241 2.967308 4.235968 2.441106 2.817098 1.371490 2.422212 3.748201 4.236664 0.000000 3.695539 4.187431 5.623741 2.819067 2.425038 2.405538 1.373784 4.237633 3.733455 1.412510 0.000000 4.179336 5.801631 5.899981 2.425435 2.817352 3.740119 4.235777 1.374582 2.417941 4.866483 5.059547 0.000000 5.031686 6.514195 6.966401 2.812305 2.431755 4.232150 3.737104 2.421504 1.374006 5.066408 4.856764 1.414845 0.000000 1.381856 1.206916 1.356607 3.508224 4.733984 2.400654 5.055636 3.894899 5.914487 3.003826 4.359269 5.243638 6.124766 0.000000 3.609739 2.850207 1.453700 5.828085 7.130613 4.831995 7.507454 5.870149 8.218987 5.384410 6.757187 7.137022 8.225577 2.454534 0.000000 5.265201 5.997486 7.372097 3.438301 2.162846 3.875884 1.084545 4.618758 2.710353 3.408852 2.139303 4.866089 4.078496 6.119848 8.566738 0.000000 2.461280 4.228140 3.839609 2.159987 3.434950 2.722093 4.616471 1.082223 3.885620 4.088421 4.866303 2.139568 3.407974 3.420669 5.085264 5.560133 0.000000 5.797932 6.975006 7.931673 3.429999 2.160682 4.600584 2.705279 3.888379 1.084977 4.864258 4.072534 3.406171 2.138534 6.844837 9.195677 2.477980 4.970592 0.000000 2.654462 2.662391 3.984796 3.416226 3.898220 2.126776 3.400598 4.618112 5.317744 1.081169 2.172941 5.825176 6.120526 2.841204 4.977398 4.301712 4.775654 5.930153 0.000000 4.566620 4.740553 6.324308 3.902727 3.410406 3.378999 2.135958 5.321366 4.616511 2.157216 1.083794 6.120032 5.825758 5.066141 7.358751 2.470581 5.931650 4.774845 2.489174 0.000000 4.824510 6.455267 6.277888 3.409104 3.901478 4.622964 5.319948 2.133604 3.393567 5.834362 6.119666 1.084193 2.166207 5.814337 7.442133 5.932516 2.467433 4.294171 6.742878 7.187208 0.000000 6.088695 7.556190 7.970391 3.896396 3.414957 5.316307 4.616244 3.396736 2.134964 6.125772 5.823271 2.166954 1.084157 7.170210 9.207569 4.775815 4.296111 2.466812 7.187591 6.743172 2.486941 0.000000 2.300608 3.146993 1.007519 4.495690 5.891171 3.691758 6.479136 4.355813 6.881973 4.572186 5.934113 5.614903 6.772563 2.027460 2.143542 7.562963 3.492497 7.909297 4.451509 6.711548 5.889741 7.738985 0.000000 4.290267 3.809097 2.088046 6.603367 7.935044 5.585934 8.311215 6.596707 9.026061 6.119792 7.522501 7.860735 8.998094 3.293724 1.091159 9.380499 5.747870 10.017945 5.642957 8.096188 8.110494 9.974016 2.420907 0.000000 4.100604 3.292375 2.122792 6.094029 7.408134 5.283385 7.910201 5.953038 8.379501 5.971862 7.290104 7.115861 8.258885 2.991645 1.095114 8.957349 5.118388 9.374367 5.695395 7.955629 7.308086 9.181544 2.662531 1.781419 0.000000 3.913410 2.528659 2.078084 6.073451 7.261541 4.947913 7.449862 6.333701 8.438097 5.242208 6.568532 7.631450 8.599586 2.586466 1.089329 8.470629 5.681976 9.350322 4.685177 7.038295 8.048196 9.612169 2.974546 1.775317 1.771883 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2715,-.1925,-.6296;2.5141,.8256,1.0134;3.4127,-.7442,-.389;-1.0674,-.2304,-.154;-2.2925,.4791,.0574;.1153,.5307,-.3545;-2.2813,1.8977,.0686;-1.0785,-1.6492,-.1551;-3.4833,-.2682,.2559;.1054,1.9021,-.3445;-1.1096,2.5882,-.125;-2.2514,-2.3379,.0436;-3.466,-1.6421,.2496;2.421,.0413,.1008;4.7176,-.8123,.2481;-3.2124,2.4285,.2345;-.1482,-2.1784,-.3152;-4.4128,.2682,.4155;1.0283,2.4469,-.4872;-1.1059,3.6719,-.112;-2.2489,-3.4221,.0433;-4.3837,-2.1984,.4037;3.1657,-1.4087,-1.1048;5.479,-1.0221,-.5049;4.7564,-1.5852,1.023;4.9321,.1502,.7111; 1.2036666 0.3812268 0.3015809 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= 396 RedAO= T EigKep= 1.53D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.50D-07 NBFU= 393 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.332812815746 -669.332812816 1 6.665564742809e+02 -3.413246420367e+03 1.150786846904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415231904 LenY= 1415062542 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 4.2072 294.70 0.0971 0.000 52 55 -0.13623 53 54 0.68897 -669.178201632 2 Singlet-A 4.3844 282.79 0.0016 0.000 52 54 0.47369 53 55 0.52285 3 Singlet-A 5.2510 236.12 0.0030 0.000 53 56 0.67908 53 57 0.15428 4 Singlet-A 5.4029 229.48 0.0338 0.000 50 54 -0.23059 51 54 0.53290 52 54 -0.11289 53 58 0.34959 5 Singlet-A 5.5317 224.13 0.0263 0.000 50 54 -0.24405 51 54 -0.31051 53 57 0.48552 53 58 0.26700 53 59 -0.10689 6 Singlet-A 5.5514 223.34 0.0094 0.000 50 54 0.27442 51 54 0.28231 53 56 -0.10775 53 57 0.43881 53 58 -0.31743 53 59 -0.17877 7 Singlet-A 5.6967 217.64 0.7178 0.000 49 54 0.24389 51 54 0.15928 52 54 0.42800 53 55 -0.38923 53 59 -0.14245 8 Singlet-A 5.7438 215.86 0.0467 0.000 52 54 0.11024 53 57 0.15499 53 59 0.62453 53 60 0.18309 9 Singlet-A 5.8877 210.58 0.1393 0.000 49 54 0.48244 50 54 0.33989 50 55 0.11249 51 55 -0.10125 52 54 -0.15780 53 55 0.15862 53 58 0.21642 10 Singlet-A 5.9276 209.16 0.0689 0.000 48 54 0.13314 49 54 0.37952 50 54 -0.36004 52 55 -0.17205 53 58 -0.33502 PT9532.500S 2024-09-17T06:09:36.000 -19.17709 -19.10452 -14.35281 -10.32910 -10.24216 -10.21451 -10.19158 -10.19100 -10.18144 -10.18108 -10.18073 -10.18024 -10.17996 -10.17894 -10.17814 -1.12099 -1.03464 -0.94413 -0.88192 -0.83038 -0.78471 -0.75150 -0.74190 -0.71493 -0.64794 -0.62748 -0.62305 -0.59453 -0.56345 -0.52920 -0.51078 -0.49866 -0.49386 -0.48214 -0.45927 -0.45506 -0.43986 -0.43468 -0.43059 -0.41852 -0.41043 -0.40803 -0.39359 -0.38263 -0.35811 -0.34700 -0.33773 -0.32470 -0.29540 -0.28564 -0.27390 -0.25370 -0.22151 -0.05180 -0.02414 -0.00732 0.00702 0.01038 0.01348 0.02080 0.02818 0.03449 0.03467 0.04128 0.04705 0.05259 0.05715 0.06327 0.06749 0.07167 0.07363 0.07926 0.09209 0.09394 0.09668 0.10146 0.10875 0.10933 0.11707 0.12349 0.12926 0.13893 0.14256 0.14589 0.14824 0.15465 0.15939 0.16401 0.16690 0.16910 0.17412 0.17888 0.18172 0.18415 0.19392 0.19553 0.20197 0.20405 0.20702 0.21191 0.21415 0.21624 0.21951 0.22321 0.22857 0.23010 0.23595 0.23777 0.24434 0.24685 0.24941 0.25394 0.26531 0.26721 0.27720 0.27863 0.28469 0.28868 0.29437 0.29903 0.30277 0.30632 0.30842 0.31853 0.31968 0.32892 0.33019 0.33749 0.34383 0.34852 0.35857 0.36563 0.37380 0.38236 0.40208 0.41679 0.42094 0.43286 0.45985 0.46609 0.46760 0.47659 0.49487 0.50142 0.51167 0.52957 0.54180 0.54403 0.55398 0.55537 0.56481 0.56497 0.58393 0.58472 0.59306 0.59832 0.60736 0.61309 0.62331 0.62827 0.64024 0.64482 0.65548 0.66382 0.66575 0.67108 0.67204 0.69378 0.69845 0.69913 0.71106 0.71360 0.72359 0.73438 0.74025 0.74941 0.75518 0.76876 0.77216 0.79407 0.80329 0.82073 0.83036 0.83455 0.85532 0.85754 0.86771 0.87847 0.88951 0.90190 0.90369 0.91905 0.92934 0.93654 0.94857 0.97816 0.98601 0.99088 1.01350 1.02978 1.03836 1.04804 1.05208 1.07317 1.09168 1.09735 1.10527 1.11124 1.11931 1.12866 1.13973 1.15244 1.16067 1.17520 1.20138 1.21254 1.23889 1.26839 1.28704 1.31507 1.32434 1.32979 1.37713 1.39198 1.43144 1.44008 1.44592 1.47542 1.48783 1.49776 1.49834 1.50619 1.52154 1.52536 1.53151 1.54511 1.55232 1.56613 1.57920 1.58296 1.61193 1.62966 1.63142 1.64823 1.65860 1.66372 1.68278 1.70618 1.71603 1.73963 1.74155 1.74943 1.75674 1.76633 1.77990 1.78655 1.79632 1.83964 1.85616 1.87553 1.88223 1.88907 1.89655 1.90719 1.91734 1.92004 1.92590 1.95683 1.95870 1.96867 1.97671 2.00004 2.01562 2.01977 2.04274 2.06142 2.07622 2.09737 2.10850 2.13028 2.14813 2.18742 2.19061 2.20157 2.23865 2.27212 2.32738 2.34062 2.36122 2.39090 2.39761 2.40942 2.42209 2.43110 2.44484 2.46013 2.48975 2.52681 2.53646 2.54107 2.56392 2.62394 2.64200 2.65089 2.68586 2.69498 2.69680 2.70081 2.71258 2.71515 2.72935 2.73477 2.74413 2.75102 2.75478 2.76788 2.78295 2.79208 2.81263 2.81603 2.82895 2.83710 2.85187 2.87107 2.89162 2.89781 2.91081 2.91754 2.93479 2.94186 2.94851 3.02462 3.06386 3.07914 3.08966 3.10983 3.11986 3.19408 3.22340 3.26024 3.33440 3.34507 3.37149 3.37477 3.39633 3.40256 3.42732 3.48324 3.51824 3.54015 3.57201 3.60456 3.62743 3.64889 3.70836 3.74178 3.78839 3.81438 3.86810 3.93652 4.03092 4.03868 4.05359 4.08271 4.12779 4.18585 4.24639 4.37715 4.80045 4.82451 4.84278 4.90152 5.08348 5.10096 5.22682 5.43123 5.75600 5.90891 23.53576 23.80336 23.84457 23.89591 23.91395 23.94727 23.97761 24.00820 24.11146 24.12564 24.18797 24.19423 35.58973 49.94825 50.02938 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 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 -0.128565 -0.300559 -0.352159 0.589362 0.496648 -0.168294 -0.253054 -0.090702 0.088362 0.005340 -0.396907 -0.528535 -0.355552 0.026419 -0.243245 0.116524 0.125933 0.119167 0.137243 0.129452 0.123713 0.125499 0.269796 0.135986 0.154549 0.173577 0.00000 0.9373 -1.8484 -1.4930 2.5542 -69.8950 -78.7765 -94.2506 -7.6558 -6.5104 -1.0006 11.0790 2.1975 -13.2765 -7.6558 -6.5104 -1.0006 64.8690 0.2095 -3.1308 3.8525 -27.8260 -4.1093 17.2353 -5.5819 -4.1003 -1.4617 -3070.2492 -1064.7698 -194.1153 -98.0260 -59.8225 -1.8538 4.5616 -4.9031 7.2853 -727.0430 -657.7423 -245.9193 1.4509 -20.6119 -20.3027 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON09 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Carbaryl CONF1gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-669.3328128 RMSD=1.676e-09 PG=C01 [X(C12H11N1O2)] 0 -1.2803003328 0.2385137471 -0.648202364 0 -2.5602999081 -0.7632849608 0.9760452024 0 -3.4069083334 0.8463917404 -0.4134028947 0 1.0558581684 0.2063611761 -0.1589965723 0 2.2596535601 -0.5390294833 0.0511791883 0 -0.1461158277 -0.5194044951 -0.3748077808 0 2.2093596549 -1.9567960502 0.0461672691 0 1.1061434494 1.6242437586 -0.1438944398 0 3.4694452838 0.1727912795 0.2649626861 0 -0.1740728648 -1.8905978454 -0.3804220439 0 1.0202162982 -2.6124794848 -0.1619186838 0 2.2963567742 2.2780248861 0.0692698157 0 3.4900262908 1.5466119749 0.2741454368 0 -2.4401589036 0.0283267837 0.0729596445 0 -4.7132004423 0.9433469963 0.2170281061 0 3.124461116 -2.5149805739 0.2112650959 0 0.1917155675 2.1806950031 -0.3032371685 0 4.382820413 -0.3908820327 0.4236835864 0 -1.1107620925 -2.4080882143 -0.5345140753 0 0.9865263522 -3.6957490527 -0.16128503 0 2.3237000908 3.361807059 0.0812634786 0 4.4217744639 2.0755700645 0.4398107924 0 -3.137348627 1.511835526 -1.1202385537 0 -5.463961025 1.1825395059 -0.5378048491 0 -4.7352764054 1.7082760858 1.0003999337 0 -4.9568723331 -0.017943476 0.6677864361 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H11NO2)] 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2803,.2385,-.6482;-2.5603,-.7633,.976;-3.4069,.8464,-.4134;1.0559,.2064,-.159;2.2597,-.539,.0512;-.1461,-.5194,-.3748;2.2094,-1.9568,.0462;1.1061,1.6242,-.1439;3.4694,.1728,.265;-.1741,-1.8906,-.3804;1.0202,-2.6125,-.1619;2.2964,2.278,.0693;3.49,1.5466,.2741;-2.4402,.0283,.073;-4.7132,.9433,.217;3.1245,-2.515,.2113;.1917,2.1807,-.3032;4.3828,-.3909,.4237;-1.1108,-2.4081,-.5345;.9865,-3.6957,-.1613;2.3237,3.3618,.0813;4.4218,2.0756,.4398;-3.1373,1.5118,-1.1202;-5.464,1.1825,-.5378;-4.7353,1.7083,1.0004;-4.9569,-.0179,.6678; 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 Carbaryl CONF1 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 684 A 684 991 774 53 53 926.5909091098 26 26 26 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 -0.0206227428 0.000000 2.297864 0.000000 2.224210 2.288749 0.000000 2.387047 3.912177 4.515600 0.000000 3.691203 4.913005 5.851936 1.431399 0.000000 1.391244 2.777151 3.535485 1.420581 2.443272 0.000000 4.180821 5.003878 6.293769 2.460062 1.418667 2.791340 0.000000 2.805296 4.516344 4.587518 1.418854 2.459348 2.493332 3.751940 0.000000 4.837176 6.143265 6.942489 2.450770 1.419855 3.736405 2.484115 2.803404 0.000000 2.414241 2.967308 4.235968 2.441106 2.817098 1.371490 2.422212 3.748201 4.236664 0.000000 3.695539 4.187431 5.623741 2.819067 2.425038 2.405538 1.373784 4.237633 3.733455 1.412510 0.000000 4.179336 5.801631 5.899981 2.425435 2.817352 3.740119 4.235777 1.374582 2.417941 4.866483 5.059547 0.000000 5.031686 6.514195 6.966401 2.812305 2.431755 4.232150 3.737104 2.421504 1.374006 5.066408 4.856764 1.414845 0.000000 1.381856 1.206916 1.356607 3.508224 4.733984 2.400654 5.055636 3.894899 5.914487 3.003826 4.359269 5.243638 6.124766 0.000000 3.609739 2.850207 1.453700 5.828085 7.130613 4.831995 7.507454 5.870149 8.218987 5.384410 6.757187 7.137022 8.225577 2.454534 0.000000 5.265201 5.997486 7.372097 3.438301 2.162846 3.875884 1.084545 4.618758 2.710353 3.408852 2.139303 4.866089 4.078496 6.119848 8.566738 0.000000 2.461280 4.228140 3.839609 2.159987 3.434950 2.722093 4.616471 1.082223 3.885620 4.088421 4.866303 2.139568 3.407974 3.420669 5.085264 5.560133 0.000000 5.797932 6.975006 7.931673 3.429999 2.160682 4.600584 2.705279 3.888379 1.084977 4.864258 4.072534 3.406171 2.138534 6.844837 9.195677 2.477980 4.970592 0.000000 2.654462 2.662391 3.984796 3.416226 3.898220 2.126776 3.400598 4.618112 5.317744 1.081169 2.172941 5.825176 6.120526 2.841204 4.977398 4.301712 4.775654 5.930153 0.000000 4.566620 4.740553 6.324308 3.902727 3.410406 3.378999 2.135958 5.321366 4.616511 2.157216 1.083794 6.120032 5.825758 5.066141 7.358751 2.470581 5.931650 4.774845 2.489174 0.000000 4.824510 6.455267 6.277888 3.409104 3.901478 4.622964 5.319948 2.133604 3.393567 5.834362 6.119666 1.084193 2.166207 5.814337 7.442133 5.932516 2.467433 4.294171 6.742878 7.187208 0.000000 6.088695 7.556190 7.970391 3.896396 3.414957 5.316307 4.616244 3.396736 2.134964 6.125772 5.823271 2.166954 1.084157 7.170210 9.207569 4.775815 4.296111 2.466812 7.187591 6.743172 2.486941 0.000000 2.300608 3.146993 1.007519 4.495690 5.891171 3.691758 6.479136 4.355813 6.881973 4.572186 5.934113 5.614903 6.772563 2.027460 2.143542 7.562963 3.492497 7.909297 4.451509 6.711548 5.889741 7.738985 0.000000 4.290267 3.809097 2.088046 6.603367 7.935044 5.585934 8.311215 6.596707 9.026061 6.119792 7.522501 7.860735 8.998094 3.293724 1.091159 9.380499 5.747870 10.017945 5.642957 8.096188 8.110494 9.974016 2.420907 0.000000 4.100604 3.292375 2.122792 6.094029 7.408134 5.283385 7.910201 5.953038 8.379501 5.971862 7.290104 7.115861 8.258885 2.991645 1.095114 8.957349 5.118388 9.374367 5.695395 7.955629 7.308086 9.181544 2.662531 1.781419 0.000000 3.913410 2.528659 2.078084 6.073451 7.261541 4.947913 7.449862 6.333701 8.438097 5.242208 6.568532 7.631450 8.599586 2.586466 1.089329 8.470629 5.681976 9.350322 4.685177 7.038295 8.048196 9.612169 2.974546 1.775317 1.771883 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2715,-.1925,-.6296;2.5141,.8256,1.0134;3.4127,-.7442,-.389;-1.0674,-.2304,-.154;-2.2925,.4791,.0574;.1153,.5307,-.3545;-2.2813,1.8977,.0686;-1.0785,-1.6492,-.1551;-3.4833,-.2682,.2559;.1054,1.9021,-.3445;-1.1096,2.5882,-.125;-2.2514,-2.3379,.0436;-3.466,-1.6421,.2496;2.421,.0413,.1008;4.7176,-.8123,.2481;-3.2124,2.4285,.2345;-.1482,-2.1784,-.3152;-4.4128,.2682,.4155;1.0283,2.4469,-.4872;-1.1059,3.6719,-.112;-2.2489,-3.4221,.0433;-4.3837,-2.1984,.4037;3.1657,-1.4087,-1.1048;5.479,-1.0221,-.5049;4.7564,-1.5852,1.023;4.9321,.1502,.7111; 1.2036666 0.3812268 0.3015809 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= 684 RedAO= T EigKep= 1.11D-06 NBF= 684 NBsUse= 680 1.00D-06 EigRej= 8.99D-07 NBFU= 680 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= 771 771 771 771 771 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.336275255908 -669.380716462531 -0.044441206623 -669.380717345301 -0.000000882770 -669.380899765699 -0.000182420398 -669.380917607015 -0.000017841316 -669.380923039793 -0.000005432778 -669.380923325372 -0.000000285579 -669.380923351380 -0.000000026008 -669.380923354506 -0.000000003125 -669.380923354882 -0.000000000376 -669.380923354942 -0.000000000061 -669.380923355 11 6.663243033524e+02 -3.413251561233e+03 1.150976048159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414366168 LenY= 1413766318 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. PT8000.600S 2024-09-17T06:41:36.000 -19.17687 -19.10305 -14.35167 -10.32588 -10.24041 -10.21251 -10.19045 -10.18991 -10.17998 -10.17979 -10.17956 -10.17906 -10.17876 -10.17741 -10.17660 -1.11753 -1.03097 -0.94202 -0.88008 -0.82861 -0.78284 -0.74989 -0.74010 -0.71327 -0.64605 -0.62601 -0.62144 -0.59268 -0.56177 -0.52777 -0.50946 -0.49747 -0.49247 -0.48125 -0.45793 -0.45379 -0.43882 -0.43338 -0.42953 -0.41735 -0.40911 -0.40691 -0.39327 -0.38149 -0.35699 -0.34574 -0.33725 -0.32433 -0.29460 -0.28555 -0.27389 -0.25362 -0.22135 -0.05215 -0.02461 -0.00865 0.00579 0.00968 0.01230 0.01990 0.02698 0.03321 0.03478 0.04007 0.04557 0.05099 0.05582 0.06219 0.06571 0.07019 0.07210 0.07826 0.09015 0.09247 0.09456 0.09897 0.10690 0.10752 0.11515 0.12077 0.12736 0.13657 0.13980 0.14316 0.14605 0.15121 0.15572 0.16058 0.16149 0.16502 0.17004 0.17450 0.17556 0.17777 0.18745 0.19156 0.19507 0.20004 0.20101 0.20548 0.20748 0.20980 0.21400 0.21679 0.22254 0.22309 0.22964 0.23209 0.23693 0.23800 0.24168 0.24661 0.25255 0.25908 0.26867 0.26990 0.27531 0.27680 0.28306 0.28850 0.28879 0.29572 0.29744 0.30157 0.30555 0.31064 0.31893 0.32124 0.32385 0.32533 0.33708 0.34071 0.34403 0.34726 0.35357 0.35985 0.36239 0.37519 0.38020 0.38956 0.39209 0.40263 0.41052 0.41909 0.42541 0.43451 0.43758 0.44705 0.45189 0.45600 0.45721 0.46288 0.46783 0.47177 0.47797 0.48026 0.48218 0.48456 0.48837 0.50146 0.51827 0.52536 0.53500 0.53664 0.53876 0.54279 0.55052 0.55553 0.55755 0.56728 0.57453 0.57698 0.58388 0.58661 0.58817 0.59240 0.59970 0.60224 0.60682 0.61127 0.62102 0.62476 0.62827 0.63440 0.63842 0.64320 0.64768 0.65662 0.66130 0.66685 0.66781 0.67836 0.68604 0.69727 0.70077 0.70507 0.71296 0.71513 0.71845 0.73042 0.74906 0.75220 0.75978 0.76415 0.77204 0.77502 0.78056 0.78301 0.79069 0.80129 0.80879 0.81254 0.82029 0.83367 0.84919 0.85606 0.86680 0.87046 0.87311 0.87904 0.89079 0.89718 0.90823 0.92470 0.92745 0.93895 0.95065 0.97529 0.98344 0.98537 0.99938 1.00409 1.00802 1.02804 1.03012 1.03672 1.04187 1.04958 1.06237 1.06480 1.06863 1.07465 1.08478 1.09320 1.10777 1.11511 1.12156 1.12973 1.13442 1.14032 1.14512 1.15102 1.15745 1.16670 1.16837 1.17403 1.18114 1.18415 1.19022 1.19802 1.20413 1.20766 1.22011 1.22633 1.22733 1.23499 1.23916 1.24503 1.25232 1.26335 1.26745 1.27152 1.27660 1.28805 1.28956 1.31102 1.32035 1.32613 1.33012 1.33641 1.34172 1.34726 1.35292 1.35888 1.36713 1.38311 1.39778 1.40071 1.40739 1.41172 1.41856 1.42074 1.43270 1.43443 1.44708 1.45198 1.46671 1.47717 1.48027 1.48736 1.49122 1.50417 1.50743 1.50946 1.52540 1.53236 1.53717 1.54405 1.55015 1.56531 1.57196 1.58878 1.59320 1.61155 1.61710 1.62621 1.64986 1.65455 1.67903 1.70382 1.71714 1.72960 1.74445 1.74831 1.75796 1.77677 1.78124 1.82026 1.82993 1.83732 1.84921 1.85966 1.88309 1.88584 1.90774 1.92567 1.93828 1.95916 1.97004 1.97458 1.98073 1.98555 2.00453 2.02333 2.04698 2.05052 2.05968 2.06991 2.09152 2.09284 2.10874 2.11916 2.13239 2.14389 2.16405 2.16893 2.19933 2.22226 2.23586 2.27474 2.31509 2.32692 2.33143 2.34785 2.36767 2.38791 2.39787 2.40612 2.42027 2.43448 2.44288 2.45826 2.46797 2.49357 2.51225 2.56126 2.58160 2.59698 2.60893 2.61995 2.63077 2.64070 2.65101 2.67443 2.69490 2.71913 2.72312 2.73001 2.75332 2.76558 2.77029 2.78130 2.79172 2.81049 2.82248 2.83411 2.84196 2.84698 2.85767 2.86329 2.87174 2.87550 2.88667 2.89184 2.89589 2.90110 2.91636 2.92550 2.92631 2.93668 2.94634 2.96365 2.97211 3.00669 3.01424 3.02377 3.03636 3.04879 3.06706 3.07253 3.08472 3.10690 3.12562 3.13529 3.16363 3.16708 3.17289 3.17835 3.19099 3.19795 3.20041 3.25026 3.25625 3.26154 3.28212 3.29501 3.30156 3.30936 3.32529 3.33266 3.33488 3.34288 3.35707 3.38031 3.38376 3.39374 3.39777 3.40783 3.42490 3.43026 3.44301 3.45631 3.48498 3.50493 3.51578 3.52431 3.52836 3.53802 3.54761 3.56785 3.57343 3.58354 3.58808 3.61245 3.62073 3.63135 3.65196 3.66369 3.66776 3.68722 3.68818 3.71838 3.72232 3.73055 3.73510 3.75728 3.77528 3.79887 3.80515 3.81205 3.82701 3.83627 3.87617 3.88504 3.90216 3.90743 3.94257 3.98483 4.00747 4.02493 4.03776 4.05761 4.08441 4.11715 4.13536 4.16029 4.17017 4.19422 4.20499 4.20653 4.21187 4.22156 4.23194 4.25118 4.25428 4.26427 4.27274 4.28917 4.30161 4.30361 4.31800 4.33313 4.34135 4.36637 4.38766 4.39996 4.41281 4.41969 4.43197 4.44399 4.45556 4.46201 4.47706 4.48072 4.50242 4.50990 4.51746 4.54654 4.55542 4.56292 4.57572 4.61354 4.63463 4.65686 4.68935 4.69589 4.71578 4.74559 4.76015 4.79585 4.79902 4.83330 4.83621 4.88810 4.91856 4.96633 4.98518 5.01243 5.04669 5.12227 5.12490 5.15847 5.19978 5.23533 5.27430 5.31183 5.32396 5.39421 5.40572 5.45675 5.47492 5.53591 5.56992 5.58553 5.61209 5.65232 5.68981 5.71628 5.77011 5.80136 5.83996 5.89827 5.90679 5.94365 5.95957 6.00028 6.02867 6.07408 6.12821 6.13191 6.16264 6.23968 6.34447 6.42537 6.53317 6.62220 6.68527 6.79599 6.94719 7.07890 7.10290 7.11968 7.12829 7.14422 7.15660 7.16798 7.17904 7.25324 7.27374 7.27753 7.28780 7.29740 7.30280 7.32687 7.33450 7.34442 7.36003 7.40327 7.40821 7.43489 7.44620 7.47125 7.48718 7.49431 7.51069 7.52949 7.55336 7.58638 7.61061 7.64282 7.66204 7.69633 7.76485 7.85952 7.86845 7.87635 7.88784 7.93434 7.94073 7.95355 7.98120 7.99418 8.01100 8.03042 8.05662 8.11116 8.16503 8.19452 8.21785 8.25092 8.26789 8.31720 8.43616 8.43809 8.48569 8.49571 8.54268 8.67185 9.32120 9.44563 10.34866 10.59679 10.77241 11.17956 11.30499 14.41215 14.44906 14.46933 14.47203 14.60179 14.70965 14.85632 14.99504 15.14905 15.18284 23.99993 24.34542 24.41708 24.83783 24.94620 25.13415 25.20110 25.29086 25.44863 25.47788 25.69608 25.83291 36.11254 50.24201 50.51510 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 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 -0.750245 -0.692673 -0.816203 0.191380 0.432626 0.374034 -0.310577 0.098189 -0.039013 -0.183460 -0.203515 -0.339262 -0.359198 1.079735 -0.072257 0.126973 0.142068 0.126433 0.136520 0.132624 0.130174 0.131849 0.221640 0.139047 0.139508 0.163604 0.00000 0.9431 -1.8471 -1.5165 2.5693 -70.4816 -79.0314 -93.7176 -7.4996 -6.4884 -0.9491 10.5952 2.0455 -12.6407 -7.4996 -6.4884 -0.9491 64.4855 0.1475 -3.1899 4.4838 -27.2574 -4.8096 17.0901 -5.4634 -3.9253 -1.3979 -3089.9864 -1070.2946 -192.7469 -95.0167 -60.6374 -1.6019 4.7468 -4.9366 7.2741 -729.6586 -655.6854 -244.9568 1.5804 -19.9474 -19.7207 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON09 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Carbaryl CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-669.3809234 RMSD=8.392e-09 Dipole=-0.3473153,0.743354,-0.5903989 Quadrupole=7.5068458,1.8194524,-9.3262982,-5.80093,4.8774887,0.663485 PG=C01 [X(C12H11N1O2)] 0 -1.2803003328 0.2385137471 -0.648202364 0 -2.5602999081 -0.7632849608 0.9760452024 0 -3.4069083334 0.8463917404 -0.4134028947 0 1.0558581684 0.2063611761 -0.1589965723 0 2.2596535601 -0.5390294833 0.0511791883 0 -0.1461158277 -0.5194044951 -0.3748077808 0 2.2093596549 -1.9567960502 0.0461672691 0 1.1061434494 1.6242437586 -0.1438944398 0 3.4694452838 0.1727912795 0.2649626861 0 -0.1740728648 -1.8905978454 -0.3804220439 0 1.0202162982 -2.6124794848 -0.1619186838 0 2.2963567742 2.2780248861 0.0692698157 0 3.4900262908 1.5466119749 0.2741454368 0 -2.4401589036 0.0283267837 0.0729596445 0 -4.7132004423 0.9433469963 0.2170281061 0 3.124461116 -2.5149805739 0.2112650959 0 0.1917155675 2.1806950031 -0.3032371685 0 4.382820413 -0.3908820327 0.4236835864 0 -1.1107620925 -2.4080882143 -0.5345140753 0 0.9865263522 -3.6957490527 -0.16128503 0 2.3237000908 3.361807059 0.0812634786 0 4.4217744639 2.0755700645 0.4398107924 0 -3.137348627 1.511835526 -1.1202385537 0 -5.463961025 1.1825395059 -0.5378048491 0 -4.7352764054 1.7082760858 1.0003999337 0 -4.9568723331 -0.017943476 0.6677864361