Gaussian 16 GINC-CIBELES21 ALCAMI Optimization Isoprocarb CONF1 gas EM64L-G16RevC.01 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 52 52 398 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C11H15NO2)] C1[X(C11H15NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 178.12319999999994 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8659,.632,-.8422;1.6727,.4409,1.2642;3.0327,.3295,-.5624;-.628,-1.7853,-.2045;-1.1822,-.3827,-.094;-1.482,-2.6558,-1.1261;-.4844,-2.4209,1.1788;-.427,.7512,-.374;-2.4989,-.1779,.3146;-.9523,2.0285,-.2616;-3.0406,1.0902,.4328;-2.2649,2.2016,.1397;1.8522,.4651,.0767;4.2822,.1613,.13;.3671,-1.7355,-.651;-2.4812,-2.8204,-.72;-1.0214,-3.6363,-1.2559;-1.5947,-2.2042,-2.1117;-1.4556,-2.5355,1.6635;.1442,-1.8123,1.8267;-.037,-3.4134,1.1014;-3.1169,-1.0363,.5487;-.3282,2.8814,-.4946;-4.0678,1.2103,.7506;-2.6764,3.1981,.227;3.0382,.3961,-1.5652;4.8047,-.7299,-.2195;4.0878,.0466,1.1924;4.9383,1.023,-.0057; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6437760/Gau-3348081.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6437760/" 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 Isoprocarb 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 27 28 29 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.3802 1.3584 1.2012 1.3492 1.4384 1.005 1.5122 1.5285 1.5291 1.0918 1.3908 1.3938 1.0911 1.0911 1.09 1.0915 1.0887 1.0914 1.3856 1.384 1.0833 1.3834 1.0822 1.3866 1.0819 1.0817 1.0906 1.0861 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 117.4758 122.9399 118.0835 118.9031 111.5635 110.7223 108.7591 111.176 106.7749 107.6574 122.8533 120.2599 116.8844 111.9094 110.3444 111.5354 107.1778 107.7188 107.962 111.2104 111.1157 110.6294 107.9446 107.5067 108.2945 120.4332 117.528 121.9624 121.9645 119.0693 118.966 119.9015 119.369 120.7289 119.8238 119.8921 120.2839 119.4617 119.9742 120.5634 124.2414 109.1019 126.6562 110.9463 109.1311 111.7152 108.2387 108.4956 108.2136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 24 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 -84.3096 98.8052 -1.4996 178.2429 178.783 -1.4824 1.9396 -178.3258 125.8235 6.6472 -112.9734 -57.3578 -176.5341 63.8454 -124.8852 55.7055 110.727 -68.6823 -7.3714 173.2193 -65.3362 175.4129 55.4189 58.7966 -60.4543 179.5517 175.9596 56.7087 -63.2853 63.487 -56.7876 -177.1146 -61.1215 178.6039 58.2769 -177.7454 61.9801 -58.3469 3.5091 -179.7467 -177.063 -0.3188 179.7536 -0.1267 0.31 -179.5704 176.8314 -2.8805 -0.0031 -179.715 0.0204 179.8507 179.9009 -0.2689 0.3456 -179.9481 -179.9465 -0.2402 -0.3539 179.9416 179.8166 0.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 412 A 398 A 624 412 911.9877960113 29 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= 398 RedAO= T EigKep= 1.04D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Berny optimization. local minimum Step number 28 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00231 0.00271 0.00383 0.00423 0.00790 0.01459 0.01945 0.02219 0.02261 0.02277 0.02287 0.02291 0.02296 0.02309 0.02359 0.03137 0.04107 0.05044 0.05480 0.05593 0.05606 0.05636 0.05937 0.07374 0.07794 0.07986 0.14373 0.15312 0.15868 0.15930 0.15982 0.15999 0.16001 0.16002 0.16005 0.16026 0.16061 0.16111 0.16160 0.16727 0.17918 0.18685 0.21820 0.22135 0.22584 0.24029 0.24789 0.25947 0.27924 0.28179 0.29455 0.30257 0.32097 0.34009 0.34594 0.34655 0.34677 0.34685 0.34746 0.34787 0.34900 0.35106 0.35672 0.35736 0.35781 0.35833 0.36016 0.36383 0.40467 0.43277 0.44490 0.46044 0.47136 0.47834 0.48195 0.50021 0.51157 0.54854 0.61116 1.04164 -1.20541373e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.64852 2.60139 2.28425 2.56497 2.74680 1.90419 2.87238 2.90762 2.90931 2.06455 2.64008 2.64732 2.06682 2.06723 2.06566 2.06817 2.06199 2.06808 2.62708 2.62956 2.04891 2.62788 2.04716 2.63447 2.04862 2.04797 2.06214 2.05846 2.06978 2.05255 2.12302 2.04452 2.09359 1.95206 1.93365 1.88146 1.94523 1.86802 1.87956 2.13532 2.11214 2.03562 1.94647 1.92341 1.94171 1.87666 1.88323 1.89007 1.93355 1.92907 1.92704 1.89294 1.88248 1.89755 2.10651 2.03904 2.13630 2.12782 2.07578 2.07958 2.08942 2.07303 2.12073 2.09360 2.09191 2.09768 2.08355 2.09487 2.10476 2.17310 1.90607 2.20384 1.91076 1.89711 1.95630 1.90237 1.90454 1.89202 -1.37560 1.82016 -0.00394 3.11843 3.04356 -0.11768 0.12628 -3.03496 2.62169 0.54541 -1.54558 -0.75040 -2.82667 1.36552 -2.17806 0.97975 1.92333 -1.20204 -0.12916 3.02865 -1.12903 3.07121 0.97454 1.04633 -1.03661 -3.13328 3.09721 1.01426 -1.08241 1.10970 -0.98899 -3.08920 -1.07594 3.10855 1.00834 -3.11983 1.06467 -1.03555 0.06206 -3.13679 -3.09509 -0.01075 3.13499 -0.00472 0.00873 -3.13099 3.09096 -0.05216 0.00454 -3.13858 -0.00058 3.14061 3.13914 -0.00286 0.00412 3.14110 -3.13591 0.00108 -0.00603 3.14020 3.13597 -0.00099 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00003 -0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00005 -0.00003 -0.00001 -0.00000 0.00000 -0.00009 -0.00008 -0.00023 -0.00018 -0.00007 -0.00002 -0.00004 0.00001 0.00045 0.00044 0.00043 0.00042 0.00041 0.00040 -0.00026 -0.00022 -0.00024 -0.00020 -0.00025 -0.00021 -0.00005 -0.00004 -0.00004 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00005 0.00005 0.00001 0.00001 -0.00005 -0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00011 0.00010 -0.00001 -0.00002 -0.00008 -0.00009 0.00009 0.00007 0.00014 0.00016 0.00015 -0.00003 -0.00001 -0.00002 0.00011 0.00010 0.00011 0.00010 0.00011 0.00010 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 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-0.00014 -0.00011 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 2.64854 2.60140 2.28426 2.56498 2.74681 1.90419 2.87238 2.90762 2.90932 2.06455 2.64009 2.64733 2.06682 2.06723 2.06566 2.06817 2.06199 2.06808 2.62708 2.62957 2.04891 2.62788 2.04716 2.63447 2.04863 2.04797 2.06214 2.05847 2.06978 2.05254 2.12297 2.04455 2.09358 1.95207 1.93365 1.88147 1.94522 1.86803 1.87956 2.13532 2.11215 2.03561 1.94647 1.92341 1.94172 1.87666 1.88323 1.89006 1.93355 1.92908 1.92704 1.89293 1.88248 1.89756 2.10651 2.03904 2.13631 2.12782 2.07579 2.07958 2.08942 2.07303 2.12073 2.09360 2.09191 2.09768 2.08355 2.09487 2.10476 2.17309 1.90609 2.20383 1.91074 1.89715 1.95630 1.90235 1.90454 1.89202 -1.37558 1.82018 -0.00417 3.11823 3.04341 -0.11780 0.12633 -3.03488 2.62228 0.54601 -1.54500 -0.75000 -2.82627 1.36590 -2.17821 0.97963 1.92320 -1.20214 -0.12930 3.02854 -1.12906 3.07118 0.97451 1.04629 -1.03665 -3.13333 3.09716 1.01422 -1.08246 1.10970 -0.98898 -3.08920 -1.07594 3.10856 1.00834 -3.11982 1.06468 -1.03554 0.06207 -3.13677 -3.09510 -0.01076 3.13497 -0.00475 0.00874 -3.13098 3.09096 -0.05216 0.00454 -3.13859 -0.00058 3.14061 3.13914 -0.00286 0.00413 3.14110 -3.13589 0.00108 -0.00604 3.14019 3.13596 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000779 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.432049e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.4015 1.3766 1.2088 1.3573 1.4535 1.0077 1.52 1.5386 1.5395 1.0925 1.3971 1.4009 1.0937 1.0939 1.0931 1.0944 1.0912 1.0944 1.3902 1.3915 1.0842 1.3906 1.0833 1.3941 1.0841 1.0837 1.0912 1.0893 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 117.6025 121.6402 117.1425 119.9541 111.8446 110.79 107.7997 111.4536 107.0299 107.6909 122.3446 121.017 116.6324 111.5244 110.2032 111.2519 107.5248 107.9014 108.2928 110.7844 110.5274 110.4112 108.4574 107.8581 108.7218 120.6943 116.8281 122.4011 121.9152 118.9336 119.1511 119.7152 118.7758 121.5089 119.9542 119.8577 120.1881 119.3787 120.0269 120.5938 124.5092 109.2097 126.2709 109.4784 108.6965 112.0879 108.998 109.122 108.4048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -78.8161 104.2875 -0.2255 178.6731 174.3833 -6.7424 7.2354 -173.8904 150.2116 31.2497 -88.5553 -42.9945 -161.9564 78.2386 -124.7938 56.1356 110.1986 -68.8719 -7.4006 173.5289 -64.6885 175.9676 55.837 59.9505 -59.3933 -179.5239 177.4568 58.1129 -62.0176 63.5811 -56.6649 -176.9981 -61.6471 178.1069 57.7736 -178.7532 61.0009 -59.3324 3.5555 -179.7249 -177.3355 -0.616 179.6219 -0.2707 0.5003 -179.3923 177.099 -2.9885 0.26 -179.8275 -0.0331 179.9438 179.8593 -0.1638 0.2358 179.9719 -179.6741 0.0619 -0.3455 179.92 179.6777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0262093926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 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6.213175 6.872569 6.035561 5.581795 7.569591 6.474617 8.264356 7.786509 3.294743 1.091239 4.802819 7.848484 6.840022 7.010589 7.095478 5.514010 6.014402 8.224127 6.293937 9.328130 8.559212 2.427271 0.000000 3.910339 2.525318 2.077120 5.066270 5.420642 6.380887 4.964476 4.915441 6.664455 5.800505 7.353366 6.980193 2.585586 1.089291 4.289739 7.213332 6.441558 6.742226 5.942689 4.220801 5.048788 7.273970 5.762954 8.362792 7.767882 2.976043 1.775182 0.000000 4.101994 3.294295 2.123614 6.112781 6.140471 7.418346 6.311960 5.260522 7.372283 5.836877 7.808982 7.130331 2.991548 1.095282 5.291047 8.286933 7.616954 7.568406 7.264575 5.576619 6.556020 8.158706 5.471816 8.844173 7.750299 2.653476 1.781432 1.771885 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8807,-.6992,-.8533;-1.6575,-.2544,1.2539;-3.0493,-.2742,-.5646;.6733,1.6992,-.2175;1.216,.2835,-.1097;1.5295,2.5709,-1.1527;.533,2.3383,1.1761;.4335,-.8401,-.3873;2.5354,.0452,.2964;.9271,-2.1356,-.2837;3.0491,-1.2431,.4089;2.2434,-2.342,.1143;-1.8564,-.3998,.0705;-4.2877,-.0778,.1707;-.3246,1.6417,-.6584;2.5383,2.7147,-.7553;1.0765,3.5601,-1.2671;1.6201,2.1184,-2.1435;1.5109,2.4408,1.6566;-.1037,1.7251,1.8158;.0923,3.3368,1.0955;3.1728,.8903,.531;.2692,-2.9644,-.5159;4.0757,-1.3891,.7254;2.6333,-3.3498,.1972;-3.0777,-.518,-1.5419;-4.9847,.5004,-.4382;-4.0684,.477,1.0821;-4.7568,-1.0278,.4485; 0.9864110 0.5124110 0.3895004 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= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 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= 398 RedAO= T EigKep= 1.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 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= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 -5.82619271e-01 1.97486796e-01 -8.07437630e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002202629 0.000104196 -0.012978553 -0.001467666 -0.001331906 0.014927306 0.003852017 -0.000663907 -0.004908393 0.002365076 -0.000073022 -0.001255998 0.000244185 -0.002081106 -0.000527568 -0.001822698 -0.003321404 -0.003042544 0.001451304 -0.002150602 0.004180400 -0.008422693 0.001656030 0.001845352 -0.003832760 -0.003754097 0.001637199 0.002410911 0.004596801 -0.001521738 -0.004960705 0.000342377 0.001451159 -0.001915653 0.005035289 0.000698760 0.004546989 -0.000011735 -0.002851319 0.007362709 -0.001164661 0.003849352 0.001010622 0.001935109 -0.000104007 -0.001525412 0.000113546 0.000888801 0.001021954 -0.001925386 -0.000109451 -0.000104001 0.001202069 -0.001822511 -0.001964847 0.000139885 0.000456966 0.001386108 0.001778453 0.000893680 0.000898609 -0.001948252 -0.000421063 -0.000246503 -0.000602102 0.000135593 0.001640616 -0.000137728 -0.000317345 -0.001521496 0.000236603 0.000547211 -0.000573550 0.001458512 0.000082564 -0.002223327 0.000359599 -0.002243437 0.000856406 -0.001906591 -0.000928083 -0.001665802 0.000044711 0.001798737 0.000996978 0.002069320 -0.000361068 0.014927306 0.003143644 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -633.636041533709 -633.636043261267 -0.000001727558 -633.636043257424 0.000000003844 -633.636043284467 -0.000000027044 -633.636043286075 -0.000000001608 -633.636043286283 -0.000000000208 -633.636043286279 0.000000000005 -633.636043286295 -0.000000000016 -633.636043286307 -0.000000000012 -633.636043286 9 6.309280022270e+02 -3.293009802943e+03 1.120287038899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415230070 LenY= 1415059885 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) PT34238.600S Sat Aug 3 10:46:39 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.058460 -0.255089 -0.301300 0.510703 1.228798 -0.607897 -0.603644 -1.354783 -0.579273 0.601501 -0.103167 -0.209488 -0.207467 -0.228147 0.121673 0.130710 0.136032 0.142867 0.137516 0.166686 0.129231 0.117619 0.115296 0.120788 0.124321 0.265341 0.137217 0.176060 0.146352 -0.00000 -19.17113 -19.10188 -14.35046 -10.32554 -10.23474 -10.21303 -10.18415 -10.17951 -10.17743 -10.17685 -10.17570 -10.17511 -10.15909 -10.15094 -1.11735 -1.02928 -0.94157 -0.86416 -0.80476 -0.76199 -0.73827 -0.71630 -0.68202 -0.63766 -0.62912 -0.59395 -0.57618 -0.55686 -0.50186 -0.49890 -0.49143 -0.46804 -0.46026 -0.44555 -0.44066 -0.43105 -0.42666 -0.42068 -0.41041 -0.40252 -0.38611 -0.38363 -0.37048 -0.36001 -0.33930 -0.33708 -0.32789 -0.31357 -0.29274 -0.27283 -0.25392 -0.24688 -0.01690 -0.01093 -0.00560 0.00754 0.01474 0.01937 0.02763 0.03430 0.03594 0.03725 0.04479 0.05236 0.05387 0.06191 0.06523 0.07012 0.07323 0.07746 0.08745 0.09128 0.09819 0.10291 0.10353 0.11192 0.11494 0.12108 0.12393 0.12527 0.13056 0.13874 0.14190 0.15094 0.15372 0.15697 0.16433 0.16568 0.17641 0.17863 0.18261 0.18646 0.19213 0.19589 0.19897 0.20029 0.20505 0.20805 0.21186 0.21761 0.21845 0.22333 0.22613 0.23162 0.23389 0.23926 0.24290 0.24414 0.24898 0.25612 0.26053 0.26335 0.26730 0.26841 0.27364 0.27859 0.28463 0.28831 0.29743 0.30179 0.30675 0.31160 0.31265 0.32050 0.32778 0.33729 0.34088 0.34885 0.36076 0.36688 0.36976 0.38513 0.38631 0.39461 0.41204 0.42269 0.43297 0.43637 0.44963 0.46154 0.47335 0.47463 0.48538 0.50258 0.52181 0.52456 0.53740 0.53863 0.54191 0.55657 0.56151 0.56229 0.57572 0.57975 0.59227 0.60249 0.60683 0.61829 0.62758 0.63436 0.64429 0.65490 0.65675 0.66670 0.67081 0.67690 0.68409 0.69270 0.69721 0.70595 0.70814 0.71223 0.72183 0.72947 0.73711 0.74529 0.74593 0.76316 0.76568 0.78188 0.78793 0.80004 0.81963 0.83687 0.84245 0.85261 0.85335 0.87251 0.87668 0.89856 0.91241 0.91848 0.92687 0.94259 0.97160 0.98424 1.00489 1.01264 1.03926 1.04149 1.05609 1.06006 1.07570 1.08483 1.10966 1.12353 1.12900 1.13867 1.15420 1.18333 1.20251 1.21965 1.22258 1.25442 1.26089 1.28437 1.29992 1.32862 1.33277 1.35462 1.35597 1.40417 1.43696 1.43994 1.44887 1.45076 1.47673 1.49950 1.50462 1.50764 1.51517 1.52327 1.53622 1.54287 1.54998 1.55292 1.55579 1.57557 1.57764 1.59041 1.61253 1.62008 1.63383 1.63822 1.64992 1.65976 1.67189 1.68793 1.69645 1.70189 1.71201 1.74583 1.74817 1.75885 1.76526 1.76790 1.78348 1.79631 1.81134 1.82709 1.83847 1.85210 1.86962 1.89311 1.90711 1.91163 1.92804 1.93690 1.95716 1.96359 1.97985 1.98379 2.00040 2.00858 2.04214 2.04693 2.06212 2.06932 2.08751 2.10506 2.12465 2.13376 2.15095 2.17606 2.19875 2.24050 2.26440 2.29489 2.30775 2.32591 2.34714 2.37314 2.39680 2.40157 2.40530 2.42150 2.42910 2.44567 2.48362 2.49130 2.51980 2.52975 2.53155 2.54237 2.55177 2.56741 2.58224 2.59258 2.61195 2.62319 2.64731 2.65429 2.68280 2.69513 2.69676 2.70720 2.71634 2.71825 2.73775 2.74932 2.75267 2.76965 2.78166 2.79750 2.81278 2.83021 2.84416 2.87231 2.89151 2.89672 2.91025 2.91620 2.92812 2.93894 2.95170 2.96732 2.99706 2.99942 3.04171 3.07886 3.09191 3.13103 3.13471 3.16535 3.20178 3.22968 3.29218 3.34829 3.36807 3.40652 3.41779 3.43080 3.46833 3.54740 3.57364 3.60042 3.64525 3.68514 3.75016 3.77581 3.78374 3.80462 3.81639 3.85210 3.85790 3.86482 3.95193 4.03759 4.04553 4.09588 4.13553 4.17447 4.21115 4.29788 4.39042 4.80475 4.85091 4.90526 5.11086 5.15881 5.22937 5.44307 5.75835 5.91800 23.58170 23.85382 23.86055 23.91772 23.94203 23.97482 23.97702 23.99620 24.07829 24.10132 24.19762 35.59792 49.95260 50.04032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.085811 -0.256117 -0.299534 0.517984 1.211246 -0.623788 -0.623455 -1.299611 -0.605487 0.605692 -0.100258 -0.223995 -0.178053 -0.232346 0.125478 0.130828 0.136867 0.142823 0.136292 0.175322 0.128891 0.119417 0.117518 0.122706 0.126272 0.267921 0.135016 0.174014 0.154169 -0.00000 -6.27291000e-01 6.51965655e-03 -7.65705974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5944 0.0166 -1.9462 2.5160 -68.5685 -80.4251 -90.0988 0.1676 6.8831 0.8822 11.1290 -0.7276 -10.4014 0.1676 6.8831 0.8822 -69.1043 -17.9029 -10.2122 -3.0503 -7.0729 -3.2164 -14.0467 2.6890 -0.5849 -3.8047 -2192.0933 -1249.5318 -380.1413 0.8656 69.9017 -21.8138 1.4076 19.1731 5.8200 -616.6308 -480.3982 -295.4619 1.9932 7.8167 8.9123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -633.6360433 3.261E-9 2.572E-6 8.1728534,-0.5517412,-7.6211123,0.2568148,-5.2435784,-0.8715187 C01 [X(C11H15N1O2)] 0.6205443 -0.001806 -0.7712092 0.000001370 0.000005654 -0.000008260 -0.000001474 0.000002395 0.000002334 -0.000004068 0.000001920 -0.000003087 -0.000000779 0.000003733 -0.000001276 0.000005240 -0.000005178 -0.000002609 0.000001887 0.000000640 0.000001405 0.000000302 -0.000001623 -0.000002479 -0.000009200 0.000001127 0.000002859 -0.000003942 -0.000001584 0.000000991 0.000000629 0.000001978 0.000000167 -0.000002026 -0.000002565 0.000000923 0.000000273 0.000002416 -0.000000738 0.000006621 -0.000006585 0.000006008 -0.000001313 0.000004922 0.000002593 0.000000906 -0.000000884 0.000000060 -0.000000668 -0.000000634 0.000000122 0.000001126 -0.000001207 -0.000001184 0.000000263 -0.000000195 -0.000001046 -0.000000259 -0.000000451 0.000001054 0.000000669 0.000000596 0.000001373 0.000001054 -0.000000600 -0.000000248 -0.000000700 -0.000001543 -0.000000004 -0.000000489 0.000000020 0.000000429 -0.000001107 -0.000001537 0.000000379 -0.000001306 -0.000000252 0.000000152 0.000003215 0.000000492 -0.000001093 0.000002391 -0.000000739 0.000000760 0.000002003 -0.000000980 0.000000615 -0.000000617 0.000000667 -0.000000199 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8641,.6518,-.8673;1.6695,.2528,1.2383;3.0445,.2815,-.5929;-.6275,-1.7739,-.1867;-1.2024,-.37,-.0922;-1.471,-2.6776,-1.1028;-.4599,-2.3912,1.2136;-.449,.7679,-.3912;-2.5234,-.1574,.3227;-.972,2.0527,-.2998;-3.0663,1.1199,.4234;-2.2893,2.2334,.1074;1.8546,.3874,.0514;4.2936,.1238,.1336;.365,-1.6987,-.6373;-2.4726,-2.8397,-.6945;-.9959,-3.6572,-1.2086;-1.5809,-2.2402,-2.0986;-1.4309,-2.5104,1.7043;.1677,-1.755,1.8396;.0034,-3.3801,1.1419;-3.1387,-1.0141,.5739;-.3359,2.8936,-.5486;-4.0932,1.2459,.7472;-2.702,3.2328,.1808;3.0586,.5131,-1.5734;4.9986,-.4458,-.4741;4.0954,-.4241,1.054;4.7425,1.088,.395; Gaussian 16 GINC-CIBELES21 ALCAMI Optimization Isoprocarb CONF1 gas EM64L-G16RevC.01 81 C1[X(C11H15NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8641,.6518,-.8673;1.6695,.2528,1.2383;3.0445,.2815,-.5929;-.6275,-1.7739,-.1867;-1.2024,-.37,-.0922;-1.471,-2.6776,-1.1028;-.4599,-2.3912,1.2136;-.449,.7679,-.3912;-2.5234,-.1574,.3227;-.972,2.0527,-.2998;-3.0663,1.1199,.4234;-2.2893,2.2334,.1074;1.8546,.3874,.0514;4.2936,.1238,.1336;.365,-1.6987,-.6373;-2.4726,-2.8397,-.6945;-.9959,-3.6572,-1.2086;-1.5809,-2.2402,-2.0986;-1.4309,-2.5104,1.7043;.1677,-1.755,1.8396;.0034,-3.3801,1.1419;-3.1387,-1.0141,.5739;-.3359,2.8936,-.5486;-4.0932,1.2459,.7472;-2.702,3.2328,.1808;3.0586,.5131,-1.5734;4.9986,-.4458,-.4741;4.0954,-.4241,1.054;4.7425,1.088,.395; Optimization Isoprocarb 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 27 28 29 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.4015 1.3766 1.2088 1.3573 1.4535 1.0077 1.52 1.5386 1.5395 1.0925 1.3971 1.4009 1.0937 1.0939 1.0931 1.0944 1.0912 1.0944 1.3902 1.3915 1.0842 1.3906 1.0833 1.3941 1.0841 1.0837 1.0912 1.0893 1.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 117.6025 121.6402 117.1425 119.9541 111.8446 110.79 107.7997 111.4536 107.0299 107.6909 122.3446 121.017 116.6324 111.5244 110.2032 111.2519 107.5248 107.9014 108.2928 110.7844 110.5274 110.4112 108.4574 107.8581 108.7218 120.6943 116.8281 122.4011 121.9152 118.9336 119.1511 119.7152 118.7758 121.5089 119.9542 119.8577 120.1881 119.3787 120.0269 120.5938 124.5092 109.2097 126.2709 109.4784 108.6965 112.0879 108.998 109.122 108.4048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 24 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 -78.8161 104.2875 -0.2255 178.6731 174.3833 -6.7424 7.2354 -173.8904 150.2116 31.2497 -88.5553 -42.9945 -161.9564 78.2386 -124.7938 56.1356 110.1986 -68.8719 -7.4006 173.5289 -64.6885 175.9676 55.837 59.9505 -59.3933 -179.5239 177.4568 58.1129 -62.0176 63.5811 -56.6649 -176.9981 -61.6471 178.1069 57.7736 -178.7532 61.0009 -59.3324 3.5555 -179.7249 -177.3355 -0.616 179.6219 -0.2707 0.5003 -179.3923 177.099 -2.9885 0.26 -179.8275 -0.0331 179.9438 179.8593 -0.1638 0.2358 179.9719 -179.6741 0.0619 -0.3455 179.92 179.6777 -0.0568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00236 0.00238 0.00302 0.00362 0.00644 0.01372 0.01704 0.01712 0.01758 0.02058 0.02168 0.02387 0.02444 0.02704 0.02882 0.03367 0.04295 0.04537 0.04561 0.04670 0.04698 0.04801 0.05309 0.06099 0.06188 0.08077 0.10894 0.11497 0.11578 0.11962 0.12150 0.12297 0.12495 0.13015 0.13391 0.13481 0.14719 0.15247 0.17199 0.17338 0.17364 0.18119 0.18595 0.19206 0.19494 0.19604 0.20645 0.21476 0.22519 0.24427 0.27818 0.27902 0.28794 0.30986 0.32418 0.32777 0.32918 0.33074 0.33176 0.33495 0.33790 0.34085 0.34143 0.34397 0.34603 0.35563 0.35613 0.35687 0.36020 0.36470 0.37701 0.41154 0.42070 0.45202 0.46629 0.47385 0.49625 0.50483 0.52501 0.84706 Angle between quadratic step and forces= 80.94 degrees. 1 2 0.00016721 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.64852 2.60139 2.28425 2.56497 2.74680 1.90419 2.87238 2.90762 2.90931 2.06455 2.64008 2.64732 2.06682 2.06723 2.06566 2.06817 2.06199 2.06808 2.62708 2.62956 2.04891 2.62788 2.04716 2.63447 2.04862 2.04797 2.06214 2.05846 2.06978 2.05255 2.12302 2.04452 2.09359 1.95206 1.93365 1.88146 1.94523 1.86802 1.87956 2.13532 2.11214 2.03562 1.94647 1.92341 1.94171 1.87666 1.88323 1.89007 1.93355 1.92907 1.92704 1.89294 1.88248 1.89755 2.10651 2.03904 2.13630 2.12782 2.07578 2.07958 2.08942 2.07303 2.12073 2.09360 2.09191 2.09768 2.08355 2.09487 2.10476 2.17310 1.90607 2.20384 1.91076 1.89711 1.95630 1.90237 1.90454 1.89202 -1.37560 1.82016 -0.00394 3.11843 3.04356 -0.11768 0.12628 -3.03496 2.62169 0.54541 -1.54558 -0.75040 -2.82667 1.36552 -2.17806 0.97975 1.92333 -1.20204 -0.12916 3.02865 -1.12903 3.07121 0.97454 1.04633 -1.03661 -3.13328 3.09721 1.01426 -1.08241 1.10970 -0.98899 -3.08920 -1.07594 3.10855 1.00834 -3.11983 1.06467 -1.03555 0.06206 -3.13679 -3.09509 -0.01075 3.13499 -0.00472 0.00873 -3.13099 3.09096 -0.05216 0.00454 -3.13858 -0.00058 3.14061 3.13914 -0.00286 0.00412 3.14110 -3.13591 0.00108 -0.00603 3.14020 3.13597 -0.00099 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00000 0.00000 0.00002 0.00000 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00004 0.00003 -0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00000 0.00001 0.00007 0.00006 -0.00032 -0.00029 -0.00018 -0.00014 0.00002 0.00005 0.00048 0.00050 0.00047 0.00028 0.00030 0.00027 -0.00014 -0.00011 -0.00012 -0.00009 -0.00013 -0.00010 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00000 0.00000 0.00002 0.00000 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00004 0.00003 -0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00000 0.00001 0.00007 0.00006 -0.00032 -0.00029 -0.00018 -0.00014 0.00002 0.00005 0.00048 0.00050 0.00047 0.00028 0.00030 0.00027 -0.00014 -0.00011 -0.00012 -0.00009 -0.00013 -0.00010 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 2.64855 2.60142 2.28425 2.56497 2.74681 1.90419 2.87238 2.90762 2.90932 2.06455 2.64009 2.64734 2.06682 2.06723 2.06566 2.06817 2.06199 2.06808 2.62708 2.62956 2.04891 2.62788 2.04716 2.63448 2.04863 2.04797 2.06215 2.05847 2.06978 2.05253 2.12298 2.04455 2.09357 1.95206 1.93365 1.88147 1.94522 1.86802 1.87956 2.13533 2.11214 2.03561 1.94647 1.92341 1.94172 1.87666 1.88323 1.89006 1.93355 1.92908 1.92704 1.89292 1.88248 1.89755 2.10650 2.03904 2.13631 2.12782 2.07579 2.07958 2.08942 2.07303 2.12074 2.09360 2.09191 2.09768 2.08355 2.09487 2.10476 2.17309 1.90608 2.20384 1.91074 1.89714 1.95631 1.90235 1.90454 1.89203 -1.37553 1.82023 -0.00426 3.11815 3.04338 -0.11782 0.12630 -3.03491 2.62216 0.54591 -1.54511 -0.75011 -2.82637 1.36579 -2.17820 0.97964 1.92321 -1.20214 -0.12929 3.02855 -1.12907 3.07118 0.97450 1.04629 -1.03666 -3.13333 3.09715 1.01421 -1.08247 1.10970 -0.98897 -3.08919 -1.07594 3.10857 1.00835 -3.11982 1.06469 -1.03553 0.06207 -3.13677 -3.09511 -0.01076 3.13498 -0.00474 0.00874 -3.13098 3.09097 -0.05216 0.00454 -3.13859 -0.00058 3.14062 3.13914 -0.00286 0.00413 3.14111 -3.13589 0.00109 -0.00604 3.14019 3.13595 -0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000667 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.874211e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.4015 1.3766 1.2088 1.3573 1.4535 1.0077 1.52 1.5386 1.5395 1.0925 1.3971 1.4009 1.0937 1.0939 1.0931 1.0944 1.0912 1.0944 1.3902 1.3915 1.0842 1.3906 1.0833 1.3941 1.0841 1.0837 1.0912 1.0893 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 117.6025 121.6402 117.1425 119.9541 111.8446 110.79 107.7997 111.4536 107.0299 107.6909 122.3446 121.017 116.6324 111.5244 110.2032 111.2519 107.5248 107.9014 108.2928 110.7844 110.5274 110.4112 108.4574 107.8581 108.7218 120.6943 116.8281 122.4011 121.9152 118.9336 119.1511 119.7152 118.7758 121.5089 119.9542 119.8577 120.1881 119.3787 120.0269 120.5938 124.5092 109.2097 126.2709 109.4784 108.6965 112.0879 108.998 109.122 108.4048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -78.8161 104.2875 -0.2255 178.6731 174.3833 -6.7424 7.2354 -173.8904 150.2116 31.2497 -88.5553 -42.9945 -161.9564 78.2386 -124.7938 56.1356 110.1986 -68.8719 -7.4006 173.5289 -64.6885 175.9676 55.837 59.9505 -59.3933 -179.5239 177.4568 58.1129 -62.0176 63.5811 -56.6649 -176.9981 -61.6471 178.1069 57.7736 -178.7532 61.0009 -59.3324 3.5555 -179.7249 -177.3355 -0.616 179.6219 -0.2707 0.5003 -179.3923 177.099 -2.9885 0.26 -179.8275 -0.0331 179.9438 179.8593 -0.1638 0.2358 179.9719 -179.6741 0.0619 -0.3455 179.92 179.6777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 908.1851972115 29 29 29 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 -0.0264786812 0.000000 2.289451 0.000000 2.228655 2.290143 0.000000 2.927797 3.378529 4.227638 0.000000 2.432102 3.225812 4.325650 1.520000 0.000000 4.073439 4.891944 5.422743 1.538648 2.533434 0.000000 3.917060 3.394995 4.763154 1.539541 2.518293 2.543698 0.000000 1.401537 2.721931 3.533009 2.556257 1.397072 3.663601 3.543425 0.000000 3.680490 4.311283 5.659760 2.543113 1.400903 3.080743 3.168916 2.380964 0.000000 2.378155 3.547229 4.399493 3.843779 2.442511 4.823840 4.722449 1.390189 2.771113 0.000000 4.163276 4.883020 6.251250 3.833329 2.441296 4.392585 4.443648 2.763647 1.391504 2.404049 0.000000 3.659938 4.568797 5.722780 4.348201 2.828258 5.123633 5.094891 2.404783 2.411848 1.390614 1.394100 0.000000 1.376595 1.208776 1.357324 3.299780 3.152652 4.667554 3.798485 2.376382 4.420086 3.299368 4.988979 4.536782 0.000000 3.611404 2.850039 1.453543 5.283981 5.522707 6.527420 5.485178 4.814829 6.825408 5.624464 7.432640 6.912702 2.454596 0.000000 2.413953 3.004758 3.332156 1.092510 2.125853 2.132051 2.141495 2.609111 3.411785 3.996857 4.565471 4.802244 2.654327 4.398874 0.000000 4.832631 5.518791 6.339652 2.190548 2.841801 1.093713 2.809508 4.147519 2.869210 5.132628 4.157012 5.139385 5.449370 7.433029 3.058929 0.000000 4.705670 5.327274 5.675977 2.174096 3.477724 1.093931 2.785174 4.533043 4.114263 5.781835 5.456259 6.172837 5.106027 6.638941 2.452275 1.764493 0.000000 3.982143 5.283460 5.479073 2.186680 2.768816 1.093098 3.500021 3.639312 3.330030 4.694184 4.456101 5.037952 4.830018 6.714197 2.492925 1.768061 1.772623 0.000000 4.677523 4.179089 5.753300 2.182602 2.803669 2.812357 1.094428 4.012753 2.939185 5.004862 4.182582 5.078410 4.682246 6.494245 3.060543 2.635882 3.160601 3.815374 0.000000 3.688531 2.578418 4.282540 2.176907 2.743615 3.492121 1.091156 3.423782 3.477909 4.513866 4.553019 4.994526 3.260861 4.843841 2.485462 3.817101 3.776802 4.336209 1.773290 0.000000 4.586276 3.997915 5.066028 2.177854 3.469511 2.776025 1.094380 4.445341 4.176355 5.704864 5.494500 6.151286 4.337074 5.630208 2.474521 3.129731 2.569074 3.782849 1.769188 1.776194 0.000000 4.568834 5.016467 6.424308 2.731703 2.146573 2.891316 3.079236 3.367664 1.084234 3.855284 2.140487 3.388977 5.212450 7.531723 3.769801 2.320693 3.841260 3.327513 2.536342 3.617100 3.974099 0.000000 2.562605 3.766722 4.272270 4.690579 3.407379 5.712562 5.572270 2.134510 3.853948 1.083313 3.397947 2.163800 3.382129 5.437735 4.646353 6.120288 6.616937 5.505274 5.956265 5.250401 6.506306 4.938168 0.000000 5.247296 5.868219 7.326192 4.690718 3.416522 5.068704 5.162080 3.847678 2.147916 3.389595 1.084086 2.153756 6.049542 8.483719 5.519335 4.625695 6.120376 5.153926 4.702452 5.324872 6.191750 2.459370 4.302513 0.000000 4.525136 5.395223 6.506272 5.431938 3.911987 6.172134 6.141937 3.388054 3.397829 2.148623 2.157749 1.083738 5.373552 7.655463 5.864790 6.139572 7.232799 6.033743 6.076205 5.988748 7.209250 4.287305 2.499140 2.490793 0.000000 2.309520 3.146951 1.007651 4.554162 4.596730 5.560524 5.346277 3.710252 5.933292 4.498685 6.470717 5.863852 2.026228 2.142610 3.608915 6.527523 5.827777 5.420444 6.327735 5.015023 5.644822 6.734217 4.270779 7.554524 6.607486 0.000000 4.295783 3.808305 2.088397 5.787816 6.213175 6.872569 6.035561 5.581795 7.569591 6.474617 8.264356 7.786509 3.294743 1.091239 4.802819 7.848484 6.840022 7.010589 7.095478 5.514010 6.014402 8.224127 6.293937 9.328130 8.559212 2.427271 0.000000 3.910339 2.525318 2.077120 5.066270 5.420642 6.380887 4.964476 4.915441 6.664455 5.800505 7.353366 6.980193 2.585586 1.089291 4.289739 7.213332 6.441558 6.742226 5.942689 4.220801 5.048788 7.273970 5.762954 8.362792 7.767882 2.976043 1.775182 0.000000 4.101994 3.294295 2.123614 6.112781 6.140471 7.418346 6.311960 5.260522 7.372283 5.836877 7.808982 7.130331 2.991548 1.095282 5.291047 8.286933 7.616954 7.568406 7.264575 5.576619 6.556020 8.158706 5.471816 8.844173 7.750299 2.653476 1.781432 1.771885 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8807,-.6992,-.8533;-1.6575,-.2544,1.2539;-3.0493,-.2742,-.5646;.6733,1.6992,-.2175;1.216,.2835,-.1097;1.5295,2.5709,-1.1527;.533,2.3383,1.1761;.4335,-.8401,-.3873;2.5354,.0452,.2964;.9271,-2.1356,-.2837;3.0491,-1.2431,.4089;2.2434,-2.342,.1143;-1.8564,-.3998,.0705;-4.2877,-.0778,.1707;-.3246,1.6417,-.6584;2.5383,2.7147,-.7553;1.0765,3.5601,-1.2671;1.6201,2.1184,-2.1435;1.5109,2.4408,1.6566;-.1037,1.7251,1.8158;.0923,3.3368,1.0955;3.1728,.8903,.531;.2692,-2.9644,-.5159;4.0757,-1.3891,.7254;2.6333,-3.3498,.1972;-3.0777,-.518,-1.5419;-4.9847,.5004,-.4382;-4.0684,.477,1.0821;-4.7568,-1.0278,.4485; 0.9864110 0.5124110 0.3895004 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= 398 RedAO= T EigKep= 1.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 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= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.636043286223 -633.636043286 1 6.309280017643e+02 -3.293009804721e+03 1.120287041140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415230070 LenY= 1415059885 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8972 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 87 IRICut= 217 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.65% of shell-pairs survive, threshold= 0.20 IRatSp=86. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.00D-14 1.11D-09 XBig12= 1.48D+02 4.69D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.00D-14 1.11D-09 XBig12= 3.28D+01 1.19D+00. 87 vectors produced by pass 2 Test12= 2.00D-14 1.11D-09 XBig12= 2.44D-01 5.32D-02. 87 vectors produced by pass 3 Test12= 2.00D-14 1.11D-09 XBig12= 1.11D-03 4.18D-03. 87 vectors produced by pass 4 Test12= 2.00D-14 1.11D-09 XBig12= 2.69D-06 1.73D-04. 71 vectors produced by pass 5 Test12= 2.00D-14 1.11D-09 XBig12= 3.51D-09 5.34D-06. 21 vectors produced by pass 6 Test12= 2.00D-14 1.11D-09 XBig12= 3.93D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.00D-14 1.11D-09 XBig12= 4.38D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 530 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.444 -6.951 152.335 8.669 1.288 108.574 232.074 -5.070 222.022 24.153 4.833 173.203 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12590.600S Sat Aug 3 11:13:06 2024 -19.17113 -19.10188 -14.35046 -10.32554 -10.23474 -10.21303 -10.18415 -10.17951 -10.17743 -10.17685 -10.17570 -10.17511 -10.15909 -10.15094 -1.11735 -1.02928 -0.94157 -0.86416 -0.80476 -0.76199 -0.73827 -0.71630 -0.68202 -0.63766 -0.62912 -0.59395 -0.57618 -0.55686 -0.50186 -0.49890 -0.49143 -0.46804 -0.46026 -0.44555 -0.44066 -0.43105 -0.42666 -0.42068 -0.41041 -0.40252 -0.38611 -0.38363 -0.37048 -0.36001 -0.33930 -0.33708 -0.32789 -0.31357 -0.29274 -0.27283 -0.25392 -0.24688 -0.01690 -0.01093 -0.00560 0.00754 0.01474 0.01937 0.02763 0.03430 0.03594 0.03725 0.04479 0.05236 0.05387 0.06191 0.06523 0.07012 0.07323 0.07746 0.08745 0.09128 0.09819 0.10291 0.10353 0.11192 0.11494 0.12108 0.12393 0.12527 0.13056 0.13874 0.14190 0.15094 0.15372 0.15697 0.16433 0.16568 0.17641 0.17863 0.18261 0.18646 0.19213 0.19589 0.19897 0.20029 0.20505 0.20805 0.21186 0.21761 0.21845 0.22333 0.22613 0.23162 0.23389 0.23926 0.24290 0.24414 0.24898 0.25612 0.26053 0.26335 0.26730 0.26841 0.27364 0.27859 0.28463 0.28831 0.29743 0.30179 0.30675 0.31160 0.31265 0.32050 0.32778 0.33729 0.34088 0.34885 0.36076 0.36688 0.36976 0.38513 0.38631 0.39461 0.41204 0.42269 0.43297 0.43637 0.44963 0.46154 0.47335 0.47463 0.48538 0.50258 0.52181 0.52456 0.53740 0.53863 0.54191 0.55657 0.56151 0.56229 0.57572 0.57975 0.59227 0.60249 0.60683 0.61829 0.62758 0.63436 0.64429 0.65490 0.65675 0.66670 0.67081 0.67690 0.68409 0.69270 0.69721 0.70595 0.70814 0.71223 0.72183 0.72947 0.73711 0.74529 0.74593 0.76316 0.76568 0.78188 0.78793 0.80004 0.81963 0.83687 0.84245 0.85261 0.85335 0.87251 0.87668 0.89856 0.91241 0.91848 0.92687 0.94259 0.97160 0.98424 1.00489 1.01264 1.03926 1.04149 1.05609 1.06006 1.07570 1.08483 1.10966 1.12353 1.12900 1.13867 1.15420 1.18333 1.20251 1.21965 1.22258 1.25442 1.26089 1.28437 1.29992 1.32862 1.33277 1.35462 1.35597 1.40417 1.43696 1.43994 1.44887 1.45076 1.47673 1.49950 1.50462 1.50764 1.51517 1.52327 1.53622 1.54287 1.54998 1.55292 1.55579 1.57557 1.57764 1.59041 1.61253 1.62008 1.63383 1.63822 1.64992 1.65976 1.67189 1.68793 1.69645 1.70189 1.71201 1.74583 1.74817 1.75885 1.76526 1.76790 1.78348 1.79631 1.81134 1.82709 1.83847 1.85210 1.86962 1.89311 1.90711 1.91163 1.92804 1.93690 1.95716 1.96359 1.97985 1.98379 2.00040 2.00858 2.04214 2.04693 2.06212 2.06932 2.08751 2.10506 2.12465 2.13376 2.15095 2.17606 2.19875 2.24050 2.26440 2.29489 2.30775 2.32591 2.34714 2.37314 2.39680 2.40157 2.40530 2.42150 2.42910 2.44567 2.48362 2.49130 2.51980 2.52975 2.53155 2.54237 2.55177 2.56741 2.58224 2.59258 2.61195 2.62319 2.64731 2.65429 2.68280 2.69513 2.69676 2.70720 2.71634 2.71825 2.73775 2.74932 2.75267 2.76965 2.78166 2.79750 2.81278 2.83021 2.84416 2.87231 2.89151 2.89672 2.91025 2.91620 2.92812 2.93894 2.95170 2.96732 2.99706 2.99942 3.04171 3.07886 3.09191 3.13103 3.13471 3.16535 3.20178 3.22968 3.29218 3.34829 3.36807 3.40652 3.41779 3.43080 3.46833 3.54740 3.57364 3.60042 3.64525 3.68514 3.75016 3.77581 3.78374 3.80462 3.81639 3.85210 3.85790 3.86482 3.95193 4.03759 4.04553 4.09588 4.13553 4.17447 4.21115 4.29788 4.39042 4.80475 4.85091 4.90526 5.11086 5.15881 5.22937 5.44307 5.75835 5.91800 23.58170 23.85382 23.86055 23.91772 23.94203 23.97482 23.97702 23.99620 24.07829 24.10132 24.19762 35.59792 49.95260 50.04032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.085811 -0.256116 -0.299534 0.517984 1.211246 -0.623788 -0.623455 -1.299611 -0.605487 0.605692 -0.100258 -0.223995 -0.178053 -0.232346 0.125478 0.130828 0.136867 0.142823 0.136292 0.175322 0.128891 0.119417 0.117518 0.122706 0.126272 0.267921 0.135016 0.174014 0.154169 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 O O N C C C C C C C C C C C -0.085811 -0.256116 -0.031613 0.643462 1.211246 -0.213271 -0.182951 -1.299611 -0.486070 0.723210 0.022448 -0.097723 -0.178053 0.230853 0.00000 -6.27291128e-01 6.52000486e-03 -7.65705902e-01 1.69443902e+02 -6.95055038e+00 1.52335280e+02 8.66897847e+00 1.28795354e+00 1.08574285e+02 -4.6307 -2.4917 0.0007 0.0008 0.0010 2.7715 41.7821 44.4036 60.5406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7787 44.4005 60.5402 78.9651 86.8859 119.3077 129.0408 208.6954 224.5891 248.5491 269.2091 277.8769 295.1437 357.3899 375.4297 418.9597 469.7275 496.3157 523.4131 564.3715 577.1149 632.8371 701.9978 739.7984 763.8290 770.7854 786.6989 846.3754 881.9512 903.8715 941.7477 947.4772 964.0232 971.3153 992.4693 1053.0437 1091.4078 1101.0262 1122.1909 1125.8741 1148.8184 1177.9765 1186.5744 1193.0728 1205.7516 1228.6821 1253.9666 1301.9501 1319.5261 1346.8460 1396.4734 1403.2561 1423.9082 1456.4459 1481.1234 1489.5961 1490.9318 1493.2328 1505.7017 1506.4910 1511.8816 1523.4764 1557.3061 1620.4926 1648.0351 1799.7119 3017.2093 3017.9794 3021.6452 3052.8937 3076.5424 3087.4904 3088.6993 3092.5203 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8641,.6518,-.8673;1.6695,.2528,1.2383;3.0445,.2815,-.5929;-.6275,-1.7739,-.1867;-1.2024,-.37,-.0922;-1.471,-2.6776,-1.1028;-.4599,-2.3912,1.2136;-.449,.7679,-.3912;-2.5234,-.1574,.3227;-.972,2.0527,-.2998;-3.0663,1.1199,.4234;-2.2893,2.2334,.1074;1.8546,.3874,.0514;4.2936,.1238,.1336;.365,-1.6987,-.6373;-2.4726,-2.8397,-.6945;-.9959,-3.6572,-1.2086;-1.5809,-2.2402,-2.0986;-1.4309,-2.5104,1.7043;.1677,-1.755,1.8396;.0034,-3.3801,1.1419;-3.1387,-1.0141,.5739;-.3359,2.8936,-.5486;-4.0932,1.2459,.7472;-2.702,3.2328,.1808;3.0586,.5131,-1.5734;4.9986,-.4458,-.4741;4.0954,-.4241,1.054;4.7425,1.088,.395; 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 Isoprocarb 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 27 28 29 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 908.1851972115 29 29 29 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 -0.0264786812 0.000000 2.289451 0.000000 2.228655 2.290143 0.000000 2.927797 3.378529 4.227638 0.000000 2.432102 3.225812 4.325650 1.520000 0.000000 4.073439 4.891944 5.422743 1.538648 2.533434 0.000000 3.917060 3.394995 4.763154 1.539541 2.518293 2.543698 0.000000 1.401537 2.721931 3.533009 2.556257 1.397072 3.663601 3.543425 0.000000 3.680490 4.311283 5.659760 2.543113 1.400903 3.080743 3.168916 2.380964 0.000000 2.378155 3.547229 4.399493 3.843779 2.442511 4.823840 4.722449 1.390189 2.771113 0.000000 4.163276 4.883020 6.251250 3.833329 2.441296 4.392585 4.443648 2.763647 1.391504 2.404049 0.000000 3.659938 4.568797 5.722780 4.348201 2.828258 5.123633 5.094891 2.404783 2.411848 1.390614 1.394100 0.000000 1.376595 1.208776 1.357324 3.299780 3.152652 4.667554 3.798485 2.376382 4.420086 3.299368 4.988979 4.536782 0.000000 3.611404 2.850039 1.453543 5.283981 5.522707 6.527420 5.485178 4.814829 6.825408 5.624464 7.432640 6.912702 2.454596 0.000000 2.413953 3.004758 3.332156 1.092510 2.125853 2.132051 2.141495 2.609111 3.411785 3.996857 4.565471 4.802244 2.654327 4.398874 0.000000 4.832631 5.518791 6.339652 2.190548 2.841801 1.093713 2.809508 4.147519 2.869210 5.132628 4.157012 5.139385 5.449370 7.433029 3.058929 0.000000 4.705670 5.327274 5.675977 2.174096 3.477724 1.093931 2.785174 4.533043 4.114263 5.781835 5.456259 6.172837 5.106027 6.638941 2.452275 1.764493 0.000000 3.982143 5.283460 5.479073 2.186680 2.768816 1.093098 3.500021 3.639312 3.330030 4.694184 4.456101 5.037952 4.830018 6.714197 2.492925 1.768061 1.772623 0.000000 4.677523 4.179089 5.753300 2.182602 2.803669 2.812357 1.094428 4.012753 2.939185 5.004862 4.182582 5.078410 4.682246 6.494245 3.060543 2.635882 3.160601 3.815374 0.000000 3.688531 2.578418 4.282540 2.176907 2.743615 3.492121 1.091156 3.423782 3.477909 4.513866 4.553019 4.994526 3.260861 4.843841 2.485462 3.817101 3.776802 4.336209 1.773290 0.000000 4.586276 3.997915 5.066028 2.177854 3.469511 2.776025 1.094380 4.445341 4.176355 5.704864 5.494500 6.151286 4.337074 5.630208 2.474521 3.129731 2.569074 3.782849 1.769188 1.776194 0.000000 4.568834 5.016467 6.424308 2.731703 2.146573 2.891316 3.079236 3.367664 1.084234 3.855284 2.140487 3.388977 5.212450 7.531723 3.769801 2.320693 3.841260 3.327513 2.536342 3.617100 3.974099 0.000000 2.562605 3.766722 4.272270 4.690579 3.407379 5.712562 5.572270 2.134510 3.853948 1.083313 3.397947 2.163800 3.382129 5.437735 4.646353 6.120288 6.616937 5.505274 5.956265 5.250401 6.506306 4.938168 0.000000 5.247296 5.868219 7.326192 4.690718 3.416522 5.068704 5.162080 3.847678 2.147916 3.389595 1.084086 2.153756 6.049542 8.483719 5.519335 4.625695 6.120376 5.153926 4.702452 5.324872 6.191750 2.459370 4.302513 0.000000 4.525136 5.395223 6.506272 5.431938 3.911987 6.172134 6.141937 3.388054 3.397829 2.148623 2.157749 1.083738 5.373552 7.655463 5.864790 6.139572 7.232799 6.033743 6.076205 5.988748 7.209250 4.287305 2.499140 2.490793 0.000000 2.309520 3.146951 1.007651 4.554162 4.596730 5.560524 5.346277 3.710252 5.933292 4.498685 6.470717 5.863852 2.026228 2.142610 3.608915 6.527523 5.827777 5.420444 6.327735 5.015023 5.644822 6.734217 4.270779 7.554524 6.607486 0.000000 4.295783 3.808305 2.088397 5.787816 6.213175 6.872569 6.035561 5.581795 7.569591 6.474617 8.264356 7.786509 3.294743 1.091239 4.802819 7.848484 6.840022 7.010589 7.095478 5.514010 6.014402 8.224127 6.293937 9.328130 8.559212 2.427271 0.000000 3.910339 2.525318 2.077120 5.066270 5.420642 6.380887 4.964476 4.915441 6.664455 5.800505 7.353366 6.980193 2.585586 1.089291 4.289739 7.213332 6.441558 6.742226 5.942689 4.220801 5.048788 7.273970 5.762954 8.362792 7.767882 2.976043 1.775182 0.000000 4.101994 3.294295 2.123614 6.112781 6.140471 7.418346 6.311960 5.260522 7.372283 5.836877 7.808982 7.130331 2.991548 1.095282 5.291047 8.286933 7.616954 7.568406 7.264575 5.576619 6.556020 8.158706 5.471816 8.844173 7.750299 2.653476 1.781432 1.771885 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8807,-.6992,-.8533;-1.6575,-.2544,1.2539;-3.0493,-.2742,-.5646;.6733,1.6992,-.2175;1.216,.2835,-.1097;1.5295,2.5709,-1.1527;.533,2.3383,1.1761;.4335,-.8401,-.3873;2.5354,.0452,.2964;.9271,-2.1356,-.2837;3.0491,-1.2431,.4089;2.2434,-2.342,.1143;-1.8564,-.3998,.0705;-4.2877,-.0778,.1707;-.3246,1.6417,-.6584;2.5383,2.7147,-.7553;1.0765,3.5601,-1.2671;1.6201,2.1184,-2.1435;1.5109,2.4408,1.6566;-.1037,1.7251,1.8158;.0923,3.3368,1.0955;3.1728,.8903,.531;.2692,-2.9644,-.5159;4.0757,-1.3891,.7254;2.6333,-3.3498,.1972;-3.0777,-.518,-1.5419;-4.9847,.5004,-.4382;-4.0684,.477,1.0821;-4.7568,-1.0278,.4485; 0.9864110 0.5124110 0.3895004 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= 398 RedAO= T EigKep= 1.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 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= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.636043286264 -633.636043286 1 6.309280025952e+02 -3.293009804697e+03 1.120287040286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415230070 LenY= 1415059885 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. PT103.100S Sat Aug 3 11:13:19 2024 -19.17113 -19.10188 -14.35046 -10.32554 -10.23474 -10.21303 -10.18415 -10.17951 -10.17743 -10.17685 -10.17570 -10.17511 -10.15909 -10.15094 -1.11735 -1.02928 -0.94157 -0.86416 -0.80476 -0.76199 -0.73827 -0.71630 -0.68202 -0.63766 -0.62912 -0.59395 -0.57618 -0.55686 -0.50186 -0.49890 -0.49143 -0.46804 -0.46026 -0.44555 -0.44066 -0.43105 -0.42666 -0.42068 -0.41041 -0.40252 -0.38611 -0.38363 -0.37048 -0.36001 -0.33930 -0.33708 -0.32789 -0.31357 -0.29274 -0.27283 -0.25392 -0.24688 -0.01690 -0.01093 -0.00560 0.00754 0.01474 0.01937 0.02763 0.03430 0.03594 0.03725 0.04479 0.05236 0.05387 0.06191 0.06523 0.07012 0.07323 0.07746 0.08745 0.09128 0.09819 0.10291 0.10353 0.11192 0.11494 0.12108 0.12393 0.12527 0.13056 0.13874 0.14190 0.15094 0.15372 0.15697 0.16433 0.16568 0.17641 0.17863 0.18261 0.18646 0.19213 0.19589 0.19897 0.20029 0.20505 0.20805 0.21186 0.21761 0.21845 0.22333 0.22613 0.23162 0.23389 0.23926 0.24290 0.24414 0.24898 0.25612 0.26053 0.26335 0.26730 0.26841 0.27364 0.27859 0.28463 0.28831 0.29743 0.30179 0.30675 0.31160 0.31265 0.32050 0.32778 0.33729 0.34088 0.34885 0.36076 0.36688 0.36976 0.38513 0.38631 0.39461 0.41204 0.42269 0.43297 0.43637 0.44963 0.46154 0.47335 0.47463 0.48538 0.50258 0.52181 0.52456 0.53740 0.53863 0.54191 0.55657 0.56151 0.56229 0.57572 0.57975 0.59227 0.60249 0.60683 0.61829 0.62758 0.63436 0.64429 0.65490 0.65675 0.66670 0.67081 0.67690 0.68409 0.69270 0.69721 0.70595 0.70814 0.71223 0.72183 0.72947 0.73711 0.74529 0.74593 0.76316 0.76568 0.78188 0.78793 0.80004 0.81963 0.83687 0.84245 0.85261 0.85335 0.87251 0.87668 0.89856 0.91241 0.91848 0.92687 0.94259 0.97160 0.98424 1.00489 1.01264 1.03926 1.04149 1.05609 1.06006 1.07570 1.08483 1.10966 1.12353 1.12900 1.13867 1.15420 1.18333 1.20251 1.21965 1.22258 1.25442 1.26089 1.28437 1.29992 1.32862 1.33277 1.35462 1.35597 1.40417 1.43696 1.43994 1.44887 1.45076 1.47673 1.49950 1.50462 1.50764 1.51517 1.52327 1.53622 1.54287 1.54998 1.55292 1.55579 1.57557 1.57764 1.59041 1.61253 1.62008 1.63383 1.63822 1.64992 1.65976 1.67189 1.68793 1.69645 1.70189 1.71201 1.74583 1.74817 1.75885 1.76526 1.76790 1.78348 1.79631 1.81134 1.82709 1.83847 1.85210 1.86962 1.89311 1.90711 1.91163 1.92804 1.93690 1.95716 1.96359 1.97985 1.98379 2.00040 2.00858 2.04214 2.04693 2.06212 2.06932 2.08751 2.10506 2.12465 2.13376 2.15095 2.17606 2.19875 2.24050 2.26440 2.29489 2.30775 2.32591 2.34714 2.37314 2.39680 2.40157 2.40530 2.42150 2.42910 2.44567 2.48362 2.49130 2.51980 2.52975 2.53155 2.54237 2.55177 2.56741 2.58224 2.59258 2.61195 2.62319 2.64731 2.65429 2.68280 2.69513 2.69676 2.70720 2.71634 2.71825 2.73775 2.74932 2.75267 2.76965 2.78166 2.79750 2.81278 2.83021 2.84416 2.87231 2.89151 2.89672 2.91025 2.91620 2.92812 2.93894 2.95170 2.96732 2.99706 2.99942 3.04171 3.07886 3.09191 3.13103 3.13471 3.16535 3.20178 3.22968 3.29218 3.34829 3.36807 3.40652 3.41779 3.43080 3.46833 3.54740 3.57364 3.60042 3.64525 3.68514 3.75016 3.77581 3.78374 3.80462 3.81639 3.85210 3.85790 3.86482 3.95193 4.03759 4.04553 4.09588 4.13553 4.17447 4.21115 4.29788 4.39042 4.80475 4.85091 4.90526 5.11086 5.15881 5.22937 5.44307 5.75835 5.91800 23.58170 23.85382 23.86055 23.91772 23.94203 23.97482 23.97702 23.99620 24.07829 24.10132 24.19762 35.59792 49.95260 50.04032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.085811 -0.256117 -0.299534 0.517984 1.211246 -0.623788 -0.623455 -1.299611 -0.605487 0.605692 -0.100258 -0.223995 -0.178053 -0.232346 0.125478 0.130828 0.136867 0.142823 0.136292 0.175322 0.128891 0.119417 0.117518 0.122706 0.126272 0.267921 0.135016 0.174014 0.154169 -0.00000 -1.5944 0.0166 -1.9462 2.5160 -68.5685 -80.4251 -90.0988 0.1676 6.8831 0.8822 11.1290 -0.7276 -10.4014 0.1676 6.8831 0.8822 -69.1043 -17.9029 -10.2122 -3.0502 -7.0729 -3.2164 -14.0467 2.6890 -0.5849 -3.8047 -2192.0933 -1249.5318 -380.1413 0.8656 69.9017 -21.8138 1.4076 19.1731 5.8200 -616.6307 -480.3982 -295.4619 1.9932 7.8167 8.9123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 ALCAMI 2024-08-03T00:00:00.000 0 Wavefunction Isoprocarb CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6360433 RMSD=4.904e-09 Dipole=0.6205444,-0.0018057,-0.7712091 Quadrupole=8.1728539,-0.5517402,-7.6211137,0.2568132,-5.2435787,-0.8715185 PG=C01 [X(C11H15N1O2)] 0 0.86405482 0.6518256487 -0.8673117426 0 1.6694895027 0.252831509 1.2383156125 0 3.0445171204 0.2814648362 -0.592868068 0 -0.6274588311 -1.7739127578 -0.1867435058 0 -1.2023823613 -0.3700161148 -0.0922015286 0 -1.4710448846 -2.6775501903 -1.1028430526 0 -0.4598937865 -2.3912391614 1.2136191985 0 -0.4490326592 0.7678961896 -0.3912497055 0 -2.5234282272 -0.1573785143 0.3227103695 0 -0.9719848989 2.0527251556 -0.2998088516 0 -3.0663282155 1.119888304 0.4233740476 0 -2.2893215252 2.2334010931 0.107359866 0 1.8545527976 0.3874424559 0.0513995568 0 4.2935637374 0.1238081609 0.1336395296 0 0.3649548213 -1.6987450905 -0.6373470957 0 -2.4726386885 -2.8397280179 -0.6945344036 0 -0.9958518964 -3.6571851765 -1.208636704 0 -1.5808891753 -2.2401760755 -2.098585113 0 -1.4309035591 -2.5103633719 1.704253059 0 0.1677380286 -1.7550013701 1.8396394317 0 0.0034207842 -3.3801063345 1.141857685 0 -3.1386789901 -1.0140713834 0.5739228459 0 -0.3358880955 2.8935893004 -0.5485968484 0 -4.0932099586 1.2458704458 0.7472321515 0 -2.7020155528 3.2327867841 0.1808475678 0 3.0586009428 0.5131046491 -1.5734321351 0 4.9985845344 -0.445795309 -0.4740606924 0 4.0954084789 -0.4240650892 1.0540332778 0 4.7425371229 1.0880458076 0.3950034215 Gaussian 16 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H15NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8641,.6518,-.8673;1.6695,.2528,1.2383;3.0445,.2815,-.5929;-.6275,-1.7739,-.1867;-1.2024,-.37,-.0922;-1.471,-2.6776,-1.1028;-.4599,-2.3912,1.2136;-.449,.7679,-.3912;-2.5234,-.1574,.3227;-.972,2.0527,-.2998;-3.0663,1.1199,.4234;-2.2893,2.2334,.1074;1.8546,.3874,.0514;4.2936,.1238,.1336;.365,-1.6987,-.6373;-2.4726,-2.8397,-.6945;-.9959,-3.6572,-1.2086;-1.5809,-2.2402,-2.0986;-1.4309,-2.5104,1.7043;.1677,-1.755,1.8396;.0034,-3.3801,1.1419;-3.1387,-1.0141,.5739;-.3359,2.8936,-.5486;-4.0932,1.2459,.7472;-2.702,3.2328,.1808;3.0586,.5131,-1.5734;4.9986,-.4458,-.4741;4.0954,-.4241,1.054;4.7425,1.088,.395; 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 Isoprocarb 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 27 28 29 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 908.1851972115 29 29 29 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 -0.0264786812 0.000000 2.289451 0.000000 2.228655 2.290143 0.000000 2.927797 3.378529 4.227638 0.000000 2.432102 3.225812 4.325650 1.520000 0.000000 4.073439 4.891944 5.422743 1.538648 2.533434 0.000000 3.917060 3.394995 4.763154 1.539541 2.518293 2.543698 0.000000 1.401537 2.721931 3.533009 2.556257 1.397072 3.663601 3.543425 0.000000 3.680490 4.311283 5.659760 2.543113 1.400903 3.080743 3.168916 2.380964 0.000000 2.378155 3.547229 4.399493 3.843779 2.442511 4.823840 4.722449 1.390189 2.771113 0.000000 4.163276 4.883020 6.251250 3.833329 2.441296 4.392585 4.443648 2.763647 1.391504 2.404049 0.000000 3.659938 4.568797 5.722780 4.348201 2.828258 5.123633 5.094891 2.404783 2.411848 1.390614 1.394100 0.000000 1.376595 1.208776 1.357324 3.299780 3.152652 4.667554 3.798485 2.376382 4.420086 3.299368 4.988979 4.536782 0.000000 3.611404 2.850039 1.453543 5.283981 5.522707 6.527420 5.485178 4.814829 6.825408 5.624464 7.432640 6.912702 2.454596 0.000000 2.413953 3.004758 3.332156 1.092510 2.125853 2.132051 2.141495 2.609111 3.411785 3.996857 4.565471 4.802244 2.654327 4.398874 0.000000 4.832631 5.518791 6.339652 2.190548 2.841801 1.093713 2.809508 4.147519 2.869210 5.132628 4.157012 5.139385 5.449370 7.433029 3.058929 0.000000 4.705670 5.327274 5.675977 2.174096 3.477724 1.093931 2.785174 4.533043 4.114263 5.781835 5.456259 6.172837 5.106027 6.638941 2.452275 1.764493 0.000000 3.982143 5.283460 5.479073 2.186680 2.768816 1.093098 3.500021 3.639312 3.330030 4.694184 4.456101 5.037952 4.830018 6.714197 2.492925 1.768061 1.772623 0.000000 4.677523 4.179089 5.753300 2.182602 2.803669 2.812357 1.094428 4.012753 2.939185 5.004862 4.182582 5.078410 4.682246 6.494245 3.060543 2.635882 3.160601 3.815374 0.000000 3.688531 2.578418 4.282540 2.176907 2.743615 3.492121 1.091156 3.423782 3.477909 4.513866 4.553019 4.994526 3.260861 4.843841 2.485462 3.817101 3.776802 4.336209 1.773290 0.000000 4.586276 3.997915 5.066028 2.177854 3.469511 2.776025 1.094380 4.445341 4.176355 5.704864 5.494500 6.151286 4.337074 5.630208 2.474521 3.129731 2.569074 3.782849 1.769188 1.776194 0.000000 4.568834 5.016467 6.424308 2.731703 2.146573 2.891316 3.079236 3.367664 1.084234 3.855284 2.140487 3.388977 5.212450 7.531723 3.769801 2.320693 3.841260 3.327513 2.536342 3.617100 3.974099 0.000000 2.562605 3.766722 4.272270 4.690579 3.407379 5.712562 5.572270 2.134510 3.853948 1.083313 3.397947 2.163800 3.382129 5.437735 4.646353 6.120288 6.616937 5.505274 5.956265 5.250401 6.506306 4.938168 0.000000 5.247296 5.868219 7.326192 4.690718 3.416522 5.068704 5.162080 3.847678 2.147916 3.389595 1.084086 2.153756 6.049542 8.483719 5.519335 4.625695 6.120376 5.153926 4.702452 5.324872 6.191750 2.459370 4.302513 0.000000 4.525136 5.395223 6.506272 5.431938 3.911987 6.172134 6.141937 3.388054 3.397829 2.148623 2.157749 1.083738 5.373552 7.655463 5.864790 6.139572 7.232799 6.033743 6.076205 5.988748 7.209250 4.287305 2.499140 2.490793 0.000000 2.309520 3.146951 1.007651 4.554162 4.596730 5.560524 5.346277 3.710252 5.933292 4.498685 6.470717 5.863852 2.026228 2.142610 3.608915 6.527523 5.827777 5.420444 6.327735 5.015023 5.644822 6.734217 4.270779 7.554524 6.607486 0.000000 4.295783 3.808305 2.088397 5.787816 6.213175 6.872569 6.035561 5.581795 7.569591 6.474617 8.264356 7.786509 3.294743 1.091239 4.802819 7.848484 6.840022 7.010589 7.095478 5.514010 6.014402 8.224127 6.293937 9.328130 8.559212 2.427271 0.000000 3.910339 2.525318 2.077120 5.066270 5.420642 6.380887 4.964476 4.915441 6.664455 5.800505 7.353366 6.980193 2.585586 1.089291 4.289739 7.213332 6.441558 6.742226 5.942689 4.220801 5.048788 7.273970 5.762954 8.362792 7.767882 2.976043 1.775182 0.000000 4.101994 3.294295 2.123614 6.112781 6.140471 7.418346 6.311960 5.260522 7.372283 5.836877 7.808982 7.130331 2.991548 1.095282 5.291047 8.286933 7.616954 7.568406 7.264575 5.576619 6.556020 8.158706 5.471816 8.844173 7.750299 2.653476 1.781432 1.771885 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8807,-.6992,-.8533;-1.6575,-.2544,1.2539;-3.0493,-.2742,-.5646;.6733,1.6992,-.2175;1.216,.2835,-.1097;1.5295,2.5709,-1.1527;.533,2.3383,1.1761;.4335,-.8401,-.3873;2.5354,.0452,.2964;.9271,-2.1356,-.2837;3.0491,-1.2431,.4089;2.2434,-2.342,.1143;-1.8564,-.3998,.0705;-4.2877,-.0778,.1707;-.3246,1.6417,-.6584;2.5383,2.7147,-.7553;1.0765,3.5601,-1.2671;1.6201,2.1184,-2.1435;1.5109,2.4408,1.6566;-.1037,1.7251,1.8158;.0923,3.3368,1.0955;3.1728,.8903,.531;.2692,-2.9644,-.5159;4.0757,-1.3891,.7254;2.6333,-3.3498,.1972;-3.0777,-.518,-1.5419;-4.9847,.5004,-.4382;-4.0684,.477,1.0821;-4.7568,-1.0278,.4485; 0.9864110 0.5124110 0.3895004 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= 398 RedAO= T EigKep= 1.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 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= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.636043286264 -633.636043286 1 6.309280025952e+02 -3.293009804697e+03 1.120287040286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415230070 LenY= 1415059885 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.2479 236.26 0.0052 0.000 51 53 0.14626 51 54 0.40929 52 53 0.53032 52 54 -0.14256 -633.443187986 2 Singlet-A 5.8556 211.74 0.0152 0.000 51 53 -0.45402 51 54 0.11712 52 53 0.16660 52 54 0.49539 3 Singlet-A 5.9779 207.41 0.0006 0.000 52 55 0.66041 52 56 0.16255 4 Singlet-A 6.1522 201.53 0.0016 0.000 50 54 0.10324 50 55 0.24957 51 54 0.13458 51 55 0.54917 51 56 0.14667 52 56 -0.25380 5 Singlet-A 6.2094 199.67 0.0050 0.000 51 55 0.23507 52 55 -0.17540 52 56 0.58559 52 57 0.21889 6 Singlet-A 6.2838 197.31 0.0022 0.000 50 53 -0.14479 50 54 0.26032 50 55 0.50845 51 55 -0.17831 51 56 -0.29006 7 Singlet-A 6.3174 196.26 0.0322 0.000 50 53 0.64001 50 55 0.16254 51 54 -0.11256 52 53 0.11200 8 Singlet-A 6.3909 194.00 0.0026 0.000 50 54 0.17356 50 55 0.16200 51 55 -0.26331 51 56 0.56562 51 57 0.18117 9 Singlet-A 6.4250 192.97 0.1470 0.000 50 53 0.11198 50 54 0.47425 50 55 -0.27246 51 53 0.15970 51 54 0.23651 52 53 -0.15780 52 54 0.13048 52 57 0.18058 10 Singlet-A 6.4641 191.80 0.0115 0.000 50 54 -0.19457 52 56 -0.20914 52 57 0.62106 PT6527.700S Sat Aug 3 11:27:00 2024 -19.17113 -19.10188 -14.35046 -10.32554 -10.23474 -10.21303 -10.18415 -10.17951 -10.17743 -10.17685 -10.17570 -10.17511 -10.15909 -10.15094 -1.11735 -1.02928 -0.94157 -0.86416 -0.80476 -0.76199 -0.73827 -0.71630 -0.68202 -0.63766 -0.62912 -0.59395 -0.57618 -0.55686 -0.50186 -0.49890 -0.49143 -0.46804 -0.46026 -0.44555 -0.44066 -0.43105 -0.42666 -0.42068 -0.41041 -0.40252 -0.38611 -0.38363 -0.37048 -0.36001 -0.33930 -0.33708 -0.32789 -0.31357 -0.29274 -0.27283 -0.25392 -0.24688 -0.01690 -0.01093 -0.00560 0.00754 0.01474 0.01937 0.02763 0.03430 0.03594 0.03725 0.04479 0.05236 0.05387 0.06191 0.06523 0.07012 0.07323 0.07746 0.08745 0.09128 0.09819 0.10291 0.10353 0.11192 0.11494 0.12108 0.12393 0.12527 0.13056 0.13874 0.14190 0.15094 0.15372 0.15697 0.16433 0.16568 0.17641 0.17863 0.18261 0.18646 0.19213 0.19589 0.19897 0.20029 0.20505 0.20805 0.21186 0.21761 0.21845 0.22333 0.22613 0.23162 0.23389 0.23926 0.24290 0.24414 0.24898 0.25612 0.26053 0.26335 0.26730 0.26841 0.27364 0.27859 0.28463 0.28831 0.29743 0.30179 0.30675 0.31160 0.31265 0.32050 0.32778 0.33729 0.34088 0.34885 0.36076 0.36688 0.36976 0.38513 0.38631 0.39461 0.41204 0.42269 0.43297 0.43637 0.44963 0.46154 0.47335 0.47463 0.48538 0.50258 0.52181 0.52456 0.53740 0.53863 0.54191 0.55657 0.56151 0.56229 0.57572 0.57975 0.59227 0.60249 0.60683 0.61829 0.62758 0.63436 0.64429 0.65490 0.65675 0.66670 0.67081 0.67690 0.68409 0.69270 0.69721 0.70595 0.70814 0.71223 0.72183 0.72947 0.73711 0.74529 0.74593 0.76316 0.76568 0.78188 0.78793 0.80004 0.81963 0.83687 0.84245 0.85261 0.85335 0.87251 0.87668 0.89856 0.91241 0.91848 0.92687 0.94259 0.97160 0.98424 1.00489 1.01264 1.03926 1.04149 1.05609 1.06006 1.07570 1.08483 1.10966 1.12353 1.12900 1.13867 1.15420 1.18333 1.20251 1.21965 1.22258 1.25442 1.26089 1.28437 1.29992 1.32862 1.33277 1.35462 1.35597 1.40417 1.43696 1.43994 1.44887 1.45076 1.47673 1.49950 1.50462 1.50764 1.51517 1.52327 1.53622 1.54287 1.54998 1.55292 1.55579 1.57557 1.57764 1.59041 1.61253 1.62008 1.63383 1.63822 1.64992 1.65976 1.67189 1.68793 1.69645 1.70189 1.71201 1.74583 1.74817 1.75885 1.76526 1.76790 1.78348 1.79631 1.81134 1.82709 1.83847 1.85210 1.86962 1.89311 1.90711 1.91163 1.92804 1.93690 1.95716 1.96359 1.97985 1.98379 2.00040 2.00858 2.04214 2.04693 2.06212 2.06932 2.08751 2.10506 2.12465 2.13376 2.15095 2.17606 2.19875 2.24050 2.26440 2.29489 2.30775 2.32591 2.34714 2.37314 2.39680 2.40157 2.40530 2.42150 2.42910 2.44567 2.48362 2.49130 2.51980 2.52975 2.53155 2.54237 2.55177 2.56741 2.58224 2.59258 2.61195 2.62319 2.64731 2.65429 2.68280 2.69513 2.69676 2.70720 2.71634 2.71825 2.73775 2.74932 2.75267 2.76965 2.78166 2.79750 2.81278 2.83021 2.84416 2.87231 2.89151 2.89672 2.91025 2.91620 2.92812 2.93894 2.95170 2.96732 2.99706 2.99942 3.04171 3.07886 3.09191 3.13103 3.13471 3.16535 3.20178 3.22968 3.29218 3.34829 3.36807 3.40652 3.41779 3.43080 3.46833 3.54740 3.57364 3.60042 3.64525 3.68514 3.75016 3.77581 3.78374 3.80462 3.81639 3.85210 3.85790 3.86482 3.95193 4.03759 4.04553 4.09588 4.13553 4.17447 4.21115 4.29788 4.39042 4.80475 4.85091 4.90526 5.11086 5.15881 5.22937 5.44307 5.75835 5.91800 23.58170 23.85382 23.86055 23.91772 23.94203 23.97482 23.97702 23.99620 24.07829 24.10132 24.19762 35.59792 49.95260 50.04032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.085811 -0.256117 -0.299534 0.517984 1.211246 -0.623788 -0.623455 -1.299611 -0.605487 0.605692 -0.100258 -0.223995 -0.178053 -0.232346 0.125478 0.130828 0.136867 0.142823 0.136292 0.175322 0.128891 0.119417 0.117518 0.122706 0.126272 0.267921 0.135016 0.174014 0.154169 -0.00000 -1.5944 0.0166 -1.9462 2.5160 -68.5685 -80.4251 -90.0988 0.1676 6.8831 0.8822 11.1290 -0.7276 -10.4014 0.1676 6.8831 0.8822 -69.1043 -17.9029 -10.2122 -3.0502 -7.0729 -3.2164 -14.0467 2.6890 -0.5849 -3.8047 -2192.0933 -1249.5318 -380.1413 0.8656 69.9017 -21.8138 1.4076 19.1731 5.8200 -616.6307 -480.3982 -295.4619 1.9932 7.8167 8.9123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 ALCAMI 2024-08-03T00:00:00.000 0 Electronic spectrum Isoprocarb CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6360433 RMSD=5.559e-09 PG=C01 [X(C11H15N1O2)] 0 0.86405482 0.6518256487 -0.8673117426 0 1.6694895027 0.252831509 1.2383156125 0 3.0445171204 0.2814648362 -0.592868068 0 -0.6274588311 -1.7739127578 -0.1867435058 0 -1.2023823613 -0.3700161148 -0.0922015286 0 -1.4710448846 -2.6775501903 -1.1028430526 0 -0.4598937865 -2.3912391614 1.2136191985 0 -0.4490326592 0.7678961896 -0.3912497055 0 -2.5234282272 -0.1573785143 0.3227103695 0 -0.9719848989 2.0527251556 -0.2998088516 0 -3.0663282155 1.119888304 0.4233740476 0 -2.2893215252 2.2334010931 0.107359866 0 1.8545527976 0.3874424559 0.0513995568 0 4.2935637374 0.1238081609 0.1336395296 0 0.3649548213 -1.6987450905 -0.6373470957 0 -2.4726386885 -2.8397280179 -0.6945344036 0 -0.9958518964 -3.6571851765 -1.208636704 0 -1.5808891753 -2.2401760755 -2.098585113 0 -1.4309035591 -2.5103633719 1.704253059 0 0.1677380286 -1.7550013701 1.8396394317 0 0.0034207842 -3.3801063345 1.141857685 0 -3.1386789901 -1.0140713834 0.5739228459 0 -0.3358880955 2.8935893004 -0.5485968484 0 -4.0932099586 1.2458704458 0.7472321515 0 -2.7020155528 3.2327867841 0.1808475678 0 3.0586009428 0.5131046491 -1.5734321351 0 4.9985845344 -0.445795309 -0.4740606924 0 4.0954084789 -0.4240650892 1.0540332778 0 4.7425371229 1.0880458076 0.3950034215 Gaussian 16 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H15NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8641,.6518,-.8673;1.6695,.2528,1.2383;3.0445,.2815,-.5929;-.6275,-1.7739,-.1867;-1.2024,-.37,-.0922;-1.471,-2.6776,-1.1028;-.4599,-2.3912,1.2136;-.449,.7679,-.3912;-2.5234,-.1574,.3227;-.972,2.0527,-.2998;-3.0663,1.1199,.4234;-2.2893,2.2334,.1074;1.8546,.3874,.0514;4.2936,.1238,.1336;.365,-1.6987,-.6373;-2.4726,-2.8397,-.6945;-.9959,-3.6572,-1.2086;-1.5809,-2.2402,-2.0986;-1.4309,-2.5104,1.7043;.1677,-1.755,1.8396;.0034,-3.3801,1.1419;-3.1387,-1.0141,.5739;-.3359,2.8936,-.5486;-4.0932,1.2459,.7472;-2.702,3.2328,.1808;3.0586,.5131,-1.5734;4.9986,-.4458,-.4741;4.0954,-.4241,1.054;4.7425,1.088,.395; 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 Isoprocarb 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 27 28 29 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 765 A 681 A 681 977 765 52 52 908.1851972115 29 29 29 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 -0.0264786812 0.000000 2.289451 0.000000 2.228655 2.290143 0.000000 2.927797 3.378529 4.227638 0.000000 2.432102 3.225812 4.325650 1.520000 0.000000 4.073439 4.891944 5.422743 1.538648 2.533434 0.000000 3.917060 3.394995 4.763154 1.539541 2.518293 2.543698 0.000000 1.401537 2.721931 3.533009 2.556257 1.397072 3.663601 3.543425 0.000000 3.680490 4.311283 5.659760 2.543113 1.400903 3.080743 3.168916 2.380964 0.000000 2.378155 3.547229 4.399493 3.843779 2.442511 4.823840 4.722449 1.390189 2.771113 0.000000 4.163276 4.883020 6.251250 3.833329 2.441296 4.392585 4.443648 2.763647 1.391504 2.404049 0.000000 3.659938 4.568797 5.722780 4.348201 2.828258 5.123633 5.094891 2.404783 2.411848 1.390614 1.394100 0.000000 1.376595 1.208776 1.357324 3.299780 3.152652 4.667554 3.798485 2.376382 4.420086 3.299368 4.988979 4.536782 0.000000 3.611404 2.850039 1.453543 5.283981 5.522707 6.527420 5.485178 4.814829 6.825408 5.624464 7.432640 6.912702 2.454596 0.000000 2.413953 3.004758 3.332156 1.092510 2.125853 2.132051 2.141495 2.609111 3.411785 3.996857 4.565471 4.802244 2.654327 4.398874 0.000000 4.832631 5.518791 6.339652 2.190548 2.841801 1.093713 2.809508 4.147519 2.869210 5.132628 4.157012 5.139385 5.449370 7.433029 3.058929 0.000000 4.705670 5.327274 5.675977 2.174096 3.477724 1.093931 2.785174 4.533043 4.114263 5.781835 5.456259 6.172837 5.106027 6.638941 2.452275 1.764493 0.000000 3.982143 5.283460 5.479073 2.186680 2.768816 1.093098 3.500021 3.639312 3.330030 4.694184 4.456101 5.037952 4.830018 6.714197 2.492925 1.768061 1.772623 0.000000 4.677523 4.179089 5.753300 2.182602 2.803669 2.812357 1.094428 4.012753 2.939185 5.004862 4.182582 5.078410 4.682246 6.494245 3.060543 2.635882 3.160601 3.815374 0.000000 3.688531 2.578418 4.282540 2.176907 2.743615 3.492121 1.091156 3.423782 3.477909 4.513866 4.553019 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5.373552 7.655463 5.864790 6.139572 7.232799 6.033743 6.076205 5.988748 7.209250 4.287305 2.499140 2.490793 0.000000 2.309520 3.146951 1.007651 4.554162 4.596730 5.560524 5.346277 3.710252 5.933292 4.498685 6.470717 5.863852 2.026228 2.142610 3.608915 6.527523 5.827777 5.420444 6.327735 5.015023 5.644822 6.734217 4.270779 7.554524 6.607486 0.000000 4.295783 3.808305 2.088397 5.787816 6.213175 6.872569 6.035561 5.581795 7.569591 6.474617 8.264356 7.786509 3.294743 1.091239 4.802819 7.848484 6.840022 7.010589 7.095478 5.514010 6.014402 8.224127 6.293937 9.328130 8.559212 2.427271 0.000000 3.910339 2.525318 2.077120 5.066270 5.420642 6.380887 4.964476 4.915441 6.664455 5.800505 7.353366 6.980193 2.585586 1.089291 4.289739 7.213332 6.441558 6.742226 5.942689 4.220801 5.048788 7.273970 5.762954 8.362792 7.767882 2.976043 1.775182 0.000000 4.101994 3.294295 2.123614 6.112781 6.140471 7.418346 6.311960 5.260522 7.372283 5.836877 7.808982 7.130331 2.991548 1.095282 5.291047 8.286933 7.616954 7.568406 7.264575 5.576619 6.556020 8.158706 5.471816 8.844173 7.750299 2.653476 1.781432 1.771885 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8807,-.6992,-.8533;-1.6575,-.2544,1.2539;-3.0493,-.2742,-.5646;.6733,1.6992,-.2175;1.216,.2835,-.1097;1.5295,2.5709,-1.1527;.533,2.3383,1.1761;.4335,-.8401,-.3873;2.5354,.0452,.2964;.9271,-2.1356,-.2837;3.0491,-1.2431,.4089;2.2434,-2.342,.1143;-1.8564,-.3998,.0705;-4.2877,-.0778,.1707;-.3246,1.6417,-.6584;2.5383,2.7147,-.7553;1.0765,3.5601,-1.2671;1.6201,2.1184,-2.1435;1.5109,2.4408,1.6566;-.1037,1.7251,1.8158;.0923,3.3368,1.0955;3.1728,.8903,.531;.2692,-2.9644,-.5159;4.0757,-1.3891,.7254;2.6333,-3.3498,.1972;-3.0777,-.518,-1.5419;-4.9847,.5004,-.4382;-4.0684,.477,1.0821;-4.7568,-1.0278,.4485; 0.9864110 0.5124110 0.3895004 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= 681 RedAO= T EigKep= 1.01D-06 NBF= 681 NBsUse= 680 1.00D-06 EigRej= 7.29D-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= 762 762 762 762 762 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.640279714925 -633.679879747355 -0.039600032429 -633.679861482631 0.000018264724 -633.680052844050 -0.000191361419 -633.680068118679 -0.000015274629 -633.680072657832 -0.000004539153 -633.680072867002 -0.000000209171 -633.680072887889 -0.000000020886 -633.680072889691 -0.000000001802 -633.680072890079 -0.000000000388 -633.680072890080 -0.000000000001 -633.680072890097 -0.000000000017 -633.680072890 12 6.307461604184e+02 -3.293034982764e+03 1.120450030926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414393826 LenY= 1413807836 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. PT5864.200S Sat Aug 3 11:39:18 2024 -19.17112 -19.10042 -14.34932 -10.32238 -10.23317 -10.21104 -10.18295 -10.17842 -10.17598 -10.17546 -10.17433 -10.17367 -10.15793 -10.14988 -1.11391 -1.02575 -0.93950 -0.86237 -0.80363 -0.75999 -0.73690 -0.71471 -0.68161 -0.63598 -0.62768 -0.59223 -0.57482 -0.55549 -0.50095 -0.49784 -0.49012 -0.46715 -0.45915 -0.44449 -0.43957 -0.43055 -0.42585 -0.41973 -0.40967 -0.40176 -0.38580 -0.38265 -0.36944 -0.35992 -0.33905 -0.33654 -0.32733 -0.31307 -0.29203 -0.27281 -0.25381 -0.24667 -0.01739 -0.01120 -0.00680 0.00669 0.01352 0.01851 0.02725 0.03380 0.03452 0.03731 0.04300 0.05097 0.05259 0.06043 0.06369 0.06922 0.07192 0.07555 0.08570 0.08889 0.09598 0.10103 0.10138 0.10989 0.11661 0.11888 0.12203 0.12318 0.12765 0.13593 0.14075 0.14817 0.15082 0.15412 0.16098 0.16286 0.17216 0.17496 0.17850 0.18190 0.18680 0.19055 0.19102 0.19576 0.19991 0.20072 0.20667 0.21017 0.21259 0.21510 0.22095 0.22419 0.23096 0.23239 0.23501 0.23863 0.24347 0.24693 0.25152 0.25480 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2.28282 2.29430 2.30382 2.33062 2.34194 2.37894 2.38828 2.41856 2.42177 2.44258 2.45048 2.47450 2.48831 2.50758 2.52394 2.54038 2.56085 2.56166 2.61691 2.64122 2.65073 2.68475 2.69324 2.71731 2.75295 2.75889 2.76996 2.77706 2.78888 2.79619 2.80201 2.80938 2.82576 2.84053 2.85323 2.85561 2.87764 2.88012 2.88457 2.89880 2.90626 2.91666 2.92371 2.93175 2.94068 2.94647 2.95867 2.97612 2.98313 3.00807 3.01787 3.02140 3.05123 3.05621 3.06745 3.07172 3.08111 3.10642 3.11132 3.12848 3.14264 3.15831 3.16465 3.17607 3.19123 3.20104 3.20589 3.22006 3.23501 3.24258 3.25770 3.26450 3.27485 3.27710 3.28550 3.29304 3.30777 3.31616 3.32267 3.33498 3.34040 3.35863 3.37386 3.39149 3.40145 3.41132 3.42139 3.43416 3.44490 3.45936 3.46478 3.47772 3.50000 3.50400 3.53529 3.54595 3.55929 3.56387 3.57110 3.58507 3.61485 3.62195 3.63574 3.63899 3.67792 3.68527 3.69854 3.70601 3.72480 3.74034 3.75350 3.76141 3.77287 3.79258 3.80583 3.81503 3.82825 3.83459 3.84688 3.85807 3.88056 3.88820 3.91290 3.92756 3.93724 3.97365 3.98579 4.01224 4.02143 4.07157 4.09526 4.11042 4.11370 4.12869 4.15500 4.17816 4.18818 4.20330 4.23409 4.24247 4.24616 4.25216 4.25889 4.27056 4.29431 4.30526 4.32280 4.33014 4.34762 4.35177 4.35806 4.36601 4.38076 4.38380 4.39749 4.39916 4.40881 4.42309 4.43655 4.44187 4.45594 4.48137 4.48937 4.49917 4.53019 4.54441 4.55996 4.56716 4.57468 4.58808 4.59525 4.61021 4.63062 4.63930 4.65279 4.66993 4.69701 4.71176 4.72742 4.74174 4.75388 4.76999 4.78494 4.79799 4.83577 4.85285 4.87665 4.88184 4.95614 4.98521 5.00291 5.03184 5.11844 5.14302 5.19441 5.24356 5.26109 5.29207 5.35101 5.36008 5.41785 5.44822 5.47273 5.49717 5.54967 5.56093 5.61233 5.63757 5.69125 5.71446 5.76492 5.77859 5.78699 5.79801 5.81098 5.82643 5.82804 5.84118 5.87322 5.92309 5.92479 5.96942 6.01349 6.09451 6.13181 6.18528 6.26099 6.30211 6.42710 6.61707 6.66810 6.77289 6.99743 7.09484 7.10984 7.14081 7.16404 7.17575 7.19594 7.26875 7.27538 7.29142 7.30262 7.31182 7.32663 7.33344 7.34102 7.36094 7.36965 7.39632 7.41383 7.44273 7.45219 7.47585 7.52049 7.53555 7.57676 7.59550 7.63004 7.65522 7.68161 7.70541 7.73964 7.80992 7.81521 7.87790 7.89356 7.94625 7.95234 7.96672 7.99215 7.99667 8.01330 8.03157 8.05451 8.09916 8.17499 8.18080 8.25712 8.30323 8.32886 8.35647 8.40730 8.50750 8.51306 8.59622 8.60912 8.89673 9.39061 10.35631 10.60324 10.78585 11.19210 11.31129 14.44063 14.45483 14.47508 14.48034 14.63068 14.71878 14.85932 14.98273 15.15230 15.19677 24.07461 24.33693 24.34980 24.39333 24.53628 24.96955 24.99429 25.22743 25.38134 25.42732 25.80639 36.11881 50.25590 50.52073 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.731549 -0.694083 -0.839146 0.022003 1.318826 -0.480532 -0.507459 0.005670 -0.493997 -0.134330 -0.579303 -0.084586 1.055843 -0.081682 0.132477 0.150856 0.143684 0.145674 0.148990 0.171171 0.141621 0.124029 0.133956 0.131154 0.131188 0.226021 0.138886 0.166338 0.138279 -0.00000 -1.5951 0.0256 -1.9832 2.5452 -69.0894 -80.4968 -89.6797 0.2398 6.8364 0.8963 10.6659 -0.7415 -9.9244 0.2398 6.8364 0.8963 -68.2647 -17.4156 -10.1642 -3.6374 -6.6828 -3.7102 -13.9430 2.4058 -0.5983 -3.6558 -2206.7534 -1252.2485 -378.9992 2.0439 68.9993 -20.0599 1.4609 19.1108 6.0004 -617.1514 -480.2306 -294.8503 1.9922 7.6223 8.8245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 ALCAMI 2024-08-03T00:00:00.000 0 Single Point Isoprocarb CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6800729 RMSD=3.529e-09 Dipole=0.6207675,-0.0055494,-0.7857082 Quadrupole=7.8268918,-0.5598981,-7.2669937,0.3029653,-5.2030975,-0.8769225 PG=C01 [X(C11H15N1O2)] 0 0.86405482 0.6518256487 -0.8673117426 0 1.6694895027 0.252831509 1.2383156125 0 3.0445171204 0.2814648362 -0.592868068 0 -0.6274588311 -1.7739127578 -0.1867435058 0 -1.2023823613 -0.3700161148 -0.0922015286 0 -1.4710448846 -2.6775501903 -1.1028430526 0 -0.4598937865 -2.3912391614 1.2136191985 0 -0.4490326592 0.7678961896 -0.3912497055 0 -2.5234282272 -0.1573785143 0.3227103695 0 -0.9719848989 2.0527251556 -0.2998088516 0 -3.0663282155 1.119888304 0.4233740476 0 -2.2893215252 2.2334010931 0.107359866 0 1.8545527976 0.3874424559 0.0513995568 0 4.2935637374 0.1238081609 0.1336395296 0 0.3649548213 -1.6987450905 -0.6373470957 0 -2.4726386885 -2.8397280179 -0.6945344036 0 -0.9958518964 -3.6571851765 -1.208636704 0 -1.5808891753 -2.2401760755 -2.098585113 0 -1.4309035591 -2.5103633719 1.704253059 0 0.1677380286 -1.7550013701 1.8396394317 0 0.0034207842 -3.3801063345 1.141857685 0 -3.1386789901 -1.0140713834 0.5739228459 0 -0.3358880955 2.8935893004 -0.5485968484 0 -4.0932099586 1.2458704458 0.7472321515 0 -2.7020155528 3.2327867841 0.1808475678 0 3.0586009428 0.5131046491 -1.5734321351 0 4.9985845344 -0.445795309 -0.4740606924 0 4.0954084789 -0.4240650892 1.0540332778 0 4.7425371229 1.0880458076 0.3950034215