Gaussian 16 GINC-DEPAZ09 ALCAMI Optimization phenmedipham CONF42 octanol EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 79 79 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C16H16N2O4)] C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 284.1821999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2822,-1.8,.5952;-.8909,-.3367,-1.0103;5.0907,2.0192,.1141;3.0571,1.6978,1.0133;-2.2944,-.9188,.7057;4.0864,.1025,-.2703;-3.4385,-.1506,.462;-4.6668,1.6328,-.6183;-3.4949,.8964,-.4552;3.1503,-.9293,-.2948;.9947,-1.8951,.0794;-4.569,-.4588,1.2204;-5.7873,1.3147,.1417;1.8488,-.8091,.186;-5.7307,.2735,1.0571;-4.6918,2.7821,-1.5825;3.5613,-2.1407,-.8592;1.383,-3.0979,-.4767;2.6868,-3.2072,-.9417;-1.1461,-.9478,-.0034;3.9897,1.308,.348;5.1512,3.3169,.6998;-2.6319,1.1574,-1.048;-4.5386,-1.273,1.935;-6.7032,1.8803,.0211;1.4988,.1051,.6385;-6.602,.0247,1.6491;-2.3445,-1.5371,1.5029;4.5735,-2.2459,-1.2308;.6919,-3.9277,-.5412;-5.7023,2.993,-1.9318;-4.3153,3.6933,-1.112;-4.0676,2.5912,-2.4554;3.0244,-4.1378,-1.378;4.9532,-.0824,-.754;6.1011,3.7396,.3841;5.1269,3.2693,1.7886;4.3423,3.9573,.3474; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478397/Gau-1941217.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478397/" 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 phenmedipham CONF42 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 2 2 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 -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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 22 22 22 11 20 20 21 22 21 7 20 28 10 21 35 9 12 9 13 16 23 14 17 14 18 15 24 15 25 26 27 31 32 33 19 29 19 30 34 36 37 38 1.3804 1.3531 1.2051 1.3314 1.425 1.2101 1.3995 1.3499 1.0102 1.3934 1.3582 1.0097 1.3931 1.3958 1.3936 1.3908 1.5003 1.0791 1.3926 1.3981 1.3858 1.3809 1.3829 1.0837 1.3876 1.0831 1.0784 1.0824 1.0897 1.0924 1.0901 1.3817 1.0833 1.3886 1.0818 1.0818 1.0866 1.0901 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 21 7 7 20 10 10 21 5 5 9 9 9 13 7 7 8 6 6 14 1 1 14 7 7 15 8 8 15 10 10 11 12 12 13 8 8 8 31 31 32 10 10 19 11 11 19 17 17 18 1 1 2 3 3 4 3 3 3 36 36 37 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 22 20 28 28 21 35 35 9 12 12 13 16 16 8 23 23 14 17 17 14 18 18 15 24 24 15 25 25 11 26 26 13 27 27 31 32 33 32 33 33 19 29 29 19 30 30 18 34 34 2 5 5 4 6 6 36 37 38 37 38 38 117.9468 116.6989 128.0098 115.6464 116.3357 128.1293 115.6372 116.2128 124.0755 116.5109 119.3997 119.5152 119.6063 120.856 120.5483 120.7364 118.7141 123.9053 116.8199 119.2674 119.1707 118.0752 122.7017 119.954 120.0968 119.9489 119.9491 120.0638 119.987 118.8045 121.4221 119.7731 120.6333 119.3357 120.0306 111.6977 110.8838 111.7721 107.2298 107.9524 107.0703 120.4538 119.8202 119.7255 117.8719 120.8301 121.2973 120.897 119.385 119.7177 123.6299 108.9191 127.4505 124.1799 109.5891 126.231 105.779 111.7047 111.7597 109.062 109.0352 109.3855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 22 22 21 21 21 20 20 28 28 7 7 28 28 21 21 35 35 10 10 35 35 5 5 12 12 5 5 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 6 6 17 17 6 6 14 14 1 1 18 18 1 1 14 14 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 30 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 11 11 20 20 21 21 22 22 22 7 7 7 7 20 20 20 20 10 10 10 10 21 21 21 21 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 14 18 2 5 4 6 36 37 38 9 12 9 12 1 2 1 2 14 17 14 17 3 4 3 4 8 23 8 23 15 24 15 24 7 23 7 23 15 25 15 25 31 32 33 31 32 33 11 26 11 26 19 29 19 29 10 26 10 26 19 30 19 30 13 27 13 27 12 27 12 27 18 34 18 34 17 34 17 34 67.5569 -115.0025 5.0903 -175.1457 0.2136 -179.8139 -178.9623 62.4989 -60.426 -11.1651 170.2054 169.9154 -8.714 178.3463 -1.9013 -2.7406 177.0118 9.0732 -171.9257 -172.6584 6.3427 -179.0628 0.909 2.6772 -177.351 -178.5888 0.9969 0.0035 179.5892 178.6814 -1.4937 -0.0155 179.8093 -0.1057 -179.6996 178.181 -1.413 0.2199 -179.91 -178.0448 1.8253 155.7949 -84.6657 34.7214 -25.942 93.5974 -147.0154 178.4471 -1.7568 -0.531 179.2651 -178.9545 1.2993 0.0951 -179.651 177.7679 -2.0317 0.4517 -179.3479 -177.2652 2.4212 0.0789 179.7654 0.1314 179.891 -179.6937 0.0658 -0.2345 -179.9925 179.8953 0.1373 0.4492 -179.7467 -179.8044 -0.0003 -0.5311 179.6655 179.784 -0.0194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 602 A 580 A 920 602 1663.4164484235 38 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= 580 RedAO= T EigKep= 1.57D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 9.10D-07 NBFU= 578 Berny optimization. local minimum Step number 76 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00145 0.00221 0.00314 0.00511 0.00695 0.00891 0.01417 0.01653 0.01722 0.01744 0.01823 0.02048 0.02087 0.02139 0.02189 0.02212 0.02231 0.02235 0.02254 0.02281 0.02299 0.02332 0.02359 0.02403 0.02530 0.02626 0.02758 0.03015 0.07118 0.07230 0.07438 0.08766 0.10169 0.10739 0.12737 0.14071 0.14670 0.15574 0.15789 0.15876 0.15956 0.15963 0.15976 0.16010 0.16026 0.16065 0.16128 0.16138 0.16288 0.16655 0.20318 0.21531 0.21847 0.22123 0.22549 0.23293 0.23333 0.23667 0.24340 0.24505 0.24740 0.24858 0.25756 0.26170 0.28984 0.30008 0.32703 0.34398 0.34573 0.34730 0.34794 0.34839 0.35087 0.35208 0.35340 0.35595 0.35680 0.35768 0.35818 0.35834 0.36020 0.36630 0.38499 0.40012 0.42314 0.43218 0.43647 0.43985 0.44413 0.45741 0.46298 0.46931 0.47071 0.47151 0.47794 0.48162 0.48514 0.49114 0.49850 0.50627 0.52531 0.53399 0.57221 0.57814 0.65163 0.98982 1.05726 -7.64011420e-07 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 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 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 2.64896 2.59682 2.29435 2.55450 2.73049 2.30318 2.66885 2.56260 1.91309 2.65739 2.57778 1.91303 2.64107 2.65193 2.64787 2.63984 2.85105 2.04080 2.64571 2.65249 2.62234 2.62028 2.62369 2.05077 2.63827 2.04995 2.03802 2.04967 2.06394 2.07011 2.06745 2.62610 2.05007 2.63508 2.04614 2.04833 2.05653 2.06213 2.06206 2.05040 2.02380 2.24507 2.02599 2.01201 2.24250 2.02762 2.01268 2.15963 2.03397 2.08958 2.08332 2.08386 2.11595 2.10250 2.09521 2.08548 2.15503 2.04392 2.08421 2.04717 2.08664 2.14817 2.08968 2.09060 2.10290 2.09662 2.09213 2.09444 2.06860 2.12539 2.08919 2.10468 2.08391 2.09460 1.94540 1.93297 1.94071 1.88253 1.88974 1.86967 2.10168 2.08539 2.09611 2.05574 2.09923 2.12821 2.10795 2.08475 2.09049 2.15709 1.89477 2.23132 2.16287 1.90924 2.21107 1.83528 1.92809 1.92817 1.92510 1.92524 1.92054 1.79829 -1.39457 -0.02462 3.11934 0.00257 -3.13817 -3.14041 1.06587 -1.06331 0.02249 -3.12308 -3.13584 0.00177 3.13087 -0.00823 0.00590 -3.13319 0.08526 -3.06394 -3.08785 0.04613 3.13298 -0.00772 0.02268 -3.11802 3.13924 -0.00233 0.00175 -3.13982 -3.13778 0.00214 0.00001 3.13992 -0.00299 3.13858 3.12658 -0.01504 0.00249 -3.13824 -3.12685 0.01561 2.97458 -1.21260 0.86413 -0.17927 1.91673 -2.28972 3.13953 -0.00075 0.00572 -3.13456 -3.13655 0.00584 -0.00225 3.14015 3.08450 -0.05837 -0.00387 3.13644 -3.08882 0.05607 -0.00160 -3.13989 -0.00050 3.13965 -3.14040 -0.00026 -0.00076 -3.14090 3.13996 -0.00018 -0.00336 3.14149 3.13743 -0.00091 0.00522 -3.13964 -3.13973 -0.00140 0.00005 -0.00000 0.00001 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00005 -0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00000 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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-0.00002 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00018 -0.00019 -0.00019 -0.00020 -0.00021 -0.00021 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 2.64895 2.59683 2.29435 2.55451 2.73049 2.30318 2.66886 2.56260 1.91309 2.65740 2.57778 1.91303 2.64107 2.65193 2.64787 2.63984 2.85105 2.04080 2.64571 2.65249 2.62235 2.62029 2.62369 2.05077 2.63827 2.04995 2.03802 2.04967 2.06394 2.07011 2.06745 2.62610 2.05006 2.63508 2.04614 2.04833 2.05653 2.06213 2.06206 2.05040 2.02380 2.24507 2.02599 2.01202 2.24250 2.02760 2.01270 2.15964 2.03397 2.08958 2.08332 2.08386 2.11594 2.10250 2.09521 2.08548 2.15503 2.04392 2.08421 2.04718 2.08663 2.14817 2.08968 2.09059 2.10291 2.09662 2.09212 2.09444 2.06860 2.12539 2.08919 2.10468 2.08391 2.09460 1.94540 1.93296 1.94072 1.88252 1.88975 1.86967 2.10169 2.08539 2.09610 2.05575 2.09922 2.12821 2.10794 2.08475 2.09049 2.15709 1.89477 2.23132 2.16287 1.90925 2.21107 1.83527 1.92809 1.92816 1.92511 1.92525 1.92054 1.79800 -1.39484 -0.02474 3.11922 0.00256 -3.13818 -3.14039 1.06590 -1.06329 0.02279 -3.12282 -3.13557 0.00200 3.13100 -0.00810 0.00606 -3.13303 0.08555 -3.06367 -3.08771 0.04625 3.13294 -0.00777 0.02279 -3.11793 3.13922 -0.00233 0.00177 -3.13979 -3.13775 0.00217 -0.00001 3.13992 -0.00299 3.13856 3.12655 -0.01508 0.00247 -3.13823 -3.12685 0.01564 2.97440 -1.21279 0.86395 -0.17947 1.91652 -2.28993 3.13955 -0.00076 0.00576 -3.13456 -3.13655 0.00585 -0.00226 3.14013 3.08449 -0.05836 -0.00390 3.13644 -3.08883 0.05604 -0.00159 -3.13991 -0.00050 3.13966 -3.14042 -0.00026 -0.00074 -3.14090 3.13996 -0.00020 -0.00337 3.14151 3.13742 -0.00090 0.00523 -3.13965 -3.13970 -0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000014 0.001058 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.146716e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 22 22 22 11 20 20 21 22 21 7 20 28 10 21 35 9 12 9 13 16 23 14 17 14 18 15 24 15 25 26 27 31 32 33 19 29 19 30 34 36 37 38 1.4018 1.3742 1.2141 1.3518 1.4449 1.2188 1.4123 1.3561 1.0124 1.4062 1.3641 1.0123 1.3976 1.4033 1.4012 1.3969 1.5087 1.0799 1.4 1.4036 1.3877 1.3866 1.3884 1.0852 1.3961 1.0848 1.0785 1.0846 1.0922 1.0955 1.094 1.3897 1.0848 1.3944 1.0828 1.0839 1.0883 1.0912 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 21 7 7 20 10 10 21 5 5 9 9 9 13 7 7 8 6 6 14 1 1 14 7 7 15 8 8 15 10 10 11 12 12 13 8 8 8 31 31 32 10 10 19 11 11 19 17 17 18 1 1 2 3 3 4 3 3 3 36 36 37 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 22 20 28 28 21 35 35 9 12 12 13 16 16 8 23 23 14 17 17 14 18 18 15 24 24 15 25 25 11 26 26 13 27 27 31 32 33 32 33 33 19 29 29 19 30 30 18 34 34 2 5 5 4 6 6 36 37 38 37 38 38 117.4794 115.9554 128.6331 116.0808 115.2799 128.4857 116.1741 115.3181 123.7379 116.5378 119.7239 119.3653 119.3961 121.2349 120.4642 120.0467 119.4891 123.4739 117.108 119.4166 117.2939 119.5554 123.0812 119.7298 119.7828 120.4874 120.1273 119.87 120.0026 118.5219 121.776 119.702 120.5892 119.3991 120.0116 111.4631 110.7512 111.1945 107.8611 108.2743 107.1241 120.4176 119.4841 120.0983 117.7851 120.2769 121.9377 120.7764 119.4473 119.7761 123.5919 108.5624 127.8454 123.9235 109.3913 126.6852 105.1536 110.4715 110.4757 110.3003 110.3084 110.0387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 20 20 11 11 22 22 21 21 21 20 20 28 28 7 7 28 28 21 21 35 35 10 10 35 35 5 5 12 12 5 5 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 6 6 17 17 6 6 14 14 1 1 18 18 1 1 14 14 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 11 11 20 20 21 21 22 22 22 7 7 7 7 20 20 20 20 10 10 10 10 21 21 21 21 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 14 18 2 5 4 6 36 37 38 9 12 9 12 1 2 1 2 14 17 14 17 3 4 3 4 8 23 8 23 15 24 15 24 7 23 7 23 15 25 15 25 31 32 33 31 32 33 11 26 11 26 19 29 19 29 10 26 10 26 19 30 19 30 13 27 13 27 12 27 12 27 18 34 18 34 17 34 17 103.0341 -79.9031 -1.4105 178.7251 0.1471 -179.8037 -179.9324 61.0701 -60.923 1.2887 -178.9393 -179.6704 0.1016 179.3855 -0.4714 0.3382 -179.5187 4.8851 -175.551 -176.9207 2.6432 179.5067 -0.4424 1.2995 -178.6496 179.8652 -0.1333 0.1001 -179.8985 -179.7813 0.1227 0.0004 179.9044 -0.1711 179.8274 179.1399 -0.8616 0.1425 -179.8078 -179.1555 0.8943 170.4306 -69.4771 49.5112 -10.2716 109.8206 -131.191 179.8821 -0.0428 0.3278 -179.5971 -179.7111 0.3347 -0.1288 179.9171 176.729 -3.3444 -0.2215 179.705 -176.9763 3.2127 -0.0917 -179.9027 -0.0286 179.8886 -179.9319 -0.0147 -0.0435 -179.9603 179.9067 -0.0101 -0.1923 179.9942 179.7615 -0.0519 0.299 -179.8881 -179.8933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0322561689 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2822,-1.8,.5952;-.8909,-.3367,-1.0103;5.0907,2.0192,.1141;3.0571,1.6978,1.0133;-2.2944,-.9188,.7057;4.0864,.1025,-.2703;-3.4385,-.1506,.462;-4.6668,1.6328,-.6183;-3.4949,.8964,-.4552;3.1503,-.9293,-.2948;.9947,-1.8951,.0794;-4.569,-.4588,1.2204;-5.7873,1.3147,.1417;1.8488,-.8091,.186;-5.7307,.2734,1.0571;-4.6919,2.7821,-1.5825;3.5613,-2.1407,-.8592;1.383,-3.0979,-.4766;2.6868,-3.2072,-.9417;-1.1461,-.9478,-.0034;3.9897,1.308,.348;5.1511,3.3169,.6998;-2.6319,1.1574,-1.048;-4.5387,-1.273,1.935;-6.7032,1.8803,.0211;1.4988,.1051,.6385;-6.602,.0247,1.6491;-2.3445,-1.5371,1.5029;4.5735,-2.2459,-1.2308;.6919,-3.9277,-.5412;-5.7023,2.993,-1.9318;-4.3153,3.6933,-1.112;-4.0676,2.5912,-2.4554;3.0244,-4.1378,-1.378;4.9532,-.0824,-.754;6.1011,3.7396,.3841;5.1269,3.2693,1.7886;4.3424,3.9573,.3474; 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0.5396440 0.0995553 0.0921969 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= 581 581 581 581 581 MxSgAt= 38 MxSgA2= 38. 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= 580 RedAO= T EigKep= 1.75D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 9.86D-07 NBFU= 578 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= 568 568 568 568 568 MxSgAt= 38 MxSgA2= 38. 1 -1.03075860e+00 -3.93794699e-01 -3.23128629e-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 8 8 8 8 7 7 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 -0.002075114 -0.008510214 0.011244579 0.002407293 0.008626176 -0.014211231 0.012725665 0.001522517 -0.005792575 -0.011960811 0.005816306 0.009026517 -0.000776774 -0.001824889 0.003166187 0.003350008 -0.000742350 -0.001800099 -0.002933716 0.001526760 -0.000395379 -0.000125617 0.001884050 -0.001804844 0.003818412 0.001862527 -0.003059660 -0.002218350 -0.003192730 -0.000623044 0.008178704 -0.001204883 -0.002979721 -0.001589378 -0.003500869 0.003643545 -0.004335242 0.002324620 -0.000281901 -0.001766899 0.003901491 0.003383157 -0.003919445 -0.001267088 0.002874307 -0.000481258 0.002586650 -0.002985244 0.004259756 -0.001888503 -0.001865760 -0.002387595 -0.004311564 -0.000302192 0.001709648 -0.004208697 -0.002312192 -0.005713777 0.000905126 0.004108216 -0.001062406 -0.006885174 -0.003069523 0.002633673 0.011758335 0.004072306 0.001122269 -0.001004596 0.000293510 0.000811259 -0.000951626 0.000698306 -0.001020285 0.000758031 -0.000422663 -0.000356891 -0.000016884 -0.000603425 -0.001383138 -0.000416140 0.000902173 0.001777053 -0.001763369 0.001133667 0.001251435 0.000505645 -0.000335346 -0.001548028 0.000215934 0.000455490 -0.002181235 0.000151031 -0.000266173 0.000956892 0.001853326 0.001424792 0.001444921 -0.000784103 -0.001427888 0.000414023 -0.001398476 -0.000676576 0.002250895 0.001423269 -0.000335951 0.001781829 -0.000360657 -0.001067195 -0.000929924 -0.002201072 0.001315655 -0.002127851 -0.001187908 -0.001123826 0.014211231 0.003797443 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1030.13324771357 -1030.13324909235 -0.000001378780 -1030.13324910513 -0.000000012778 -1030.13324910608 -0.000000000946 -1030.13324910797 -0.000000001891 -1030.13324910789 0.000000000078 -1030.13324910798 -0.000000000090 -1030.13324911 7 1.025909601968e+03 -5.677002401143e+03 1.985034642235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414841370 LenY= 1414478364 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) PT375896.200S Sat Sep 7 09:44:31 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 O O O O N N 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 -0.045721 -0.350157 -0.155249 -0.421384 -0.288529 -0.422062 0.213527 0.625106 0.153935 0.193995 -0.003524 -0.576373 -0.754216 0.155805 -0.148772 -0.523704 -0.718842 0.223987 -0.219049 -0.038803 0.269380 -0.171839 0.160873 0.147620 0.147765 0.186943 0.156442 0.351386 0.152323 0.155504 0.153483 0.181086 0.158226 0.163853 0.362015 0.175544 0.174145 0.175283 -0.00000 -19.18148 -19.17449 -19.11772 -19.11524 -14.36425 -14.36386 -10.34189 -10.33761 -10.24528 -10.23754 -10.22942 -10.22054 -10.18572 -10.18525 -10.18159 -10.18077 -10.17847 -10.17681 -10.17525 -10.16960 -10.16764 -10.15959 -1.12951 -1.12336 -1.04089 -1.03147 -0.96315 -0.96120 -0.86660 -0.85656 -0.78277 -0.77113 -0.76608 -0.74682 -0.72022 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2.10255 2.11515 2.14310 2.16079 2.16829 2.17660 2.19005 2.19812 2.22067 2.23700 2.24619 2.25281 2.25861 2.27040 2.34136 2.35714 2.36275 2.39318 2.40758 2.41429 2.41689 2.41946 2.42985 2.44598 2.45364 2.45999 2.48465 2.48643 2.49980 2.50535 2.51916 2.52243 2.53558 2.56677 2.58687 2.60726 2.63318 2.63969 2.66144 2.67139 2.67549 2.67775 2.68357 2.68994 2.69723 2.71079 2.71620 2.72060 2.72905 2.74092 2.74671 2.75803 2.77269 2.77530 2.77722 2.78806 2.80327 2.81195 2.82105 2.82650 2.82937 2.84147 2.84501 2.84999 2.85864 2.86887 2.87475 2.88710 2.89228 2.90305 2.90773 2.91104 2.93399 2.95038 2.95515 2.97783 2.98917 3.01331 3.02871 3.03207 3.06782 3.07084 3.08852 3.10607 3.11305 3.12013 3.14035 3.14914 3.19632 3.20163 3.20778 3.23506 3.28441 3.32598 3.32963 3.35610 3.36476 3.36635 3.37791 3.38317 3.40754 3.43320 3.44572 3.52067 3.52394 3.54132 3.55603 3.61469 3.62359 3.63752 3.65411 3.68524 3.70635 3.78286 3.79850 3.80385 3.84314 3.87741 3.87855 3.88963 3.90827 3.91208 3.91649 4.01822 4.02606 4.04988 4.10159 4.12147 4.13852 4.15188 4.16690 4.18100 4.20625 4.34139 4.80206 4.80441 4.84606 4.85853 4.97392 5.03769 5.04079 5.05853 5.06326 5.12705 5.23602 5.27977 5.40922 5.47402 5.71365 5.77901 5.86831 5.92308 23.60726 23.62785 23.83794 23.85681 23.91049 23.92619 23.94301 23.95073 23.95224 23.99149 24.07031 24.07436 24.09641 24.09949 24.18810 24.18870 35.62773 35.64034 49.90409 49.94332 50.01304 50.02216 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 O O O O N N 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 -0.044830 -0.333502 -0.171428 -0.416532 -0.311104 -0.431519 0.248841 0.671575 0.234695 0.125426 -0.031144 -0.689481 -0.858123 0.282398 -0.147316 -0.528701 -0.805870 0.355534 -0.264606 -0.040042 0.282679 -0.159962 0.163647 0.150089 0.149022 0.177147 0.158849 0.358856 0.154563 0.161793 0.153339 0.178045 0.163689 0.167052 0.367173 0.177697 0.175836 0.176211 -0.00000 -1.06137288e+00 -3.58437415e-01 -4.11113319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6977 -0.9111 -1.0449 3.0331 -84.0457 -119.6376 -123.7793 4.1381 -11.3967 0.0554 25.1085 -10.4834 -14.6251 4.1381 -11.3967 0.0554 -183.7050 -14.4609 -15.3388 -82.1464 71.6269 37.2391 22.9844 16.4924 13.5993 0.6193 -10677.3702 -1728.9570 -827.2149 -221.1860 -96.6072 -203.8497 -0.0681 -48.9577 -8.6988 -2110.7151 -2109.7346 -479.8046 -51.0481 -66.7010 -5.5321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1030.1332491 6.993E-9 1.778E-5 19.4286878,-8.3603605,-11.0683273,0.6809678,-7.6125693,1.2796442 C01 [X(C16H16N2O4)] 1.0470521 -0.5094829 0.2609848 -0.000045259 -0.000015268 0.000062947 -0.000005063 0.000013195 -0.000003278 -0.000015977 0.000027152 0.000022573 0.000037419 -0.000003762 -0.000034161 0.000019860 0.000014475 -0.000025127 0.000005985 -0.000038908 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1797,-1.1506,.6818;-1.1274,-.1878,-1.1576;5.8236,1.6671,.5413;3.7348,1.6091,1.4274;-2.2845,-.4692,.8211;4.4273,.1055,-.1827;-3.5594,.077,.5551;-5.2168,1.1386,-.8691;-3.9304,.6165,-.6797;3.2998,-.7132,-.3721;1.0211,-1.3597,-.0105;-4.4831,.0566,1.6113;-6.1294,1.1122,.1882;2.0674,-.4868,.2524;-5.758,.5725,1.4211;-5.5853,1.7329,-2.206;3.4404,-1.8035,-1.2449;1.1371,-2.4441,-.8667;2.3683,-2.6539,-1.4869;-1.2121,-.5573,-.0042;4.5752,1.1637,.6653;6.1361,2.7981,1.3846;-3.2242,.6334,-1.4965;-4.1966,-.3635,2.57;-7.1285,1.5113,.0496;1.9153,.3426,.9247;-6.4683,.5524,2.2405;-2.1423,-.8333,1.755;4.3945,-1.9792,-1.7305;.29,-3.0957,-1.0402;-6.6549,1.9451,-2.2678;-5.0462,2.6713,-2.3755;-5.3218,1.0574,-3.0253;2.4943,-3.4909,-2.1639;5.2479,-.1318,-.7261;7.1656,3.0564,1.1442;6.0504,2.5242,2.4375;5.4734,3.6356,1.161; Gaussian 16 GINC-DEPAZ09 ALCAMI Optimization phenmedipham CONF42 octanol EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1797,-1.1506,.6818;-1.1274,-.1878,-1.1576;5.8236,1.6671,.5413;3.7348,1.6091,1.4274;-2.2845,-.4692,.8211;4.4273,.1055,-.1827;-3.5594,.077,.5551;-5.2168,1.1386,-.8691;-3.9304,.6165,-.6797;3.2998,-.7132,-.3721;1.0211,-1.3597,-.0105;-4.4831,.0566,1.6113;-6.1294,1.1122,.1882;2.0674,-.4868,.2524;-5.758,.5725,1.4211;-5.5853,1.7329,-2.206;3.4404,-1.8035,-1.2449;1.1371,-2.4441,-.8667;2.3683,-2.6539,-1.4869;-1.2121,-.5573,-.0042;4.5752,1.1637,.6653;6.1361,2.7981,1.3846;-3.2242,.6334,-1.4965;-4.1966,-.3635,2.57;-7.1285,1.5113,.0496;1.9153,.3426,.9247;-6.4683,.5524,2.2405;-2.1423,-.8333,1.755;4.3945,-1.9792,-1.7305;.29,-3.0957,-1.0402;-6.6549,1.9451,-2.2678;-5.0462,2.6713,-2.3755;-5.3218,1.0574,-3.0253;2.4943,-3.4909,-2.1639;5.2479,-.1318,-.7261;7.1656,3.0564,1.1442;6.0504,2.5242,2.4375;5.4734,3.6356,1.161; Optimization phenmedipham CONF42 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 22 22 22 11 20 20 21 22 21 7 20 28 10 21 35 9 12 9 13 16 23 14 17 14 18 15 24 15 25 26 27 31 32 33 19 29 19 30 34 36 37 38 1.4018 1.3742 1.2141 1.3518 1.4449 1.2188 1.4123 1.3561 1.0124 1.4062 1.3641 1.0123 1.3976 1.4033 1.4012 1.3969 1.5087 1.0799 1.4 1.4036 1.3877 1.3866 1.3884 1.0852 1.3961 1.0848 1.0785 1.0846 1.0922 1.0955 1.094 1.3897 1.0848 1.3944 1.0828 1.0839 1.0883 1.0912 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 21 7 7 20 10 10 21 5 5 9 9 9 13 7 7 8 6 6 14 1 1 14 7 7 15 8 8 15 10 10 11 12 12 13 8 8 8 31 31 32 10 10 19 11 11 19 17 17 18 1 1 2 3 3 4 3 3 3 36 36 37 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 22 20 28 28 21 35 35 9 12 12 13 16 16 8 23 23 14 17 17 14 18 18 15 24 24 15 25 25 11 26 26 13 27 27 31 32 33 32 33 33 19 29 29 19 30 30 18 34 34 2 5 5 4 6 6 36 37 38 37 38 38 117.4794 115.9554 128.6331 116.0808 115.2799 128.4857 116.1741 115.3181 123.7379 116.5378 119.7239 119.3653 119.3961 121.2349 120.4642 120.0467 119.4891 123.4739 117.108 119.4166 117.2939 119.5554 123.0812 119.7298 119.7828 120.4874 120.1273 119.87 120.0026 118.5219 121.776 119.702 120.5892 119.3991 120.0116 111.4631 110.7512 111.1945 107.8611 108.2743 107.1241 120.4176 119.4841 120.0983 117.7851 120.2769 121.9377 120.7764 119.4473 119.7761 123.5919 108.5624 127.8454 123.9235 109.3913 126.6852 105.1536 110.4715 110.4757 110.3003 110.3084 110.0387 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 11 11 22 22 21 21 21 20 20 28 28 7 7 28 28 21 21 35 35 10 10 35 35 5 5 12 12 5 5 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 6 6 17 17 6 6 14 14 1 1 18 18 1 1 14 14 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 30 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 11 11 20 20 21 21 22 22 22 7 7 7 7 20 20 20 20 10 10 10 10 21 21 21 21 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 14 18 2 5 4 6 36 37 38 9 12 9 12 1 2 1 2 14 17 14 17 3 4 3 4 8 23 8 23 15 24 15 24 7 23 7 23 15 25 15 25 31 32 33 31 32 33 11 26 11 26 19 29 19 29 10 26 10 26 19 30 19 30 13 27 13 27 12 27 12 27 18 34 18 34 17 34 17 34 103.0341 -79.9031 -1.4105 178.7251 0.1471 -179.8037 -179.9324 61.0701 -60.923 1.2887 -178.9393 -179.6704 0.1016 179.3855 -0.4714 0.3382 -179.5187 4.8851 -175.551 -176.9207 2.6432 179.5067 -0.4424 1.2995 -178.6496 179.8652 -0.1333 0.1001 -179.8985 -179.7813 0.1227 0.0004 179.9044 -0.1711 179.8274 179.1399 -0.8616 0.1425 -179.8078 -179.1555 0.8943 170.4306 -69.4771 49.5112 -10.2716 109.8206 -131.191 179.8821 -0.0428 0.3278 -179.5971 -179.7111 0.3347 -0.1288 179.9171 176.729 -3.3444 -0.2215 179.705 -176.9763 3.2127 -0.0917 -179.9027 -0.0286 179.8886 -179.9319 -0.0147 -0.0435 -179.9603 179.9067 -0.0101 -0.1923 179.9942 179.7615 -0.0519 0.299 -179.8881 -179.8933 -0.0805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00078 0.00109 0.00164 0.00370 0.00512 0.00580 0.00885 0.00926 0.01582 0.01625 0.01670 0.01690 0.01702 0.01743 0.01782 0.01808 0.02036 0.02204 0.02274 0.02311 0.02358 0.02384 0.02438 0.02638 0.02682 0.02738 0.02893 0.02962 0.05588 0.05784 0.08045 0.08132 0.08256 0.08378 0.10577 0.11023 0.11078 0.11676 0.11785 0.11991 0.12144 0.12413 0.12431 0.12624 0.12962 0.13428 0.14458 0.14645 0.16418 0.17375 0.17844 0.18328 0.18566 0.18705 0.18829 0.19233 0.19369 0.19741 0.20065 0.20821 0.21169 0.22314 0.22697 0.24219 0.28122 0.28407 0.28901 0.29584 0.31194 0.32744 0.32838 0.33262 0.33444 0.33815 0.34195 0.34447 0.34633 0.34944 0.35387 0.35565 0.35644 0.35704 0.35809 0.35860 0.36060 0.36278 0.36544 0.38675 0.39202 0.40909 0.42009 0.42792 0.44310 0.45565 0.45939 0.46014 0.46229 0.46284 0.46977 0.48426 0.49773 0.50117 0.51095 0.55167 0.56116 0.79486 0.80829 Angle between quadratic step and forces= 85.31 degrees. 1 2 3 0.01784667 0.00052010 0.00000037 0.00050151 0.00000057 0.00000049 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 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 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 2.64896 2.59682 2.29435 2.55450 2.73049 2.30318 2.66885 2.56260 1.91309 2.65739 2.57778 1.91303 2.64107 2.65193 2.64787 2.63984 2.85105 2.04080 2.64571 2.65249 2.62234 2.62028 2.62369 2.05077 2.63827 2.04995 2.03802 2.04967 2.06394 2.07011 2.06745 2.62610 2.05007 2.63508 2.04614 2.04833 2.05653 2.06213 2.06206 2.05040 2.02380 2.24507 2.02599 2.01201 2.24250 2.02762 2.01268 2.15963 2.03397 2.08958 2.08332 2.08386 2.11595 2.10250 2.09521 2.08548 2.15503 2.04392 2.08421 2.04717 2.08664 2.14817 2.08968 2.09060 2.10290 2.09662 2.09213 2.09444 2.06860 2.12539 2.08919 2.10468 2.08391 2.09460 1.94540 1.93297 1.94071 1.88253 1.88974 1.86967 2.10168 2.08539 2.09611 2.05574 2.09923 2.12821 2.10795 2.08475 2.09049 2.15709 1.89477 2.23132 2.16287 1.90924 2.21107 1.83528 1.92809 1.92817 1.92510 1.92524 1.92054 1.79829 -1.39457 -0.02462 3.11934 0.00257 -3.13817 -3.14041 1.06587 -1.06331 0.02249 -3.12308 -3.13584 0.00177 3.13087 -0.00823 0.00590 -3.13319 0.08526 -3.06394 -3.08785 0.04613 3.13298 -0.00772 0.02268 -3.11802 3.13924 -0.00233 0.00175 -3.13982 -3.13778 0.00214 0.00001 3.13992 -0.00299 3.13858 3.12658 -0.01504 0.00249 -3.13824 -3.12685 0.01561 2.97458 -1.21260 0.86413 -0.17927 1.91673 -2.28972 3.13953 -0.00075 0.00572 -3.13456 -3.13655 0.00584 -0.00225 3.14015 3.08450 -0.05837 -0.00387 3.13644 -3.08882 0.05607 -0.00160 -3.13989 -0.00050 3.13965 -3.14040 -0.00026 -0.00076 -3.14090 3.13996 -0.00018 -0.00336 3.14149 3.13743 -0.00091 0.00522 -3.13964 -3.13973 -0.00140 0.00005 -0.00000 0.00001 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1591,-.8397,-1.147;1.1958,-.7634,.8848;-5.8115,1.5541,.4718;-3.7653,1.9163,-.4412;2.2603,-.1379,-1.0669;-4.3951,-.1482,.3797;3.5497,.2545,-.6451;5.2773,.6102,1.0256;3.98,.2061,.6838;-3.266,-.9524,.1432;-1.0107,-1.3459,-.5636;4.4247,.7093,-1.6436;6.141,1.0599,.024;-2.0615,-.4598,-.373;5.7105,1.1074,-1.3032;5.7101,.5664,2.4703;-3.3748,-2.316,.4579;-1.0956,-2.6967,-.2625;-2.2989,-3.1724,.2573;1.2256,-.5915,-.3167;-4.5736,1.1719,.0861;-6.1537,2.9354,.2212;3.3115,-.1446,1.4561;4.0921,.7459,-2.6759;7.1482,1.3719,.2791;-1.934,.5818,-.6218;6.3829,1.4563,-2.0795;2.0735,-.0598,-2.0588;-4.3072,-2.6986,.8592;-.2461,-3.3474,-.428;6.7829,.7447,2.5717;5.1859,1.3295,3.0558;5.479,-.4023,2.9232;-2.4002,-4.2226,.5058;-5.1919,-.6097,.8003;-7.1694,3.0492,.595;-6.1176,3.1496,-.8482;-5.4756,3.6002,.7588; 0.5396440 0.0995553 0.0921969 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= 580 RedAO= T EigKep= 1.75D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 9.86D-07 NBFU= 578 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= 568 568 568 568 568 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13324910793 -1030.13324911 1 1.025909601844e+03 -5.677002414608e+03 1.985034655824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414841370 LenY= 1414478364 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11836 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= 690000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.94D-14 1.00D-09 XBig12= 2.89D+02 6.87D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.94D-14 1.00D-09 XBig12= 4.28D+01 9.87D-01. 114 vectors produced by pass 2 Test12= 3.94D-14 1.00D-09 XBig12= 3.02D-01 4.26D-02. 114 vectors produced by pass 3 Test12= 3.94D-14 1.00D-09 XBig12= 1.29D-03 2.59D-03. 114 vectors produced by pass 4 Test12= 3.94D-14 1.00D-09 XBig12= 2.79D-06 1.06D-04. 104 vectors produced by pass 5 Test12= 3.94D-14 1.00D-09 XBig12= 4.34D-09 4.33D-06. 42 vectors produced by pass 6 Test12= 3.94D-14 1.00D-09 XBig12= 5.69D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 3.94D-14 1.00D-09 XBig12= 7.98D-15 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 719 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.447 12.610 277.422 -18.722 -21.518 255.550 384.222 17.300 304.306 -25.334 -28.218 297.087 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT55318.300S Sat Sep 7 11:40:16 2024 -19.18148 -19.17449 -19.11772 -19.11524 -14.36425 -14.36386 -10.34189 -10.33761 -10.24528 -10.23754 -10.22942 -10.22054 -10.18572 -10.18525 -10.18159 -10.18077 -10.17847 -10.17681 -10.17525 -10.16960 -10.16764 -10.15959 -1.12951 -1.12336 -1.04089 -1.03147 -0.96315 -0.96120 -0.86660 -0.85656 -0.78277 -0.77113 -0.76608 -0.74682 -0.72022 -0.69191 -0.67083 -0.64652 -0.62575 -0.60382 -0.59145 -0.58511 -0.56740 -0.55140 -0.52331 -0.51902 -0.50892 -0.49804 -0.49708 -0.49147 -0.47480 -0.46959 -0.45988 -0.45301 -0.44496 -0.43770 -0.43407 -0.43091 -0.42606 -0.41788 -0.41111 -0.38841 -0.38678 -0.38287 -0.38017 -0.37326 -0.36978 -0.35954 -0.34680 -0.33219 -0.32328 -0.31959 -0.31801 -0.30307 -0.30073 -0.26418 -0.25264 -0.23509 -0.23080 -0.02543 -0.02420 -0.01939 -0.01606 0.00233 0.00887 0.01938 0.02212 0.02598 0.03028 0.03770 0.03834 0.04038 0.04105 0.04249 0.04944 0.05094 0.05121 0.05388 0.06116 0.06339 0.06644 0.07136 0.07839 0.08107 0.08468 0.08620 0.08942 0.09580 0.10281 0.10499 0.11089 0.11471 0.11957 0.12074 0.12390 0.12656 0.13159 0.13428 0.13503 0.13814 0.14029 0.14164 0.14724 0.15069 0.15374 0.15531 0.15779 0.15948 0.16440 0.16887 0.17359 0.17697 0.17922 0.18080 0.18747 0.18898 0.19324 0.19421 0.19479 0.20036 0.20219 0.20543 0.20686 0.20986 0.21375 0.21610 0.21847 0.21969 0.22169 0.22253 0.22501 0.22981 0.23513 0.24034 0.24119 0.24163 0.24543 0.25031 0.25223 0.25395 0.25597 0.25873 0.26075 0.26719 0.26895 0.27148 0.27366 0.27811 0.28083 0.28418 0.28491 0.28855 0.29225 0.29701 0.29977 0.30227 0.30808 0.31219 0.31638 0.31739 0.32254 0.32377 0.32558 0.33371 0.33619 0.34240 0.34686 0.34943 0.35222 0.35941 0.37230 0.37579 0.38035 0.38360 0.38738 0.39382 0.39514 0.40566 0.42149 0.42916 0.43612 0.43895 0.44990 0.45494 0.45573 0.46819 0.47478 0.47859 0.49648 0.49972 0.50199 0.51027 0.52032 0.52678 0.53195 0.53900 0.54520 0.54825 0.55661 0.55922 0.56153 0.56844 0.57923 0.58110 0.58499 0.59022 0.59379 0.59792 0.60101 0.61195 0.61647 0.61883 0.62662 0.62733 0.63271 0.63359 0.63608 0.64651 0.64959 0.65898 0.66244 0.67787 0.68348 0.69211 0.69889 0.70012 0.70339 0.70569 0.70774 0.71353 0.71528 0.72065 0.72579 0.72938 0.73649 0.73874 0.74276 0.75083 0.75522 0.76747 0.78615 0.79191 0.80380 0.82404 0.83806 0.84131 0.84602 0.85112 0.85532 0.86467 0.87727 0.87963 0.88956 0.89673 0.89892 0.90400 0.90687 0.90897 0.92172 0.92903 0.94270 0.95277 0.96866 0.96929 0.97542 0.98852 0.99910 1.00648 1.00724 1.00845 1.01474 1.01882 1.02602 1.03642 1.05227 1.05472 1.06307 1.07439 1.08047 1.09319 1.10027 1.10743 1.10807 1.11508 1.12151 1.12355 1.13782 1.14698 1.15160 1.16404 1.17938 1.19082 1.19953 1.20779 1.21422 1.22853 1.23292 1.24841 1.25993 1.28327 1.29049 1.32343 1.34258 1.34978 1.36473 1.36864 1.37907 1.39780 1.41347 1.42408 1.43288 1.44123 1.44423 1.47549 1.47616 1.49477 1.49962 1.50919 1.51682 1.52710 1.54042 1.54092 1.54573 1.54929 1.55760 1.55979 1.56508 1.57065 1.57287 1.58088 1.58832 1.59898 1.60577 1.61297 1.62203 1.64854 1.65650 1.66189 1.66926 1.67742 1.68314 1.69527 1.70166 1.70512 1.71245 1.72945 1.74847 1.75903 1.76146 1.76315 1.76880 1.77951 1.78837 1.79801 1.81495 1.82690 1.83578 1.85802 1.86222 1.86562 1.87655 1.90042 1.90141 1.91087 1.91225 1.91857 1.92081 1.92780 1.93191 1.95407 1.96123 1.97183 1.97275 1.98889 2.00057 2.00796 2.01717 2.02633 2.03017 2.04463 2.04620 2.06427 2.07560 2.08155 2.10255 2.11515 2.14310 2.16079 2.16829 2.17660 2.19005 2.19812 2.22067 2.23700 2.24619 2.25281 2.25861 2.27040 2.34136 2.35714 2.36275 2.39318 2.40758 2.41429 2.41689 2.41946 2.42985 2.44598 2.45364 2.45999 2.48465 2.48643 2.49980 2.50535 2.51916 2.52243 2.53558 2.56677 2.58687 2.60726 2.63318 2.63969 2.66144 2.67139 2.67549 2.67775 2.68357 2.68994 2.69723 2.71079 2.71620 2.72060 2.72905 2.74092 2.74671 2.75803 2.77269 2.77530 2.77722 2.78806 2.80327 2.81195 2.82105 2.82650 2.82937 2.84147 2.84501 2.84999 2.85864 2.86887 2.87475 2.88710 2.89228 2.90305 2.90773 2.91104 2.93399 2.95038 2.95515 2.97783 2.98917 3.01331 3.02871 3.03207 3.06782 3.07084 3.08852 3.10607 3.11305 3.12013 3.14035 3.14914 3.19632 3.20163 3.20778 3.23506 3.28441 3.32598 3.32963 3.35610 3.36476 3.36635 3.37791 3.38317 3.40754 3.43320 3.44572 3.52067 3.52394 3.54132 3.55603 3.61469 3.62359 3.63752 3.65411 3.68524 3.70635 3.78286 3.79850 3.80385 3.84314 3.87741 3.87855 3.88963 3.90827 3.91208 3.91649 4.01822 4.02606 4.04988 4.10159 4.12147 4.13852 4.15188 4.16690 4.18100 4.20625 4.34139 4.80206 4.80441 4.84606 4.85853 4.97392 5.03769 5.04079 5.05853 5.06326 5.12705 5.23602 5.27977 5.40922 5.47402 5.71365 5.77901 5.86831 5.92308 23.60726 23.62785 23.83794 23.85681 23.91049 23.92619 23.94301 23.95073 23.95224 23.99149 24.07031 24.07436 24.09641 24.09949 24.18810 24.18870 35.62773 35.64034 49.90409 49.94332 50.01304 50.02216 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 O O O O N N 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 -0.044830 -0.333502 -0.171428 -0.416532 -0.311104 -0.431519 0.248842 0.671575 0.234695 0.125426 -0.031144 -0.689481 -0.858123 0.282398 -0.147316 -0.528701 -0.805870 0.355534 -0.264606 -0.040042 0.282679 -0.159962 0.163647 0.150089 0.149022 0.177147 0.158849 0.358856 0.154563 0.161793 0.153339 0.178045 0.163689 0.167052 0.367173 0.177697 0.175836 0.176211 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 O O O O N N C C C C C C C C C C C C C C C C -0.044830 -0.333502 -0.171428 -0.416532 0.047752 -0.064346 0.248842 0.671575 0.398342 0.125426 -0.031144 -0.539392 -0.709101 0.459545 0.011533 -0.033627 -0.651307 0.517327 -0.097553 -0.040042 0.282679 0.369782 -0.00000 -1.06137402e+00 -3.58437415e-01 -4.11113669e-01 3.71447305e+02 1.26102320e+01 2.77421520e+02 -1.87217106e+01 -2.15175955e+01 2.55550417e+02 -6.2371 -0.0004 -0.0002 0.0006 2.2556 5.5964 13.0361 22.0131 25.5340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5431 21.4851 25.2340 33.8350 40.2247 56.3597 61.3330 61.4415 123.2761 128.3622 146.8263 177.5959 206.5703 209.7178 248.7175 249.4285 266.0688 281.7813 324.5611 336.4508 366.8039 411.5726 445.1101 455.6792 460.3021 528.1389 532.4618 570.9910 571.2105 576.3576 595.0973 625.5095 659.1652 692.5121 703.0694 735.5074 749.3272 753.5711 756.1134 770.7680 789.8361 798.2886 818.5024 889.4076 892.0764 904.8416 907.3886 944.6473 959.3732 970.9790 988.7615 990.0547 1008.6978 1012.3424 1025.8273 1040.8161 1060.9987 1075.2737 1115.1116 1122.5676 1170.8395 1173.9832 1179.8696 1194.9958 1196.3559 1208.4893 1218.9663 1239.0253 1276.5481 1286.3257 1306.3022 1327.3719 1353.0583 1355.7874 1408.4214 1453.3743 1463.4932 1473.2851 1476.3620 1478.1208 1482.8079 1485.6872 1508.5167 1511.6510 1559.0031 1572.0270 1627.8034 1635.2956 1642.9077 1645.5730 1719.5971 1737.4582 3021.5303 3050.3508 3073.3384 3102.9193 3129.0753 3159.1739 3161.3450 3169.5380 3172.7344 3184.2670 3187.2833 3202.9412 3225.0113 3246.6780 3587.2442 3587.8694 5.0101 4.3297 5.0625 1.0661 9.0131 4.9880 5.2059 5.5392 4.4735 2.8241 4.8078 1.3031 4.3670 3.9006 4.4932 4.7552 4.9033 5.6008 6.1273 6.9181 5.6793 3.3350 2.8069 5.4522 3.0897 6.8229 5.4354 1.2273 1.1171 2.9560 5.6033 6.4935 6.7216 2.2841 2.1897 5.8864 5.7246 3.2601 9.0249 10.8435 1.4550 2.2790 3.5686 1.3041 1.5070 1.6586 1.4341 4.7421 3.1160 5.5186 1.3130 1.3136 5.6397 6.1584 3.2953 1.9051 1.5415 3.6072 1.6020 1.6376 1.8973 1.2668 2.4066 1.1601 1.3055 1.5999 2.5867 2.5148 3.1599 3.2257 1.6508 1.7694 2.6239 3.6498 1.2359 2.1283 1.9313 1.0665 1.2686 1.1102 1.4333 1.1284 1.9528 2.3392 2.0931 2.1351 5.2439 4.3411 5.2250 5.5838 9.1368 10.8318 1.0384 1.0298 1.0993 1.1020 1.1088 1.1065 1.0870 1.0916 1.0885 1.0971 1.0928 1.0963 1.0911 1.0923 1.0777 1.0777 0.0002 0.0012 0.0019 0.0007 0.0086 0.0093 0.0115 0.0123 0.0401 0.0274 0.0611 0.0242 0.1098 0.1011 0.1638 0.1743 0.2045 0.2620 0.3803 0.4614 0.4502 0.3328 0.3277 0.6670 0.3857 1.1213 0.9079 0.2358 0.2147 0.5785 1.1691 1.4969 1.7207 0.6454 0.6377 1.8762 1.8938 1.0908 3.0400 3.7955 0.5348 0.8557 1.4086 0.6078 0.7066 0.8001 0.6957 2.4932 1.6898 3.0655 0.7563 0.7586 3.3809 3.7185 2.0431 1.2160 1.0224 2.4573 1.1737 1.2158 1.5325 1.0287 1.9739 0.9761 1.1009 1.3767 2.2645 2.2746 3.0339 3.1447 1.6597 1.8367 2.8303 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1030.1332491 3.691E-9 1.778E-5 0.2982406 0.3189772 -1029.8142719 -1029.8133277 -1029.8899896 19.4286826,-8.3603579,-11.0683247,0.6809694,-7.612575,1.2796458 C01 [X(C16H16N2O4)] 1.0470532 -0.5094831 0.2609852 -2.9044983 0.726422 0.147027 0.8582514 -0.6638116 0.0742287 -0.0871142 0.1524788 -0.7398657 -1.12233 0.1591492 0.1333598 0.0699972 -0.5928744 0.3198881 0.473885 0.1895348 -1.5134257 -1.831218 -1.0265544 -0.267785 -0.8182198 -1.3106607 -0.4328844 -0.0669739 -0.3253308 -0.6556371 -1.0832353 0.2700427 0.4892814 -0.052417 -1.0281751 -0.4401162 0.2127189 -0.5727827 -1.1051119 -2.5862453 0.6105559 0.3838737 0.5408151 -0.5511597 -0.0055793 0.694949 -0.1123242 -0.7173934 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1797,-1.1506,.6818;-1.1274,-.1878,-1.1576;5.8236,1.6671,.5413;3.7348,1.6091,1.4274;-2.2845,-.4692,.8211;4.4273,.1055,-.1827;-3.5594,.077,.5551;-5.2168,1.1386,-.8691;-3.9304,.6165,-.6797;3.2998,-.7132,-.3721;1.0211,-1.3597,-.0105;-4.4831,.0566,1.6113;-6.1294,1.1122,.1882;2.0674,-.4868,.2524;-5.758,.5725,1.4211;-5.5853,1.7329,-2.206;3.4404,-1.8035,-1.2449;1.1371,-2.4441,-.8667;2.3683,-2.6539,-1.4869;-1.2121,-.5573,-.0042;4.5752,1.1637,.6653;6.1361,2.7981,1.3846;-3.2242,.6334,-1.4965;-4.1966,-.3635,2.57;-7.1285,1.5113,.0496;1.9153,.3426,.9247;-6.4683,.5524,2.2405;-2.1423,-.8333,1.755;4.3945,-1.9792,-1.7305;.29,-3.0957,-1.0402;-6.6549,1.9451,-2.2678;-5.0462,2.6713,-2.3755;-5.3218,1.0574,-3.0253;2.4943,-3.4909,-2.1639;5.2479,-.1318,-.7261;7.1656,3.0564,1.1442;6.0504,2.5242,2.4375;5.4734,3.6356,1.161; Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1797,-1.1506,.6818;-1.1274,-.1878,-1.1576;5.8236,1.6671,.5413;3.7348,1.6091,1.4274;-2.2845,-.4692,.8211;4.4273,.1055,-.1827;-3.5594,.077,.5551;-5.2168,1.1386,-.8691;-3.9304,.6165,-.6797;3.2998,-.7132,-.3721;1.0211,-1.3597,-.0105;-4.4831,.0566,1.6113;-6.1294,1.1122,.1882;2.0674,-.4868,.2524;-5.758,.5725,1.4211;-5.5853,1.7329,-2.206;3.4404,-1.8035,-1.2449;1.1371,-2.4441,-.8667;2.3683,-2.6539,-1.4869;-1.2121,-.5573,-.0042;4.5752,1.1637,.6653;6.1361,2.7981,1.3846;-3.2242,.6334,-1.4965;-4.1966,-.3635,2.57;-7.1285,1.5113,.0496;1.9153,.3426,.9247;-6.4683,.5524,2.2405;-2.1423,-.8333,1.755;4.3945,-1.9792,-1.7305;.29,-3.0957,-1.0402;-6.6549,1.9451,-2.2678;-5.0462,2.6713,-2.3755;-5.3218,1.0574,-3.0253;2.4943,-3.4909,-2.1639;5.2479,-.1318,-.7261;7.1656,3.0564,1.1442;6.0504,2.5242,2.4375;5.4734,3.6356,1.161; 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 phenmedipham CONF42 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 602 A 580 A 580 920 602 79 79 1635.9508789134 38 38 38 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 -0.0319473264 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.282241 0.000000 6.633224 7.392168 0.000000 4.847175 5.792385 2.269741 0.000000 2.216693 2.309392 8.389503 6.396750 0.000000 4.852853 5.647283 2.216428 2.309265 6.810761 0.000000 3.597960 2.986222 9.516785 7.504180 1.412296 8.020757 0.000000 5.746147 4.308743 11.142685 9.253428 3.747095 9.723556 2.429468 0.000000 4.363936 2.954947 9.886101 8.011202 2.477971 8.388045 1.397593 1.401191 0.000000 3.661871 4.527011 3.587496 2.969928 5.715586 1.406232 6.966554 8.729794 7.357906 0.000000 1.401767 2.702873 5.703519 4.271392 3.522984 3.711970 4.833721 6.774235 5.373127 2.396077 0.000000 4.565175 4.357407 10.486555 8.365288 2.394777 9.089402 1.403341 2.803826 2.422301 8.068528 5.910398 0.000000 6.384554 5.340444 11.971092 9.954108 4.205335 10.611086 2.794830 1.396941 2.415468 9.620615 7.568302 2.418584 0.000000 2.382141 3.504909 4.339613 2.924641 4.388925 2.471726 5.663049 7.547136 6.169229 1.400048 1.387685 6.712041 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1.218793 7.053100 1.364100 8.207583 9.911519 8.628623 2.495150 4.410867 9.174650 10.715340 3.030494 10.377680 10.573788 3.706875 5.213830 4.906772 6.074765 0.000000 7.481667 8.254487 1.444913 2.679876 9.049781 3.553337 10.104149 11.692767 10.504940 4.843520 6.737643 10.969706 12.438456 5.350377 12.100570 12.305253 5.946030 7.585418 7.222566 8.196498 2.371671 0.000000 4.146899 2.277175 9.331890 7.611066 2.733235 7.781412 2.151975 2.149278 1.079944 6.755778 4.919687 3.402393 3.392310 5.684578 3.864768 2.699491 7.100610 5.374865 6.487054 2.773726 8.110797 10.030017 0.000000 4.507768 4.831680 10.423206 8.252447 2.593403 9.064715 2.158701 3.889041 3.404636 8.060667 5.905546 1.085219 3.403861 6.680113 2.152718 5.397543 8.657427 6.677448 8.049954 3.946013 9.105190 10.870327 4.298372 0.000000 7.468021 6.352709 12.962400 10.950752 5.289849 11.643353 3.879608 2.153515 3.400077 10.671307 8.640749 3.398966 1.084786 9.412672 2.154180 2.741940 11.151952 9.209022 10.483254 6.267871 11.725052 13.393556 4.290113 4.296905 0.000000 2.584152 3.724933 4.144442 2.273138 4.278766 2.755523 5.493536 7.397139 6.067991 2.171056 2.138190 6.441503 8.114874 1.078474 7.692768 8.245800 3.411603 3.403027 3.872975 3.384223 2.795836 4.904669 5.688652 6.368709 9.160875 0.000000 6.698954 6.373348 12.458785 10.289834 4.534603 11.170786 3.395371 3.402932 3.869461 10.190384 8.050723 2.140688 2.154153 8.825573 1.084638 4.684542 10.764812 8.745073 10.112311 5.822180 11.172028 12.831445 4.949402 2.471436 2.481057 8.488806 0.000000 2.259293 3.151189 8.436928 6.372831 1.012362 6.913520 2.067996 4.497434 3.350648 5.844344 3.660812 2.508373 4.704931 4.483294 3.893702 5.842029 6.411581 4.497021 5.845555 2.009059 7.092327 9.047429 3.727511 2.259370 5.767801 4.305413 4.568326 0.000000 5.237287 5.833471 4.527569 4.825206 7.307503 2.596626 8.527368 10.140994 8.783261 2.155462 3.836925 9.701780 11.135088 3.402092 10.932387 10.658469 1.084849 3.401899 2.149454 6.036203 3.956002 5.963110 8.057593 9.742240 12.170958 4.311273 11.839684 7.496150 0.000000 2.639982 3.237160 7.470460 6.331755 4.122014 5.301054 5.237265 6.948632 5.632256 3.896407 2.146846 6.304801 7.773268 3.411248 7.489466 7.693744 3.411345 1.082770 2.171224 3.126222 6.278151 8.648347 5.144319 6.374012 8.800364 4.280763 8.351412 4.341470 4.309356 0.000000 7.759656 6.027845 12.793855 11.032380 5.871250 11.425770 4.587020 2.162166 3.422060 10.476538 8.656725 4.830157 2.646102 9.399184 4.036852 1.092191 10.817321 9.052354 10.157695 6.403969 11.633116 13.329579 3.753063 5.897226 2.404747 9.284837 4.722250 6.653286 11.737932 8.668839 0.000000 6.901980 5.001444 11.299119 9.627911 5.263928 10.056837 4.186793 2.155780 2.888434 9.226349 7.658643 4.800859 3.190091 8.214820 4.396087 1.095454 9.660488 8.165678 9.171791 5.545079 10.202511 11.798264 2.871481 5.864284 3.400398 8.048383 5.274483 6.146233 10.543742 7.969727 1.768282 0.000000 6.712572 4.757220 11.718028 10.107011 5.133304 10.199566 4.109266 2.160244 2.762656 9.192741 7.427213 4.816920 3.313865 8.229669 4.493934 1.094048 9.387769 7.657533 8.676221 5.350140 10.563216 12.399981 2.629963 5.881500 3.595181 8.275734 5.412805 6.044414 10.261745 7.258133 1.771775 1.761455 0.000000 4.552541 5.004081 6.708825 6.359729 6.393597 4.538294 7.534616 9.086825 7.768586 3.402201 3.368965 8.690351 10.054314 3.878844 9.872414 9.621365 2.141766 2.149542 1.083928 5.196930 5.830976 8.087399 7.082144 8.772620 11.068912 4.956900 10.773843 6.627205 2.466598 2.505594 10.642844 9.740505 9.084069 0.000000 5.699009 6.390131 2.274637 3.155525 7.697003 1.012330 8.902372 10.542455 9.208806 2.063535 4.459270 10.009545 11.481508 3.346446 11.235455 11.091690 2.516055 4.718559 3.902770 6.514061 2.016597 3.718609 8.541346 10.005746 12.509037 3.749143 12.105249 7.827065 2.269305 5.784840 12.180598 10.795664 10.881985 4.575279 0.000000 8.477356 9.197628 2.023414 3.734300 10.091450 4.238651 11.146635 12.690700 11.506474 5.608299 7.654329 12.037792 13.470310 6.272214 13.163007 13.249960 6.572876 8.404832 7.908434 9.195764 3.243660 1.088268 10.990493 11.950980 14.418937 5.914207 13.905170 10.106394 6.426430 9.481244 14.278751 12.714753 13.315933 8.696629 4.164126 0.000000 7.443219 8.473534 2.093192 2.687000 9.002435 3.917913 10.093569 11.823847 10.628824 5.093207 6.809625 10.850218 12.465976 5.450275 12.011712 12.553053 6.253104 7.729334 7.468041 8.258403 2.677302 1.091230 10.250350 10.646930 13.431750 4.913990 12.674586 8.880304 6.355654 8.767065 13.560997 12.096370 12.701174 8.366656 4.207925 1.788611 0.000000 7.422604 7.972734 2.093217 2.683375 8.783476 3.919357 9.727326 11.164039 10.046546 5.097768 6.793209 10.589793 11.913765 5.424077 11.644486 11.715476 6.285303 7.738080 7.497362 7.977046 2.676307 1.091195 9.577209 10.558674 12.827903 4.853811 12.380432 8.850017 6.407040 8.776344 12.716522 11.139970 11.862000 8.409366 4.219630 1.788670 1.788160 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1591,-.8397,-1.147;1.1958,-.7634,.8848;-5.8115,1.5541,.4718;-3.7653,1.9163,-.4412;2.2603,-.1379,-1.0669;-4.3951,-.1482,.3797;3.5497,.2545,-.6451;5.2773,.6102,1.0256;3.98,.2061,.6838;-3.266,-.9524,.1432;-1.0107,-1.3459,-.5636;4.4247,.7093,-1.6436;6.141,1.0599,.024;-2.0615,-.4598,-.373;5.7105,1.1074,-1.3032;5.7101,.5664,2.4703;-3.3748,-2.316,.4579;-1.0956,-2.6967,-.2625;-2.2989,-3.1724,.2573;1.2256,-.5915,-.3167;-4.5736,1.1719,.0861;-6.1537,2.9354,.2212;3.3115,-.1446,1.4561;4.0921,.7459,-2.6759;7.1482,1.3719,.2791;-1.934,.5818,-.6218;6.3829,1.4563,-2.0795;2.0735,-.0598,-2.0588;-4.3072,-2.6986,.8592;-.2461,-3.3474,-.428;6.7829,.7447,2.5717;5.1859,1.3295,3.0558;5.479,-.4023,2.9232;-2.4002,-4.2226,.5058;-5.1919,-.6097,.8003;-7.1694,3.0492,.595;-6.1176,3.1496,-.8482;-5.4756,3.6002,.7588; 0.5396440 0.0995553 0.0921969 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= 580 RedAO= T EigKep= 1.75D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 9.86D-07 NBFU= 578 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= 568 568 568 568 568 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13324910802 -1030.13324910789 0.000000000127 -1030.13324911 2 1.025909601990e+03 -5.677002415002e+03 1.985034656073e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414841370 LenY= 1414478364 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. PT777.800S Sat Sep 7 11:42:04 2024 -19.18148 -19.17449 -19.11772 -19.11524 -14.36425 -14.36386 -10.34189 -10.33761 -10.24528 -10.23754 -10.22942 -10.22054 -10.18572 -10.18525 -10.18159 -10.18077 -10.17847 -10.17681 -10.17525 -10.16960 -10.16764 -10.15959 -1.12951 -1.12336 -1.04089 -1.03147 -0.96315 -0.96120 -0.86660 -0.85656 -0.78277 -0.77113 -0.76608 -0.74682 -0.72022 -0.69191 -0.67083 -0.64652 -0.62575 -0.60382 -0.59145 -0.58511 -0.56740 -0.55140 -0.52331 -0.51902 -0.50892 -0.49804 -0.49708 -0.49147 -0.47480 -0.46959 -0.45988 -0.45301 -0.44496 -0.43770 -0.43407 -0.43091 -0.42606 -0.41788 -0.41111 -0.38841 -0.38678 -0.38287 -0.38017 -0.37326 -0.36978 -0.35954 -0.34680 -0.33219 -0.32328 -0.31959 -0.31801 -0.30307 -0.30073 -0.26418 -0.25264 -0.23509 -0.23080 -0.02543 -0.02420 -0.01939 -0.01606 0.00233 0.00887 0.01938 0.02212 0.02598 0.03028 0.03770 0.03834 0.04038 0.04105 0.04249 0.04944 0.05094 0.05121 0.05388 0.06116 0.06339 0.06644 0.07136 0.07839 0.08107 0.08468 0.08620 0.08942 0.09580 0.10281 0.10499 0.11089 0.11471 0.11957 0.12074 0.12390 0.12656 0.13159 0.13428 0.13503 0.13814 0.14029 0.14164 0.14724 0.15069 0.15374 0.15531 0.15779 0.15948 0.16440 0.16887 0.17359 0.17697 0.17922 0.18080 0.18747 0.18898 0.19324 0.19421 0.19479 0.20036 0.20219 0.20543 0.20686 0.20986 0.21375 0.21610 0.21847 0.21969 0.22169 0.22253 0.22501 0.22981 0.23513 0.24034 0.24119 0.24163 0.24543 0.25031 0.25223 0.25395 0.25597 0.25873 0.26075 0.26719 0.26895 0.27148 0.27366 0.27811 0.28083 0.28418 0.28491 0.28855 0.29225 0.29701 0.29977 0.30227 0.30808 0.31219 0.31638 0.31739 0.32254 0.32377 0.32558 0.33371 0.33619 0.34240 0.34686 0.34943 0.35222 0.35941 0.37230 0.37579 0.38035 0.38360 0.38738 0.39382 0.39514 0.40566 0.42149 0.42916 0.43612 0.43895 0.44990 0.45494 0.45573 0.46819 0.47478 0.47859 0.49648 0.49972 0.50199 0.51027 0.52032 0.52678 0.53195 0.53900 0.54520 0.54825 0.55661 0.55922 0.56153 0.56844 0.57923 0.58110 0.58499 0.59022 0.59379 0.59792 0.60101 0.61195 0.61647 0.61883 0.62662 0.62733 0.63271 0.63359 0.63608 0.64651 0.64959 0.65898 0.66244 0.67787 0.68348 0.69211 0.69889 0.70012 0.70339 0.70569 0.70774 0.71353 0.71528 0.72065 0.72579 0.72938 0.73649 0.73874 0.74276 0.75083 0.75522 0.76747 0.78615 0.79191 0.80380 0.82404 0.83806 0.84131 0.84602 0.85112 0.85532 0.86467 0.87727 0.87963 0.88956 0.89673 0.89892 0.90400 0.90687 0.90897 0.92172 0.92903 0.94270 0.95277 0.96866 0.96929 0.97542 0.98852 0.99910 1.00648 1.00724 1.00845 1.01474 1.01882 1.02602 1.03642 1.05227 1.05472 1.06307 1.07439 1.08047 1.09319 1.10027 1.10743 1.10807 1.11508 1.12151 1.12355 1.13782 1.14698 1.15160 1.16404 1.17938 1.19082 1.19953 1.20779 1.21422 1.22853 1.23292 1.24841 1.25993 1.28327 1.29049 1.32343 1.34258 1.34978 1.36473 1.36864 1.37907 1.39780 1.41347 1.42408 1.43288 1.44123 1.44423 1.47549 1.47616 1.49477 1.49962 1.50919 1.51682 1.52710 1.54042 1.54092 1.54573 1.54929 1.55760 1.55979 1.56508 1.57065 1.57287 1.58088 1.58832 1.59898 1.60577 1.61297 1.62203 1.64854 1.65650 1.66189 1.66926 1.67742 1.68314 1.69527 1.70166 1.70512 1.71245 1.72945 1.74847 1.75903 1.76146 1.76315 1.76880 1.77951 1.78837 1.79801 1.81495 1.82690 1.83578 1.85802 1.86222 1.86562 1.87655 1.90042 1.90141 1.91087 1.91225 1.91857 1.92081 1.92780 1.93191 1.95407 1.96123 1.97183 1.97275 1.98889 2.00057 2.00796 2.01717 2.02633 2.03017 2.04463 2.04620 2.06427 2.07560 2.08155 2.10255 2.11515 2.14310 2.16079 2.16829 2.17660 2.19005 2.19812 2.22067 2.23700 2.24619 2.25281 2.25861 2.27040 2.34136 2.35714 2.36275 2.39318 2.40758 2.41429 2.41689 2.41946 2.42985 2.44598 2.45364 2.45999 2.48465 2.48643 2.49980 2.50535 2.51916 2.52243 2.53558 2.56677 2.58687 2.60726 2.63318 2.63969 2.66144 2.67139 2.67549 2.67775 2.68357 2.68994 2.69723 2.71079 2.71620 2.72060 2.72905 2.74092 2.74671 2.75803 2.77269 2.77530 2.77722 2.78806 2.80327 2.81195 2.82105 2.82650 2.82937 2.84147 2.84501 2.84999 2.85864 2.86887 2.87475 2.88710 2.89228 2.90305 2.90773 2.91104 2.93399 2.95038 2.95515 2.97783 2.98917 3.01331 3.02871 3.03207 3.06782 3.07084 3.08852 3.10607 3.11305 3.12013 3.14035 3.14914 3.19632 3.20163 3.20778 3.23506 3.28441 3.32598 3.32963 3.35610 3.36476 3.36635 3.37791 3.38317 3.40754 3.43320 3.44572 3.52067 3.52394 3.54132 3.55603 3.61469 3.62359 3.63752 3.65411 3.68524 3.70635 3.78286 3.79850 3.80385 3.84314 3.87741 3.87855 3.88963 3.90827 3.91208 3.91649 4.01822 4.02606 4.04988 4.10159 4.12147 4.13852 4.15188 4.16690 4.18100 4.20625 4.34139 4.80206 4.80441 4.84606 4.85853 4.97392 5.03769 5.04079 5.05853 5.06326 5.12705 5.23602 5.27977 5.40922 5.47402 5.71365 5.77901 5.86831 5.92308 23.60726 23.62785 23.83794 23.85681 23.91049 23.92619 23.94301 23.95073 23.95224 23.99149 24.07031 24.07436 24.09641 24.09949 24.18810 24.18870 35.62773 35.64034 49.90409 49.94332 50.01304 50.02216 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 O O O O N N 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 -0.044830 -0.333502 -0.171428 -0.416532 -0.311104 -0.431519 0.248841 0.671575 0.234695 0.125426 -0.031144 -0.689481 -0.858123 0.282398 -0.147316 -0.528701 -0.805870 0.355534 -0.264606 -0.040042 0.282679 -0.159962 0.163647 0.150089 0.149022 0.177147 0.158849 0.358856 0.154563 0.161793 0.153339 0.178045 0.163689 0.167052 0.367173 0.177697 0.175836 0.176211 -0.00000 -2.6977 -0.9111 -1.0449 3.0331 -84.0457 -119.6376 -123.7793 4.1381 -11.3967 0.0554 25.1085 -10.4834 -14.6251 4.1381 -11.3967 0.0554 -183.7051 -14.4609 -15.3388 -82.1464 71.6269 37.2391 22.9844 16.4924 13.5993 0.6193 -10677.3707 -1728.9570 -827.2149 -221.1860 -96.6072 -203.8497 -0.0681 -48.9577 -8.6988 -2110.7151 -2109.7346 -479.8046 -51.0481 -66.7010 -5.5321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction phenmedipham CONF42 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1332491 RMSD=3.977e-09 Dipole=1.0470525,-0.509483,0.260985 Quadrupole=19.4286854,-8.3603594,-11.068326,0.6809688,-7.6125715,1.2796448 PG=C01 [X(C16H16N2O4)] 0 -0.179705577 -1.1506280544 0.6818108959 0 -1.1274303053 -0.1877503337 -1.1575668093 0 5.8236329215 1.667146879 0.541320421 0 3.7347934271 1.6090699138 1.4273784852 0 -2.2844681057 -0.4692423036 0.8211491784 0 4.4273399697 0.1055179142 -0.1827191401 0 -3.5593611249 0.0770447886 0.5550686106 0 -5.2167812535 1.1386248601 -0.8691232661 0 -3.930362375 0.6165444611 -0.6796643084 0 3.2998419746 -0.7132427529 -0.3721079121 0 1.021127895 -1.3596677097 -0.0104701757 0 -4.4831234154 0.0566309956 1.6112947089 0 -6.1293734646 1.1121840254 0.1881942618 0 2.0674110639 -0.4868142045 0.2523754174 0 -5.7580033958 0.5725114662 1.4210631479 0 -5.5853396346 1.7328583435 -2.206008634 0 3.4404364326 -1.8034693267 -1.2449405595 0 1.1371442678 -2.4441473044 -0.8666760628 0 2.3682953788 -2.6538517812 -1.4869255628 0 -1.212067702 -0.5573000245 -0.0041581955 0 4.5752172994 1.1637389807 0.6652603208 0 6.1360880902 2.7980587696 1.3846368383 0 -3.2241676749 0.6334172943 -1.4965388351 0 -4.1965624012 -0.3634720021 2.5699902238 0 -7.128500267 1.5113078525 0.0496074379 0 1.9152896684 0.3426438678 0.9246579899 0 -6.4682845882 0.552350847 2.2405342942 0 -2.1423264002 -0.8332816687 1.7550379155 0 4.3945293793 -1.9791549109 -1.7304687843 0 0.2899747337 -3.0957393467 -1.0402359001 0 -6.6549222904 1.9451226692 -2.2677914339 0 -5.0462243023 2.6712806872 -2.3755303453 0 -5.3217568541 1.057396085 -3.0252858408 0 2.4943250927 -3.490924722 -2.1639222836 0 5.2478696807 -0.1317974922 -0.726065619 0 7.1655657104 3.0563548644 1.1442478571 0 6.0504202951 2.5242437712 2.4374755517 0 5.4733729844 3.6356159018 1.1610018896 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1797,-1.1506,.6818;-1.1274,-.1878,-1.1576;5.8236,1.6671,.5413;3.7348,1.6091,1.4274;-2.2845,-.4692,.8211;4.4273,.1055,-.1827;-3.5594,.077,.5551;-5.2168,1.1386,-.8691;-3.9304,.6165,-.6797;3.2998,-.7132,-.3721;1.0211,-1.3597,-.0105;-4.4831,.0566,1.6113;-6.1294,1.1122,.1882;2.0674,-.4868,.2524;-5.758,.5725,1.4211;-5.5853,1.7329,-2.206;3.4404,-1.8035,-1.2449;1.1371,-2.4441,-.8667;2.3683,-2.6539,-1.4869;-1.2121,-.5573,-.0042;4.5752,1.1637,.6653;6.1361,2.7981,1.3846;-3.2242,.6334,-1.4965;-4.1966,-.3635,2.57;-7.1285,1.5113,.0496;1.9153,.3426,.9247;-6.4683,.5524,2.2405;-2.1423,-.8333,1.755;4.3945,-1.9792,-1.7305;.29,-3.0957,-1.0402;-6.6549,1.9451,-2.2678;-5.0462,2.6713,-2.3755;-5.3218,1.0574,-3.0253;2.4943,-3.4909,-2.1639;5.2479,-.1318,-.7261;7.1656,3.0564,1.1442;6.0504,2.5242,2.4375;5.4734,3.6356,1.161; 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 phenmedipham CONF42 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 602 A 580 A 580 920 602 79 79 1635.9508789134 38 38 38 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 -0.0319473264 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.282241 0.000000 6.633224 7.392168 0.000000 4.847175 5.792385 2.269741 0.000000 2.216693 2.309392 8.389503 6.396750 0.000000 4.852853 5.647283 2.216428 2.309265 6.810761 0.000000 3.597960 2.986222 9.516785 7.504180 1.412296 8.020757 0.000000 5.746147 4.308743 11.142685 9.253428 3.747095 9.723556 2.429468 0.000000 4.363936 2.954947 9.886101 8.011202 2.477971 8.388045 1.397593 1.401191 0.000000 3.661871 4.527011 3.587496 2.969928 5.715586 1.406232 6.966554 8.729794 7.357906 0.000000 1.401767 2.702873 5.703519 4.271392 3.522984 3.711970 4.833721 6.774235 5.373127 2.396077 0.000000 4.565175 4.357407 10.486555 8.365288 2.394777 9.089402 1.403341 2.803826 2.422301 8.068528 5.910398 0.000000 6.384554 5.340444 11.971092 9.954108 4.205335 10.611086 2.794830 1.396941 2.415468 9.620615 7.568302 2.418584 0.000000 2.382141 3.504909 4.339613 2.924641 4.388925 2.471726 5.663049 7.547136 6.169229 1.400048 1.387685 6.712041 8.351538 0.000000 5.884990 5.354394 11.666468 9.549224 3.675676 10.321406 2.414428 2.420405 2.784828 9.322724 7.192998 1.388395 1.396112 7.982801 0.000000 6.773099 4.965977 11.735280 10.004084 4.990860 10.343872 3.803926 1.508712 2.512933 9.396438 7.617711 4.312357 2.532472 8.338776 3.812069 0.000000 4.152590 4.845987 4.573350 4.344348 6.230844 2.397191 7.468168 9.151206 7.778475 1.403637 2.752078 8.625593 10.106244 2.420895 9.867328 9.741350 0.000000 2.409377 3.210022 6.391273 5.332826 4.296095 4.218291 5.516786 7.294425 5.923042 2.813874 1.386595 6.631866 8.158586 2.439021 7.866196 8.027015 2.420477 0.000000 3.668161 4.290715 5.892722 5.341628 5.634531 3.681676 6.838468 8.502820 7.142846 2.424162 2.381112 7.992973 9.444545 2.794951 9.214258 9.111565 1.389674 1.394424 0.000000 1.374177 1.214118 7.399108 5.586939 1.356071 5.681033 2.494978 4.434192 3.036996 4.529573 2.372972 3.699514 5.196544 3.290252 4.896250 5.405412 4.973758 3.134155 4.406033 0.000000 5.288276 6.137541 1.351785 1.218793 7.053100 1.364100 8.207583 9.911519 8.628623 2.495150 4.410867 9.174650 10.715340 3.030494 10.377680 10.573788 3.706875 5.213830 4.906772 6.074765 0.000000 7.481667 8.254487 1.444913 2.679876 9.049781 3.553337 10.104149 11.692767 10.504940 4.843520 6.737643 10.969706 12.438456 5.350377 12.100570 12.305253 5.946030 7.585418 7.222566 8.196498 2.371671 0.000000 4.146899 2.277175 9.331890 7.611066 2.733235 7.781412 2.151975 2.149278 1.079944 6.755778 4.919687 3.402393 3.392310 5.684578 3.864768 2.699491 7.100610 5.374865 6.487054 2.773726 8.110797 10.030017 0.000000 4.507768 4.831680 10.423206 8.252447 2.593403 9.064715 2.158701 3.889041 3.404636 8.060667 5.905546 1.085219 3.403861 6.680113 2.152718 5.397543 8.657427 6.677448 8.049954 3.946013 9.105190 10.870327 4.298372 0.000000 7.468021 6.352709 12.962400 10.950752 5.289849 11.643353 3.879608 2.153515 3.400077 10.671307 8.640749 3.398966 1.084786 9.412672 2.154180 2.741940 11.151952 9.209022 10.483254 6.267871 11.725052 13.393556 4.290113 4.296905 0.000000 2.584152 3.724933 4.144442 2.273138 4.278766 2.755523 5.493536 7.397139 6.067991 2.171056 2.138190 6.441503 8.114874 1.078474 7.692768 8.245800 3.411603 3.403027 3.872975 3.384223 2.795836 4.904669 5.688652 6.368709 9.160875 0.000000 6.698954 6.373348 12.458785 10.289834 4.534603 11.170786 3.395371 3.402932 3.869461 10.190384 8.050723 2.140688 2.154153 8.825573 1.084638 4.684542 10.764812 8.745073 10.112311 5.822180 11.172028 12.831445 4.949402 2.471436 2.481057 8.488806 0.000000 2.259293 3.151189 8.436928 6.372831 1.012362 6.913520 2.067996 4.497434 3.350648 5.844344 3.660812 2.508373 4.704931 4.483294 3.893702 5.842029 6.411581 4.497021 5.845555 2.009059 7.092327 9.047429 3.727511 2.259370 5.767801 4.305413 4.568326 0.000000 5.237287 5.833471 4.527569 4.825206 7.307503 2.596626 8.527368 10.140994 8.783261 2.155462 3.836925 9.701780 11.135088 3.402092 10.932387 10.658469 1.084849 3.401899 2.149454 6.036203 3.956002 5.963110 8.057593 9.742240 12.170958 4.311273 11.839684 7.496150 0.000000 2.639982 3.237160 7.470460 6.331755 4.122014 5.301054 5.237265 6.948632 5.632256 3.896407 2.146846 6.304801 7.773268 3.411248 7.489466 7.693744 3.411345 1.082770 2.171224 3.126222 6.278151 8.648347 5.144319 6.374012 8.800364 4.280763 8.351412 4.341470 4.309356 0.000000 7.759656 6.027845 12.793855 11.032380 5.871250 11.425770 4.587020 2.162166 3.422060 10.476538 8.656725 4.830157 2.646102 9.399184 4.036852 1.092191 10.817321 9.052354 10.157695 6.403969 11.633116 13.329579 3.753063 5.897226 2.404747 9.284837 4.722250 6.653286 11.737932 8.668839 0.000000 6.901980 5.001444 11.299119 9.627911 5.263928 10.056837 4.186793 2.155780 2.888434 9.226349 7.658643 4.800859 3.190091 8.214820 4.396087 1.095454 9.660488 8.165678 9.171791 5.545079 10.202511 11.798264 2.871481 5.864284 3.400398 8.048383 5.274483 6.146233 10.543742 7.969727 1.768282 0.000000 6.712572 4.757220 11.718028 10.107011 5.133304 10.199566 4.109266 2.160244 2.762656 9.192741 7.427213 4.816920 3.313865 8.229669 4.493934 1.094048 9.387769 7.657533 8.676221 5.350140 10.563216 12.399981 2.629963 5.881500 3.595181 8.275734 5.412805 6.044414 10.261745 7.258133 1.771775 1.761455 0.000000 4.552541 5.004081 6.708825 6.359729 6.393597 4.538294 7.534616 9.086825 7.768586 3.402201 3.368965 8.690351 10.054314 3.878844 9.872414 9.621365 2.141766 2.149542 1.083928 5.196930 5.830976 8.087399 7.082144 8.772620 11.068912 4.956900 10.773843 6.627205 2.466598 2.505594 10.642844 9.740505 9.084069 0.000000 5.699009 6.390131 2.274637 3.155525 7.697003 1.012330 8.902372 10.542455 9.208806 2.063535 4.459270 10.009545 11.481508 3.346446 11.235455 11.091690 2.516055 4.718559 3.902770 6.514061 2.016597 3.718609 8.541346 10.005746 12.509037 3.749143 12.105249 7.827065 2.269305 5.784840 12.180598 10.795664 10.881985 4.575279 0.000000 8.477356 9.197628 2.023414 3.734300 10.091450 4.238651 11.146635 12.690700 11.506474 5.608299 7.654329 12.037792 13.470310 6.272214 13.163007 13.249960 6.572876 8.404832 7.908434 9.195764 3.243660 1.088268 10.990493 11.950980 14.418937 5.914207 13.905170 10.106394 6.426430 9.481244 14.278751 12.714753 13.315933 8.696629 4.164126 0.000000 7.443219 8.473534 2.093192 2.687000 9.002435 3.917913 10.093569 11.823847 10.628824 5.093207 6.809625 10.850218 12.465976 5.450275 12.011712 12.553053 6.253104 7.729334 7.468041 8.258403 2.677302 1.091230 10.250350 10.646930 13.431750 4.913990 12.674586 8.880304 6.355654 8.767065 13.560997 12.096370 12.701174 8.366656 4.207925 1.788611 0.000000 7.422604 7.972734 2.093217 2.683375 8.783476 3.919357 9.727326 11.164039 10.046546 5.097768 6.793209 10.589793 11.913765 5.424077 11.644486 11.715476 6.285303 7.738080 7.497362 7.977046 2.676307 1.091195 9.577209 10.558674 12.827903 4.853811 12.380432 8.850017 6.407040 8.776344 12.716522 11.139970 11.862000 8.409366 4.219630 1.788670 1.788160 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1591,-.8397,-1.147;1.1958,-.7634,.8848;-5.8115,1.5541,.4718;-3.7653,1.9163,-.4412;2.2603,-.1379,-1.0669;-4.3951,-.1482,.3797;3.5497,.2545,-.6451;5.2773,.6102,1.0256;3.98,.2061,.6838;-3.266,-.9524,.1432;-1.0107,-1.3459,-.5636;4.4247,.7093,-1.6436;6.141,1.0599,.024;-2.0615,-.4598,-.373;5.7105,1.1074,-1.3032;5.7101,.5664,2.4703;-3.3748,-2.316,.4579;-1.0956,-2.6967,-.2625;-2.2989,-3.1724,.2573;1.2256,-.5915,-.3167;-4.5736,1.1719,.0861;-6.1537,2.9354,.2212;3.3115,-.1446,1.4561;4.0921,.7459,-2.6759;7.1482,1.3719,.2791;-1.934,.5818,-.6218;6.3829,1.4563,-2.0795;2.0735,-.0598,-2.0588;-4.3072,-2.6986,.8592;-.2461,-3.3474,-.428;6.7829,.7447,2.5717;5.1859,1.3295,3.0558;5.479,-.4023,2.9232;-2.4002,-4.2226,.5058;-5.1919,-.6097,.8003;-7.1694,3.0492,.595;-6.1176,3.1496,-.8482;-5.4756,3.6002,.7588; 0.5396440 0.0995553 0.0921969 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= 580 RedAO= T EigKep= 1.75D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 9.86D-07 NBFU= 578 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= 568 568 568 568 568 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13324910802 -1030.13324910793 0.000000000082 -1030.13324911 2 1.025909601990e+03 -5.677002415002e+03 1.985034656073e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414841370 LenY= 1414478364 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 4.8796 254.09 0.0814 0.000 77 81 0.17633 77 82 -0.12186 77 83 -0.22329 78 80 0.13874 78 81 -0.13188 78 82 -0.11064 79 81 -0.26272 79 82 0.40953 79 83 -0.30525 -1029.95392856 2 Singlet-A 4.9014 252.95 0.0419 0.000 76 80 0.23806 76 81 0.14910 78 80 -0.34784 78 81 0.39764 78 82 0.22460 79 82 0.15194 79 83 -0.15377 3 Singlet-A 5.1246 241.94 0.2707 0.000 77 81 0.10825 79 80 -0.15616 79 81 0.61509 79 82 0.17612 79 83 -0.17702 4 Singlet-A 5.1507 240.71 0.0108 0.000 78 80 -0.12208 79 80 0.67180 79 81 0.17015 5 Singlet-A 5.2136 237.81 0.5132 0.000 76 80 0.13524 78 80 0.52043 78 81 0.37944 79 82 0.12902 79 83 0.12321 6 Singlet-A 5.2899 234.38 0.2511 0.000 77 82 0.14543 78 80 -0.13232 78 81 -0.13350 79 82 0.44900 79 83 0.46478 7 Singlet-A 5.3711 230.83 0.0069 0.000 78 80 0.13061 78 81 -0.32353 78 82 0.55256 78 83 0.23841 8 Singlet-A 5.5761 222.35 0.0011 0.000 78 82 -0.28037 78 83 0.64666 9 Singlet-A 5.6312 220.17 0.0003 0.000 79 84 0.53435 79 85 0.44936 10 Singlet-A 5.6986 217.57 0.0006 0.000 78 84 0.64883 78 85 -0.24526 PT21211.600S Sat Sep 7 12:26:29 2024 -19.18148 -19.17449 -19.11772 -19.11524 -14.36425 -14.36386 -10.34189 -10.33761 -10.24528 -10.23754 -10.22942 -10.22054 -10.18572 -10.18525 -10.18159 -10.18077 -10.17847 -10.17681 -10.17525 -10.16960 -10.16764 -10.15959 -1.12951 -1.12336 -1.04089 -1.03147 -0.96315 -0.96120 -0.86660 -0.85656 -0.78277 -0.77113 -0.76608 -0.74682 -0.72022 -0.69191 -0.67083 -0.64652 -0.62575 -0.60382 -0.59145 -0.58511 -0.56740 -0.55140 -0.52331 -0.51902 -0.50892 -0.49804 -0.49708 -0.49147 -0.47480 -0.46959 -0.45988 -0.45301 -0.44496 -0.43770 -0.43407 -0.43091 -0.42606 -0.41788 -0.41111 -0.38841 -0.38678 -0.38287 -0.38017 -0.37326 -0.36978 -0.35954 -0.34680 -0.33219 -0.32328 -0.31959 -0.31801 -0.30307 -0.30073 -0.26418 -0.25264 -0.23509 -0.23080 -0.02543 -0.02420 -0.01939 -0.01606 0.00233 0.00887 0.01938 0.02212 0.02598 0.03028 0.03770 0.03834 0.04038 0.04105 0.04249 0.04944 0.05094 0.05121 0.05388 0.06116 0.06339 0.06644 0.07136 0.07839 0.08107 0.08468 0.08620 0.08942 0.09580 0.10281 0.10499 0.11089 0.11471 0.11957 0.12074 0.12390 0.12656 0.13159 0.13428 0.13503 0.13814 0.14029 0.14164 0.14724 0.15069 0.15374 0.15531 0.15779 0.15948 0.16440 0.16887 0.17359 0.17697 0.17922 0.18080 0.18747 0.18898 0.19324 0.19421 0.19479 0.20036 0.20219 0.20543 0.20686 0.20986 0.21375 0.21610 0.21847 0.21969 0.22169 0.22253 0.22501 0.22981 0.23513 0.24034 0.24119 0.24163 0.24543 0.25031 0.25223 0.25395 0.25597 0.25873 0.26075 0.26719 0.26895 0.27148 0.27366 0.27811 0.28083 0.28418 0.28491 0.28855 0.29225 0.29701 0.29977 0.30227 0.30808 0.31219 0.31638 0.31739 0.32254 0.32377 0.32558 0.33371 0.33619 0.34240 0.34686 0.34943 0.35222 0.35941 0.37230 0.37579 0.38035 0.38360 0.38738 0.39382 0.39514 0.40566 0.42149 0.42916 0.43612 0.43895 0.44990 0.45494 0.45573 0.46819 0.47478 0.47859 0.49648 0.49972 0.50199 0.51027 0.52032 0.52678 0.53195 0.53900 0.54520 0.54825 0.55661 0.55922 0.56153 0.56844 0.57923 0.58110 0.58499 0.59022 0.59379 0.59792 0.60101 0.61195 0.61647 0.61883 0.62662 0.62733 0.63271 0.63359 0.63608 0.64651 0.64959 0.65898 0.66244 0.67787 0.68348 0.69211 0.69889 0.70012 0.70339 0.70569 0.70774 0.71353 0.71528 0.72065 0.72579 0.72938 0.73649 0.73874 0.74276 0.75083 0.75522 0.76747 0.78615 0.79191 0.80380 0.82404 0.83806 0.84131 0.84602 0.85112 0.85532 0.86467 0.87727 0.87963 0.88956 0.89673 0.89892 0.90400 0.90687 0.90897 0.92172 0.92903 0.94270 0.95277 0.96866 0.96929 0.97542 0.98852 0.99910 1.00648 1.00724 1.00845 1.01474 1.01882 1.02602 1.03642 1.05227 1.05472 1.06307 1.07439 1.08047 1.09319 1.10027 1.10743 1.10807 1.11508 1.12151 1.12355 1.13782 1.14698 1.15160 1.16404 1.17938 1.19082 1.19953 1.20779 1.21422 1.22853 1.23292 1.24841 1.25993 1.28327 1.29049 1.32343 1.34258 1.34978 1.36473 1.36864 1.37907 1.39780 1.41347 1.42408 1.43288 1.44123 1.44423 1.47549 1.47616 1.49477 1.49962 1.50919 1.51682 1.52710 1.54042 1.54092 1.54573 1.54929 1.55760 1.55979 1.56508 1.57065 1.57287 1.58088 1.58832 1.59898 1.60577 1.61297 1.62203 1.64854 1.65650 1.66189 1.66926 1.67742 1.68314 1.69527 1.70166 1.70512 1.71245 1.72945 1.74847 1.75903 1.76146 1.76315 1.76880 1.77951 1.78837 1.79801 1.81495 1.82690 1.83578 1.85802 1.86222 1.86562 1.87655 1.90042 1.90141 1.91087 1.91225 1.91857 1.92081 1.92780 1.93191 1.95407 1.96123 1.97183 1.97275 1.98889 2.00057 2.00796 2.01717 2.02633 2.03017 2.04463 2.04620 2.06427 2.07560 2.08155 2.10255 2.11515 2.14310 2.16079 2.16829 2.17660 2.19005 2.19812 2.22067 2.23700 2.24619 2.25281 2.25861 2.27040 2.34136 2.35714 2.36275 2.39318 2.40758 2.41429 2.41689 2.41946 2.42985 2.44598 2.45364 2.45999 2.48465 2.48643 2.49980 2.50535 2.51916 2.52243 2.53558 2.56677 2.58687 2.60726 2.63318 2.63969 2.66144 2.67139 2.67549 2.67775 2.68357 2.68994 2.69723 2.71079 2.71620 2.72060 2.72905 2.74092 2.74671 2.75803 2.77269 2.77530 2.77722 2.78806 2.80327 2.81195 2.82105 2.82650 2.82937 2.84147 2.84501 2.84999 2.85864 2.86887 2.87475 2.88710 2.89228 2.90305 2.90773 2.91104 2.93399 2.95038 2.95515 2.97783 2.98917 3.01331 3.02871 3.03207 3.06782 3.07084 3.08852 3.10607 3.11305 3.12013 3.14035 3.14914 3.19632 3.20163 3.20778 3.23506 3.28441 3.32598 3.32963 3.35610 3.36476 3.36635 3.37791 3.38317 3.40754 3.43320 3.44572 3.52067 3.52394 3.54132 3.55603 3.61469 3.62359 3.63752 3.65411 3.68524 3.70635 3.78286 3.79850 3.80385 3.84314 3.87741 3.87855 3.88963 3.90827 3.91208 3.91649 4.01822 4.02606 4.04988 4.10159 4.12147 4.13852 4.15188 4.16690 4.18100 4.20625 4.34139 4.80206 4.80441 4.84606 4.85853 4.97392 5.03769 5.04079 5.05853 5.06326 5.12705 5.23602 5.27977 5.40922 5.47402 5.71365 5.77901 5.86831 5.92308 23.60726 23.62785 23.83794 23.85681 23.91049 23.92619 23.94301 23.95073 23.95224 23.99149 24.07031 24.07436 24.09641 24.09949 24.18810 24.18870 35.62773 35.64034 49.90409 49.94332 50.01304 50.02216 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 O O O O N N 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 -0.044830 -0.333502 -0.171428 -0.416532 -0.311104 -0.431519 0.248841 0.671575 0.234695 0.125426 -0.031144 -0.689481 -0.858123 0.282398 -0.147316 -0.528701 -0.805870 0.355534 -0.264606 -0.040042 0.282679 -0.159962 0.163647 0.150089 0.149022 0.177147 0.158849 0.358856 0.154563 0.161793 0.153339 0.178045 0.163689 0.167052 0.367173 0.177697 0.175836 0.176211 -0.00000 -2.6977 -0.9111 -1.0449 3.0331 -84.0457 -119.6376 -123.7793 4.1381 -11.3967 0.0554 25.1085 -10.4834 -14.6251 4.1381 -11.3967 0.0554 -183.7051 -14.4609 -15.3388 -82.1464 71.6269 37.2391 22.9844 16.4924 13.5993 0.6193 -10677.3707 -1728.9570 -827.2149 -221.1860 -96.6072 -203.8497 -0.0681 -48.9577 -8.6988 -2110.7151 -2109.7346 -479.8046 -51.0481 -66.7010 -5.5321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum phenmedipham CONF42 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1332491 RMSD=3.977e-09 PG=C01 [X(C16H16N2O4)] 0 -0.179705577 -1.1506280544 0.6818108959 0 -1.1274303053 -0.1877503337 -1.1575668093 0 5.8236329215 1.667146879 0.541320421 0 3.7347934271 1.6090699138 1.4273784852 0 -2.2844681057 -0.4692423036 0.8211491784 0 4.4273399697 0.1055179142 -0.1827191401 0 -3.5593611249 0.0770447886 0.5550686106 0 -5.2167812535 1.1386248601 -0.8691232661 0 -3.930362375 0.6165444611 -0.6796643084 0 3.2998419746 -0.7132427529 -0.3721079121 0 1.021127895 -1.3596677097 -0.0104701757 0 -4.4831234154 0.0566309956 1.6112947089 0 -6.1293734646 1.1121840254 0.1881942618 0 2.0674110639 -0.4868142045 0.2523754174 0 -5.7580033958 0.5725114662 1.4210631479 0 -5.5853396346 1.7328583435 -2.206008634 0 3.4404364326 -1.8034693267 -1.2449405595 0 1.1371442678 -2.4441473044 -0.8666760628 0 2.3682953788 -2.6538517812 -1.4869255628 0 -1.212067702 -0.5573000245 -0.0041581955 0 4.5752172994 1.1637389807 0.6652603208 0 6.1360880902 2.7980587696 1.3846368383 0 -3.2241676749 0.6334172943 -1.4965388351 0 -4.1965624012 -0.3634720021 2.5699902238 0 -7.128500267 1.5113078525 0.0496074379 0 1.9152896684 0.3426438678 0.9246579899 0 -6.4682845882 0.552350847 2.2405342942 0 -2.1423264002 -0.8332816687 1.7550379155 0 4.3945293793 -1.9791549109 -1.7304687843 0 0.2899747337 -3.0957393467 -1.0402359001 0 -6.6549222904 1.9451226692 -2.2677914339 0 -5.0462243023 2.6712806872 -2.3755303453 0 -5.3217568541 1.057396085 -3.0252858408 0 2.4943250927 -3.490924722 -2.1639222836 0 5.2478696807 -0.1317974922 -0.726065619 0 7.1655657104 3.0563548644 1.1442478571 0 6.0504202951 2.5242437712 2.4374755517 0 5.4733729844 3.6356159018 1.1610018896 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1797,-1.1506,.6818;-1.1274,-.1878,-1.1576;5.8236,1.6671,.5413;3.7348,1.6091,1.4274;-2.2845,-.4692,.8211;4.4273,.1055,-.1827;-3.5594,.077,.5551;-5.2168,1.1386,-.8691;-3.9304,.6165,-.6797;3.2998,-.7132,-.3721;1.0211,-1.3597,-.0105;-4.4831,.0566,1.6113;-6.1294,1.1122,.1882;2.0674,-.4868,.2524;-5.758,.5725,1.4211;-5.5853,1.7329,-2.206;3.4404,-1.8035,-1.2449;1.1371,-2.4441,-.8667;2.3683,-2.6539,-1.4869;-1.2121,-.5573,-.0042;4.5752,1.1637,.6653;6.1361,2.7981,1.3846;-3.2242,.6334,-1.4965;-4.1966,-.3635,2.57;-7.1285,1.5113,.0496;1.9153,.3426,.9247;-6.4683,.5524,2.2405;-2.1423,-.8333,1.755;4.3945,-1.9792,-1.7305;.29,-3.0957,-1.0402;-6.6549,1.9451,-2.2678;-5.0462,2.6713,-2.3755;-5.3218,1.0574,-3.0253;2.4943,-3.4909,-2.1639;5.2479,-.1318,-.7261;7.1656,3.0564,1.1442;6.0504,2.5242,2.4375;5.4734,3.6356,1.161; 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 phenmedipham CONF42 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1134 A 1002 A 1002 1452 1134 79 79 1635.9508789134 38 38 38 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 -0.0319473264 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.282241 0.000000 6.633224 7.392168 0.000000 4.847175 5.792385 2.269741 0.000000 2.216693 2.309392 8.389503 6.396750 0.000000 4.852853 5.647283 2.216428 2.309265 6.810761 0.000000 3.597960 2.986222 9.516785 7.504180 1.412296 8.020757 0.000000 5.746147 4.308743 11.142685 9.253428 3.747095 9.723556 2.429468 0.000000 4.363936 2.954947 9.886101 8.011202 2.477971 8.388045 1.397593 1.401191 0.000000 3.661871 4.527011 3.587496 2.969928 5.715586 1.406232 6.966554 8.729794 7.357906 0.000000 1.401767 2.702873 5.703519 4.271392 3.522984 3.711970 4.833721 6.774235 5.373127 2.396077 0.000000 4.565175 4.357407 10.486555 8.365288 2.394777 9.089402 1.403341 2.803826 2.422301 8.068528 5.910398 0.000000 6.384554 5.340444 11.971092 9.954108 4.205335 10.611086 2.794830 1.396941 2.415468 9.620615 7.568302 2.418584 0.000000 2.382141 3.504909 4.339613 2.924641 4.388925 2.471726 5.663049 7.547136 6.169229 1.400048 1.387685 6.712041 8.351538 0.000000 5.884990 5.354394 11.666468 9.549224 3.675676 10.321406 2.414428 2.420405 2.784828 9.322724 7.192998 1.388395 1.396112 7.982801 0.000000 6.773099 4.965977 11.735280 10.004084 4.990860 10.343872 3.803926 1.508712 2.512933 9.396438 7.617711 4.312357 2.532472 8.338776 3.812069 0.000000 4.152590 4.845987 4.573350 4.344348 6.230844 2.397191 7.468168 9.151206 7.778475 1.403637 2.752078 8.625593 10.106244 2.420895 9.867328 9.741350 0.000000 2.409377 3.210022 6.391273 5.332826 4.296095 4.218291 5.516786 7.294425 5.923042 2.813874 1.386595 6.631866 8.158586 2.439021 7.866196 8.027015 2.420477 0.000000 3.668161 4.290715 5.892722 5.341628 5.634531 3.681676 6.838468 8.502820 7.142846 2.424162 2.381112 7.992973 9.444545 2.794951 9.214258 9.111565 1.389674 1.394424 0.000000 1.374177 1.214118 7.399108 5.586939 1.356071 5.681033 2.494978 4.434192 3.036996 4.529573 2.372972 3.699514 5.196544 3.290252 4.896250 5.405412 4.973758 3.134155 4.406033 0.000000 5.288276 6.137541 1.351785 1.218793 7.053100 1.364100 8.207583 9.911519 8.628623 2.495150 4.410867 9.174650 10.715340 3.030494 10.377680 10.573788 3.706875 5.213830 4.906772 6.074765 0.000000 7.481667 8.254487 1.444913 2.679876 9.049781 3.553337 10.104149 11.692767 10.504940 4.843520 6.737643 10.969706 12.438456 5.350377 12.100570 12.305253 5.946030 7.585418 7.222566 8.196498 2.371671 0.000000 4.146899 2.277175 9.331890 7.611066 2.733235 7.781412 2.151975 2.149278 1.079944 6.755778 4.919687 3.402393 3.392310 5.684578 3.864768 2.699491 7.100610 5.374865 6.487054 2.773726 8.110797 10.030017 0.000000 4.507768 4.831680 10.423206 8.252447 2.593403 9.064715 2.158701 3.889041 3.404636 8.060667 5.905546 1.085219 3.403861 6.680113 2.152718 5.397543 8.657427 6.677448 8.049954 3.946013 9.105190 10.870327 4.298372 0.000000 7.468021 6.352709 12.962400 10.950752 5.289849 11.643353 3.879608 2.153515 3.400077 10.671307 8.640749 3.398966 1.084786 9.412672 2.154180 2.741940 11.151952 9.209022 10.483254 6.267871 11.725052 13.393556 4.290113 4.296905 0.000000 2.584152 3.724933 4.144442 2.273138 4.278766 2.755523 5.493536 7.397139 6.067991 2.171056 2.138190 6.441503 8.114874 1.078474 7.692768 8.245800 3.411603 3.403027 3.872975 3.384223 2.795836 4.904669 5.688652 6.368709 9.160875 0.000000 6.698954 6.373348 12.458785 10.289834 4.534603 11.170786 3.395371 3.402932 3.869461 10.190384 8.050723 2.140688 2.154153 8.825573 1.084638 4.684542 10.764812 8.745073 10.112311 5.822180 11.172028 12.831445 4.949402 2.471436 2.481057 8.488806 0.000000 2.259293 3.151189 8.436928 6.372831 1.012362 6.913520 2.067996 4.497434 3.350648 5.844344 3.660812 2.508373 4.704931 4.483294 3.893702 5.842029 6.411581 4.497021 5.845555 2.009059 7.092327 9.047429 3.727511 2.259370 5.767801 4.305413 4.568326 0.000000 5.237287 5.833471 4.527569 4.825206 7.307503 2.596626 8.527368 10.140994 8.783261 2.155462 3.836925 9.701780 11.135088 3.402092 10.932387 10.658469 1.084849 3.401899 2.149454 6.036203 3.956002 5.963110 8.057593 9.742240 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8.404832 7.908434 9.195764 3.243660 1.088268 10.990493 11.950980 14.418937 5.914207 13.905170 10.106394 6.426430 9.481244 14.278751 12.714753 13.315933 8.696629 4.164126 0.000000 7.443219 8.473534 2.093192 2.687000 9.002435 3.917913 10.093569 11.823847 10.628824 5.093207 6.809625 10.850218 12.465976 5.450275 12.011712 12.553053 6.253104 7.729334 7.468041 8.258403 2.677302 1.091230 10.250350 10.646930 13.431750 4.913990 12.674586 8.880304 6.355654 8.767065 13.560997 12.096370 12.701174 8.366656 4.207925 1.788611 0.000000 7.422604 7.972734 2.093217 2.683375 8.783476 3.919357 9.727326 11.164039 10.046546 5.097768 6.793209 10.589793 11.913765 5.424077 11.644486 11.715476 6.285303 7.738080 7.497362 7.977046 2.676307 1.091195 9.577209 10.558674 12.827903 4.853811 12.380432 8.850017 6.407040 8.776344 12.716522 11.139970 11.862000 8.409366 4.219630 1.788670 1.788160 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1591,-.8397,-1.147;1.1958,-.7634,.8848;-5.8115,1.5541,.4718;-3.7653,1.9163,-.4412;2.2603,-.1379,-1.0669;-4.3951,-.1482,.3797;3.5497,.2545,-.6451;5.2773,.6102,1.0256;3.98,.2061,.6838;-3.266,-.9524,.1432;-1.0107,-1.3459,-.5636;4.4247,.7093,-1.6436;6.141,1.0599,.024;-2.0615,-.4598,-.373;5.7105,1.1074,-1.3032;5.7101,.5664,2.4703;-3.3748,-2.316,.4579;-1.0956,-2.6967,-.2625;-2.2989,-3.1724,.2573;1.2256,-.5915,-.3167;-4.5736,1.1719,.0861;-6.1537,2.9354,.2212;3.3115,-.1446,1.4561;4.0921,.7459,-2.6759;7.1482,1.3719,.2791;-1.934,.5818,-.6218;6.3829,1.4563,-2.0795;2.0735,-.0598,-2.0588;-4.3072,-2.6986,.8592;-.2461,-3.3474,-.428;6.7829,.7447,2.5717;5.1859,1.3295,3.0558;5.479,-.4023,2.9232;-2.4002,-4.2226,.5058;-5.1919,-.6097,.8003;-7.1694,3.0492,.595;-6.1176,3.1496,-.8482;-5.4756,3.6002,.7588; 0.5396440 0.0995553 0.0921969 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= 1002 RedAO= T EigKep= 1.11D-06 NBF= 1002 NBsUse= 1000 1.00D-06 EigRej= 6.54D-07 NBFU= 1000 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= 1046 1046 1046 1046 1046 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13829949804 -1030.20597614495 -0.067676646910 -1030.20602285133 -0.000046706379 -1030.20630065095 -0.000277799626 -1030.20631858660 -0.000017935651 -1030.20632314061 -0.000004554004 -1030.20632342045 -0.000000279843 -1030.20632343907 -0.000000018620 -1030.20632344075 -0.000000001678 -1030.20632344097 -0.000000000221 -1030.20632344102 -0.000000000051 -1030.20632344 11 1.025570446684e+03 -5.677065735136e+03 1.985364057179e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412986314 LenY= 1411699224 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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6.40095 6.42709 6.59522 6.64886 6.69016 6.73012 6.80748 6.99328 7.00326 7.08693 7.08943 7.12989 7.13452 7.13711 7.14170 7.15441 7.16875 7.17992 7.18636 7.20080 7.22934 7.23668 7.25040 7.31145 7.31688 7.32056 7.32659 7.33032 7.33805 7.34226 7.34431 7.34857 7.36475 7.36888 7.38275 7.39476 7.40174 7.42135 7.43305 7.43881 7.44883 7.47711 7.48979 7.49712 7.49965 7.54808 7.55160 7.58877 7.62677 7.64064 7.64317 7.66032 7.67503 7.69695 7.73922 7.77011 7.85509 7.86778 7.92528 7.94108 7.94370 7.95175 7.95293 7.96368 7.97330 7.98677 8.01503 8.02349 8.05046 8.05944 8.06253 8.08182 8.11234 8.16074 8.19110 8.23130 8.26960 8.29801 8.31499 8.32890 8.34086 8.36827 8.38710 8.48744 8.49060 8.53746 8.58360 8.67571 8.72407 9.38008 9.39051 10.33618 10.33928 10.61513 10.62419 10.80770 10.82451 11.23808 11.24411 11.40459 11.41139 14.37373 14.39987 14.40202 14.43555 14.45259 14.47509 14.49891 14.49999 14.51290 14.60160 14.67493 14.68790 14.79796 14.85072 14.97767 14.98627 15.08890 15.12835 15.18971 15.20132 24.05396 24.10857 24.29973 24.43390 24.95876 24.96172 24.99547 25.01222 25.16382 25.20214 25.37262 25.38608 25.41104 25.43327 25.78703 25.80959 36.15263 36.16668 50.21029 50.24942 50.48381 50.50830 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 O O O O N N 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 -0.741115 -0.736309 -0.604604 -0.771768 -0.932065 -0.961160 0.767377 1.138316 -0.633844 0.874869 0.931214 -0.668870 -0.847520 -0.526548 0.047238 -0.528673 -1.007661 -0.062451 0.163401 1.044516 1.260623 -0.043458 0.166751 0.147768 0.144379 0.189204 0.150352 0.300280 0.151736 0.162697 0.141343 0.179585 0.167858 0.155262 0.292088 0.159589 0.164539 0.165060 -0.00000 -2.7558 -0.9376 -1.0813 3.1053 -84.1262 -119.9201 -123.4125 4.2414 -11.5085 0.2486 25.0268 -10.7671 -14.2596 4.2414 -11.5085 0.2486 -190.2623 -14.3075 -15.5978 -78.9722 68.5247 37.8981 21.0699 15.9976 13.2622 0.1886 -10667.5721 -1737.9430 -827.6927 -221.2564 -105.4169 -197.0655 0.7975 -49.9982 -7.8835 -2122.0665 -2110.6672 -478.8678 -46.2684 -65.7978 -6.9650 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 ALCAMI 2024-09-07T00:00:00.000 0 Single Point phenmedipham CONF42octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.2063234 RMSD=6.032e-09 Dipole=1.0693899,-0.5252693,0.270307 Quadrupole=19.3776422,-8.3661054,-11.0115367,0.6611005,-7.7281575,1.0008167 PG=C01 [X(C16H16N2O4)] 0 -0.179705577 -1.1506280544 0.6818108959 0 -1.1274303053 -0.1877503337 -1.1575668093 0 5.8236329215 1.667146879 0.541320421 0 3.7347934271 1.6090699138 1.4273784852 0 -2.2844681057 -0.4692423036 0.8211491784 0 4.4273399697 0.1055179142 -0.1827191401 0 -3.5593611249 0.0770447886 0.5550686106 0 -5.2167812535 1.1386248601 -0.8691232661 0 -3.930362375 0.6165444611 -0.6796643084 0 3.2998419746 -0.7132427529 -0.3721079121 0 1.021127895 -1.3596677097 -0.0104701757 0 -4.4831234154 0.0566309956 1.6112947089 0 -6.1293734646 1.1121840254 0.1881942618 0 2.0674110639 -0.4868142045 0.2523754174 0 -5.7580033958 0.5725114662 1.4210631479 0 -5.5853396346 1.7328583435 -2.206008634 0 3.4404364326 -1.8034693267 -1.2449405595 0 1.1371442678 -2.4441473044 -0.8666760628 0 2.3682953788 -2.6538517812 -1.4869255628 0 -1.212067702 -0.5573000245 -0.0041581955 0 4.5752172994 1.1637389807 0.6652603208 0 6.1360880902 2.7980587696 1.3846368383 0 -3.2241676749 0.6334172943 -1.4965388351 0 -4.1965624012 -0.3634720021 2.5699902238 0 -7.128500267 1.5113078525 0.0496074379 0 1.9152896684 0.3426438678 0.9246579899 0 -6.4682845882 0.552350847 2.2405342942 0 -2.1423264002 -0.8332816687 1.7550379155 0 4.3945293793 -1.9791549109 -1.7304687843 0 0.2899747337 -3.0957393467 -1.0402359001 0 -6.6549222904 1.9451226692 -2.2677914339 0 -5.0462243023 2.6712806872 -2.3755303453 0 -5.3217568541 1.057396085 -3.0252858408 0 2.4943250927 -3.490924722 -2.1639222836 0 5.2478696807 -0.1317974922 -0.726065619 0 7.1655657104 3.0563548644 1.1442478571 0 6.0504202951 2.5242437712 2.4374755517 0 5.4733729844 3.6356159018 1.1610018896