Gaussian 16 GINC-HAMILTON28 APULGAR Optimization CONF44 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 85 85 642 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C20H19NO3)] C1[X(C20H19NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 302.2188999999998 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9047,1.8871,-.5857;2.6735,-.6241,.8425;-2.567,2.0697,.01;2.3706,-2.1912,-.8125;3.8945,-.1855,.2375;3.6204,.7201,-.9527;4.6875,.4946,1.3342;1.5543,1.8353,-.4584;.7212,1.088,-1.2885;.9876,2.641,.5241;-1.2087,1.9417,-.1376;1.9429,-1.5905,.2764;-.6548,1.1426,-1.1273;-.3876,2.6927,.6873;-3.3438,.9617,.1754;.7336,-1.9081,.9068;-2.8723,-.2218,.7318;-4.6757,1.0784,-.2054;-.0376,-2.903,.3488;1.6113,-3.1525,-1.34;.4029,-3.5479,-.8066;-3.7443,-1.2902,.8937;-5.5353,.0053,-.0286;-5.0753,-1.1868,.5155;4.4592,-1.0445,-.1376;4.5781,1.0619,-1.3496;3.1265,.1695,-1.7555;4.1503,1.3354,1.7755;4.9296,-.2105,2.1303;5.629,.8716,.9303;1.12,.466,-2.0791;1.628,3.229,1.1698;-1.2876,.5627,-1.7883;-.818,3.3203,1.4578;.425,-1.3848,1.802;-1.8403,-.3195,1.0434;-5.033,2.0059,-.6353;-.9791,-3.1787,.8069;1.9962,-3.6238,-2.2375;-.1769,-4.3309,-1.2744;-3.3734,-2.2105,1.3272;-6.5713,.1027,-.3268;-5.7478,-2.0245,.6443; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499921/Gau-2488060.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499921/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF44 octanol 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 6 8 5 12 11 15 12 20 6 7 25 26 27 28 29 30 9 10 13 31 14 32 13 14 16 33 34 17 18 19 35 22 36 23 37 21 38 21 39 40 24 41 24 42 43 1.4173 1.3574 1.4315 1.3372 1.3722 1.3633 1.3151 1.3337 1.5205 1.5146 1.0943 1.0916 1.0916 1.091 1.0907 1.0917 1.3933 1.3913 1.3865 1.0821 1.3858 1.083 1.3874 1.3851 1.4002 1.0834 1.083 1.3903 1.3901 1.377 1.0818 1.3885 1.0824 1.3862 1.0829 1.3946 1.0827 1.3788 1.0844 1.0808 1.3876 1.0828 1.3888 1.0825 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 5 11 12 2 2 2 6 6 7 1 1 1 5 5 26 5 5 5 28 28 29 1 1 9 8 8 13 8 8 14 3 3 13 2 2 4 9 9 11 10 10 11 3 3 17 12 12 19 15 15 22 15 15 23 16 16 21 4 4 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 3 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 15 20 6 7 25 7 25 25 5 26 27 26 27 27 28 29 30 29 30 30 9 10 10 13 31 31 14 32 32 13 14 14 4 16 16 11 33 33 11 34 34 17 18 18 19 35 35 22 36 36 23 37 37 21 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 119.6842 120.5661 120.0826 118.1326 111.0718 106.149 110.1554 113.1845 106.9924 109.2984 112.2575 106.2216 112.1662 108.2375 110.9048 106.7069 112.4065 110.76 109.801 108.1969 107.9464 107.5674 124.0158 116.7042 119.1907 120.1978 121.5475 118.2485 120.5976 119.6459 119.7558 121.7147 118.1723 120.0238 120.1932 116.4315 123.3751 120.1265 119.1908 120.68 119.8605 119.9858 120.1537 123.1751 116.3925 120.4005 117.7146 120.6166 121.6688 119.254 121.0242 119.7211 119.6199 119.781 120.599 119.5371 119.9662 120.4968 123.5496 116.009 120.4412 117.6908 121.6145 120.6946 120.8833 119.0515 120.0642 120.5987 119.2548 120.1448 119.2397 120.4026 120.3576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 8 8 8 6 6 12 12 12 5 5 15 15 11 11 20 20 12 12 2 2 2 7 7 7 25 25 25 2 2 2 6 6 6 25 25 25 1 1 10 10 1 1 9 9 8 8 31 31 8 8 32 32 3 3 14 14 3 3 13 13 2 2 4 4 3 3 18 18 3 3 17 17 12 12 35 35 15 15 36 36 15 15 37 37 16 16 38 38 4 4 39 39 17 17 41 41 18 18 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 6 6 6 8 8 5 5 5 12 12 11 11 15 15 12 12 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 5 26 27 9 10 6 7 25 4 16 13 14 17 18 2 16 21 39 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 11 33 11 33 11 34 11 34 9 33 9 33 10 34 10 34 19 35 19 35 22 36 22 36 23 37 23 37 21 38 21 38 24 41 24 41 24 42 24 42 20 40 20 40 19 40 19 40 23 43 23 43 22 43 22 43 -82.5402 159.3448 43.1249 -37.546 145.9261 76.8873 -159.6904 -41.4748 3.0909 -177.0741 55.4436 -127.9903 26.8079 -155.2448 179.7663 -0.0569 0.1116 179.9465 60.5919 177.5067 -65.7581 -58.7008 58.214 174.9492 -179.1524 -62.2376 54.4976 -58.7423 62.4244 -178.9197 63.3446 -175.4887 -56.8328 -177.5239 -56.3573 62.2986 -176.9073 2.1706 -0.4603 178.6176 177.3343 -2.9656 0.6307 -179.6692 -0.0237 179.382 -179.1316 0.2741 -0.3142 179.757 179.9861 0.0572 176.8497 -2.5471 0.346 -179.0507 -176.804 3.1247 -0.1778 179.7509 -179.7718 0.1594 0.0575 179.9887 178.3547 -1.3491 0.4865 -179.2172 -178.0621 1.8255 -0.054 179.8336 -0.107 179.9376 179.9626 0.0071 -0.3809 179.9864 179.3268 -0.3059 -0.4945 179.9783 179.6189 0.0916 0.1558 -179.8072 -179.889 0.148 -0.1617 179.8017 -179.9896 -0.0263 -0.157 179.9445 179.4721 -0.4265 0.5983 -179.5031 -179.8786 0.0199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 666 A 642 A 1016 666 2014.6366692951 43 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= 642 RedAO= T EigKep= 1.37D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 7.03D-07 NBFU= 641 Berny optimization. local minimum Step number 22 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00416 0.00521 0.00795 0.01274 0.01720 0.01871 0.02100 0.02214 0.02224 0.02227 0.02234 0.02242 0.02243 0.02248 0.02251 0.02251 0.02256 0.02259 0.02263 0.02270 0.02278 0.02286 0.02292 0.02304 0.02334 0.02369 0.02425 0.02501 0.02520 0.02603 0.02859 0.03411 0.04374 0.04833 0.05542 0.05742 0.05784 0.06030 0.08001 0.08616 0.11848 0.14190 0.15312 0.15697 0.15844 0.15918 0.15980 0.16000 0.16000 0.16003 0.16006 0.16012 0.16013 0.16031 0.16040 0.16076 0.16161 0.16179 0.17796 0.20404 0.21767 0.21969 0.22011 0.22179 0.22437 0.23049 0.23202 0.23566 0.24192 0.24540 0.24859 0.25101 0.25305 0.27319 0.30494 0.31132 0.33051 0.34401 0.34621 0.34654 0.34719 0.34797 0.35049 0.35487 0.35560 0.35617 0.35638 0.35641 0.35654 0.35677 0.35706 0.35761 0.35793 0.35854 0.35914 0.36458 0.38626 0.41319 0.41503 0.42830 0.43157 0.43485 0.43748 0.44237 0.45162 0.47311 0.47499 0.47623 0.47659 0.47687 0.47817 0.47956 0.48692 0.48908 0.49422 0.51351 0.53012 0.55818 0.57258 0.59533 0.62525 1.57530 -2.39210890e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.71689 2.60259 2.74550 2.56211 2.63859 2.61148 2.50560 2.54490 2.88834 2.86827 2.06647 2.06267 2.05758 2.06401 2.06407 2.06552 2.64170 2.64007 2.63225 2.04339 2.62998 2.04784 2.62513 2.62749 2.65342 2.04801 2.04806 2.63588 2.63942 2.61158 2.04523 2.63811 2.04305 2.62963 2.04855 2.64792 2.04869 2.61768 2.05208 2.04646 2.63345 2.05000 2.64087 2.04969 2.04850 2.08489 2.10449 2.07233 2.04980 1.93586 1.83953 1.90371 1.97674 1.87595 1.93170 1.95836 1.84201 1.94603 1.89410 1.93321 1.88575 1.93278 1.92433 1.91731 1.89913 1.89524 1.89433 2.16129 2.02832 2.09229 2.08998 2.11453 2.07865 2.09873 2.07667 2.10775 2.08992 2.08494 2.10750 2.10011 2.02276 2.16031 2.09278 2.10271 2.08770 2.08489 2.10993 2.08829 2.15376 2.02387 2.10550 2.05787 2.08682 2.13839 2.07962 2.10078 2.10279 2.08608 2.07901 2.11809 2.08159 2.09678 2.10478 2.15706 2.02038 2.10573 2.05964 2.12045 2.10310 2.10909 2.07793 2.09616 2.10389 2.08281 2.09649 2.08219 2.10093 2.10006 -1.46639 2.75707 0.71379 -0.64279 2.55334 1.28264 -2.85487 -0.78025 0.08483 -3.05075 1.46825 -1.71659 0.13420 -3.01880 -3.12472 0.01036 0.00261 3.13985 1.04511 3.07368 -1.14211 -1.01912 1.00944 3.07684 3.12477 -1.12985 0.93755 -1.06965 1.03317 3.12013 1.04966 -3.13070 -1.04375 -3.12550 -1.02267 1.06428 -3.10595 0.04298 -0.02080 3.12814 3.10293 -0.04777 0.01359 -3.13711 0.01131 -3.12780 -3.13747 0.00659 0.00314 3.13162 -3.12918 -0.00070 3.10331 -0.04073 0.00554 -3.13851 -3.11067 0.04387 -0.01277 -3.14142 3.11965 -0.00613 -0.01570 -3.14148 3.13188 -0.01086 0.00222 -3.14053 -3.13189 0.01104 -0.00137 3.14156 0.00793 -3.12524 3.13322 0.00005 -0.00092 -3.13959 -3.14136 0.00315 -0.00079 -3.14053 3.13943 -0.00031 0.00369 -3.13742 3.13682 -0.00429 -0.00951 3.13160 3.13664 -0.00543 -0.00120 3.14152 3.13744 -0.00303 0.00206 -3.14065 -3.14140 -0.00093 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 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0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00012 0.00016 0.00019 -0.00004 -0.00003 -0.00006 -0.00005 -0.00008 -0.00003 -0.00004 0.00011 0.00015 -0.00013 -0.00012 0.00002 0.00003 0.00001 -0.00001 0.00005 0.00002 0.00001 0.00004 0.00001 0.00000 0.00007 0.00004 0.00003 0.00012 0.00012 0.00013 0.00017 0.00016 0.00018 0.00015 0.00014 0.00016 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.71691 2.60261 2.74549 2.56211 2.63858 2.61148 2.50559 2.54489 2.88832 2.86829 2.06647 2.06267 2.05758 2.06402 2.06407 2.06552 2.64169 2.64008 2.63226 2.04339 2.62997 2.04784 2.62513 2.62750 2.65342 2.04801 2.04806 2.63588 2.63943 2.61158 2.04523 2.63811 2.04304 2.62963 2.04855 2.64792 2.04869 2.61769 2.05208 2.04646 2.63345 2.05000 2.64087 2.04969 2.04850 2.08487 2.10450 2.07232 2.04981 1.93591 1.83951 1.90371 1.97673 1.87595 1.93169 1.95838 1.84199 1.94602 1.89407 1.93326 1.88574 1.93278 1.92433 1.91733 1.89913 1.89523 1.89433 2.16129 2.02831 2.09230 2.08998 2.11454 2.07864 2.09872 2.07668 2.10775 2.08991 2.08496 2.10749 2.10011 2.02276 2.16030 2.09279 2.10270 2.08770 2.08489 2.10993 2.08828 2.15375 2.02388 2.10549 2.05787 2.08684 2.13837 2.07962 2.10077 2.10279 2.08608 2.07902 2.11808 2.08160 2.09677 2.10478 2.15706 2.02039 2.10573 2.05963 2.12045 2.10310 2.10909 2.07793 2.09617 2.10389 2.08281 2.09649 2.08219 2.10094 2.10006 -1.46627 2.75723 0.71398 -0.64283 2.55331 1.28258 -2.85492 -0.78034 0.08480 -3.05079 1.46836 -1.71644 0.13407 -3.01892 -3.12471 0.01040 0.00262 3.13984 1.04516 3.07370 -1.14210 -1.01908 1.00945 3.07684 3.12484 -1.12981 0.93758 -1.06953 1.03329 3.12026 1.04983 -3.13054 -1.04357 -3.12535 -1.02253 1.06444 -3.10596 0.04299 -0.02081 3.12814 3.10294 -0.04776 0.01361 -3.13710 0.01131 -3.12778 -3.13749 0.00660 0.00313 3.13160 -3.12918 -0.00071 3.10337 -0.04070 0.00555 -3.13852 -3.11072 0.04383 -0.01278 -3.14141 3.11963 -0.00615 -0.01574 -3.14152 3.13190 -0.01085 0.00223 -3.14053 -3.13191 0.01103 -0.00138 3.14155 0.00794 -3.12522 3.13322 0.00006 -0.00093 -3.13960 -3.14136 0.00316 -0.00078 -3.14052 3.13943 -0.00030 0.00371 -3.13740 3.13683 -0.00428 -0.00955 3.13156 3.13662 -0.00545 -0.00119 3.14151 3.13744 -0.00303 0.00206 -3.14065 -3.14140 -0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000925 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.489470e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 6 8 5 12 11 15 12 20 6 7 25 26 27 28 29 30 9 10 13 31 14 32 13 14 16 33 34 17 18 19 35 22 36 23 37 21 38 21 39 40 24 41 24 42 43 1.4377 1.3772 1.4529 1.3558 1.3963 1.3819 1.3259 1.3467 1.5284 1.5178 1.0935 1.0915 1.0888 1.0922 1.0923 1.093 1.3979 1.3971 1.3929 1.0813 1.3917 1.0837 1.3892 1.3904 1.4041 1.0838 1.0838 1.3948 1.3967 1.382 1.0823 1.396 1.0811 1.3915 1.084 1.4012 1.0841 1.3852 1.0859 1.0829 1.3936 1.0848 1.3975 1.0846 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 5 11 12 2 2 2 6 6 7 1 1 1 5 5 26 5 5 5 28 28 29 1 1 9 8 8 13 8 8 14 3 3 13 2 2 4 9 9 11 10 10 11 3 3 17 12 12 19 15 15 22 15 15 23 16 16 21 4 4 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 3 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 15 20 6 7 25 7 25 25 5 26 27 26 27 27 28 29 30 29 30 30 9 10 10 13 31 31 14 32 32 13 14 14 4 16 16 11 33 33 11 34 34 17 18 18 19 35 35 22 36 36 23 37 37 21 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 119.4552 120.5785 118.7356 117.4447 110.9164 105.3974 109.0746 113.2589 107.4838 110.6783 112.2059 105.5395 111.4991 108.5238 110.7649 108.0456 110.7404 110.2559 109.854 108.812 108.589 108.5369 123.8329 116.2143 119.8796 119.7471 121.1538 119.0978 120.2484 118.9845 120.765 119.7437 119.4585 120.7507 120.3272 115.8953 123.7765 119.9075 120.4762 119.6161 119.4554 120.89 119.6503 123.4012 115.9595 120.636 117.907 119.5658 122.5206 119.1532 120.3658 120.4809 119.5238 119.1188 121.3573 119.2665 120.1367 120.595 123.5905 115.7593 120.6497 118.0086 121.4927 120.4987 120.842 119.0565 120.1013 120.5438 119.336 120.1202 119.3009 120.3747 120.3244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 8 8 8 6 6 12 12 12 5 5 15 15 11 11 20 20 12 12 2 2 2 7 7 7 25 25 25 2 2 2 6 6 6 25 25 25 1 1 10 10 1 1 9 9 8 8 31 31 8 8 32 32 3 3 14 14 3 3 13 13 2 2 4 4 3 3 18 18 3 3 17 17 12 12 35 35 15 15 36 36 15 15 37 37 16 16 38 38 4 4 39 39 17 17 41 41 18 18 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 6 6 6 8 8 5 5 5 12 12 11 11 15 15 12 12 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 5 26 27 9 10 6 7 25 4 16 13 14 17 18 2 16 21 39 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 11 33 11 33 11 34 11 34 9 33 9 33 10 34 10 34 19 35 19 35 22 36 22 36 23 37 23 37 21 38 21 38 24 41 24 41 24 42 24 42 20 40 20 40 19 40 19 40 23 43 23 43 22 43 22 -84.0181 157.9684 40.8971 -36.8292 146.2958 73.4898 -163.5718 -44.7051 4.8602 -174.7953 84.1246 -98.3532 7.6893 -172.9648 -179.0334 0.5937 0.1496 179.9 59.8805 176.1089 -65.4382 -58.3915 57.8368 176.2897 179.0363 -64.7354 53.7176 -61.2866 59.1964 178.77 60.1411 -179.3758 -59.8022 -179.0778 -58.5948 60.9788 -177.9581 2.4628 -1.1915 179.2294 177.7851 -2.7369 0.7786 -179.7433 0.6482 -179.21 -179.764 0.3778 0.1801 179.4287 -179.2886 -0.04 177.8067 -2.3338 0.3172 -179.8234 -178.2285 2.5135 -0.7318 -179.9899 178.743 -0.3515 -0.8993 -179.9938 179.4436 -0.6224 0.1271 -179.939 -179.444 0.6327 -0.0786 179.9981 0.4543 -179.0633 179.5202 0.0027 -0.0529 -179.8855 -179.9868 0.1807 -0.0454 -179.939 179.8762 -0.0175 0.2112 -179.7609 179.7265 -0.2456 -0.545 179.4274 179.7163 -0.3113 -0.0685 179.9956 179.7623 -0.1736 0.1181 -179.946 -179.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0462744868 PCM SMD-Coulomb. 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8.226616 4.892636 6.140001 9.080024 4.297742 0.000000 6.896551 5.161612 6.601422 3.377045 6.053097 6.304708 7.395222 6.310290 5.304988 7.128900 6.183121 3.806383 5.228699 7.077161 6.192875 3.393484 5.441969 6.964379 2.172912 2.148077 1.082938 5.569230 7.056727 6.410292 5.871823 7.195667 5.555429 7.766577 7.474074 8.170620 4.877475 8.001856 4.736184 7.917895 4.319644 5.098865 7.706174 2.518734 2.488418 0.000000 7.513270 5.913073 4.581684 6.262480 7.344261 7.809281 7.969168 6.441129 6.038629 6.143579 4.870929 5.328200 5.244500 5.375431 3.386120 3.951652 2.144001 3.871502 3.741199 6.105523 5.010558 1.084811 3.395005 2.152953 7.854462 8.894383 7.664420 7.690889 7.890254 9.042568 6.597322 6.779398 5.254392 5.481253 3.397431 2.471355 4.955336 2.893442 7.091373 5.328824 0.000000 9.736647 9.209802 4.497723 9.320832 10.463493 10.384957 11.198850 8.386926 7.727031 7.889809 5.743880 8.612099 6.400519 6.601855 3.389403 7.429439 3.877892 2.142843 7.004445 8.973013 7.873582 3.394354 1.084647 2.156550 11.102532 11.423781 10.082702 10.726410 11.415185 12.180815 8.361567 8.654119 6.058444 6.428811 7.066708 4.959022 2.487131 6.203890 9.756747 7.865133 4.296016 0.000000 9.510617 8.262997 5.253732 8.397428 9.658058 9.933803 10.336291 8.287968 7.719263 7.881449 6.101611 7.602898 6.615617 6.812454 3.874069 6.248631 3.408084 3.404059 5.764711 8.027260 6.798104 2.155189 2.158194 1.084020 10.185609 11.020486 9.688311 9.986999 10.328148 11.393119 8.289886 8.576893 6.376298 6.731478 5.811244 4.301246 4.310177 4.786038 8.894916 6.807929 2.485768 2.489096 0.000000 C20H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8455,-2.028,.3277;2.5448,.5138,-1.0722;-2.6819,-1.7677,.7412;2.544,2.0448,.6793;3.8387,-.0028,-.6603;3.7018,-.8989,.5703;4.3869,-.731,-1.874;1.4818,-1.8835,.4555;.8713,-1.0862,1.428;.6965,-2.6434,-.415;-1.2903,-1.7858,.6293;1.9297,1.4855,-.3541;-.5184,-1.035,1.5071;-.6918,-2.5972,-.3281;-3.3841,-.7448,.1326;.6354,1.832,-.7738;-2.7956,.1895,-.7197;-4.7529,-.6955,.4064;-.0405,2.7994,-.0547;1.8718,2.9899,1.3637;.5866,3.3977,1.0463;-3.5922,1.1804,-1.2964;-5.5336,.2977,-.1771;-4.9588,1.2428,-1.0311;4.4871,.8342,-.3867;4.6816,-1.3198,.8035;3.3683,-.323,1.432;3.7314,-1.5573,-2.158;4.4747,-.0446,-2.7191;5.3778,-1.1338,-1.6491;1.4594,-.4994,2.1202;1.185,-3.2596,-1.1606;-1.0042,-.411,2.2481;-1.3111,-3.1752,-1.004;.1988,1.3306,-1.6278;-1.7359,.1466,-.9294;-5.1846,-1.4339,1.0724;-1.0476,3.0838,-.3378;2.3997,3.4283,2.2054;.0891,4.1566,1.6373;-3.1332,1.9051,-1.9605;-6.596,.3338,.0385;-5.5702,2.0155,-1.483; 0.3935950 0.1670549 0.1350024 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= 662 662 662 662 662 MxSgAt= 43 MxSgA2= 43. 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= 642 RedAO= T EigKep= 1.34D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 7.35D-07 NBFU= 641 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 2.93544432e-01 1.34073538e+00 1.03923769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009160278 0.008657143 0.000730026 0.000165066 0.006814034 0.010434446 -0.005876727 0.011484842 -0.000428158 0.010518091 0.002135002 -0.006230836 0.010534219 0.000822409 -0.001845102 0.005925089 -0.006429184 -0.007649641 0.003514074 0.002147214 0.002977125 -0.009640943 0.000380559 0.001035639 0.001304371 -0.002852201 -0.004653761 0.002492638 0.003189912 0.003297127 0.008457527 -0.001239115 -0.000263353 -0.007810132 -0.003787505 0.002633961 -0.002091120 -0.002269358 -0.003998764 -0.000669191 0.003362724 0.003403743 -0.004482316 -0.005712661 -0.000152461 -0.002612216 0.001314614 0.003904201 0.005223304 -0.001938351 0.002842841 -0.003157096 0.003469143 -0.001591930 -0.004788769 -0.001260507 0.002428152 -0.001623815 -0.006463755 -0.006796565 -0.003055631 -0.003110057 -0.001451359 0.001884504 -0.004105836 0.002046929 -0.004940567 0.000700842 -0.001661385 -0.003073108 -0.004131096 0.000780197 -0.001608454 -0.000972806 0.000174766 0.000304246 0.001036098 0.000521022 -0.001075504 0.000390161 0.001532079 -0.002230661 0.000374087 -0.001137329 -0.000922560 -0.001724850 0.000709493 0.000874428 0.000366335 -0.000998982 0.001133026 0.000060374 0.000643645 0.001667082 -0.000388762 -0.000258792 -0.001494876 0.000192637 0.000972769 -0.001666519 -0.000154460 0.000138673 0.001171159 0.001326959 0.000207861 0.000532467 0.001214259 -0.000933942 0.001146560 0.001207795 -0.000247209 -0.001092620 -0.000178330 0.000371996 0.000661619 -0.000558070 -0.001186933 -0.000765625 -0.001042834 -0.000670227 0.000477834 -0.001199177 0.000577334 -0.001534335 0.000079769 -0.000456923 -0.000934797 -0.001207996 0.000249628 0.011484842 0.003612405 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1054.31637132144 -1054.31637708672 -0.000005765280 -1054.31637706661 0.000000020109 -1054.31637716951 -0.000000102899 -1054.31637717075 -0.000000001241 -1054.31637717159 -0.000000000833 -1054.31637717155 0.000000000039 -1054.31637717153 0.000000000022 -1054.31637717143 0.000000000098 -1054.31637717139 0.000000000037 -1054.31637717 10 1.049832922447e+03 -6.485157786734e+03 2.366656232151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677814 LenY= 1414233592 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) PT186128.700S Tue Oct 8 01:49:28 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.089323 0.046737 -0.018439 -0.064645 0.067162 -0.220155 -0.509877 -0.530670 0.481846 -0.256058 -0.782724 -0.586357 0.365772 -0.048962 -0.859104 0.451445 1.045170 -0.316348 -0.291262 -0.131057 -0.216984 -0.259895 -0.262538 -0.187655 0.188659 0.184376 0.188861 0.173868 0.163020 0.167083 0.161321 0.157301 0.165458 0.159121 0.158937 0.187072 0.156678 0.170863 0.155431 0.159060 0.161984 0.160464 0.154362 -0.00000 -19.16519 -19.15842 -19.15189 -14.31447 -10.26935 -10.24145 -10.23766 -10.23251 -10.23149 -10.22236 -10.21123 -10.19159 -10.18077 -10.18063 -10.18003 -10.17877 -10.17834 -10.17805 -10.17655 -10.17596 -10.17441 -10.17414 -10.17079 -10.15796 -1.08269 -1.08135 -1.06094 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2.81952 2.82360 2.83288 2.83864 2.85083 2.85207 2.86455 2.86908 2.88259 2.89852 2.90303 2.90816 2.92096 2.92918 2.93962 2.94337 2.95100 2.96353 2.96600 2.98016 2.98851 2.99821 3.03195 3.04286 3.05460 3.06995 3.08306 3.09147 3.10816 3.13029 3.13307 3.15066 3.17541 3.17769 3.19226 3.20689 3.21436 3.24941 3.25321 3.27435 3.31095 3.32745 3.33762 3.37327 3.38321 3.39671 3.41310 3.42660 3.43817 3.46665 3.48587 3.52254 3.53227 3.53818 3.54620 3.60531 3.62573 3.64030 3.66580 3.69335 3.73538 3.76062 3.81809 3.83269 3.87037 3.88966 3.97835 3.99835 4.00204 4.01579 4.03369 4.03613 4.06659 4.08643 4.12971 4.15509 4.15665 4.16751 4.17503 4.20028 4.20981 4.23745 4.26101 4.34074 4.45499 4.53572 4.84981 4.85192 5.13284 5.16120 5.18473 5.21679 5.39853 5.44159 5.44891 5.78019 5.84753 5.90072 23.61634 23.63683 23.72090 23.83019 23.88445 23.92195 23.93947 23.95369 23.98036 23.98481 23.98798 24.00070 24.06175 24.07451 24.09455 24.10007 24.10780 24.15872 24.19395 24.19646 35.68751 49.96563 49.98562 49.99687 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.106855 0.020592 -0.053271 -0.058365 0.098197 -0.232053 -0.507383 -0.449468 0.404656 -0.306147 -0.525050 -0.748501 0.190313 -0.008345 -0.850935 0.681268 1.052622 -0.221455 -0.301475 -0.162812 -0.266315 -0.367107 -0.289616 -0.197795 0.188649 0.186425 0.192675 0.173603 0.163099 0.168520 0.162862 0.161062 0.163702 0.164139 0.162288 0.181535 0.156552 0.178551 0.159450 0.161677 0.162391 0.162105 0.156015 -0.00000 4.13716239e-01 1.22830385e+00 -4.18778790e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0516 3.1220 -0.1064 3.2961 -128.1134 -141.5174 -137.6504 -6.7321 2.4133 5.7694 7.6470 -5.7570 -1.8900 -6.7321 2.4133 5.7694 41.9852 26.0169 9.1736 -13.6364 7.1680 1.6008 20.1814 10.4515 -8.4905 15.5301 -6623.8435 -2797.9436 -951.1600 -144.7104 -92.6429 -16.3320 129.4707 -12.3024 22.0330 -1769.7572 -1418.2028 -585.1226 -57.9835 35.8833 -5.4440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1054.3163772 8.567E-10 3.21E-6 6.0076344,-5.1036632,-0.9039712,4.7436886,-1.7315079,3.9999967 C01 [X(C20H19N1O3)] 0.3514203 -1.247988 -0.0259823 0.000005687 0.000007964 -0.000001066 0.000000715 0.000001458 0.000002583 0.000005350 -0.000001123 -0.000005383 -0.000009129 -0.000003238 0.000003942 -0.000005591 0.000002205 -0.000007051 0.000002143 -0.000012452 0.000006926 0.000001239 0.000000727 0.000002886 -0.000007291 -0.000007845 -0.000004394 0.000008395 -0.000000272 0.000001503 -0.000001699 0.000003121 0.000002811 -0.000009740 0.000000638 -0.000001594 0.000004515 -0.000000174 -0.000004013 -0.000003943 0.000002027 0.000001548 0.000007101 0.000000523 -0.000000050 0.000001791 0.000001416 -0.000003037 0.000002127 0.000001466 0.000004120 0.000000866 0.000000104 -0.000000796 0.000000312 0.000001370 -0.000002126 -0.000000326 -0.000001319 0.000000214 0.000009746 0.000003115 0.000002913 -0.000004204 -0.000002748 0.000001556 -0.000000000 -0.000000155 -0.000000373 -0.000000675 0.000001560 -0.000002715 -0.000001168 -0.000000037 0.000000014 0.000000406 -0.000000922 0.000003595 0.000001397 -0.000000999 0.000002078 0.000002441 0.000001648 -0.000001501 -0.000000895 0.000000789 0.000001541 -0.000000375 -0.000000039 0.000001659 -0.000000453 0.000001330 0.000001899 -0.000001638 -0.000001553 -0.000000281 -0.000000011 0.000000627 -0.000000990 0.000001222 -0.000001857 -0.000001506 -0.000001088 0.000000428 -0.000001938 -0.000003419 -0.000000877 0.000000213 0.000000134 0.000001206 -0.000001037 -0.000000097 0.000000237 -0.000002679 -0.000001450 0.000001089 0.000001565 -0.000000040 -0.000002146 0.000001813 -0.000000427 -0.000000265 0.000001443 -0.000000304 0.000001023 -0.000000092 -0.000000445 0.000000689 -0.000002619 -0.000001175 0.000001262 -0.000001582 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9439,1.8731,-.4309;2.5799,-.7058,.8835;-2.603,1.9042,-.5791;2.4167,-2.1619,-.9234;3.8775,-.2375,.4279;3.7285,.7138,-.759;4.5197,.4123,1.64;1.5701,1.8017,-.4962;.8737,1.0761,-1.4671;.8674,2.5634,.4407;-1.2084,1.8488,-.5358;1.882,-1.6156,.1599;-.519,1.0972,-1.479;-.524,2.5896,.4212;-3.3271,.8934,.0239;.593,-1.9144,.6298;-2.7476,-.103,.8093;-4.708,.9233,-.1833;-.1653,-2.8169,-.0915;1.6648,-3.0438,-1.6095;.3769,-3.4,-1.2445;-3.5657,-1.0759,1.3864;-5.5102,-.0531,.3997;-4.9448,-1.0596,1.1871;4.4682,-1.0938,.0905;4.7164,1.0948,-1.0242;3.3251,.1909,-1.6246;3.922,1.2577,1.9878;4.6122,-.3116,2.4527;5.5182,.7743,1.3818;1.3971,.4897,-2.2098;1.422,3.1236,1.1843;-1.0711,.5288,-2.2184;-1.0798,3.1695,1.1488;.224,-1.4273,1.5231;-1.6782,-.1214,.9677;-5.1324,1.7088,-.7981;-1.1711,-3.0623,.2301;2.1287,-3.473,-2.4925;-.1866,-4.1085,-1.8388;-3.1135,-1.8491,1.9985;-6.5821,-.0276,.2359;-5.5729,-1.8189,1.6388; Gaussian 16 GINC-HAMILTON28 APULGAR Optimization CONF44 octanol EM64L-G16RevC.01 123 C1[X(C20H19NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9439,1.8731,-.4309;2.5799,-.7058,.8835;-2.603,1.9042,-.5791;2.4167,-2.1619,-.9234;3.8775,-.2375,.4279;3.7285,.7138,-.759;4.5197,.4123,1.64;1.5701,1.8017,-.4962;.8737,1.0761,-1.4671;.8674,2.5634,.4407;-1.2084,1.8488,-.5358;1.882,-1.6156,.1599;-.519,1.0972,-1.479;-.524,2.5896,.4212;-3.3271,.8934,.0239;.593,-1.9144,.6298;-2.7476,-.103,.8093;-4.708,.9233,-.1833;-.1653,-2.8169,-.0915;1.6648,-3.0438,-1.6095;.3769,-3.4,-1.2445;-3.5657,-1.0759,1.3864;-5.5102,-.0531,.3997;-4.9448,-1.0596,1.1871;4.4682,-1.0938,.0905;4.7164,1.0948,-1.0242;3.3251,.1909,-1.6246;3.922,1.2577,1.9878;4.6122,-.3116,2.4527;5.5182,.7743,1.3818;1.3971,.4897,-2.2098;1.422,3.1236,1.1843;-1.0711,.5288,-2.2184;-1.0798,3.1695,1.1488;.224,-1.4273,1.5231;-1.6782,-.1214,.9677;-5.1324,1.7088,-.7981;-1.1711,-3.0623,.2301;2.1287,-3.473,-2.4925;-.1866,-4.1085,-1.8388;-3.1135,-1.8491,1.9985;-6.5821,-.0276,.2359;-5.5729,-1.8189,1.6388; Optimization CONF44 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 6 8 5 12 11 15 12 20 6 7 25 26 27 28 29 30 9 10 13 31 14 32 13 14 16 33 34 17 18 19 35 22 36 23 37 21 38 21 39 40 24 41 24 42 43 1.4377 1.3772 1.4529 1.3558 1.3963 1.3819 1.3259 1.3467 1.5284 1.5178 1.0935 1.0915 1.0888 1.0922 1.0923 1.093 1.3979 1.3971 1.3929 1.0813 1.3917 1.0837 1.3892 1.3904 1.4041 1.0838 1.0838 1.3948 1.3967 1.382 1.0823 1.396 1.0811 1.3915 1.084 1.4012 1.0841 1.3852 1.0859 1.0829 1.3936 1.0848 1.3975 1.0846 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 5 11 12 2 2 2 6 6 7 1 1 1 5 5 26 5 5 5 28 28 29 1 1 9 8 8 13 8 8 14 3 3 13 2 2 4 9 9 11 10 10 11 3 3 17 12 12 19 15 15 22 15 15 23 16 16 21 4 4 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 3 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 15 20 6 7 25 7 25 25 5 26 27 26 27 27 28 29 30 29 30 30 9 10 10 13 31 31 14 32 32 13 14 14 4 16 16 11 33 33 11 34 34 17 18 18 19 35 35 22 36 36 23 37 37 21 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 119.4552 120.5785 118.7356 117.4447 110.9164 105.3974 109.0746 113.2589 107.4838 110.6783 112.2059 105.5395 111.4991 108.5238 110.7649 108.0456 110.7404 110.2559 109.854 108.812 108.589 108.5369 123.8329 116.2143 119.8796 119.7471 121.1538 119.0978 120.2484 118.9845 120.765 119.7437 119.4585 120.7507 120.3272 115.8953 123.7765 119.9075 120.4762 119.6161 119.4554 120.89 119.6503 123.4012 115.9595 120.636 117.907 119.5658 122.5206 119.1532 120.3658 120.4809 119.5238 119.1188 121.3573 119.2665 120.1367 120.595 123.5905 115.7593 120.6497 118.0086 121.4927 120.4987 120.842 119.0565 120.1013 120.5438 119.336 120.1202 119.3009 120.3747 120.3244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 8 8 8 6 6 12 12 12 5 5 15 15 11 11 20 20 12 12 2 2 2 7 7 7 25 25 25 2 2 2 6 6 6 25 25 25 1 1 10 10 1 1 9 9 8 8 31 31 8 8 32 32 3 3 14 14 3 3 13 13 2 2 4 4 3 3 18 18 3 3 17 17 12 12 35 35 15 15 36 36 15 15 37 37 16 16 38 38 4 4 39 39 17 17 41 41 18 18 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 6 6 6 8 8 5 5 5 12 12 11 11 15 15 12 12 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 5 26 27 9 10 6 7 25 4 16 13 14 17 18 2 16 21 39 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 11 33 11 33 11 34 11 34 9 33 9 33 10 34 10 34 19 35 19 35 22 36 22 36 23 37 23 37 21 38 21 38 24 41 24 41 24 42 24 42 20 40 20 40 19 40 19 40 23 43 23 43 22 43 22 43 -84.0181 157.9684 40.8971 -36.8292 146.2958 73.4898 -163.5718 -44.7051 4.8602 -174.7953 84.1246 -98.3532 7.6893 -172.9648 -179.0334 0.5937 0.1496 179.9 59.8805 176.1089 -65.4382 -58.3915 57.8368 176.2897 179.0363 -64.7354 53.7176 -61.2866 59.1964 178.77 60.1411 -179.3758 -59.8022 -179.0778 -58.5948 60.9788 -177.9581 2.4628 -1.1915 179.2294 177.7851 -2.7369 0.7786 -179.7433 0.6482 -179.21 -179.764 0.3778 0.1801 179.4287 -179.2886 -0.04 177.8067 -2.3338 0.3172 -179.8234 -178.2285 2.5135 -0.7318 -179.9899 178.743 -0.3515 -0.8993 -179.9938 179.4436 -0.6224 0.1271 -179.939 -179.444 0.6327 -0.0786 179.9981 0.4543 -179.0633 179.5202 0.0027 -0.0529 -179.8855 -179.9868 0.1807 -0.0454 -179.939 179.8762 -0.0175 0.2112 -179.7609 179.7265 -0.2456 -0.545 179.4274 179.7163 -0.3113 -0.0685 179.9956 179.7623 -0.1736 0.1181 -179.946 -179.9891 -0.0531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00274 0.00444 0.00529 0.00787 0.01109 0.01458 0.01575 0.01656 0.01731 0.01750 0.01754 0.01792 0.01810 0.01926 0.02107 0.02136 0.02218 0.02245 0.02287 0.02400 0.02513 0.02531 0.02589 0.02713 0.02859 0.02927 0.02937 0.02978 0.03027 0.03169 0.03638 0.03922 0.04406 0.04415 0.04484 0.04708 0.05129 0.06259 0.06900 0.08472 0.09935 0.10524 0.10648 0.10682 0.11061 0.11120 0.11191 0.11336 0.11504 0.11989 0.12105 0.12165 0.12413 0.12436 0.13039 0.13429 0.13687 0.15001 0.17261 0.17375 0.17963 0.18112 0.18837 0.18994 0.19264 0.19390 0.19435 0.19956 0.20873 0.21316 0.21470 0.22342 0.22972 0.25450 0.25904 0.26519 0.28115 0.29152 0.29714 0.31246 0.31838 0.32052 0.32658 0.33604 0.33613 0.33741 0.34096 0.34170 0.34504 0.34953 0.35137 0.35378 0.35427 0.35656 0.35737 0.35778 0.35819 0.35886 0.35980 0.36049 0.36081 0.36206 0.36604 0.38152 0.39187 0.40013 0.40839 0.41160 0.42835 0.44705 0.46013 0.46403 0.46524 0.46805 0.47088 0.47451 0.48892 0.50936 0.51231 0.51934 0.56942 0.98058 Angle between quadratic step and forces= 72.44 degrees. 1 2 0.00030288 0.00000008 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.71689 2.60259 2.74550 2.56211 2.63859 2.61148 2.50560 2.54490 2.88834 2.86827 2.06647 2.06267 2.05758 2.06401 2.06407 2.06552 2.64170 2.64007 2.63225 2.04339 2.62998 2.04784 2.62513 2.62749 2.65342 2.04801 2.04806 2.63588 2.63942 2.61158 2.04523 2.63811 2.04305 2.62963 2.04855 2.64792 2.04869 2.61768 2.05208 2.04646 2.63345 2.05000 2.64087 2.04969 2.04850 2.08489 2.10449 2.07233 2.04980 1.93586 1.83953 1.90371 1.97674 1.87595 1.93170 1.95836 1.84201 1.94603 1.89410 1.93321 1.88575 1.93278 1.92433 1.91731 1.89913 1.89524 1.89433 2.16129 2.02832 2.09229 2.08998 2.11453 2.07865 2.09873 2.07667 2.10775 2.08992 2.08494 2.10750 2.10011 2.02276 2.16031 2.09278 2.10271 2.08770 2.08489 2.10993 2.08829 2.15376 2.02387 2.10550 2.05787 2.08682 2.13839 2.07962 2.10078 2.10279 2.08608 2.07901 2.11809 2.08159 2.09678 2.10478 2.15706 2.02038 2.10573 2.05964 2.12045 2.10310 2.10909 2.07793 2.09616 2.10389 2.08281 2.09649 2.08219 2.10093 2.10006 -1.46639 2.75707 0.71379 -0.64279 2.55334 1.28264 -2.85487 -0.78025 0.08483 -3.05075 1.46825 -1.71659 0.13420 -3.01880 -3.12472 0.01036 0.00261 3.13985 1.04511 3.07368 -1.14211 -1.01912 1.00944 3.07684 3.12477 -1.12985 0.93755 -1.06965 1.03317 3.12013 1.04966 -3.13070 -1.04375 -3.12550 -1.02267 1.06428 -3.10595 0.04298 -0.02080 3.12814 3.10293 -0.04777 0.01359 -3.13711 0.01131 -3.12780 -3.13747 0.00659 0.00314 3.13162 -3.12918 -0.00070 3.10331 -0.04073 0.00554 -3.13851 -3.11067 0.04387 -0.01277 -3.14142 3.11965 -0.00613 -0.01570 -3.14148 3.13188 -0.01086 0.00222 -3.14053 -3.13189 0.01104 -0.00137 3.14156 0.00793 -3.12524 3.13322 0.00005 -0.00092 -3.13959 -3.14136 0.00315 -0.00079 -3.14053 3.13943 -0.00031 0.00369 -3.13742 3.13682 -0.00429 -0.00951 3.13160 3.13664 -0.00543 -0.00120 3.14152 3.13744 -0.00303 0.00206 -3.14065 -3.14140 -0.00093 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 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-0.00022 -0.00021 0.00005 0.00010 -0.00014 -0.00012 0.00004 0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00001 -0.00004 -0.00005 0.00004 -0.00000 -0.00001 0.00015 0.00014 0.00015 0.00020 0.00020 0.00021 0.00018 0.00017 0.00018 0.00001 0.00004 -0.00001 0.00002 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 0.00003 0.00001 -0.00002 -0.00005 -0.00004 0.00000 0.00001 -0.00006 -0.00004 -0.00005 -0.00004 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00002 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00006 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00003 -0.00002 -0.00004 0.00006 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00026 0.00030 0.00035 -0.00006 -0.00004 0.00006 0.00007 0.00003 -0.00022 -0.00021 0.00005 0.00010 -0.00014 -0.00012 0.00004 0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00001 -0.00004 -0.00005 0.00004 -0.00000 -0.00001 0.00015 0.00014 0.00015 0.00020 0.00020 0.00021 0.00018 0.00017 0.00018 0.00001 0.00004 -0.00001 0.00002 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 0.00003 0.00001 -0.00002 -0.00005 -0.00004 0.00000 0.00001 -0.00006 -0.00004 -0.00005 -0.00004 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00002 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 2.71692 2.60262 2.74549 2.56211 2.63858 2.61149 2.50559 2.54488 2.88831 2.86829 2.06647 2.06267 2.05759 2.06401 2.06407 2.06552 2.64169 2.64009 2.63226 2.04339 2.62997 2.04784 2.62513 2.62750 2.65343 2.04801 2.04807 2.63588 2.63942 2.61158 2.04523 2.63811 2.04304 2.62963 2.04855 2.64792 2.04869 2.61769 2.05208 2.04646 2.63345 2.05000 2.64087 2.04969 2.04850 2.08486 2.10451 2.07230 2.04981 1.93592 1.83951 1.90371 1.97673 1.87594 1.93168 1.95840 1.84198 1.94601 1.89406 1.93327 1.88573 1.93278 1.92432 1.91733 1.89913 1.89523 1.89433 2.16129 2.02831 2.09230 2.08997 2.11456 2.07863 2.09873 2.07667 2.10775 2.08991 2.08497 2.10749 2.10012 2.02275 2.16030 2.09279 2.10269 2.08770 2.08490 2.10994 2.08828 2.15375 2.02388 2.10549 2.05786 2.08684 2.13836 2.07962 2.10077 2.10279 2.08608 2.07902 2.11808 2.08160 2.09677 2.10479 2.15706 2.02039 2.10573 2.05963 2.12045 2.10311 2.10909 2.07793 2.09617 2.10389 2.08280 2.09649 2.08219 2.10094 2.10005 -1.46614 2.75737 0.71414 -0.64285 2.55330 1.28270 -2.85480 -0.78022 0.08461 -3.05096 1.46830 -1.71649 0.13407 -3.01893 -3.12468 0.01039 0.00263 3.13985 1.04513 3.07365 -1.14215 -1.01912 1.00941 3.07679 3.12481 -1.12985 0.93754 -1.06950 1.03332 3.12028 1.04986 -3.13050 -1.04354 -3.12532 -1.02250 1.06446 -3.10594 0.04302 -0.02080 3.12816 3.10293 -0.04777 0.01361 -3.13710 0.01131 -3.12778 -3.13750 0.00659 0.00313 3.13160 -3.12919 -0.00071 3.10337 -0.04070 0.00554 -3.13853 -3.11072 0.04383 -0.01277 -3.14141 3.11959 -0.00618 -0.01575 -3.14152 3.13191 -0.01084 0.00223 -3.14052 -3.13192 0.01102 -0.00139 3.14155 0.00796 -3.12521 3.13323 0.00006 -0.00093 -3.13960 -3.14136 0.00315 -0.00079 -3.14052 3.13943 -0.00030 0.00370 -3.13740 3.13683 -0.00428 -0.00955 3.13156 3.13662 -0.00546 -0.00120 3.14151 3.13744 -0.00304 0.00206 -3.14064 -3.14140 -0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001134 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.972958e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 6 8 5 12 11 15 12 20 6 7 25 26 27 28 29 30 9 10 13 31 14 32 13 14 16 33 34 17 18 19 35 22 36 23 37 21 38 21 39 40 24 41 24 42 43 1.4377 1.3772 1.4529 1.3558 1.3963 1.3819 1.3259 1.3467 1.5284 1.5178 1.0935 1.0915 1.0888 1.0922 1.0923 1.093 1.3979 1.3971 1.3929 1.0813 1.3917 1.0837 1.3892 1.3904 1.4041 1.0838 1.0838 1.3948 1.3967 1.382 1.0823 1.396 1.0811 1.3915 1.084 1.4012 1.0841 1.3852 1.0859 1.0829 1.3936 1.0848 1.3975 1.0846 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 5 11 12 2 2 2 6 6 7 1 1 1 5 5 26 5 5 5 28 28 29 1 1 9 8 8 13 8 8 14 3 3 13 2 2 4 9 9 11 10 10 11 3 3 17 12 12 19 15 15 22 15 15 23 16 16 21 4 4 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 3 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 15 20 6 7 25 7 25 25 5 26 27 26 27 27 28 29 30 29 30 30 9 10 10 13 31 31 14 32 32 13 14 14 4 16 16 11 33 33 11 34 34 17 18 18 19 35 35 22 36 36 23 37 37 21 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 119.4552 120.5785 118.7356 117.4447 110.9164 105.3974 109.0746 113.2589 107.4838 110.6783 112.2059 105.5395 111.4991 108.5238 110.7649 108.0456 110.7404 110.2559 109.854 108.812 108.589 108.5369 123.8329 116.2143 119.8796 119.7471 121.1538 119.0978 120.2484 118.9845 120.765 119.7437 119.4585 120.7507 120.3272 115.8953 123.7765 119.9075 120.4762 119.6161 119.4554 120.89 119.6503 123.4012 115.9595 120.636 117.907 119.5658 122.5206 119.1532 120.3658 120.4809 119.5238 119.1188 121.3573 119.2665 120.1367 120.595 123.5905 115.7593 120.6497 118.0086 121.4927 120.4987 120.842 119.0565 120.1013 120.5438 119.336 120.1202 119.3009 120.3747 120.3244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 8 8 8 6 6 12 12 12 5 5 15 15 11 11 20 20 12 12 2 2 2 7 7 7 25 25 25 2 2 2 6 6 6 25 25 25 1 1 10 10 1 1 9 9 8 8 31 31 8 8 32 32 3 3 14 14 3 3 13 13 2 2 4 4 3 3 18 18 3 3 17 17 12 12 35 35 15 15 36 36 15 15 37 37 16 16 38 38 4 4 39 39 17 17 41 41 18 18 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 6 6 6 8 8 5 5 5 12 12 11 11 15 15 12 12 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 5 26 27 9 10 6 7 25 4 16 13 14 17 18 2 16 21 39 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 11 33 11 33 11 34 11 34 9 33 9 33 10 34 10 34 19 35 19 35 22 36 22 36 23 37 23 37 21 38 21 38 24 41 24 41 24 42 24 42 20 40 20 40 19 40 19 40 23 43 23 43 22 43 22 -84.0181 157.9684 40.8971 -36.8292 146.2958 73.4898 -163.5718 -44.7051 4.8602 -174.7953 84.1246 -98.3532 7.6893 -172.9648 -179.0334 0.5937 0.1496 179.9 59.8805 176.1089 -65.4382 -58.3915 57.8368 176.2897 179.0363 -64.7354 53.7176 -61.2866 59.1964 178.77 60.1411 -179.3758 -59.8022 -179.0778 -58.5948 60.9788 -177.9581 2.4628 -1.1915 179.2294 177.7851 -2.7369 0.7786 -179.7433 0.6482 -179.21 -179.764 0.3778 0.1801 179.4287 -179.2886 -0.04 177.8067 -2.3338 0.3172 -179.8234 -178.2285 2.5135 -0.7318 -179.9899 178.743 -0.3515 -0.8993 -179.9938 179.4436 -0.6224 0.1271 -179.939 -179.444 0.6327 -0.0786 179.9981 0.4543 -179.0633 179.5202 0.0027 -0.0529 -179.8855 -179.9868 0.1807 -0.0454 -179.939 179.8762 -0.0175 0.2112 -179.7609 179.7265 -0.2456 -0.545 179.4274 179.7163 -0.3113 -0.0685 179.9956 179.7623 -0.1736 0.1181 -179.946 -179.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 666 A 642 A 642 1016 666 85 85 2014.3995936653 43 43 43 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 -0.0471249001 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.917399 0.000000 5.548954 5.984395 0.000000 4.099049 2.326299 6.469116 0.000000 2.462555 1.452856 6.899138 2.768308 0.000000 1.437719 2.456108 6.444886 3.165117 1.528442 0.000000 2.984266 2.363383 7.608035 4.197677 1.517823 2.544036 0.000000 1.377233 3.034980 4.175138 4.075542 3.215127 2.431291 3.897965 0.000000 2.448440 3.407602 3.682593 3.627897 3.786850 2.963553 4.836163 1.397930 0.000000 2.355508 3.717054 3.676610 5.156554 4.111758 3.611938 4.405110 1.397067 2.419068 0.000000 4.153775 4.784511 1.396283 5.420122 5.581106 5.070613 6.293581 2.779227 2.408235 2.402757 0.000000 3.694337 1.355809 5.748936 1.325906 2.439908 3.111324 3.641511 3.493735 3.302957 4.309570 4.694336 0.000000 3.700360 4.293632 2.409147 4.421446 4.974720 4.325138 5.965410 2.413867 1.392926 2.785164 1.389161 3.976223 0.000000 3.642246 4.550545 2.406735 5.747427 5.231275 4.795289 5.627145 2.418181 2.794631 1.391723 1.390407 4.851899 2.416229 0.000000 6.363381 6.179688 1.381937 6.574507 7.304053 7.101165 8.025912 5.007818 4.461315 4.533866 2.390547 5.783464 3.191498 3.300353 0.000000 4.582275 2.339366 5.124163 2.408258 3.693362 4.320606 4.674737 4.004024 3.663187 4.490142 4.331847 1.404132 3.840966 4.645102 4.859809 0.000000 6.151140 5.361928 2.444917 5.823351 6.637438 6.713130 7.332699 4.896410 4.436912 4.507014 2.826261 4.913505 3.412243 3.513565 1.394847 3.804271 0.000000 7.714688 7.543563 2.355929 7.799256 8.685237 8.458746 9.420006 6.347035 5.729522 5.845041 3.637043 7.070520 4.388286 4.544065 1.396723 6.067450 2.425280 0.000000 5.637304 3.597688 5.335629 2.790703 4.823685 5.298459 5.947742 4.950511 4.257656 5.504303 4.801457 2.387031 4.167780 5.442611 4.876134 1.381986 3.852888 5.885016 0.000000 5.215448 3.538068 6.615048 1.346701 4.113642 4.370552 5.536591 4.972668 4.197599 6.023251 5.774560 2.284199 4.683374 6.375714 6.564240 2.727394 5.828228 7.641023 2.388560 0.000000 5.920928 4.079170 6.120291 2.407608 5.005249 5.328465 6.325866 5.389064 4.509137 6.216328 5.528612 2.724271 4.591600 6.281880 5.810569 2.401388 4.985098 6.758267 1.401217 1.385214 0.000000 7.373905 6.177150 3.697488 6.504114 7.551339 7.810926 8.225073 6.180731 5.699298 5.812968 4.219639 5.610027 4.713296 4.860003 2.406591 4.309253 1.396028 2.786719 4.096035 6.340825 5.278949 0.000000 8.710449 8.130723 3.638792 8.308631 9.389566 9.342556 10.116968 7.373816 6.746377 6.893496 4.795506 7.559307 5.455633 5.643244 2.408895 6.384808 2.793265 1.391541 6.037164 8.028821 6.968762 2.408560 0.000000 8.570366 7.539075 4.169915 7.737001 8.893016 9.064122 9.588953 7.311978 6.742500 6.889446 5.038613 6.925982 5.598889 5.783353 2.790049 5.630988 2.426040 2.421960 5.250345 7.446153 6.301678 1.393562 1.397486 0.000000 3.376032 2.084466 7.709559 2.525400 1.093530 2.129845 2.161435 4.138485 4.478296 5.144243 6.424547 2.639229 5.668861 6.212746 8.044859 3.997681 7.318828 9.399279 4.946915 3.814613 4.882556 8.137699 10.037235 9.476694 0.000000 2.024668 3.383240 7.377391 3.988115 2.141866 1.091517 2.757300 3.267652 3.868176 4.372374 5.992532 4.096628 5.255122 5.637819 8.113982 5.365944 7.778630 9.463420 6.324766 5.175159 6.251620 8.894681 10.388802 10.142476 2.468624 0.000000 2.097617 2.765834 6.258610 2.617741 2.168344 1.088827 3.483376 2.635906 2.611077 3.991817 4.948407 2.920695 3.952174 4.975377 6.889313 4.120518 6.548841 8.194189 4.855937 3.635880 4.661608 7.625825 9.067445 8.823843 2.428722 1.764446 0.000000 2.680571 2.622286 7.041388 4.736566 2.161232 2.806768 1.092229 3.463739 4.611019 3.664527 5.747950 3.969721 5.636210 4.898415 7.519193 4.794648 6.908172 8.905186 6.134520 6.044652 6.686512 7.865869 9.654290 9.199481 3.070413 3.119269 3.813632 0.000000 3.983891 2.597741 8.133866 4.431919 2.155171 3.485290 1.092259 4.734620 5.591715 5.131998 6.890438 3.796202 6.616069 6.238931 8.389472 4.695317 7.543874 9.764217 5.964427 5.714250 6.414409 8.282399 10.331694 9.669386 2.492438 3.752033 4.305047 1.776341 0.000000 3.334680 3.327602 8.430565 4.853324 2.150670 2.790980 1.093027 4.491086 5.457002 5.071144 7.076658 4.519581 6.688524 6.381667 8.949685 5.661473 8.331855 10.346362 6.882589 6.194653 7.124240 9.270346 11.102860 10.624260 2.501914 2.556278 3.766772 1.774488 1.773932 0.000000 2.733258 3.520850 4.545345 3.118616 3.693120 2.755084 4.957572 2.165056 1.081316 3.406691 3.381966 3.206725 2.138788 3.875798 5.241199 3.806476 5.161812 6.447249 4.226344 3.594142 4.135549 6.325548 7.403623 7.359253 4.150965 3.576223 2.036885 4.958248 5.719920 5.473917 0.000000 2.547369 4.011928 4.560286 5.776563 4.230723 3.860467 4.141797 2.143220 3.394539 1.083673 3.391613 4.870409 3.868722 2.157349 5.373416 5.135719 5.285480 6.654974 6.279859 6.774987 7.039069 6.523259 7.665575 7.618050 5.316167 4.454958 4.484693 3.221315 4.856618 4.726194 4.296206 0.000000 4.595928 4.947274 2.631730 4.591514 5.663876 5.019965 6.793963 3.400316 2.155471 3.868851 2.142969 4.356136 1.083760 3.393206 3.201706 4.104955 3.518151 4.186300 4.066713 4.540894 4.298999 4.668343 5.186394 5.396936 6.216711 5.936414 4.448922 6.569173 7.404408 7.512670 2.468465 4.952441 0.000000 4.512947 5.336853 2.627978 6.704041 6.058305 5.726219 6.260830 3.405712 3.878332 2.158755 2.144476 5.713817 3.393268 1.083788 3.390597 5.377139 3.688638 4.470361 6.181589 7.331183 7.142052 4.925424 5.529397 5.729337 7.076417 6.528560 5.997236 5.420022 6.798340 7.023159 4.959418 2.502450 4.279186 0.000000 4.702042 2.545548 4.848678 3.366457 3.995428 4.698289 4.674515 4.039361 3.953564 4.184631 4.125953 2.154676 3.992193 4.231929 4.499255 1.082291 3.330644 5.723767 2.165511 3.808127 3.402102 3.808326 6.002578 5.192697 4.491853 5.747302 4.705652 4.593539 4.622282 5.735484 4.357199 4.718101 4.416167 4.792799 0.000000 5.224794 4.298847 2.711170 4.950635 5.583144 5.736855 6.257089 4.048824 3.724851 3.737049 2.522397 3.944682 2.968970 2.996702 2.153859 2.913332 1.081134 3.405223 3.267536 5.134047 4.457256 2.156137 3.874398 3.405715 6.284378 6.807181 5.643614 5.857026 6.466144 7.263754 4.463955 4.493070 3.307967 3.349744 2.373272 0.000000 8.086322 8.254494 2.546395 8.484538 9.298931 8.916640 10.039300 6.709918 6.076249 6.185597 3.935176 7.821197 4.703275 4.847644 2.144667 6.924302 3.399094 1.084047 6.756703 8.333554 7.526790 3.870606 2.163680 3.411830 10.040660 9.870466 8.632251 9.483955 10.469293 10.911432 6.790640 6.992183 4.461406 4.727259 6.626724 4.289333 0.000000 6.459843 4.477712 5.231808 3.874791 5.788592 6.264521 6.815166 5.630392 4.918220 5.987371 4.970613 3.379279 4.544012 5.692089 4.509856 2.142340 3.402691 5.344678 1.084118 3.380420 2.164497 3.319127 5.283157 4.378034 5.974673 7.315604 5.851437 6.905945 6.778879 7.797002 5.016568 6.774963 4.347646 6.299876 2.508252 3.074175 6.285914 0.000000 5.787557 4.388393 7.413858 2.064923 4.696347 4.805642 6.155502 5.667487 4.829213 6.828844 6.579278 3.247500 5.378173 7.230644 7.427296 3.812692 6.785108 8.449947 3.384972 1.085913 2.152138 7.295100 8.855162 8.330616 4.219711 5.451311 3.950781 6.757863 6.373142 6.673712 4.039656 7.585092 5.131162 8.226616 4.892636 6.140001 9.080024 4.297742 0.000000 6.896551 5.161612 6.601422 3.377045 6.053097 6.304708 7.395222 6.310290 5.304988 7.128900 6.183121 3.806383 5.228699 7.077161 6.192875 3.393484 5.441969 6.964379 2.172912 2.148077 1.082938 5.569230 7.056727 6.410292 5.871823 7.195667 5.555429 7.766577 7.474074 8.170620 4.877475 8.001856 4.736184 7.917895 4.319644 5.098865 7.706174 2.518734 2.488418 0.000000 7.513270 5.913073 4.581684 6.262480 7.344261 7.809281 7.969168 6.441129 6.038629 6.143579 4.870929 5.328200 5.244500 5.375431 3.386120 3.951652 2.144001 3.871502 3.741199 6.105523 5.010558 1.084811 3.395005 2.152953 7.854462 8.894383 7.664420 7.690889 7.890254 9.042568 6.597322 6.779398 5.254392 5.481253 3.397431 2.471355 4.955336 2.893442 7.091373 5.328824 0.000000 9.736647 9.209802 4.497723 9.320832 10.463493 10.384957 11.198850 8.386926 7.727031 7.889809 5.743880 8.612099 6.400519 6.601855 3.389403 7.429439 3.877892 2.142843 7.004445 8.973013 7.873582 3.394354 1.084647 2.156550 11.102532 11.423781 10.082702 10.726410 11.415185 12.180815 8.361567 8.654119 6.058444 6.428811 7.066708 4.959022 2.487131 6.203890 9.756747 7.865133 4.296016 0.000000 9.510617 8.262997 5.253732 8.397428 9.658058 9.933803 10.336291 8.287968 7.719263 7.881449 6.101611 7.602898 6.615617 6.812454 3.874069 6.248631 3.408084 3.404059 5.764711 8.027260 6.798104 2.155189 2.158194 1.084020 10.185609 11.020486 9.688311 9.986999 10.328148 11.393119 8.289886 8.576893 6.376298 6.731478 5.811244 4.301246 4.310177 4.786038 8.894916 6.807929 2.485768 2.489096 0.000000 C20H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8455,-2.028,.3277;2.5448,.5138,-1.0722;-2.6819,-1.7677,.7412;2.544,2.0448,.6793;3.8387,-.0028,-.6603;3.7018,-.8989,.5703;4.3869,-.731,-1.874;1.4818,-1.8835,.4555;.8713,-1.0862,1.428;.6965,-2.6434,-.415;-1.2903,-1.7858,.6293;1.9297,1.4855,-.3541;-.5184,-1.035,1.5071;-.6918,-2.5972,-.3281;-3.3841,-.7448,.1326;.6354,1.832,-.7738;-2.7956,.1895,-.7197;-4.7529,-.6955,.4064;-.0405,2.7994,-.0547;1.8718,2.9899,1.3637;.5866,3.3977,1.0463;-3.5922,1.1804,-1.2964;-5.5336,.2977,-.1771;-4.9588,1.2428,-1.0311;4.4871,.8342,-.3867;4.6816,-1.3198,.8035;3.3683,-.323,1.432;3.7314,-1.5573,-2.158;4.4747,-.0446,-2.7191;5.3778,-1.1338,-1.6491;1.4594,-.4994,2.1202;1.185,-3.2596,-1.1606;-1.0042,-.411,2.2481;-1.3111,-3.1752,-1.004;.1988,1.3306,-1.6278;-1.7359,.1466,-.9294;-5.1846,-1.4339,1.0724;-1.0476,3.0838,-.3378;2.3997,3.4283,2.2054;.0891,4.1566,1.6373;-3.1332,1.9051,-1.9605;-6.596,.3338,.0385;-5.5702,2.0155,-1.483; 0.3935950 0.1670549 0.1350024 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= 642 RedAO= T EigKep= 1.34D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 7.35D-07 NBFU= 641 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1054.31637717147 -1054.31637717 1 1.049832922340e+03 -6.485157786979e+03 2.366656232503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677814 LenY= 1414233592 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13319 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= 790000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.73D-14 1.00D-09 XBig12= 3.31D+02 6.64D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.73D-14 1.00D-09 XBig12= 5.79D+01 1.10D+00. 129 vectors produced by pass 2 Test12= 4.73D-14 1.00D-09 XBig12= 4.10D-01 6.21D-02. 129 vectors produced by pass 3 Test12= 4.73D-14 1.00D-09 XBig12= 1.34D-03 2.60D-03. 129 vectors produced by pass 4 Test12= 4.73D-14 1.00D-09 XBig12= 2.91D-06 1.01D-04. 122 vectors produced by pass 5 Test12= 4.73D-14 1.00D-09 XBig12= 4.85D-09 4.73D-06. 45 vectors produced by pass 6 Test12= 4.73D-14 1.00D-09 XBig12= 7.15D-12 1.62D-07. 3 vectors produced by pass 7 Test12= 4.73D-14 1.00D-09 XBig12= 1.05D-14 6.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 815 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 338.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.895 -35.738 313.484 3.058 22.650 287.563 449.201 -34.516 351.382 3.506 30.656 340.934 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98781.400S Tue Oct 8 08:41:31 2024 -19.16519 -19.15842 -19.15189 -14.31447 -10.26935 -10.24145 -10.23766 -10.23251 -10.23149 -10.22236 -10.21123 -10.19159 -10.18077 -10.18063 -10.18003 -10.17877 -10.17834 -10.17805 -10.17655 -10.17596 -10.17441 -10.17414 -10.17079 -10.15796 -1.08269 -1.08135 -1.06094 -0.94598 -0.86818 -0.85445 -0.81128 -0.80235 -0.76848 -0.76017 -0.75302 -0.74923 -0.72985 -0.69376 -0.65387 -0.63694 -0.63282 -0.62654 -0.61380 -0.59417 -0.57694 -0.55186 -0.55065 -0.51976 -0.51172 -0.50159 -0.49813 -0.49245 -0.48394 -0.47772 -0.45691 -0.44915 -0.44774 -0.44237 -0.43562 -0.43121 -0.42819 -0.42174 -0.41600 -0.40951 -0.39914 -0.39387 -0.39020 -0.38099 -0.37875 -0.37109 -0.36832 -0.36639 -0.35285 -0.34956 -0.34300 -0.33587 -0.32495 -0.30762 -0.29418 -0.27753 -0.26762 -0.26113 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.106855 0.020592 -0.053271 -0.058365 0.098197 -0.232053 -0.507383 -0.449468 0.404656 -0.306147 -0.525050 -0.748501 0.190313 -0.008345 -0.850935 0.681268 1.052622 -0.221455 -0.301475 -0.162812 -0.266315 -0.367107 -0.289616 -0.197795 0.188649 0.186425 0.192675 0.173603 0.163099 0.168520 0.162862 0.161062 0.163702 0.164139 0.162288 0.181535 0.156552 0.178551 0.159450 0.161677 0.162391 0.162105 0.156015 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.106855 0.020592 -0.053271 -0.058365 0.286846 0.147048 -0.002161 -0.449468 0.567518 -0.145085 -0.525050 -0.748501 0.354016 0.155794 -0.850935 0.843556 1.234157 -0.064904 -0.122924 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H19NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9439,1.8731,-.4309;2.5799,-.7058,.8835;-2.603,1.9042,-.5791;2.4167,-2.1619,-.9234;3.8775,-.2375,.4279;3.7285,.7138,-.759;4.5197,.4123,1.64;1.5701,1.8017,-.4962;.8737,1.0761,-1.4671;.8674,2.5634,.4407;-1.2084,1.8488,-.5358;1.882,-1.6156,.1599;-.519,1.0972,-1.479;-.524,2.5896,.4212;-3.3271,.8934,.0239;.593,-1.9144,.6298;-2.7476,-.103,.8093;-4.708,.9233,-.1833;-.1653,-2.8169,-.0915;1.6648,-3.0438,-1.6095;.3769,-3.4,-1.2445;-3.5657,-1.0759,1.3864;-5.5102,-.0531,.3997;-4.9448,-1.0596,1.1871;4.4682,-1.0938,.0905;4.7164,1.0948,-1.0242;3.3251,.1909,-1.6246;3.922,1.2577,1.9878;4.6122,-.3116,2.4527;5.5182,.7743,1.3818;1.3971,.4897,-2.2098;1.422,3.1236,1.1843;-1.0711,.5288,-2.2184;-1.0798,3.1695,1.1488;.224,-1.4273,1.5231;-1.6782,-.1214,.9677;-5.1324,1.7088,-.7981;-1.1711,-3.0623,.2301;2.1287,-3.473,-2.4925;-.1866,-4.1085,-1.8388;-3.1135,-1.8491,1.9985;-6.5821,-.0276,.2359;-5.5729,-1.8189,1.6388; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF44 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 85 85 2014.3995936653 43 43 43 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 -0.0471249001 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.917399 0.000000 5.548954 5.984395 0.000000 4.099049 2.326299 6.469116 0.000000 2.462555 1.452856 6.899138 2.768308 0.000000 1.437719 2.456108 6.444886 3.165117 1.528442 0.000000 2.984266 2.363383 7.608035 4.197677 1.517823 2.544036 0.000000 1.377233 3.034980 4.175138 4.075542 3.215127 2.431291 3.897965 0.000000 2.448440 3.407602 3.682593 3.627897 3.786850 2.963553 4.836163 1.397930 0.000000 2.355508 3.717054 3.676610 5.156554 4.111758 3.611938 4.405110 1.397067 2.419068 0.000000 4.153775 4.784511 1.396283 5.420122 5.581106 5.070613 6.293581 2.779227 2.408235 2.402757 0.000000 3.694337 1.355809 5.748936 1.325906 2.439908 3.111324 3.641511 3.493735 3.302957 4.309570 4.694336 0.000000 3.700360 4.293632 2.409147 4.421446 4.974720 4.325138 5.965410 2.413867 1.392926 2.785164 1.389161 3.976223 0.000000 3.642246 4.550545 2.406735 5.747427 5.231275 4.795289 5.627145 2.418181 2.794631 1.391723 1.390407 4.851899 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7.429439 3.877892 2.142843 7.004445 8.973013 7.873582 3.394354 1.084647 2.156550 11.102532 11.423781 10.082702 10.726410 11.415185 12.180815 8.361567 8.654119 6.058444 6.428811 7.066708 4.959022 2.487131 6.203890 9.756747 7.865133 4.296016 0.000000 9.510617 8.262997 5.253732 8.397428 9.658058 9.933803 10.336291 8.287968 7.719263 7.881449 6.101611 7.602898 6.615617 6.812454 3.874069 6.248631 3.408084 3.404059 5.764711 8.027260 6.798104 2.155189 2.158194 1.084020 10.185609 11.020486 9.688311 9.986999 10.328148 11.393119 8.289886 8.576893 6.376298 6.731478 5.811244 4.301246 4.310177 4.786038 8.894916 6.807929 2.485768 2.489096 0.000000 C20H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8455,-2.028,.3277;2.5448,.5138,-1.0722;-2.6819,-1.7677,.7412;2.544,2.0448,.6793;3.8387,-.0028,-.6603;3.7018,-.8989,.5703;4.3869,-.731,-1.874;1.4818,-1.8835,.4555;.8713,-1.0862,1.428;.6965,-2.6434,-.415;-1.2903,-1.7858,.6293;1.9297,1.4855,-.3541;-.5184,-1.035,1.5071;-.6918,-2.5972,-.3281;-3.3841,-.7448,.1326;.6354,1.832,-.7738;-2.7956,.1895,-.7197;-4.7529,-.6955,.4064;-.0405,2.7994,-.0547;1.8718,2.9899,1.3637;.5866,3.3977,1.0463;-3.5922,1.1804,-1.2964;-5.5336,.2977,-.1771;-4.9588,1.2428,-1.0311;4.4871,.8342,-.3867;4.6816,-1.3198,.8035;3.3683,-.323,1.432;3.7314,-1.5573,-2.158;4.4747,-.0446,-2.7191;5.3778,-1.1338,-1.6491;1.4594,-.4994,2.1202;1.185,-3.2596,-1.1606;-1.0042,-.411,2.2481;-1.3111,-3.1752,-1.004;.1988,1.3306,-1.6278;-1.7359,.1466,-.9294;-5.1846,-1.4339,1.0724;-1.0476,3.0838,-.3378;2.3997,3.4283,2.2054;.0891,4.1566,1.6373;-3.1332,1.9051,-1.9605;-6.596,.3338,.0385;-5.5702,2.0155,-1.483; 0.3935950 0.1670549 0.1350024 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= 642 RedAO= T EigKep= 1.34D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 7.35D-07 NBFU= 641 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1054.31637717143 -1054.31637717 1 1.049832922466e+03 -6.485157786930e+03 2.366656232328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677814 LenY= 1414233592 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. 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0.51139 0.52400 0.52824 0.53372 0.53555 0.54801 0.55105 0.55240 0.55854 0.56301 0.56619 0.56862 0.57295 0.57459 0.57761 0.58685 0.59076 0.59538 0.59821 0.60597 0.61029 0.61460 0.62554 0.62788 0.63268 0.63784 0.64728 0.64969 0.65504 0.65864 0.66048 0.66743 0.67337 0.67643 0.68173 0.68520 0.69061 0.69868 0.70221 0.70458 0.70877 0.71100 0.71606 0.72093 0.72277 0.72726 0.73099 0.73572 0.74016 0.74459 0.74889 0.75340 0.75607 0.75977 0.76680 0.77072 0.77254 0.77807 0.78419 0.79082 0.79789 0.80137 0.80742 0.81550 0.83044 0.83408 0.83593 0.84379 0.84794 0.84981 0.85467 0.86252 0.87609 0.88010 0.88282 0.88759 0.89331 0.89987 0.90086 0.90994 0.91999 0.93102 0.93501 0.94143 0.95025 0.95507 0.95920 0.97328 0.98307 0.99985 1.00423 1.00551 1.01539 1.02718 1.02946 1.03746 1.04421 1.04947 1.05639 1.06499 1.07508 1.07818 1.08718 1.08960 1.09347 1.10144 1.10780 1.11114 1.11938 1.12826 1.13994 1.14210 1.14651 1.15176 1.15970 1.16937 1.18520 1.18977 1.20919 1.21094 1.22742 1.25350 1.26408 1.29090 1.30237 1.30813 1.32919 1.33262 1.34763 1.35669 1.37081 1.38381 1.39372 1.41837 1.45026 1.45629 1.45984 1.48383 1.48617 1.49083 1.50702 1.51237 1.51561 1.51979 1.52678 1.53578 1.53721 1.54448 1.55093 1.56958 1.57046 1.57612 1.57874 1.58298 1.58607 1.59084 1.59496 1.60048 1.60938 1.61693 1.62715 1.63428 1.64210 1.64989 1.65505 1.66288 1.66869 1.67724 1.68020 1.68864 1.69892 1.70449 1.70988 1.72497 1.72714 1.73599 1.74351 1.74863 1.75560 1.76335 1.76598 1.77654 1.78119 1.78951 1.79418 1.80021 1.81545 1.82269 1.82922 1.83143 1.84610 1.85785 1.87534 1.88077 1.89123 1.90000 1.91235 1.91607 1.92499 1.92983 1.93264 1.93904 1.94690 1.95185 1.96437 1.97154 1.97432 1.97592 1.98751 1.98949 1.99631 2.00764 2.01393 2.03015 2.03527 2.04270 2.04615 2.06110 2.06926 2.08443 2.09262 2.09926 2.10329 2.10520 2.10881 2.12052 2.12952 2.14474 2.15388 2.16852 2.19291 2.20659 2.21620 2.23668 2.24603 2.27437 2.28325 2.30614 2.33322 2.33860 2.34363 2.34732 2.35231 2.38968 2.39155 2.40017 2.40729 2.41005 2.42857 2.44942 2.46480 2.47297 2.48679 2.49599 2.50726 2.51623 2.52093 2.54371 2.55435 2.58535 2.60020 2.61655 2.63158 2.63923 2.64609 2.65123 2.65490 2.67068 2.67689 2.67840 2.70051 2.70614 2.72029 2.72478 2.73166 2.73591 2.74738 2.75409 2.75568 2.76694 2.77264 2.77991 2.78810 2.79040 2.79544 2.80250 2.81137 2.81465 2.81952 2.82360 2.83288 2.83864 2.85083 2.85207 2.86455 2.86908 2.88259 2.89852 2.90303 2.90816 2.92096 2.92918 2.93962 2.94337 2.95100 2.96353 2.96600 2.98016 2.98851 2.99821 3.03195 3.04286 3.05460 3.06995 3.08306 3.09147 3.10816 3.13029 3.13307 3.15066 3.17541 3.17769 3.19226 3.20689 3.21436 3.24941 3.25321 3.27435 3.31095 3.32745 3.33762 3.37327 3.38321 3.39671 3.41310 3.42660 3.43817 3.46665 3.48587 3.52254 3.53227 3.53818 3.54620 3.60531 3.62573 3.64030 3.66580 3.69335 3.73538 3.76062 3.81809 3.83269 3.87037 3.88966 3.97835 3.99835 4.00204 4.01579 4.03369 4.03613 4.06659 4.08643 4.12971 4.15509 4.15665 4.16751 4.17503 4.20028 4.20981 4.23745 4.26101 4.34074 4.45499 4.53572 4.84981 4.85192 5.13284 5.16120 5.18473 5.21679 5.39853 5.44159 5.44891 5.78019 5.84753 5.90072 23.61634 23.63683 23.72090 23.83019 23.88445 23.92195 23.93947 23.95369 23.98036 23.98481 23.98798 24.00070 24.06175 24.07451 24.09455 24.10007 24.10780 24.15872 24.19395 24.19646 35.68751 49.96563 49.98562 49.99687 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.106855 0.020592 -0.053271 -0.058365 0.098197 -0.232053 -0.507383 -0.449468 0.404656 -0.306147 -0.525050 -0.748501 0.190313 -0.008345 -0.850935 0.681268 1.052622 -0.221455 -0.301475 -0.162812 -0.266315 -0.367107 -0.289616 -0.197795 0.188649 0.186425 0.192675 0.173603 0.163099 0.168520 0.162862 0.161062 0.163702 0.164139 0.162288 0.181535 0.156552 0.178551 0.159450 0.161677 0.162391 0.162105 0.156015 -0.00000 1.0516 3.1220 -0.1064 3.2961 -128.1134 -141.5174 -137.6504 -6.7321 2.4133 5.7694 7.6470 -5.7570 -1.8900 -6.7321 2.4133 5.7694 41.9852 26.0169 9.1736 -13.6364 7.1680 1.6008 20.1814 10.4515 -8.4905 15.5301 -6623.8435 -2797.9437 -951.1600 -144.7104 -92.6429 -16.3320 129.4707 -12.3024 22.0330 -1769.7572 -1418.2028 -585.1226 -57.9835 35.8833 -5.4440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON28 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1054.3163772 RMSD=3.849e-09 Dipole=0.3514204,-1.247988,-0.0259822 Quadrupole=6.0076352,-5.1036639,-0.9039713,4.7436891,-1.7315084,3.9999965 PG=C01 [X(C20H19N1O3)] 0 2.9439353282 1.8731128525 -0.4309401355 0 2.5798520025 -0.7058408287 0.8834632684 0 -2.6029538065 1.9042406974 -0.579063605 0 2.4167084019 -2.1619460907 -0.9234150389 0 3.8775399562 -0.2375444439 0.4279460094 0 3.7284868027 0.713842749 -0.7589749822 0 4.5196839376 0.4123037971 1.6400246702 0 1.5701038143 1.8017412816 -0.4962274581 0 0.8736849891 1.0761201689 -1.4671458608 0 0.8673572022 2.5633823153 0.4407067809 0 -1.2084436162 1.848760615 -0.5358227996 0 1.881989748 -1.6156219786 0.1599276514 0 -0.5190308992 1.0971841634 -1.479015087 0 -0.5239822012 2.5896080877 0.421198393 0 -3.3271024771 0.893426445 0.0239398417 0 0.5929675503 -1.9143780685 0.6297702114 0 -2.7475649415 -0.1030043848 0.8093435207 0 -4.7080468869 0.9232527103 -0.1832743889 0 -0.1653456527 -2.8169157 -0.0915290481 0 1.664849106 -3.0437873297 -1.6094670149 0 0.3769480764 -3.4000379867 -1.2444801837 0 -3.5656531453 -1.0759318508 1.3864382705 0 -5.5101703999 -0.0530544488 0.3996567073 0 -4.9447923565 -1.0596324258 1.1871303994 0 4.4681793121 -1.09376022 0.0905344951 0 4.7163735871 1.0948064314 -1.0242212237 0 3.3250681797 0.1908794676 -1.6245998893 0 3.9219561072 1.257730223 1.9877870995 0 4.6121870994 -0.311613458 2.452685099 0 5.5181720646 0.7743162134 1.3818050597 0 1.397070361 0.4897384044 -2.2097551678 0 1.4219612809 3.123563811 1.1843178986 0 -1.0710702228 0.5288317852 -2.2184499601 0 -1.0798141042 3.1695256717 1.1487582911 0 0.2239653897 -1.4273188265 1.5230588943 0 -1.6782420681 -0.1213507086 0.9676525253 0 -5.1323779866 1.7088372603 -0.7980580677 0 -1.1711397947 -3.062343329 0.2301155859 0 2.1287472211 -3.4730289877 -2.4925060466 0 -0.1866355921 -4.1085224231 -1.8387682511 0 -3.1134903953 -1.8490614936 1.9985126234 0 -6.5820833958 -0.0275597862 0.2359151395 0 -5.5729130454 -1.8189299691 1.6388283731 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H19NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9439,1.8731,-.4309;2.5799,-.7058,.8835;-2.603,1.9042,-.5791;2.4167,-2.1619,-.9234;3.8775,-.2375,.4279;3.7285,.7138,-.759;4.5197,.4123,1.64;1.5701,1.8017,-.4962;.8737,1.0761,-1.4671;.8674,2.5634,.4407;-1.2084,1.8488,-.5358;1.882,-1.6156,.1599;-.519,1.0972,-1.479;-.524,2.5896,.4212;-3.3271,.8934,.0239;.593,-1.9144,.6298;-2.7476,-.103,.8093;-4.708,.9233,-.1833;-.1653,-2.8169,-.0915;1.6648,-3.0438,-1.6095;.3769,-3.4,-1.2445;-3.5657,-1.0759,1.3864;-5.5102,-.0531,.3997;-4.9448,-1.0596,1.1871;4.4682,-1.0938,.0905;4.7164,1.0948,-1.0242;3.3251,.1909,-1.6246;3.922,1.2577,1.9878;4.6122,-.3116,2.4527;5.5182,.7743,1.3818;1.3971,.4897,-2.2098;1.422,3.1236,1.1843;-1.0711,.5288,-2.2184;-1.0798,3.1695,1.1488;.224,-1.4273,1.5231;-1.6782,-.1214,.9677;-5.1324,1.7088,-.7981;-1.1711,-3.0623,.2301;2.1287,-3.473,-2.4925;-.1866,-4.1085,-1.8388;-3.1135,-1.8491,1.9985;-6.5821,-.0276,.2359;-5.5729,-1.8189,1.6388; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF44 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 85 85 2014.3995936653 43 43 43 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 -0.0471249001 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.917399 0.000000 5.548954 5.984395 0.000000 4.099049 2.326299 6.469116 0.000000 2.462555 1.452856 6.899138 2.768308 0.000000 1.437719 2.456108 6.444886 3.165117 1.528442 0.000000 2.984266 2.363383 7.608035 4.197677 1.517823 2.544036 0.000000 1.377233 3.034980 4.175138 4.075542 3.215127 2.431291 3.897965 0.000000 2.448440 3.407602 3.682593 3.627897 3.786850 2.963553 4.836163 1.397930 0.000000 2.355508 3.717054 3.676610 5.156554 4.111758 3.611938 4.405110 1.397067 2.419068 0.000000 4.153775 4.784511 1.396283 5.420122 5.581106 5.070613 6.293581 2.779227 2.408235 2.402757 0.000000 3.694337 1.355809 5.748936 1.325906 2.439908 3.111324 3.641511 3.493735 3.302957 4.309570 4.694336 0.000000 3.700360 4.293632 2.409147 4.421446 4.974720 4.325138 5.965410 2.413867 1.392926 2.785164 1.389161 3.976223 0.000000 3.642246 4.550545 2.406735 5.747427 5.231275 4.795289 5.627145 2.418181 2.794631 1.391723 1.390407 4.851899 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7.429439 3.877892 2.142843 7.004445 8.973013 7.873582 3.394354 1.084647 2.156550 11.102532 11.423781 10.082702 10.726410 11.415185 12.180815 8.361567 8.654119 6.058444 6.428811 7.066708 4.959022 2.487131 6.203890 9.756747 7.865133 4.296016 0.000000 9.510617 8.262997 5.253732 8.397428 9.658058 9.933803 10.336291 8.287968 7.719263 7.881449 6.101611 7.602898 6.615617 6.812454 3.874069 6.248631 3.408084 3.404059 5.764711 8.027260 6.798104 2.155189 2.158194 1.084020 10.185609 11.020486 9.688311 9.986999 10.328148 11.393119 8.289886 8.576893 6.376298 6.731478 5.811244 4.301246 4.310177 4.786038 8.894916 6.807929 2.485768 2.489096 0.000000 C20H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8455,-2.028,.3277;2.5448,.5138,-1.0722;-2.6819,-1.7677,.7412;2.544,2.0448,.6793;3.8387,-.0028,-.6603;3.7018,-.8989,.5703;4.3869,-.731,-1.874;1.4818,-1.8835,.4555;.8713,-1.0862,1.428;.6965,-2.6434,-.415;-1.2903,-1.7858,.6293;1.9297,1.4855,-.3541;-.5184,-1.035,1.5071;-.6918,-2.5972,-.3281;-3.3841,-.7448,.1326;.6354,1.832,-.7738;-2.7956,.1895,-.7197;-4.7529,-.6955,.4064;-.0405,2.7994,-.0547;1.8718,2.9899,1.3637;.5866,3.3977,1.0463;-3.5922,1.1804,-1.2964;-5.5336,.2977,-.1771;-4.9588,1.2428,-1.0311;4.4871,.8342,-.3867;4.6816,-1.3198,.8035;3.3683,-.323,1.432;3.7314,-1.5573,-2.158;4.4747,-.0446,-2.7191;5.3778,-1.1338,-1.6491;1.4594,-.4994,2.1202;1.185,-3.2596,-1.1606;-1.0042,-.411,2.2481;-1.3111,-3.1752,-1.004;.1988,1.3306,-1.6278;-1.7359,.1466,-.9294;-5.1846,-1.4339,1.0724;-1.0476,3.0838,-.3378;2.3997,3.4283,2.2054;.0891,4.1566,1.6373;-3.1332,1.9051,-1.9605;-6.596,.3338,.0385;-5.5702,2.0155,-1.483; 0.3935950 0.1670549 0.1350024 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= 642 RedAO= T EigKep= 1.34D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 7.35D-07 NBFU= 641 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1054.31637717143 -1054.31637717 1 1.049832922466e+03 -6.485157786930e+03 2.366656232328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677814 LenY= 1414233592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5790 270.77 0.0042 0.000 85 86 0.68739 85 87 0.11259 -1054.14810086 2 Singlet-A 4.6738 265.27 0.0334 0.000 85 86 -0.12191 85 87 0.66434 3 Singlet-A 4.8662 254.78 0.0427 0.000 82 91 0.11419 84 86 0.39230 84 87 0.53557 85 88 -0.11336 4 Singlet-A 4.9309 251.44 0.0605 0.000 83 86 -0.37977 84 86 0.46289 84 87 -0.31783 5 Singlet-A 4.9708 249.43 0.0453 0.000 83 86 0.55832 84 86 0.34625 84 87 -0.19943 6 Singlet-A 5.1413 241.16 0.0039 0.000 84 87 0.19263 84 88 -0.13441 85 88 0.61268 85 89 0.15360 7 Singlet-A 5.1898 238.90 0.0124 0.000 83 87 0.68016 8 Singlet-A 5.2303 237.05 0.0191 0.000 84 88 -0.16686 85 88 -0.23300 85 89 0.61587 85 91 0.10216 9 Singlet-A 5.2759 235.00 0.0186 0.000 82 90 -0.13789 82 91 0.11192 84 88 0.49528 84 89 0.28795 85 88 0.11648 85 89 0.14542 85 90 0.24927 10 Singlet-A 5.2966 234.08 0.0134 0.000 80 86 0.68274 80 87 -0.10116 PT37626S Tue Oct 8 11:22:39 2024 -19.16519 -19.15842 -19.15189 -14.31447 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0.56301 0.56619 0.56862 0.57295 0.57459 0.57761 0.58685 0.59076 0.59538 0.59821 0.60597 0.61029 0.61460 0.62554 0.62788 0.63268 0.63784 0.64728 0.64969 0.65504 0.65864 0.66048 0.66743 0.67337 0.67643 0.68173 0.68520 0.69061 0.69868 0.70221 0.70458 0.70877 0.71100 0.71606 0.72093 0.72277 0.72726 0.73099 0.73572 0.74016 0.74459 0.74889 0.75340 0.75607 0.75977 0.76680 0.77072 0.77254 0.77807 0.78419 0.79082 0.79789 0.80137 0.80742 0.81550 0.83044 0.83408 0.83593 0.84379 0.84794 0.84981 0.85467 0.86252 0.87609 0.88010 0.88282 0.88759 0.89331 0.89987 0.90086 0.90994 0.91999 0.93102 0.93501 0.94143 0.95025 0.95507 0.95920 0.97328 0.98307 0.99985 1.00423 1.00551 1.01539 1.02718 1.02946 1.03746 1.04421 1.04947 1.05639 1.06499 1.07508 1.07818 1.08718 1.08960 1.09347 1.10144 1.10780 1.11114 1.11938 1.12826 1.13994 1.14210 1.14651 1.15176 1.15970 1.16937 1.18520 1.18977 1.20919 1.21094 1.22742 1.25350 1.26408 1.29090 1.30237 1.30813 1.32919 1.33262 1.34763 1.35669 1.37081 1.38381 1.39372 1.41837 1.45026 1.45629 1.45984 1.48383 1.48617 1.49083 1.50702 1.51237 1.51561 1.51979 1.52678 1.53578 1.53721 1.54448 1.55093 1.56958 1.57046 1.57612 1.57874 1.58298 1.58607 1.59084 1.59496 1.60048 1.60938 1.61693 1.62715 1.63428 1.64210 1.64989 1.65505 1.66288 1.66869 1.67724 1.68020 1.68864 1.69892 1.70449 1.70988 1.72497 1.72714 1.73599 1.74351 1.74863 1.75560 1.76335 1.76598 1.77654 1.78119 1.78951 1.79418 1.80021 1.81545 1.82269 1.82922 1.83143 1.84610 1.85785 1.87534 1.88077 1.89123 1.90000 1.91235 1.91607 1.92499 1.92983 1.93264 1.93904 1.94690 1.95185 1.96437 1.97154 1.97432 1.97592 1.98751 1.98949 1.99631 2.00764 2.01393 2.03015 2.03527 2.04270 2.04615 2.06110 2.06926 2.08443 2.09262 2.09926 2.10329 2.10520 2.10881 2.12052 2.12952 2.14474 2.15388 2.16852 2.19291 2.20659 2.21620 2.23668 2.24603 2.27437 2.28325 2.30614 2.33322 2.33860 2.34363 2.34732 2.35231 2.38968 2.39155 2.40017 2.40729 2.41005 2.42857 2.44942 2.46480 2.47297 2.48679 2.49599 2.50726 2.51623 2.52093 2.54371 2.55435 2.58535 2.60020 2.61655 2.63158 2.63923 2.64609 2.65123 2.65490 2.67068 2.67689 2.67840 2.70051 2.70614 2.72029 2.72478 2.73166 2.73591 2.74738 2.75409 2.75568 2.76694 2.77264 2.77991 2.78810 2.79040 2.79544 2.80250 2.81137 2.81465 2.81952 2.82360 2.83288 2.83864 2.85083 2.85207 2.86455 2.86908 2.88259 2.89852 2.90303 2.90816 2.92096 2.92918 2.93962 2.94337 2.95100 2.96353 2.96600 2.98016 2.98851 2.99821 3.03195 3.04286 3.05460 3.06995 3.08306 3.09147 3.10816 3.13029 3.13307 3.15066 3.17541 3.17769 3.19226 3.20689 3.21436 3.24941 3.25321 3.27435 3.31095 3.32745 3.33762 3.37327 3.38321 3.39671 3.41310 3.42660 3.43817 3.46665 3.48587 3.52254 3.53227 3.53818 3.54620 3.60531 3.62573 3.64030 3.66580 3.69335 3.73538 3.76062 3.81809 3.83269 3.87037 3.88966 3.97835 3.99835 4.00204 4.01579 4.03369 4.03613 4.06659 4.08643 4.12971 4.15509 4.15665 4.16751 4.17503 4.20028 4.20981 4.23745 4.26101 4.34074 4.45499 4.53572 4.84981 4.85192 5.13284 5.16120 5.18473 5.21679 5.39853 5.44159 5.44891 5.78019 5.84753 5.90072 23.61634 23.63683 23.72090 23.83019 23.88445 23.92195 23.93947 23.95369 23.98036 23.98481 23.98798 24.00070 24.06175 24.07451 24.09455 24.10007 24.10780 24.15872 24.19395 24.19646 35.68751 49.96563 49.98562 49.99687 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.106855 0.020592 -0.053271 -0.058365 0.098197 -0.232053 -0.507383 -0.449468 0.404656 -0.306147 -0.525050 -0.748501 0.190313 -0.008345 -0.850935 0.681268 1.052622 -0.221455 -0.301475 -0.162812 -0.266315 -0.367107 -0.289616 -0.197795 0.188649 0.186425 0.192675 0.173603 0.163099 0.168520 0.162862 0.161062 0.163702 0.164139 0.162288 0.181535 0.156552 0.178551 0.159450 0.161677 0.162391 0.162105 0.156015 -0.00000 1.0516 3.1220 -0.1064 3.2961 -128.1134 -141.5174 -137.6504 -6.7321 2.4133 5.7694 7.6470 -5.7570 -1.8900 -6.7321 2.4133 5.7694 41.9852 26.0169 9.1736 -13.6364 7.1680 1.6008 20.1814 10.4515 -8.4905 15.5301 -6623.8435 -2797.9437 -951.1600 -144.7104 -92.6429 -16.3320 129.4707 -12.3024 22.0330 -1769.7572 -1418.2028 -585.1226 -57.9835 35.8833 -5.4440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON28 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1054.3163772 RMSD=2.847e-09 PG=C01 [X(C20H19N1O3)] 0 2.9439353282 1.8731128525 -0.4309401355 0 2.5798520025 -0.7058408287 0.8834632684 0 -2.6029538065 1.9042406974 -0.579063605 0 2.4167084019 -2.1619460907 -0.9234150389 0 3.8775399562 -0.2375444439 0.4279460094 0 3.7284868027 0.713842749 -0.7589749822 0 4.5196839376 0.4123037971 1.6400246702 0 1.5701038143 1.8017412816 -0.4962274581 0 0.8736849891 1.0761201689 -1.4671458608 0 0.8673572022 2.5633823153 0.4407067809 0 -1.2084436162 1.848760615 -0.5358227996 0 1.881989748 -1.6156219786 0.1599276514 0 -0.5190308992 1.0971841634 -1.479015087 0 -0.5239822012 2.5896080877 0.421198393 0 -3.3271024771 0.893426445 0.0239398417 0 0.5929675503 -1.9143780685 0.6297702114 0 -2.7475649415 -0.1030043848 0.8093435207 0 -4.7080468869 0.9232527103 -0.1832743889 0 -0.1653456527 -2.8169157 -0.0915290481 0 1.664849106 -3.0437873297 -1.6094670149 0 0.3769480764 -3.4000379867 -1.2444801837 0 -3.5656531453 -1.0759318508 1.3864382705 0 -5.5101703999 -0.0530544488 0.3996567073 0 -4.9447923565 -1.0596324258 1.1871303994 0 4.4681793121 -1.09376022 0.0905344951 0 4.7163735871 1.0948064314 -1.0242212237 0 3.3250681797 0.1908794676 -1.6245998893 0 3.9219561072 1.257730223 1.9877870995 0 4.6121870994 -0.311613458 2.452685099 0 5.5181720646 0.7743162134 1.3818050597 0 1.397070361 0.4897384044 -2.2097551678 0 1.4219612809 3.123563811 1.1843178986 0 -1.0710702228 0.5288317852 -2.2184499601 0 -1.0798141042 3.1695256717 1.1487582911 0 0.2239653897 -1.4273188265 1.5230588943 0 -1.6782420681 -0.1213507086 0.9676525253 0 -5.1323779866 1.7088372603 -0.7980580677 0 -1.1711397947 -3.062343329 0.2301155859 0 2.1287472211 -3.4730289877 -2.4925060466 0 -0.1866355921 -4.1085224231 -1.8387682511 0 -3.1134903953 -1.8490614936 1.9985126234 0 -6.5820833958 -0.0275597862 0.2359151395 0 -5.5729130454 -1.8189299691 1.6388283731 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H19NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9439,1.8731,-.4309;2.5799,-.7058,.8835;-2.603,1.9042,-.5791;2.4167,-2.1619,-.9234;3.8775,-.2375,.4279;3.7285,.7138,-.759;4.5197,.4123,1.64;1.5701,1.8017,-.4962;.8737,1.0761,-1.4671;.8674,2.5634,.4407;-1.2084,1.8488,-.5358;1.882,-1.6156,.1599;-.519,1.0972,-1.479;-.524,2.5896,.4212;-3.3271,.8934,.0239;.593,-1.9144,.6298;-2.7476,-.103,.8093;-4.708,.9233,-.1833;-.1653,-2.8169,-.0915;1.6648,-3.0438,-1.6095;.3769,-3.4,-1.2445;-3.5657,-1.0759,1.3864;-5.5102,-.0531,.3997;-4.9448,-1.0596,1.1871;4.4682,-1.0938,.0905;4.7164,1.0948,-1.0242;3.3251,.1909,-1.6246;3.922,1.2577,1.9878;4.6122,-.3116,2.4527;5.5182,.7743,1.3818;1.3971,.4897,-2.2098;1.422,3.1236,1.1843;-1.0711,.5288,-2.2184;-1.0798,3.1695,1.1488;.224,-1.4273,1.5231;-1.6782,-.1214,.9677;-5.1324,1.7088,-.7981;-1.1711,-3.0623,.2301;2.1287,-3.473,-2.4925;-.1866,-4.1085,-1.8388;-3.1135,-1.8491,1.9985;-6.5821,-.0276,.2359;-5.5729,-1.8189,1.6388; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF44 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1251 A 1107 A 1107 1601 1251 85 85 2014.3995936653 43 43 43 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 -0.0471249001 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.917399 0.000000 5.548954 5.984395 0.000000 4.099049 2.326299 6.469116 0.000000 2.462555 1.452856 6.899138 2.768308 0.000000 1.437719 2.456108 6.444886 3.165117 1.528442 0.000000 2.984266 2.363383 7.608035 4.197677 1.517823 2.544036 0.000000 1.377233 3.034980 4.175138 4.075542 3.215127 2.431291 3.897965 0.000000 2.448440 3.407602 3.682593 3.627897 3.786850 2.963553 4.836163 1.397930 0.000000 2.355508 3.717054 3.676610 5.156554 4.111758 3.611938 4.405110 1.397067 2.419068 0.000000 4.153775 4.784511 1.396283 5.420122 5.581106 5.070613 6.293581 2.779227 2.408235 2.402757 0.000000 3.694337 1.355809 5.748936 1.325906 2.439908 3.111324 3.641511 3.493735 3.302957 4.309570 4.694336 0.000000 3.700360 4.293632 2.409147 4.421446 4.974720 4.325138 5.965410 2.413867 1.392926 2.785164 1.389161 3.976223 0.000000 3.642246 4.550545 2.406735 5.747427 5.231275 4.795289 5.627145 2.418181 2.794631 1.391723 1.390407 4.851899 2.416229 0.000000 6.363381 6.179688 1.381937 6.574507 7.304053 7.101165 8.025912 5.007818 4.461315 4.533866 2.390547 5.783464 3.191498 3.300353 0.000000 4.582275 2.339366 5.124163 2.408258 3.693362 4.320606 4.674737 4.004024 3.663187 4.490142 4.331847 1.404132 3.840966 4.645102 4.859809 0.000000 6.151140 5.361928 2.444917 5.823351 6.637438 6.713130 7.332699 4.896410 4.436912 4.507014 2.826261 4.913505 3.412243 3.513565 1.394847 3.804271 0.000000 7.714688 7.543563 2.355929 7.799256 8.685237 8.458746 9.420006 6.347035 5.729522 5.845041 3.637043 7.070520 4.388286 4.544065 1.396723 6.067450 2.425280 0.000000 5.637304 3.597688 5.335629 2.790703 4.823685 5.298459 5.947742 4.950511 4.257656 5.504303 4.801457 2.387031 4.167780 5.442611 4.876134 1.381986 3.852888 5.885016 0.000000 5.215448 3.538068 6.615048 1.346701 4.113642 4.370552 5.536591 4.972668 4.197599 6.023251 5.774560 2.284199 4.683374 6.375714 6.564240 2.727394 5.828228 7.641023 2.388560 0.000000 5.920928 4.079170 6.120291 2.407608 5.005249 5.328465 6.325866 5.389064 4.509137 6.216328 5.528612 2.724271 4.591600 6.281880 5.810569 2.401388 4.985098 6.758267 1.401217 1.385214 0.000000 7.373905 6.177150 3.697488 6.504114 7.551339 7.810926 8.225073 6.180731 5.699298 5.812968 4.219639 5.610027 4.713296 4.860003 2.406591 4.309253 1.396028 2.786719 4.096035 6.340825 5.278949 0.000000 8.710449 8.130723 3.638792 8.308631 9.389566 9.342556 10.116968 7.373816 6.746377 6.893496 4.795506 7.559307 5.455633 5.643244 2.408895 6.384808 2.793265 1.391541 6.037164 8.028821 6.968762 2.408560 0.000000 8.570366 7.539075 4.169915 7.737001 8.893016 9.064122 9.588953 7.311978 6.742500 6.889446 5.038613 6.925982 5.598889 5.783353 2.790049 5.630988 2.426040 2.421960 5.250345 7.446153 6.301678 1.393562 1.397486 0.000000 3.376032 2.084466 7.709559 2.525400 1.093530 2.129845 2.161435 4.138485 4.478296 5.144243 6.424547 2.639229 5.668861 6.212746 8.044859 3.997681 7.318828 9.399279 4.946915 3.814613 4.882556 8.137699 10.037235 9.476694 0.000000 2.024668 3.383240 7.377391 3.988115 2.141866 1.091517 2.757300 3.267652 3.868176 4.372374 5.992532 4.096628 5.255122 5.637819 8.113982 5.365944 7.778630 9.463420 6.324766 5.175159 6.251620 8.894681 10.388802 10.142476 2.468624 0.000000 2.097617 2.765834 6.258610 2.617741 2.168344 1.088827 3.483376 2.635906 2.611077 3.991817 4.948407 2.920695 3.952174 4.975377 6.889313 4.120518 6.548841 8.194189 4.855937 3.635880 4.661608 7.625825 9.067445 8.823843 2.428722 1.764446 0.000000 2.680571 2.622286 7.041388 4.736566 2.161232 2.806768 1.092229 3.463739 4.611019 3.664527 5.747950 3.969721 5.636210 4.898415 7.519193 4.794648 6.908172 8.905186 6.134520 6.044652 6.686512 7.865869 9.654290 9.199481 3.070413 3.119269 3.813632 0.000000 3.983891 2.597741 8.133866 4.431919 2.155171 3.485290 1.092259 4.734620 5.591715 5.131998 6.890438 3.796202 6.616069 6.238931 8.389472 4.695317 7.543874 9.764217 5.964427 5.714250 6.414409 8.282399 10.331694 9.669386 2.492438 3.752033 4.305047 1.776341 0.000000 3.334680 3.327602 8.430565 4.853324 2.150670 2.790980 1.093027 4.491086 5.457002 5.071144 7.076658 4.519581 6.688524 6.381667 8.949685 5.661473 8.331855 10.346362 6.882589 6.194653 7.124240 9.270346 11.102860 10.624260 2.501914 2.556278 3.766772 1.774488 1.773932 0.000000 2.733258 3.520850 4.545345 3.118616 3.693120 2.755084 4.957572 2.165056 1.081316 3.406691 3.381966 3.206725 2.138788 3.875798 5.241199 3.806476 5.161812 6.447249 4.226344 3.594142 4.135549 6.325548 7.403623 7.359253 4.150965 3.576223 2.036885 4.958248 5.719920 5.473917 0.000000 2.547369 4.011928 4.560286 5.776563 4.230723 3.860467 4.141797 2.143220 3.394539 1.083673 3.391613 4.870409 3.868722 2.157349 5.373416 5.135719 5.285480 6.654974 6.279859 6.774987 7.039069 6.523259 7.665575 7.618050 5.316167 4.454958 4.484693 3.221315 4.856618 4.726194 4.296206 0.000000 4.595928 4.947274 2.631730 4.591514 5.663876 5.019965 6.793963 3.400316 2.155471 3.868851 2.142969 4.356136 1.083760 3.393206 3.201706 4.104955 3.518151 4.186300 4.066713 4.540894 4.298999 4.668343 5.186394 5.396936 6.216711 5.936414 4.448922 6.569173 7.404408 7.512670 2.468465 4.952441 0.000000 4.512947 5.336853 2.627978 6.704041 6.058305 5.726219 6.260830 3.405712 3.878332 2.158755 2.144476 5.713817 3.393268 1.083788 3.390597 5.377139 3.688638 4.470361 6.181589 7.331183 7.142052 4.925424 5.529397 5.729337 7.076417 6.528560 5.997236 5.420022 6.798340 7.023159 4.959418 2.502450 4.279186 0.000000 4.702042 2.545548 4.848678 3.366457 3.995428 4.698289 4.674515 4.039361 3.953564 4.184631 4.125953 2.154676 3.992193 4.231929 4.499255 1.082291 3.330644 5.723767 2.165511 3.808127 3.402102 3.808326 6.002578 5.192697 4.491853 5.747302 4.705652 4.593539 4.622282 5.735484 4.357199 4.718101 4.416167 4.792799 0.000000 5.224794 4.298847 2.711170 4.950635 5.583144 5.736855 6.257089 4.048824 3.724851 3.737049 2.522397 3.944682 2.968970 2.996702 2.153859 2.913332 1.081134 3.405223 3.267536 5.134047 4.457256 2.156137 3.874398 3.405715 6.284378 6.807181 5.643614 5.857026 6.466144 7.263754 4.463955 4.493070 3.307967 3.349744 2.373272 0.000000 8.086322 8.254494 2.546395 8.484538 9.298931 8.916640 10.039300 6.709918 6.076249 6.185597 3.935176 7.821197 4.703275 4.847644 2.144667 6.924302 3.399094 1.084047 6.756703 8.333554 7.526790 3.870606 2.163680 3.411830 10.040660 9.870466 8.632251 9.483955 10.469293 10.911432 6.790640 6.992183 4.461406 4.727259 6.626724 4.289333 0.000000 6.459843 4.477712 5.231808 3.874791 5.788592 6.264521 6.815166 5.630392 4.918220 5.987371 4.970613 3.379279 4.544012 5.692089 4.509856 2.142340 3.402691 5.344678 1.084118 3.380420 2.164497 3.319127 5.283157 4.378034 5.974673 7.315604 5.851437 6.905945 6.778879 7.797002 5.016568 6.774963 4.347646 6.299876 2.508252 3.074175 6.285914 0.000000 5.787557 4.388393 7.413858 2.064923 4.696347 4.805642 6.155502 5.667487 4.829213 6.828844 6.579278 3.247500 5.378173 7.230644 7.427296 3.812692 6.785108 8.449947 3.384972 1.085913 2.152138 7.295100 8.855162 8.330616 4.219711 5.451311 3.950781 6.757863 6.373142 6.673712 4.039656 7.585092 5.131162 8.226616 4.892636 6.140001 9.080024 4.297742 0.000000 6.896551 5.161612 6.601422 3.377045 6.053097 6.304708 7.395222 6.310290 5.304988 7.128900 6.183121 3.806383 5.228699 7.077161 6.192875 3.393484 5.441969 6.964379 2.172912 2.148077 1.082938 5.569230 7.056727 6.410292 5.871823 7.195667 5.555429 7.766577 7.474074 8.170620 4.877475 8.001856 4.736184 7.917895 4.319644 5.098865 7.706174 2.518734 2.488418 0.000000 7.513270 5.913073 4.581684 6.262480 7.344261 7.809281 7.969168 6.441129 6.038629 6.143579 4.870929 5.328200 5.244500 5.375431 3.386120 3.951652 2.144001 3.871502 3.741199 6.105523 5.010558 1.084811 3.395005 2.152953 7.854462 8.894383 7.664420 7.690889 7.890254 9.042568 6.597322 6.779398 5.254392 5.481253 3.397431 2.471355 4.955336 2.893442 7.091373 5.328824 0.000000 9.736647 9.209802 4.497723 9.320832 10.463493 10.384957 11.198850 8.386926 7.727031 7.889809 5.743880 8.612099 6.400519 6.601855 3.389403 7.429439 3.877892 2.142843 7.004445 8.973013 7.873582 3.394354 1.084647 2.156550 11.102532 11.423781 10.082702 10.726410 11.415185 12.180815 8.361567 8.654119 6.058444 6.428811 7.066708 4.959022 2.487131 6.203890 9.756747 7.865133 4.296016 0.000000 9.510617 8.262997 5.253732 8.397428 9.658058 9.933803 10.336291 8.287968 7.719263 7.881449 6.101611 7.602898 6.615617 6.812454 3.874069 6.248631 3.408084 3.404059 5.764711 8.027260 6.798104 2.155189 2.158194 1.084020 10.185609 11.020486 9.688311 9.986999 10.328148 11.393119 8.289886 8.576893 6.376298 6.731478 5.811244 4.301246 4.310177 4.786038 8.894916 6.807929 2.485768 2.489096 0.000000 C20H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8455,-2.028,.3277;2.5448,.5138,-1.0722;-2.6819,-1.7677,.7412;2.544,2.0448,.6793;3.8387,-.0028,-.6603;3.7018,-.8989,.5703;4.3869,-.731,-1.874;1.4818,-1.8835,.4555;.8713,-1.0862,1.428;.6965,-2.6434,-.415;-1.2903,-1.7858,.6293;1.9297,1.4855,-.3541;-.5184,-1.035,1.5071;-.6918,-2.5972,-.3281;-3.3841,-.7448,.1326;.6354,1.832,-.7738;-2.7956,.1895,-.7197;-4.7529,-.6955,.4064;-.0405,2.7994,-.0547;1.8718,2.9899,1.3637;.5866,3.3977,1.0463;-3.5922,1.1804,-1.2964;-5.5336,.2977,-.1771;-4.9588,1.2428,-1.0311;4.4871,.8342,-.3867;4.6816,-1.3198,.8035;3.3683,-.323,1.432;3.7314,-1.5573,-2.158;4.4747,-.0446,-2.7191;5.3778,-1.1338,-1.6491;1.4594,-.4994,2.1202;1.185,-3.2596,-1.1606;-1.0042,-.411,2.2481;-1.3111,-3.1752,-1.004;.1988,1.3306,-1.6278;-1.7359,.1466,-.9294;-5.1846,-1.4339,1.0724;-1.0476,3.0838,-.3378;2.3997,3.4283,2.2054;.0891,4.1566,1.6373;-3.1332,1.9051,-1.9605;-6.596,.3338,.0385;-5.5702,2.0155,-1.483; 0.3935950 0.1670549 0.1350024 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= 1107 RedAO= T EigKep= 1.25D-06 NBF= 1107 NBsUse= 1103 1.00D-06 EigRej= 9.31D-07 NBFU= 1103 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= 1233 1233 1233 1233 1233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1054.32181577653 -1054.39073459871 -0.068918822177 -1054.39077879758 -0.000044198875 -1054.39104495331 -0.000266155729 -1054.39105972464 -0.000014771334 -1054.39106308423 -0.000003359582 -1054.39106322563 -0.000000141401 -1054.39106325072 -0.000000025089 -1054.39106325129 -0.000000000571 -1054.39106325155 -0.000000000266 -1054.39106325157 -0.000000000017 -1054.39106325 11 1.049500214221e+03 -6.485226217440e+03 2.366982685003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412426178 LenY= 1410859926 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. PT36232.900S Tue Oct 8 13:49:49 2024 -19.16460 -19.15781 -19.15135 -14.31276 -10.26671 -10.23951 -10.23533 -10.23043 -10.22912 -10.22004 -10.20914 -10.18971 -10.17875 -10.17870 -10.17794 -10.17723 -10.17690 -10.17609 -10.17472 -10.17394 -10.17270 -10.17249 -10.16921 -10.15658 -1.07945 -1.07804 -1.05775 -0.94279 -0.86585 -0.85229 -0.80903 -0.80016 -0.76616 -0.75822 -0.75128 -0.74717 -0.72796 -0.69211 -0.65183 -0.63479 -0.63074 -0.62468 -0.61218 -0.59241 -0.57520 -0.54997 -0.54867 -0.51826 -0.50974 -0.50010 -0.49679 -0.49054 -0.48246 -0.47633 -0.45552 -0.44771 -0.44636 -0.44100 -0.43448 -0.42971 -0.42698 -0.42041 -0.41491 -0.40871 -0.39822 -0.39266 -0.38936 -0.38001 -0.37748 -0.37055 -0.36731 -0.36502 -0.35207 -0.34887 -0.34196 -0.33532 -0.32412 -0.30682 -0.29343 -0.27653 -0.26714 -0.26074 -0.24168 -0.23500 -0.22586 -0.03522 -0.02967 -0.01424 -0.01076 -0.00857 -0.00368 0.00281 0.01161 0.01591 0.02093 0.02485 0.03168 0.03398 0.03703 0.04108 0.04174 0.04700 0.05147 0.05383 0.06038 0.06196 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0.91255 0.92196 0.92783 0.93375 0.93745 0.94024 0.94628 0.95525 0.95944 0.96442 0.96823 0.97540 0.97993 0.98509 0.98642 0.99039 0.99322 0.99626 1.00310 1.01032 1.01915 1.02637 1.03795 1.04803 1.05357 1.06209 1.06560 1.06825 1.07164 1.07896 1.08076 1.08521 1.09282 1.09896 1.10276 1.11085 1.11562 1.11828 1.12326 1.12511 1.13625 1.14123 1.14655 1.14977 1.15387 1.15746 1.16238 1.17036 1.17366 1.17981 1.18014 1.18600 1.19151 1.19494 1.19564 1.20477 1.20606 1.20942 1.21400 1.22266 1.22321 1.22834 1.23220 1.23506 1.23854 1.24060 1.24610 1.25303 1.25468 1.25971 1.26058 1.26785 1.27107 1.27849 1.28081 1.28565 1.28754 1.29411 1.29763 1.30039 1.30458 1.31293 1.31548 1.31752 1.31872 1.32714 1.32855 1.33891 1.34438 1.34738 1.34913 1.35593 1.35787 1.36210 1.36309 1.37421 1.37593 1.37713 1.37919 1.38224 1.38512 1.39301 1.39491 1.40038 1.40552 1.40839 1.41328 1.41742 1.41850 1.41997 1.42684 1.42882 1.43203 1.43392 1.43960 1.44793 1.45177 1.45453 1.45740 1.46064 1.46476 1.47007 1.47632 1.48003 1.48818 1.48977 1.49327 1.49863 1.50096 1.50943 1.51050 1.51946 1.53084 1.53362 1.53761 1.54369 1.54538 1.55163 1.55825 1.56281 1.56944 1.57644 1.57812 1.58176 1.58780 1.59989 1.61238 1.61384 1.61653 1.61977 1.62968 1.63595 1.64278 1.64923 1.65338 1.65669 1.66580 1.67564 1.68968 1.69264 1.69702 1.70385 1.71208 1.72110 1.72289 1.73598 1.74243 1.74657 1.75691 1.76673 1.76870 1.77370 1.78328 1.79314 1.79915 1.80065 1.80888 1.82109 1.83093 1.84180 1.85661 1.86767 1.87207 1.89481 1.90158 1.91578 1.93462 1.94273 1.94843 1.95220 1.95935 1.96489 1.96769 1.97327 1.98428 1.98836 1.99012 2.00565 2.02013 2.02151 2.03369 2.03597 2.04462 2.04799 2.05347 2.05792 2.07138 2.07776 2.08027 2.09191 2.10095 2.10719 2.11713 2.12730 2.13415 2.14475 2.14740 2.14812 2.15297 2.16135 2.17436 2.18108 2.19050 2.20372 2.21581 2.22074 2.22716 2.24587 2.25105 2.27505 2.28725 2.31419 2.32087 2.32798 2.34299 2.36209 2.37923 2.39330 2.40584 2.40976 2.42310 2.42660 2.43383 2.43925 2.44959 2.45741 2.46788 2.47766 2.49591 2.49901 2.50954 2.51424 2.52468 2.52883 2.53996 2.55185 2.55935 2.56187 2.57395 2.58428 2.58969 2.63228 2.64294 2.64904 2.66507 2.67121 2.69488 2.70319 2.71001 2.71965 2.73505 2.75691 2.77041 2.77385 2.78734 2.80112 2.80630 2.80962 2.81151 2.81428 2.82116 2.82764 2.83336 2.83869 2.84361 2.85084 2.85633 2.85794 2.86362 2.86896 2.87133 2.88052 2.88427 2.89445 2.89838 2.90078 2.90748 2.91076 2.91756 2.92350 2.92792 2.93148 2.93573 2.93961 2.95133 2.95749 2.96050 2.96457 2.96883 2.97192 2.97636 2.99095 2.99841 3.01254 3.01374 3.02326 3.02814 3.03956 3.05256 3.06218 3.06384 3.06721 3.08513 3.08979 3.09412 3.10349 3.10705 3.11669 3.12466 3.13037 3.13806 3.15398 3.16151 3.16415 3.17905 3.18267 3.18692 3.19212 3.21196 3.21757 3.22098 3.22841 3.23593 3.24533 3.24848 3.25313 3.25696 3.26386 3.27138 3.27344 3.28209 3.29397 3.29663 3.29828 3.30657 3.31265 3.31641 3.32737 3.33262 3.33345 3.34553 3.34782 3.35719 3.36065 3.36632 3.37542 3.38412 3.38578 3.39696 3.40354 3.41373 3.41864 3.41987 3.42709 3.43453 3.44151 3.44636 3.45175 3.46494 3.46868 3.47702 3.48652 3.48862 3.50125 3.50943 3.51642 3.52235 3.53125 3.53851 3.54798 3.56223 3.56755 3.57557 3.57742 3.59025 3.59179 3.60133 3.61750 3.62602 3.63973 3.64663 3.65759 3.66280 3.67280 3.68156 3.69677 3.69964 3.70363 3.70528 3.71220 3.71717 3.72277 3.72871 3.73826 3.74095 3.75339 3.77189 3.77741 3.78557 3.79280 3.80077 3.80327 3.81690 3.82237 3.83292 3.84577 3.85441 3.86280 3.87577 3.87938 3.88383 3.89906 3.90597 3.93043 3.94471 3.95051 3.96115 3.97388 3.98629 4.01681 4.04171 4.05809 4.07107 4.07457 4.08219 4.09827 4.11858 4.12023 4.14830 4.16036 4.16257 4.16888 4.19714 4.19811 4.20312 4.21307 4.21505 4.22623 4.23562 4.25100 4.26256 4.26736 4.28402 4.28862 4.29663 4.30587 4.30846 4.31844 4.32555 4.33576 4.33757 4.33973 4.34387 4.34732 4.35772 4.36020 4.36711 4.37218 4.37427 4.38428 4.38895 4.40709 4.42140 4.42728 4.43473 4.43881 4.45449 4.45717 4.45992 4.46394 4.46832 4.48556 4.49461 4.50120 4.50671 4.51365 4.52512 4.53232 4.54845 4.55553 4.56003 4.56508 4.57043 4.57610 4.58352 4.58638 4.58999 4.59669 4.60463 4.60650 4.62074 4.62793 4.63908 4.64359 4.66459 4.66975 4.68392 4.72266 4.74540 4.75366 4.75743 4.77100 4.77766 4.78196 4.80048 4.81972 4.84951 4.85849 4.86586 4.87105 4.89924 4.90903 4.91300 4.94020 4.96811 5.00778 5.01651 5.02872 5.10031 5.17781 5.18817 5.24771 5.25180 5.26704 5.29043 5.33257 5.33719 5.36189 5.37631 5.38299 5.41006 5.42816 5.46349 5.46943 5.48866 5.51702 5.53991 5.54702 5.55119 5.59745 5.61383 5.63446 5.64202 5.66637 5.69594 5.74257 5.78623 5.79993 5.82266 5.83153 5.85137 5.86460 5.88651 5.89957 5.92217 5.92874 5.93509 5.94789 5.95821 5.96096 5.98382 5.98392 6.00334 6.01493 6.01748 6.02292 6.10775 6.16864 6.19973 6.20824 6.28843 6.38765 6.39254 6.43274 6.53251 6.55741 6.69523 6.70707 6.75254 6.81784 6.84482 6.88680 7.01445 7.08992 7.09155 7.11227 7.12327 7.12777 7.14893 7.15841 7.16716 7.17626 7.18864 7.19682 7.21283 7.23250 7.24036 7.26755 7.27468 7.28625 7.29873 7.31037 7.31884 7.32090 7.33760 7.35586 7.36194 7.36571 7.36931 7.38335 7.38767 7.40483 7.42416 7.43152 7.43597 7.44169 7.45396 7.46327 7.48792 7.49302 7.50568 7.51185 7.54044 7.54383 7.54886 7.56952 7.58052 7.58763 7.60907 7.62430 7.63073 7.63371 7.64041 7.65572 7.66798 7.68424 7.72588 7.75739 7.78906 7.81754 7.86274 7.86634 7.86992 7.91773 7.92198 7.93356 7.93941 7.95404 7.96569 7.97887 7.98200 8.00003 8.02004 8.02471 8.03715 8.05071 8.07352 8.13950 8.14330 8.17379 8.20520 8.21783 8.25279 8.27951 8.30383 8.30425 8.31456 8.32977 8.35084 8.42748 8.45866 8.46930 8.47522 8.48244 8.52785 8.56437 8.61960 8.64267 8.67079 8.76258 8.81004 9.38731 9.39183 10.43641 10.57050 10.72181 11.17169 11.51079 14.45992 14.47452 14.48583 14.51082 14.52321 14.54692 14.61678 14.63280 14.63778 15.02890 15.04257 15.06895 15.07953 15.13751 15.14542 24.02013 24.05507 24.24483 24.28219 24.43148 24.54038 24.92124 24.96078 24.97664 24.98163 24.99453 25.22663 25.37581 25.38755 25.40653 25.42780 25.43354 25.70526 25.79972 25.82088 36.35189 50.28831 50.31605 50.32558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.744691 -0.599059 -0.794295 -1.040406 0.651916 -0.220139 -0.478860 0.512852 -0.003952 -0.460062 0.272913 0.794810 -0.033021 -0.248394 0.310884 0.151389 -0.195027 -0.305793 0.024239 0.136624 -0.515892 0.192174 -0.000209 -0.535802 0.148522 0.169121 0.199768 0.178063 0.147068 0.161109 0.158003 0.156640 0.163814 0.161441 0.157321 0.236688 0.150803 0.173967 0.155280 0.155315 0.151951 0.149803 0.153127 -0.00000 1.1081 2.8546 -0.1297 3.0649 -128.2177 -141.0601 -137.3891 -6.5048 2.0198 5.4065 7.3380 -5.5044 -1.8335 -6.5048 2.0198 5.4065 44.1103 22.9897 8.8887 -12.8346 4.9006 1.8843 20.1297 9.8070 -7.9761 15.0906 -6647.4619 -2793.8485 -950.7855 -137.4570 -94.8117 -16.0701 123.1622 -13.5440 20.0775 -1763.1483 -1415.8697 -585.9060 -57.1266 33.9791 -4.3733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON28 APULGAR 2024-10-08T00:00:00.000 0 Single Point CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1054.3910633 RMSD=3.837e-09 Dipole=0.379452,-1.1444689,-0.0139192 Quadrupole=5.7887018,-4.8772336,-0.9114683,4.5719533,-1.4476545,3.731386 PG=C01 [X(C20H19N1O3)] 0 2.9439353282 1.8731128525 -0.4309401355 0 2.5798520025 -0.7058408287 0.8834632684 0 -2.6029538065 1.9042406974 -0.579063605 0 2.4167084019 -2.1619460907 -0.9234150389 0 3.8775399562 -0.2375444439 0.4279460094 0 3.7284868027 0.713842749 -0.7589749822 0 4.5196839376 0.4123037971 1.6400246702 0 1.5701038143 1.8017412816 -0.4962274581 0 0.8736849891 1.0761201689 -1.4671458608 0 0.8673572022 2.5633823153 0.4407067809 0 -1.2084436162 1.848760615 -0.5358227996 0 1.881989748 -1.6156219786 0.1599276514 0 -0.5190308992 1.0971841634 -1.479015087 0 -0.5239822012 2.5896080877 0.421198393 0 -3.3271024771 0.893426445 0.0239398417 0 0.5929675503 -1.9143780685 0.6297702114 0 -2.7475649415 -0.1030043848 0.8093435207 0 -4.7080468869 0.9232527103 -0.1832743889 0 -0.1653456527 -2.8169157 -0.0915290481 0 1.664849106 -3.0437873297 -1.6094670149 0 0.3769480764 -3.4000379867 -1.2444801837 0 -3.5656531453 -1.0759318508 1.3864382705 0 -5.5101703999 -0.0530544488 0.3996567073 0 -4.9447923565 -1.0596324258 1.1871303994 0 4.4681793121 -1.09376022 0.0905344951 0 4.7163735871 1.0948064314 -1.0242212237 0 3.3250681797 0.1908794676 -1.6245998893 0 3.9219561072 1.257730223 1.9877870995 0 4.6121870994 -0.311613458 2.452685099 0 5.5181720646 0.7743162134 1.3818050597 0 1.397070361 0.4897384044 -2.2097551678 0 1.4219612809 3.123563811 1.1843178986 0 -1.0710702228 0.5288317852 -2.2184499601 0 -1.0798141042 3.1695256717 1.1487582911 0 0.2239653897 -1.4273188265 1.5230588943 0 -1.6782420681 -0.1213507086 0.9676525253 0 -5.1323779866 1.7088372603 -0.7980580677 0 -1.1711397947 -3.062343329 0.2301155859 0 2.1287472211 -3.4730289877 -2.4925060466 0 -0.1866355921 -4.1085224231 -1.8387682511 0 -3.1134903953 -1.8490614936 1.9985126234 0 -6.5820833958 -0.0275597862 0.2359151395 0 -5.5729130454 -1.8189299691 1.6388283731