Gaussian 16 GINC-O0509 OSASU81 Checking optimization ES64L-G16RevA.03 24-Sep-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 58 58 567 (5D, 7F) def2TZVP 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] RM06L def2TZVP FTS #pguess=read geom=checkpoint opt=(TS,calcall,noeigen,readFC,NoFreeze) freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.1146 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;30;2;6;14;9;31;32;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0298,-.57,1.1328;-2.2265,.0457,.2418;-2.8571,-.0018,-.9696;-4.0363,-.6547,-.7443;-2.4213,.4281,-1.8556;-4.1415,-1.0101,.5769;-4.8141,-.8854,-1.4553;-2.7618,-.6708,2.1731;.3241,1.1129,.6766;1.3757,.5932,1.4218;2.4563,-.1078,.6268;1.9063,1.3744,1.9841;.962,-.0871,2.175;2.0035,-1.2657,-.2487;2.9664,.5794,-.0461;3.1908,-.526,1.3144;3.2219,-2.0157,-.6742;1.3046,-.7745,-1.4767;1.1031,-2.1873,.4986;3.894,-1.3287,-1.1807;2.9213,-2.8119,-1.3492;3.704,-2.4313,.2056;1.0715,-1.6335,-2.1004;1.9707,-.099,-2.0068;.3992,-.2557,-1.186;.172,-1.676,.7213;1.5967,-2.495,1.4163;.9058,-3.0532,-.127;-1.2994,.4509,.4292;.7326,2.4871,-.2875;-.205,2.6882,-1.0189;1.8248,2.9118,-.0037; g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.33557021/Gau-16623.inp" -scrdir="/tmp/slurmtmp.33557021/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,calcall,noeigen,readFC,NoFreeze) 1/5=1,10=7,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,71=1,72=4,74=-53,116=-2/1,2,3 4/5=1,22=2,24=10/1,2 5/5=2,38=6,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/25=1,31=10/1,2,3,16 1/5=1,10=7,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 7//1,2,3,16 1/5=1,11=1,18=20,26=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 Checking optimization 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 12 14 12 12 1 14 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 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 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 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 3.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/g16a03/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 1 1 1 2 2 3 3 4 4 9 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 30 30 2 6 8 3 29 4 5 6 7 10 29 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3484 1.3186 1.079 1.3665 1.0291 1.3666 1.0769 1.3722 1.0788 1.3897 1.7706 1.7276 1.5136 1.0991 1.0961 1.5206 1.0887 1.0896 1.4927 1.4959 1.4895 1.0864 1.0862 1.0859 1.0867 1.0867 1.0833 1.0854 1.0866 1.0862 1.206 1.2058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 6 1 10 10 29 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 9 9 31 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 30 30 30 6 8 8 3 29 29 4 5 5 6 7 7 4 29 30 30 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 31 32 32 112.0928 122.1253 125.7818 107.1578 126.6006 126.2176 105.5842 121.9198 132.4946 110.4027 128.0051 121.5919 104.7623 128.9692 114.6978 115.8607 115.5791 111.949 108.3623 104.6717 110.058 105.7713 116.2591 111.5184 109.1177 105.3293 105.7725 108.4517 107.6768 111.2113 111.246 108.1974 108.9941 109.4269 108.6672 108.6381 108.8903 110.1832 110.1863 110.2315 108.1699 108.5485 109.1089 110.0534 110.6892 110.2125 109.2673 108.9253 108.3076 110.4762 109.7478 110.0755 106.695 111.2828 142.0206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 2 2 29 29 9 9 23 23 -1 -2 177.2827 estimate D2E/DX2|estimate D2E/DX2 179.1694 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 6 6 8 8 2 8 1 1 29 29 1 1 3 3 2 2 5 5 3 7 29 29 29 30 30 30 10 10 29 29 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 3 3 3 3 9 9 9 9 4 4 4 4 6 6 10 10 10 10 10 10 30 30 30 30 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 29 3 29 4 4 4 5 4 5 10 30 10 30 6 7 6 7 1 1 11 12 13 11 12 13 31 32 31 32 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -0.1641 -178.4626 179.9401 1.6417 0.0994 179.9906 0.1547 179.7775 178.4615 -1.9157 41.1135 -148.5953 -135.1068 35.1844 -0.0995 179.689 -179.6652 0.1233 0.0032 -179.8011 101.2254 -139.0623 -22.7973 -70.4725 49.2398 165.5048 169.5573 -10.7968 -3.276 176.3699 -57.019 63.7374 -176.4776 179.3606 -59.8829 59.902 66.1136 -173.13 -53.345 -166.4854 75.1375 -47.1173 69.5051 -48.8721 -171.1269 -45.2314 -163.6086 74.1366 -56.7761 -176.6626 63.2619 63.5219 -56.3646 -176.4401 -177.5685 62.545 -57.5305 175.7086 56.3162 -63.8119 57.6454 -61.747 178.1249 -60.9895 179.6181 59.49 67.1981 -53.5724 -173.286 -174.2222 65.0072 -54.7063 -56.0833 -176.8538 63.4327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 642 A 567 A 901 642 1063.1951146177 32 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 Berny optimization. saddle point Step number 147 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00488 0.00018 0.00056 0.00293 0.00351 0.00472 0.00478 0.00537 0.00556 0.00682 0.00984 0.01348 0.01748 0.02391 0.02887 0.03133 0.03496 0.03683 0.04175 0.04313 0.04410 0.04693 0.04787 0.04842 0.04852 0.04880 0.04926 0.04933 0.05695 0.05858 0.06172 0.06298 0.06636 0.06740 0.08177 0.09534 0.09812 0.10040 0.11169 0.11659 0.13063 0.13900 0.14149 0.14367 0.14492 0.15129 0.15244 0.16168 0.16536 0.16945 0.17009 0.17348 0.17689 0.17765 0.17932 0.18373 0.24666 0.27506 0.29715 0.30119 0.36121 0.36859 0.37315 0.37499 0.37620 0.37631 0.37672 0.37717 0.37937 0.38066 0.38751 0.39081 0.39690 0.40170 0.40345 0.40551 0.40941 0.41872 0.47395 0.48570 0.50022 0.52522 0.58107 0.61009 0.63393 0.64660 0.65847 0.94680 1.05416 1.29747 1.924851251e-11 0.00000000e+00 Linear search 1 2 0.00011932 0.00000005 0.00000005 0.00000001 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 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 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 2.54675 2.49537 2.03995 2.58062 1.98843 2.58427 2.03587 2.59223 2.03913 2.58879 3.13297 4.06390 2.87016 2.09756 2.08979 2.87705 2.05877 2.05990 2.81636 2.82526 2.81387 2.05308 2.05361 2.05244 2.05434 2.05389 2.04836 2.05178 2.05312 2.05314 2.21824 2.21959 1.96151 2.12947 2.19221 1.86455 2.21762 2.20072 1.84825 2.12488 2.31005 1.92465 2.23653 2.12201 1.82581 1.81740 1.94959 1.52917 2.01151 1.97649 1.95341 1.80350 1.88641 1.81646 2.01174 1.95261 1.92102 1.83152 1.84578 1.89418 1.88728 1.93243 1.93824 1.89282 1.90484 1.90741 1.89750 1.89788 1.90143 1.92143 1.92204 1.92308 1.88805 1.89307 1.88998 1.92059 1.94513 1.92563 1.90019 1.90183 1.89046 1.92983 1.92072 1.92015 1.72010 1.77704 2.78581 3.23701 2.84742 -0.00345 -3.11977 3.13737 0.02105 0.00202 -3.13876 0.00332 -3.13945 3.11996 -0.02281 2.29034 0.34353 -0.72791 -2.67472 -0.00222 3.14015 3.14074 -0.00008 0.00019 3.14106 -2.81644 -0.74490 1.30185 -1.19161 0.87993 2.92668 2.85693 -0.29770 -1.60651 1.52205 -0.96353 1.12700 -3.04877 -3.12897 -1.03844 1.06897 1.23617 -2.95649 -0.84907 -2.86935 1.34245 -0.77987 1.25788 -0.81350 -2.93583 -0.74306 -2.81444 1.34641 -0.98592 -3.07794 1.10891 1.11047 -0.98154 -3.07787 -3.09630 1.09487 -1.00146 3.09346 1.01066 -1.07927 1.02544 -1.05736 3.13589 -1.04936 -3.13215 1.06110 1.15542 -0.95072 -3.03937 -3.04879 1.12826 -0.96040 -0.98148 -3.08761 1.10691 0.00000 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-0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00008 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00004 -0.00110 -0.00001 0.00006 0.00001 0.00007 0.00000 -0.00001 0.00001 -0.00001 -0.00006 -0.00007 0.00002 0.00004 0.00013 0.00014 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00005 0.00005 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 2.54675 2.49537 2.03995 2.58062 1.98843 2.58427 2.03587 2.59223 2.03913 2.58879 3.13297 4.06398 2.87016 2.09756 2.08979 2.87705 2.05877 2.05990 2.81636 2.82526 2.81387 2.05308 2.05361 2.05244 2.05434 2.05389 2.04836 2.05178 2.05312 2.05314 2.21824 2.21959 1.96151 2.12947 2.19220 1.86455 2.21761 2.20072 1.84826 2.12488 2.31005 1.92465 2.23653 2.12201 1.82581 1.81743 1.94958 1.52916 2.01151 1.97649 1.95342 1.80350 1.88641 1.81646 2.01174 1.95261 1.92102 1.83152 1.84579 1.89418 1.88729 1.93243 1.93824 1.89282 1.90484 1.90741 1.89750 1.89788 1.90143 1.92142 1.92204 1.92308 1.88805 1.89307 1.88998 1.92059 1.94514 1.92563 1.90019 1.90183 1.89046 1.92983 1.92072 1.92015 1.72008 1.77703 2.78584 3.23697 2.84633 -0.00345 -3.11972 3.13738 0.02112 0.00203 -3.13877 0.00333 -3.13946 3.11991 -0.02288 2.29036 0.34357 -0.72778 -2.67458 -0.00222 3.14015 3.14075 -0.00007 0.00019 3.14106 -2.81641 -0.74487 1.30188 -1.19159 0.87995 2.92670 2.85695 -0.29767 -1.60646 1.52210 -0.96350 1.12703 -3.04874 -3.12895 -1.03842 1.06900 1.23619 -2.95646 -0.84904 -2.86934 1.34246 -0.77987 1.25789 -0.81349 -2.93582 -0.74306 -2.81444 1.34642 -0.98593 -3.07795 1.10891 1.11046 -0.98155 -3.07788 -3.09631 1.09486 -1.00147 3.09344 1.01065 -1.07928 1.02542 -1.05738 3.13588 -1.04938 -3.13217 1.06109 1.15540 -0.95073 -3.03939 -3.04880 1.12825 -0.96041 -0.98149 -3.08763 1.10690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000595 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.115672e-10 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 1 1 1 2 2 3 3 4 4 9 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 30 30 2 6 8 3 29 4 5 6 7 10 29 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3477 1.3205 1.0795 1.3656 1.0522 1.3675 1.0773 1.3718 1.0791 1.3699 1.6579 2.1505 1.5188 1.11 1.1059 1.5225 1.0895 1.0901 1.4904 1.4951 1.489 1.0864 1.0867 1.0861 1.0871 1.0869 1.0839 1.0858 1.0865 1.0865 1.1738 1.1746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 6 1 10 10 29 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 9 9 31 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 30 30 30 6 8 8 3 29 29 4 5 5 6 7 7 4 29 30 30 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 31 32 32 112.3862 122.0097 125.6041 106.8307 127.06 126.0919 105.8972 121.7465 132.3563 110.2742 128.1438 121.582 104.6114 104.1293 111.7031 87.6151 115.251 113.2445 111.9224 103.3328 108.0836 104.0757 115.2641 111.8765 110.0665 104.9382 105.7557 108.5284 108.1333 110.7202 111.0528 108.4506 109.1393 109.2863 108.7188 108.7407 108.9437 110.0896 110.1246 110.1845 108.1773 108.4648 108.2878 110.0417 111.4479 110.3305 108.8729 108.9669 108.3154 110.5709 110.049 110.0166 98.5544 101.817 159.6151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 2 29 9 23 -1 185.4669 -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 6 6 8 8 2 8 1 1 29 29 1 1 3 3 2 2 5 5 3 7 29 29 29 30 30 30 10 10 29 29 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 3 3 3 3 9 9 9 9 4 4 4 4 6 6 10 10 10 10 10 10 30 30 30 30 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 29 3 29 4 4 4 5 4 5 10 30 10 30 6 7 6 7 1 1 11 12 13 11 12 13 31 32 31 32 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -0.1976 -178.7498 179.7581 1.206 0.1159 -179.8379 0.1905 -179.8773 178.7607 -1.3071 131.2268 19.6829 -41.7061 -153.25 -0.1271 179.9174 179.9509 -0.0046 0.0108 179.9697 -161.37 -42.6794 74.5904 -68.2742 50.4164 167.6862 163.6897 -17.057 -92.0464 87.2069 -55.2061 64.5724 -174.6815 -179.2769 -59.4983 61.2477 70.8271 -169.3944 -48.6483 -164.4016 76.917 -44.6834 72.071 -46.6104 -168.2108 -42.5744 -161.2557 77.1439 -56.4892 -176.353 63.5361 63.6255 -56.2382 -176.3491 -177.4048 62.7314 -57.3794 177.242 57.9066 -61.8376 58.7531 -60.5823 179.6735 -60.1239 -179.4592 60.7965 66.2007 -54.472 -174.1432 -174.6827 64.6445 -55.0267 -56.2345 -176.9073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0.000000 1.348413 0.000000 2.184657 1.366510 0.000000 2.131625 2.176772 1.366593 0.000000 3.208880 2.140843 1.076897 2.239550 0.000000 1.318580 2.212306 2.249036 1.372247 3.308274 0.000000 3.159370 3.231559 2.201547 1.078774 2.758864 2.144252 0.000000 1.078994 2.128339 3.214530 3.183716 4.189735 2.136968 4.174146 0.000000 3.780129 2.798897 3.751331 4.914956 3.797098 4.945649 5.911014 3.865815 0.000000 4.565668 3.829913 4.897872 5.961484 5.018510 5.807291 6.984150 4.391089 1.389715 0.000000 5.528769 4.701133 5.549007 6.658307 5.499085 6.659455 7.602581 5.471510 2.457401 1.513636 0.000000 5.373159 4.677747 5.771306 6.846621 5.862292 6.651519 7.880405 5.100027 2.069123 1.099128 2.083731 0.000000 4.153807 3.731178 4.947850 5.816183 5.287511 5.426990 6.868815 3.769329 2.022962 1.096067 2.151853 1.750521 0.000000 5.265575 4.455663 5.073618 6.090790 5.002902 6.205481 6.933996 5.378410 3.055126 2.576770 1.520553 3.459023 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9.068684 7.306080 9.407039 9.874098 8.498188 4.878216 3.997927 2.681686 4.573279 4.046227 2.109914 3.150545 2.265217 1.086103 3.367327 2.628763 1.780998 1.781878 0.000000 7.428451 6.587440 7.520747 8.718486 7.388348 8.676969 9.704232 7.222305 3.925261 4.162840 3.415137 5.121758 4.577611 2.105013 3.547171 4.166285 2.620618 1.087110 2.646933 3.003342 2.333386 3.598449 0.000000 6.688902 5.999924 7.051552 8.148468 7.072919 7.963115 9.168366 6.375938 3.412506 3.576608 2.680544 4.261600 4.357131 2.108512 2.280501 3.545571 2.640144 1.086872 3.371936 2.421509 2.936095 3.646397 1.781275 0.000000 5.639923 4.846928 5.866319 7.003851 5.867599 6.897211 8.016765 5.440677 2.253870 2.875763 2.709016 3.816645 3.465646 2.104089 2.854379 3.729267 3.359995 1.083943 2.652927 3.648570 3.601365 4.185571 1.794016 1.781812 0.000000 6.041859 4.867078 5.385177 6.712049 4.962972 7.066536 7.555068 6.262078 2.651364 2.601841 2.755852 3.689304 2.310989 2.107609 3.637673 3.301224 3.367816 2.623563 1.085756 4.189264 3.628043 3.645608 2.945178 3.623221 2.377693 0.000000 7.165579 5.908883 6.206959 7.570470 5.587899 8.095594 8.312216 7.485249 3.793857 3.056156 2.661859 3.911221 2.542666 2.109325 3.678444 2.573635 2.689177 3.376306 1.086462 3.656570 3.083236 2.429203 3.650154 4.193208 3.627469 1.785562 0.000000 7.741185 6.599698 7.137152 8.472712 6.669676 8.808738 9.308206 7.871662 4.174529 3.951128 3.413247 4.986602 3.743448 2.101055 4.172005 3.722244 2.599924 2.674874 1.086474 3.611180 2.377102 2.890006 2.424565 3.652444 3.038256 1.779919 1.780145 0.000000 2.152356 1.052230 2.159864 3.202923 2.553239 3.227947 4.231601 2.555197 1.657898 2.394614 3.811332 2.471871 2.746997 4.610098 4.112470 4.526872 6.017408 4.644388 4.703214 6.262170 6.703938 6.334080 5.539428 4.987992 3.809711 3.919772 5.025127 5.617440 0.000000 3.608158 3.364304 4.643450 5.393046 5.111371 4.886509 6.454013 3.134579 2.150522 2.946239 3.429402 3.035186 3.961884 4.124076 3.003987 4.389089 5.279659 3.597990 4.962293 5.107333 5.935044 5.921639 4.573575 3.366088 2.981336 4.537579 5.571639 5.722903 2.660197 0.000000 3.805916 3.722794 5.072924 5.751265 5.604667 5.115191 6.829533 3.149742 2.598777 3.717814 4.213022 4.019289 4.624759 4.567024 3.865448 5.254082 5.774381 3.710724 5.273060 5.668367 6.254964 6.531592 4.510178 3.560527 2.921281 4.732647 6.035970 5.882995 3.052667 1.173842 0.000000 3.872020 3.622506 4.744192 5.452353 5.173469 5.016908 6.453814 3.525452 2.653087 2.922373 3.260794 2.628055 3.987713 4.294352 2.664016 4.029733 5.271063 4.075159 5.276048 4.961210 6.078840 5.785011 5.127611 3.696721 3.696562 5.008647 5.710585 6.131114 3.044994 1.174558 2.311340 0.000000 C9H17N3O3 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 0 198.1146 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;30;2;6;14;9;31;32;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5164,.5207,-.2481;-2.5537,-.4223,-.2625;-3.1675,-1.6178,-.0196;-4.4969,-1.333,.1282;-2.6138,-2.5409,.0236;-4.7134,.0139,-.016;-5.3067,-2.0171,.3298;-3.2969,1.565,-.4112;.1172,-.0329,-.4641;.6046,-.8081,.5548;2.0058,-.4563,1.0235;0,-.7419,1.4834;.5881,-1.8839,.2993;3.0718,-.449,-.0635;2.0483,.5386,1.4652;2.3446,-1.1795,1.7654;4.4077,-.4688,.5968;2.9725,.7906,-.8934;2.9451,-1.6424,-.945;4.4751,.379,1.2728;5.1764,-.3983,-.1682;4.5138,-1.3973,1.1502;3.7795,.7767,-1.6217;3.0761,1.6522,-.239;2.0024,.7995,-1.3769;2.0114,-1.5753,-1.495;2.9628,-2.5385,-.3309;3.7843,-1.6478,-1.635;-1.5221,-.2733,-.4071;-.2472,1.987,.1779;-.3238,2.4946,-.8777;-.2562,1.87,1.3466; 1.0935317 0.2756591 0.2431825 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= 636 636 636 636 636 MxSgAt= 32 MxSgA2= 32. 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 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= 634 634 634 634 634 MxSgAt= 32 MxSgA2= 32. 1 4.95484007e+00 -5.38297224e+00 -1.77933752e-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 6 7 6 6 1 7 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 1 6 8 8 -0.000002838 -0.000007109 0.000001809 -0.000006891 0.000007434 0.000006367 0.000005045 -0.000014284 -0.000002043 -0.000003644 -0.000002184 0.000004394 -0.000002067 -0.000002046 0.000001489 0.000006231 -0.000010552 0.000000433 0.000000201 -0.000008316 0.000002636 0.000000142 -0.000001505 0.000001617 0.005650630 0.019016575 -0.013348496 -0.000000383 -0.000001506 0.000004696 -0.000000681 0.000005981 -0.000003212 -0.000001969 0.000004383 -0.000003459 -0.000000300 0.000002554 -0.000001209 0.000002329 -0.000000434 -0.000000307 -0.000001676 0.000004263 -0.000001480 0.000000010 0.000004357 -0.000001219 0.000001229 0.000004595 0.000001373 -0.000000923 0.000000951 -0.000001376 0.000003859 0.000001756 0.000001600 0.000001418 0.000004129 -0.000000770 0.000002812 0.000003224 0.000000245 0.000003456 0.000004861 -0.000000379 0.000000958 0.000000044 0.000000652 -0.000001104 0.000001025 -0.000001108 -0.000002790 -0.000000134 0.000000678 0.000001738 0.000001078 0.000001256 0.000003284 0.000003060 0.000000724 0.000004151 0.000000699 0.000001463 0.000002774 -0.000006866 -0.000003932 -0.005653876 -0.019015922 0.013342078 -0.000006492 -0.000001454 -0.000002437 -0.000004631 0.000001345 -0.000002083 0.019016575 0.003451035 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -743.310866602038 -743.310870866555 -0.000004264517 -743.310870880179 -0.000000013624 -743.310870882165 -0.000000001986 -743.310870886119 -0.000000003954 -743.310870886142 -0.000000000023 -743.310870886 6 7.402993822346e+02 -3.824100535059e+03 1.296803327227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763101960 LenY= 14762689154 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/g16a03/g16/l716.exe) PT679981.400S 2024-09-24T23:49:48.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C N C C H N H H O C C H H N H H C C C H H H H H H H H H H C O O 0.357767 -0.404671 -0.025352 0.069133 0.132902 -0.729813 0.109792 0.138280 -0.607947 0.104326 -0.085589 0.059045 0.083674 0.146432 0.132864 0.105712 -0.132805 -0.199161 -0.190526 0.125753 0.120124 0.123228 0.128718 0.134963 0.106182 0.125711 0.135395 0.129448 0.300918 0.805170 -0.659795 -0.639879 0.00000 -18.99512 -18.99357 -18.88800 -14.29776 -14.19707 -14.14611 -10.19360 -10.08939 -10.08764 -10.08638 -10.08230 -10.08105 -10.07567 -10.05723 -10.04666 -1.08317 -1.03646 -0.97675 -0.96212 -0.91081 -0.81940 -0.71605 -0.70357 -0.69930 -0.68994 -0.61016 -0.55331 -0.54896 -0.53830 -0.50636 -0.49865 -0.48327 -0.47795 -0.46725 -0.44528 -0.43904 -0.43836 -0.41192 -0.39951 -0.38994 -0.38886 -0.37987 -0.37809 -0.36645 -0.36145 -0.35902 -0.35751 -0.35647 -0.35208 -0.33742 -0.32015 -0.30220 -0.29211 -0.25061 -0.24164 -0.20136 -0.19247 -0.19038 0.01220 0.02172 0.03327 0.03514 0.03897 0.05891 0.06857 0.07216 0.07816 0.08045 0.08776 0.09418 0.10138 0.10581 0.11370 0.11711 0.12219 0.12719 0.13148 0.13619 0.13791 0.14958 0.15508 0.16010 0.16502 0.17211 0.17741 0.17979 0.19369 0.20203 0.21168 0.22740 0.23630 0.24342 0.24603 0.25222 0.25505 0.26028 0.26675 0.27829 0.28101 0.28454 0.28732 0.29557 0.30166 0.30687 0.31627 0.32661 0.33517 0.34498 0.34666 0.34931 0.35459 0.35965 0.36460 0.37770 0.38077 0.38533 0.39098 0.40088 0.40708 0.41204 0.41456 0.41769 0.42395 0.42763 0.43060 0.43712 0.43945 0.44320 0.44735 0.45308 0.45598 0.45836 0.46852 0.47292 0.47682 0.48027 0.48851 0.49567 0.50184 0.50752 0.51059 0.52262 0.52383 0.54573 0.54937 0.55348 0.57178 0.57988 0.59336 0.60056 0.60327 0.62299 0.64032 0.64773 0.65740 0.65828 0.66900 0.67364 0.68481 0.69574 0.69867 0.70520 0.71843 0.72185 0.73562 0.75846 0.77226 0.78854 0.79116 0.81198 0.83348 0.83696 0.84892 0.85685 0.85886 0.86865 0.87709 0.88468 0.89463 0.90906 0.91907 0.92864 0.94107 0.94507 0.97534 0.98041 0.98455 0.98577 1.00722 1.01542 1.02952 1.04099 1.05537 1.06952 1.07511 1.09616 1.09865 1.11840 1.13166 1.14067 1.15373 1.15669 1.16667 1.17054 1.18111 1.19309 1.20137 1.24328 1.25604 1.26630 1.28225 1.28695 1.31465 1.33571 1.36100 1.37233 1.38294 1.39068 1.40074 1.40363 1.40934 1.41309 1.41891 1.43948 1.46281 1.47743 1.47955 1.48813 1.49476 1.50713 1.51159 1.51602 1.52657 1.52825 1.53647 1.54456 1.55244 1.55844 1.56107 1.57161 1.57657 1.58115 1.58466 1.59419 1.59813 1.61154 1.61843 1.62384 1.63170 1.65088 1.65521 1.66890 1.67394 1.68420 1.70114 1.72060 1.73045 1.73837 1.75388 1.76629 1.76982 1.78507 1.79906 1.81983 1.82068 1.85658 1.87087 1.88152 1.88514 1.89660 1.92003 1.93236 1.95005 1.97056 1.97490 1.98439 1.98649 1.98917 2.01147 2.04071 2.05696 2.06305 2.07913 2.09032 2.10402 2.11829 2.12271 2.12793 2.14876 2.16008 2.18063 2.20963 2.22358 2.24516 2.24992 2.26849 2.27359 2.27751 2.29163 2.29396 2.30428 2.30780 2.33090 2.34102 2.35616 2.36217 2.36978 2.38926 2.39904 2.40446 2.41476 2.42367 2.44160 2.44343 2.45331 2.45565 2.49059 2.50095 2.51638 2.52162 2.53623 2.55341 2.56396 2.57323 2.58996 2.60304 2.60895 2.61274 2.63648 2.64448 2.65141 2.65783 2.66446 2.67507 2.68208 2.69114 2.70159 2.72136 2.73613 2.75201 2.76113 2.77625 2.79081 2.80130 2.81202 2.81947 2.82707 2.82738 2.84670 2.85365 2.85773 2.87077 2.87794 2.89770 2.90338 2.90684 2.91972 2.92648 2.93465 2.94435 2.94947 2.96110 2.97401 2.97992 2.98542 2.98967 3.00618 3.01159 3.02518 3.03567 3.04688 3.06961 3.07921 3.09400 3.10973 3.11202 3.12565 3.13301 3.14533 3.15404 3.16781 3.17209 3.18260 3.19825 3.21049 3.23008 3.25515 3.26162 3.27248 3.28463 3.29494 3.29952 3.30752 3.31800 3.33109 3.34147 3.36072 3.36758 3.37117 3.38362 3.39063 3.40282 3.41756 3.42225 3.43262 3.44106 3.45205 3.45271 3.47045 3.47663 3.48045 3.49309 3.50399 3.51826 3.52806 3.53809 3.54674 3.55587 3.56219 3.57347 3.57693 3.59806 3.60607 3.60699 3.61734 3.62904 3.65387 3.67033 3.70023 3.71073 3.71607 3.72313 3.73391 3.75763 3.77820 3.80016 3.81468 3.82659 3.85643 3.87102 3.87481 3.87668 3.89806 3.93418 3.94096 3.96589 3.97762 4.00648 4.02702 4.08313 4.09643 4.11527 4.17223 4.18470 4.19676 4.21766 4.23692 4.24920 4.25868 4.26669 4.29111 4.34029 4.34786 4.35581 4.36382 4.37037 4.39529 4.41710 4.43836 4.45008 4.51061 4.54609 4.60946 4.62603 4.64921 4.71106 4.73918 4.77859 4.80364 4.82064 4.85413 4.87274 4.88977 4.93638 4.96563 5.04158 5.06309 5.17291 5.19965 5.22443 5.24647 5.25247 5.25603 5.28464 5.29281 5.30324 5.31682 5.32902 5.33906 5.34593 5.34873 5.38063 5.40309 5.41191 5.42579 5.42657 5.43681 5.44305 5.44841 5.46416 5.50083 5.50995 5.56270 5.58927 5.61356 5.63114 5.67451 5.69122 5.73881 5.78357 5.79402 5.86068 5.86687 5.88761 5.95942 6.04078 6.07768 6.10191 6.12796 6.16273 6.19103 6.26011 6.30461 6.39093 6.44669 6.48562 6.49950 6.56638 6.62336 6.67392 6.72026 6.78567 6.92459 6.96625 7.07905 7.12989 7.18958 7.20761 7.23532 7.35066 7.60217 7.71261 22.49251 22.50407 22.53565 22.55516 22.61436 22.75700 22.93859 22.95540 24.02962 32.38352 32.59646 32.72939 44.17748 44.24569 44.30576 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 C N C C H N H H O C C H H N H H C C C H H H H H H H H H H C O O 0.374302 -0.451471 -0.015630 0.043281 0.132485 -0.736484 0.106286 0.135616 -0.822622 0.107080 -0.076130 0.044074 0.049603 0.143899 0.123022 0.099409 -0.133771 -0.198826 -0.186943 0.123215 0.117305 0.121576 0.120255 0.123034 0.133813 0.127204 0.130809 0.122440 0.316893 0.818817 -0.500516 -0.492027 -0.00000 8.14461527e+00 -2.11849670e+00 3.38370403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 20.7015 -5.3847 0.8601 21.4077 -83.1073 -87.3400 -93.1565 -2.6379 -0.2879 -0.1688 4.7606 0.5280 -5.2886 -2.6379 -0.2879 -0.1688 423.1591 -19.0962 -3.8068 19.6482 -35.7470 -0.8264 34.1035 -6.1878 3.1356 3.9943 -5059.9048 -959.9383 -377.1706 25.9802 -30.5408 -19.4544 15.0927 -4.1050 -3.0308 -832.8171 -814.7482 -241.0430 -15.7927 -5.7242 -19.6226 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -743.3108709 9.227E-9 5.313E-6 2.3274844,-1.5922497,-0.7352347,-2.9075852,0.8175236,-2.147095 C01 [X(C9H17N3O3)] 7.5866839 -3.2333341 1.7102802 -0.000001013 0.000001542 0.000007221 -0.000000434 -0.000003007 0.000002730 0.000000515 -0.000007806 0.000002739 -0.000000854 -0.000008535 0.000006332 -0.000000052 -0.000011895 -0.000000039 -0.000001169 -0.000002423 0.000008996 -0.000000428 -0.000012119 0.000006601 -0.000001273 0.000005441 0.000008614 -0.000000052 0.000001841 -0.000000799 0.000000724 -0.000002899 0.000001098 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AuxInfo=1/0/N:1;3;4;10;11;17;18;19;30;2;6;14;9;31;32;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5548,1.0326,-.7369;-2.7605,.2618,.0319;-3.4293,.05,1.2036;-4.6193,.7125,1.0807;-3.0062,-.5408,1.9989;-4.6954,1.3302,-.1417;-5.4215,.7804,1.7991;-3.2589,1.3531,-1.7244;-.222,-.5137,-.4979;.4257,-.2172,.6723;1.9346,-.0834,.5618;.1142,.7534,1.1117;.2037,-.9551,1.4655;2.6513,-1.2854,-.0377;2.2225,.7579,-.0676;2.3709,.0585,1.5506;4.104,-1.1608,.2712;2.4841,-1.3142,-1.5231;2.1368,-2.5578,.5399;4.4617,-.2095,-.1129;4.6342,-1.9797,-.2075;4.2405,-1.2042,1.3478;3.0504,-2.1568,-1.9118;2.8722,-.3846,-1.9313;1.4275,-1.4107,-1.7447;1.1038,-2.6904,.233;2.2101,-2.5091,1.6228;2.7453,-3.3748,.1623;-1.7987,-.0927,-.2057;-.1372,1.1229,-1.8905;-.4374,.5395,-2.8639;.162,2.0182,-1.1915; Gaussian 16 GINC-O0509 OSASU81 Checking optimization ES64L-G16RevA.03 90 C1[X(C9H17N3O3)] RM06L def2TZVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP 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 0 198.1146 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;30;2;6;14;9;31;32;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5548,1.0326,-.7369;-2.7605,.2618,.0319;-3.4293,.05,1.2036;-4.6193,.7125,1.0807;-3.0062,-.5408,1.9989;-4.6954,1.3302,-.1417;-5.4215,.7804,1.7991;-3.2589,1.3531,-1.7244;-.222,-.5137,-.4979;.4257,-.2172,.6723;1.9346,-.0834,.5618;.1142,.7534,1.1117;.2037,-.9551,1.4655;2.6513,-1.2854,-.0377;2.2225,.7579,-.0676;2.3709,.0585,1.5506;4.104,-1.1608,.2712;2.4841,-1.3142,-1.5231;2.1368,-2.5578,.5399;4.4617,-.2095,-.1129;4.6342,-1.9797,-.2075;4.2405,-1.2042,1.3478;3.0504,-2.1568,-1.9118;2.8722,-.3846,-1.9313;1.4275,-1.4107,-1.7447;1.1038,-2.6904,.233;2.2101,-2.5091,1.6228;2.7453,-3.3748,.1623;-1.7987,-.0927,-.2057;-.1372,1.1229,-1.8905;-.4374,.5395,-2.8639;.162,2.0182,-1.1915; Checking optimization 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 12 14 12 12 1 14 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 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 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 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 3.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "run.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 1 1 1 2 2 3 3 4 4 9 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 30 30 2 6 8 3 29 4 5 6 7 10 29 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3477 1.3205 1.0795 1.3656 1.0522 1.3675 1.0773 1.3718 1.0791 1.3699 1.6579 2.1505 1.5188 1.11 1.1059 1.5225 1.0895 1.0901 1.4904 1.4951 1.489 1.0864 1.0867 1.0861 1.0871 1.0869 1.0839 1.0858 1.0865 1.0865 1.1738 1.1746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 6 1 10 10 29 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 9 9 31 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 2 2 29 29 9 9 23 23 -1 -2 185.4669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.1453 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 6 6 8 8 2 8 1 1 29 29 1 1 3 3 2 2 5 5 3 7 29 29 29 30 30 30 10 10 29 29 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 3 3 3 3 9 9 9 9 4 4 4 4 6 6 10 10 10 10 10 10 30 30 30 30 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 29 3 29 4 4 4 5 4 5 10 30 10 30 6 7 6 7 1 1 11 12 13 11 12 13 31 32 31 32 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -0.1976 -178.7498 179.7581 1.206 0.1159 -179.8379 0.1905 -179.8773 178.7607 -1.3071 131.2268 19.6829 -41.7061 -153.25 -0.1271 179.9174 179.9509 -0.0046 0.0108 179.9697 -161.37 -42.6794 74.5904 -68.2742 50.4164 167.6862 163.6897 -17.057 -92.0464 87.2069 -55.2061 64.5724 -174.6815 -179.2769 -59.4983 61.2477 70.8271 -169.3944 -48.6483 -164.4016 76.917 -44.6834 72.071 -46.6104 -168.2108 -42.5744 -161.2557 77.1439 -56.4892 -176.353 63.5361 63.6255 -56.2382 -176.3491 -177.4048 62.7314 -57.3794 177.242 57.9066 -61.8376 58.7531 -60.5823 179.6735 -60.1239 -179.4592 60.7965 66.2007 -54.472 -174.1432 -174.6827 64.6445 -55.0267 -56.2345 -176.9073 63.4215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00704 0.00025 0.00050 0.00253 0.00371 0.00382 0.00438 0.00460 0.00493 0.00612 0.00903 0.01170 0.01297 0.01987 0.02388 0.02507 0.02980 0.03683 0.03955 0.04082 0.04203 0.04532 0.04594 0.04620 0.04633 0.04679 0.04704 0.04714 0.05250 0.05345 0.05608 0.05778 0.06321 0.06373 0.07131 0.08978 0.09872 0.10375 0.11078 0.11373 0.12327 0.12433 0.12556 0.13597 0.13884 0.14162 0.15219 0.15564 0.15788 0.16501 0.16942 0.17084 0.17225 0.17851 0.19315 0.19506 0.22639 0.23941 0.24273 0.24974 0.25854 0.29018 0.29751 0.29772 0.30137 0.33344 0.34309 0.34536 0.34689 0.35192 0.35260 0.35370 0.35438 0.35452 0.35494 0.35511 0.35589 0.35747 0.35958 0.36806 0.37164 0.37420 0.40654 0.40793 0.43802 0.45195 0.47118 0.56677 0.86000 1.03600 R12 A55 R11 A54 A53 1 -0.87792 -0.31386 0.18184 0.16744 0.14640 D21 D23 A16 D22 A19 Angle between quadratic step and forces= 80.94 degrees. 1 2 0.00008599 0.00000003 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.54675 2.49537 2.03995 2.58062 1.98843 2.58427 2.03587 2.59223 2.03913 2.58879 3.13297 4.06390 2.87016 2.09756 2.08979 2.87705 2.05877 2.05990 2.81636 2.82526 2.81387 2.05308 2.05361 2.05244 2.05434 2.05389 2.04836 2.05178 2.05312 2.05314 2.21824 2.21959 1.96151 2.12947 2.19221 1.86455 2.21762 2.20072 1.84825 2.12488 2.31005 1.92465 2.23653 2.12201 1.82581 1.81740 1.94959 1.52917 2.01151 1.97649 1.95341 1.80350 1.88641 1.81646 2.01174 1.95261 1.92102 1.83152 1.84578 1.89418 1.88728 1.93243 1.93824 1.89282 1.90484 1.90741 1.89750 1.89788 1.90143 1.92143 1.92204 1.92308 1.88805 1.89307 1.88998 1.92059 1.94513 1.92563 1.90019 1.90183 1.89046 1.92983 1.92072 1.92015 1.72010 1.77704 2.78581 3.23701 2.84742 -0.00345 -3.11977 3.13737 0.02105 0.00202 -3.13876 0.00332 -3.13945 3.11996 -0.02281 2.29034 0.34353 -0.72791 -2.67472 -0.00222 3.14015 3.14074 -0.00008 0.00019 3.14106 -2.81644 -0.74490 1.30185 -1.19161 0.87993 2.92668 2.85693 -0.29770 -1.60651 1.52205 -0.96353 1.12700 -3.04877 -3.12897 -1.03844 1.06897 1.23617 -2.95649 -0.84907 -2.86935 1.34245 -0.77987 1.25788 -0.81350 -2.93583 -0.74306 -2.81444 1.34641 -0.98592 -3.07794 1.10891 1.11047 -0.98154 -3.07787 -3.09630 1.09487 -1.00146 3.09346 1.01066 -1.07927 1.02544 -1.05736 3.13589 -1.04936 -3.13215 1.06110 1.15542 -0.95072 -3.03937 -3.04879 1.12826 -0.96040 -0.98148 -3.08761 1.10691 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00068 -0.00000 0.00004 0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00005 0.00002 0.00003 0.00008 0.00009 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 0.00003 0.00003 0.00007 0.00007 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.54675 2.49537 2.03995 2.58062 1.98843 2.58427 2.03587 2.59223 2.03913 2.58879 3.13297 4.06393 2.87016 2.09756 2.08979 2.87705 2.05877 2.05990 2.81636 2.82527 2.81387 2.05308 2.05361 2.05244 2.05434 2.05389 2.04835 2.05178 2.05312 2.05314 2.21824 2.21959 1.96151 2.12947 2.19220 1.86455 2.21762 2.20072 1.84826 2.12488 2.31005 1.92465 2.23653 2.12201 1.82581 1.81744 1.94958 1.52918 2.01151 1.97649 1.95342 1.80350 1.88641 1.81646 2.01174 1.95261 1.92102 1.83152 1.84578 1.89418 1.88728 1.93243 1.93824 1.89282 1.90484 1.90741 1.89750 1.89788 1.90143 1.92143 1.92204 1.92308 1.88805 1.89307 1.88998 1.92059 1.94513 1.92563 1.90019 1.90183 1.89046 1.92983 1.92072 1.92015 1.72009 1.77704 2.78582 3.23696 2.84675 -0.00345 -3.11973 3.13738 0.02110 0.00203 -3.13877 0.00333 -3.13946 3.11992 -0.02286 2.29036 0.34356 -0.72783 -2.67463 -0.00222 3.14015 3.14075 -0.00007 0.00019 3.14106 -2.81642 -0.74488 1.30187 -1.19158 0.87997 2.92671 2.85695 -0.29767 -1.60645 1.52212 -0.96351 1.12702 -3.04875 -3.12896 -1.03843 1.06899 1.23618 -2.95647 -0.84906 -2.86935 1.34246 -0.77987 1.25788 -0.81350 -2.93583 -0.74306 -2.81444 1.34641 -0.98592 -3.07794 1.10892 1.11048 -0.98154 -3.07787 -3.09629 1.09488 -1.00145 3.09344 1.01064 -1.07928 1.02542 -1.05738 3.13588 -1.04938 -3.13217 1.06109 1.15542 -0.95071 -3.03937 -3.04879 1.12826 -0.96039 -0.98147 -3.08761 1.10692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000354 0.000086 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.500202e-10 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 1 1 1 2 2 3 3 4 4 9 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 30 30 2 6 8 3 29 4 5 6 7 10 29 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3477 1.3205 1.0795 1.3656 1.0522 1.3675 1.0773 1.3718 1.0791 1.3699 1.6579 2.1505 1.5188 1.11 1.1059 1.5225 1.0895 1.0901 1.4904 1.4951 1.489 1.0864 1.0867 1.0861 1.0871 1.0869 1.0839 1.0858 1.0865 1.0865 1.1738 1.1746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 6 1 10 10 29 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 9 9 31 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 30 30 30 6 8 8 3 29 29 4 5 5 6 7 7 4 29 30 30 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 31 32 32 112.3862 122.0097 125.6041 106.8307 127.06 126.0919 105.8972 121.7465 132.3563 110.2742 128.1438 121.582 104.6114 104.1293 111.7031 87.6151 115.251 113.2445 111.9224 103.3328 108.0836 104.0757 115.2641 111.8765 110.0665 104.9382 105.7557 108.5284 108.1333 110.7202 111.0528 108.4506 109.1393 109.2863 108.7188 108.7407 108.9437 110.0896 110.1246 110.1845 108.1773 108.4648 108.2878 110.0417 111.4479 110.3305 108.8729 108.9669 108.3154 110.5709 110.049 110.0166 98.5544 101.817 159.6151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 2 29 9 23 -1 185.4669 -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 6 6 8 8 2 8 1 1 29 29 1 1 3 3 2 2 5 5 3 7 29 29 29 30 30 30 10 10 29 29 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 3 3 3 3 9 9 9 9 4 4 4 4 6 6 10 10 10 10 10 10 30 30 30 30 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 29 3 29 4 4 4 5 4 5 10 30 10 30 6 7 6 7 1 1 11 12 13 11 12 13 31 32 31 32 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -0.1976 -178.7498 179.7581 1.206 0.1159 -179.8379 0.1905 -179.8773 178.7607 -1.3071 131.2268 19.6829 -41.7061 -153.25 -0.1271 179.9174 179.9509 -0.0046 0.0108 179.9697 -161.37 -42.6794 74.5904 -68.2742 50.4164 167.6862 163.6897 -17.057 -92.0464 87.2069 -55.2061 64.5724 -174.6815 -179.2769 -59.4983 61.2477 70.8271 -169.3944 -48.6483 -164.4016 76.917 -44.6834 72.071 -46.6104 -168.2108 -42.5744 -161.2557 77.1439 -56.4892 -176.353 63.5361 63.6255 -56.2382 -176.3491 -177.4048 62.7314 -57.3794 177.242 57.9066 -61.8376 58.7531 -60.5823 179.6735 -60.1239 -179.4592 60.7965 66.2007 -54.472 -174.1432 -174.6827 64.6445 -55.0267 -56.2345 -176.9073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 567 A 567 901 642 58 58 1043.6829451091 32 32 32 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.347681 0.000000 2.178734 1.365607 0.000000 2.130559 2.181308 1.367535 0.000000 3.203387 2.138627 1.077335 2.239651 0.000000 1.320492 2.217082 2.247646 1.371751 3.307061 0.000000 3.159078 3.236216 2.203944 1.079063 2.760347 2.143945 0.000000 1.079495 2.126932 3.209350 3.182666 4.184943 2.137467 4.173723 0.000000 3.681858 2.706681 3.674130 4.830272 3.739852 4.851614 5.829767 3.769886 0.000000 4.403684 3.285015 3.900546 5.146131 3.693559 5.411331 6.037787 4.667558 1.369927 0.000000 5.750263 4.737464 5.403734 6.622345 5.165810 6.815386 7.509283 5.853393 2.441044 1.518824 0.000000 4.117841 3.109847 3.613735 4.733703 3.492669 5.003541 5.578280 4.447510 2.075808 1.109980 2.077601 0.000000 4.788330 3.510328 3.778503 5.117597 3.280151 5.639745 5.896297 5.243333 2.056907 1.105868 2.138339 1.747015 0.000000 6.661674 5.629040 6.348000 7.622560 6.058818 7.799092 8.532993 6.688552 3.010469 2.568760 1.522468 3.451766 2.891293 0.000000 5.822417 5.008604 5.836041 6.937596 5.770300 6.941889 7.868686 5.757135 2.788807 2.174127 1.089452 2.415736 3.059491 2.088047 0.000000 6.426163 5.355258 5.810530 7.036388 5.428910 7.376541 7.829732 6.640474 3.353573 2.152009 1.090051 2.401734 2.394021 2.099378 1.769144 0.000000 8.030186 7.014381 7.686650 8.958739 7.343264 9.154436 9.840614 8.032005 4.441138 3.818493 2.439553 4.504313 4.084223 1.490352 2.708519 2.475296 0.000000 6.526457 5.692808 6.653124 7.832350 6.568604 7.774742 8.827473 6.335397 3.002503 3.203219 2.482697 4.102892 3.776428 1.495065 2.545696 3.368207 2.422136 0.000000 6.849485 5.673738 6.182368 7.525382 5.713758 7.890467 8.358069 7.038096 3.289204 2.902366 2.482717 3.921945 2.676251 1.489036 3.371974 2.814471 2.427666 2.433727 0.000000 8.136151 7.239014 8.004240 9.205373 7.767818 9.285682 10.115050 8.040296 4.709307 4.111700 2.618697 4.618216 4.601960 2.107314 2.439700 2.685256 1.086442 2.668289 3.368328 0.000000 8.741540 7.730664 8.433860 9.722858 8.081702 9.899547 10.618962 8.701123 5.080942 4.646732 3.387606 5.444331 4.845427 2.107800 3.651131 3.516784 1.086722 2.607035 2.670133 1.781126 0.000000 8.373573 7.272889 7.772992 9.068684 7.306080 9.407039 9.874098 8.498188 4.878216 3.997927 2.681686 4.573279 4.046227 2.109914 3.150545 2.265217 1.086103 3.367327 2.628763 1.780998 1.781878 0.000000 7.428451 6.587440 7.520747 8.718486 7.388348 8.676969 9.704232 7.222305 3.925261 4.162840 3.415137 5.121758 4.577611 2.105013 3.547171 4.166285 2.620618 1.087110 2.646933 3.003342 2.333386 3.598449 0.000000 6.688902 5.999924 7.051552 8.148468 7.072919 7.963115 9.168366 6.375938 3.412506 3.576608 2.680544 4.261600 4.357131 2.108512 2.280501 3.545571 2.640144 1.086872 3.371936 2.421509 2.936095 3.646397 1.781275 0.000000 5.639923 4.846928 5.866319 7.003851 5.867599 6.897211 8.016765 5.440677 2.253870 2.875763 2.709016 3.816645 3.465646 2.104089 2.854379 3.729267 3.359995 1.083943 2.652927 3.648570 3.601365 4.185571 1.794016 1.781812 0.000000 6.041859 4.867078 5.385177 6.712049 4.962972 7.066536 7.555068 6.262078 2.651364 2.601841 2.755852 3.689304 2.310989 2.107609 3.637673 3.301224 3.367816 2.623563 1.085756 4.189264 3.628043 3.645608 2.945178 3.623221 2.377693 0.000000 7.165579 5.908883 6.206959 7.570470 5.587899 8.095594 8.312216 7.485249 3.793857 3.056156 2.661859 3.911221 2.542666 2.109325 3.678444 2.573635 2.689177 3.376306 1.086462 3.656570 3.083236 2.429203 3.650154 4.193208 3.627469 1.785562 0.000000 7.741185 6.599698 7.137152 8.472712 6.669676 8.808738 9.308206 7.871662 4.174529 3.951128 3.413247 4.986602 3.743448 2.101055 4.172005 3.722244 2.599924 2.674874 1.086474 3.611180 2.377102 2.890006 2.424565 3.652444 3.038256 1.779919 1.780145 0.000000 2.152356 1.052230 2.159864 3.202923 2.553239 3.227947 4.231601 2.555197 1.657898 2.394614 3.811332 2.471871 2.746997 4.610098 4.112470 4.526872 6.017408 4.644388 4.703214 6.262170 6.703938 6.334080 5.539428 4.987992 3.809711 3.919772 5.025127 5.617440 0.000000 3.608158 3.364304 4.643450 5.393046 5.111371 4.886509 6.454013 3.134579 2.150522 2.946239 3.429402 3.035186 3.961884 4.124076 3.003987 4.389089 5.279659 3.597990 4.962293 5.107333 5.935044 5.921639 4.573575 3.366088 2.981336 4.537579 5.571639 5.722903 2.660197 0.000000 3.805916 3.722794 5.072924 5.751265 5.604667 5.115191 6.829533 3.149742 2.598777 3.717814 4.213022 4.019289 4.624759 4.567024 3.865448 5.254082 5.774381 3.710724 5.273060 5.668367 6.254964 6.531592 4.510178 3.560527 2.921281 4.732647 6.035970 5.882995 3.052667 1.173842 0.000000 3.872020 3.622506 4.744192 5.452353 5.173469 5.016908 6.453814 3.525452 2.653087 2.922373 3.260794 2.628055 3.987713 4.294352 2.664016 4.029733 5.271063 4.075159 5.276048 4.961210 6.078840 5.785011 5.127611 3.696721 3.696562 5.008647 5.710585 6.131114 3.044994 1.174558 2.311340 0.000000 C9H17N3O3 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 0 198.1146 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;30;2;6;14;9;31;32;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5164,.5207,-.2481;-2.5537,-.4223,-.2625;-3.1675,-1.6178,-.0196;-4.4969,-1.333,.1282;-2.6138,-2.5409,.0236;-4.7134,.0139,-.016;-5.3067,-2.0171,.3298;-3.2969,1.565,-.4112;.1172,-.0329,-.4641;.6046,-.8081,.5548;2.0058,-.4563,1.0235;0,-.7419,1.4834;.5881,-1.8839,.2993;3.0718,-.449,-.0635;2.0483,.5386,1.4652;2.3446,-1.1795,1.7654;4.4077,-.4688,.5968;2.9725,.7906,-.8934;2.9451,-1.6424,-.945;4.4751,.379,1.2728;5.1764,-.3983,-.1682;4.5138,-1.3973,1.1502;3.7795,.7767,-1.6217;3.0761,1.6522,-.239;2.0024,.7995,-1.3769;2.0114,-1.5753,-1.495;2.9628,-2.5385,-.3309;3.7843,-1.6478,-1.635;-1.5221,-.2733,-.4071;-.2472,1.987,.1779;-.3238,2.4946,-.8777;-.2562,1.87,1.3466; 1.0935317 0.2756591 0.2431825 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 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= 634 634 634 634 634 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -743.310870886191 -743.310870886 1 7.402993873931e+02 -3.824100549273e+03 1.296803336283e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763101960 LenY= 14762689154 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 9712 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.98D-14 1.01D-09 XBig12= 1.58D+02 5.63D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.98D-14 1.01D-09 XBig12= 5.40D+01 2.06D+00. 96 vectors produced by pass 2 Test12= 2.98D-14 1.01D-09 XBig12= 9.19D-01 1.06D-01. 96 vectors produced by pass 3 Test12= 2.98D-14 1.01D-09 XBig12= 9.34D-03 7.88D-03. 96 vectors produced by pass 4 Test12= 2.98D-14 1.01D-09 XBig12= 5.17D-05 5.54D-04. 95 vectors produced by pass 5 Test12= 2.98D-14 1.01D-09 XBig12= 2.52D-07 5.93D-05. 46 vectors produced by pass 6 Test12= 2.98D-14 1.01D-09 XBig12= 4.75D-10 1.23D-06. 7 vectors produced by pass 7 Test12= 2.98D-14 1.01D-09 XBig12= 9.86D-13 5.25D-08. 3 vectors produced by pass 8 Test12= 2.98D-14 1.01D-09 XBig12= 2.24D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 631 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.533 -4.384 207.571 -4.591 -8.913 171.701 228.648 -6.534 244.289 -7.446 -13.882 206.959 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT34302.200S 2024-09-25T00:10:21.000 -18.99512 -18.99357 -18.88800 -14.29776 -14.19707 -14.14611 -10.19360 -10.08939 -10.08764 -10.08638 -10.08230 -10.08105 -10.07567 -10.05723 -10.04666 -1.08317 -1.03646 -0.97675 -0.96212 -0.91081 -0.81940 -0.71605 -0.70357 -0.69930 -0.68994 -0.61016 -0.55331 -0.54896 -0.53830 -0.50636 -0.49865 -0.48327 -0.47795 -0.46725 -0.44528 -0.43904 -0.43836 -0.41192 -0.39951 -0.38994 -0.38886 -0.37987 -0.37809 -0.36645 -0.36145 -0.35902 -0.35751 -0.35647 -0.35208 -0.33742 -0.32015 -0.30220 -0.29211 -0.25061 -0.24164 -0.20136 -0.19247 -0.19038 0.01220 0.02172 0.03327 0.03514 0.03897 0.05891 0.06857 0.07216 0.07816 0.08045 0.08776 0.09418 0.10138 0.10581 0.11370 0.11711 0.12219 0.12719 0.13148 0.13619 0.13791 0.14958 0.15508 0.16010 0.16502 0.17211 0.17741 0.17979 0.19369 0.20203 0.21168 0.22740 0.23630 0.24342 0.24603 0.25222 0.25505 0.26028 0.26675 0.27829 0.28101 0.28454 0.28732 0.29557 0.30166 0.30687 0.31627 0.32661 0.33517 0.34498 0.34666 0.34931 0.35459 0.35965 0.36460 0.37770 0.38077 0.38533 0.39098 0.40088 0.40708 0.41204 0.41456 0.41769 0.42395 0.42763 0.43060 0.43712 0.43945 0.44320 0.44735 0.45308 0.45598 0.45836 0.46852 0.47292 0.47682 0.48027 0.48851 0.49567 0.50184 0.50752 0.51059 0.52262 0.52383 0.54573 0.54937 0.55348 0.57178 0.57988 0.59336 0.60056 0.60327 0.62299 0.64032 0.64773 0.65740 0.65828 0.66900 0.67364 0.68481 0.69574 0.69867 0.70520 0.71843 0.72185 0.73562 0.75846 0.77226 0.78854 0.79116 0.81198 0.83348 0.83696 0.84892 0.85685 0.85886 0.86865 0.87709 0.88468 0.89463 0.90906 0.91907 0.92864 0.94107 0.94507 0.97534 0.98041 0.98455 0.98577 1.00722 1.01542 1.02952 1.04099 1.05537 1.06952 1.07511 1.09616 1.09865 1.11840 1.13166 1.14067 1.15373 1.15669 1.16667 1.17054 1.18111 1.19309 1.20137 1.24328 1.25604 1.26630 1.28225 1.28695 1.31465 1.33571 1.36100 1.37233 1.38294 1.39068 1.40074 1.40363 1.40934 1.41309 1.41891 1.43948 1.46281 1.47743 1.47955 1.48813 1.49476 1.50713 1.51159 1.51602 1.52657 1.52825 1.53647 1.54456 1.55244 1.55844 1.56107 1.57161 1.57657 1.58115 1.58466 1.59419 1.59813 1.61154 1.61843 1.62384 1.63170 1.65088 1.65521 1.66890 1.67394 1.68420 1.70114 1.72060 1.73045 1.73837 1.75388 1.76629 1.76982 1.78507 1.79906 1.81983 1.82068 1.85658 1.87087 1.88152 1.88514 1.89660 1.92003 1.93236 1.95005 1.97056 1.97490 1.98439 1.98649 1.98917 2.01147 2.04071 2.05696 2.06305 2.07913 2.09032 2.10402 2.11829 2.12271 2.12793 2.14876 2.16008 2.18063 2.20963 2.22358 2.24516 2.24992 2.26849 2.27359 2.27751 2.29163 2.29396 2.30428 2.30780 2.33090 2.34102 2.35616 2.36217 2.36978 2.38926 2.39904 2.40446 2.41476 2.42367 2.44160 2.44343 2.45331 2.45565 2.49059 2.50095 2.51638 2.52162 2.53623 2.55341 2.56396 2.57323 2.58996 2.60304 2.60895 2.61274 2.63648 2.64448 2.65141 2.65783 2.66446 2.67507 2.68208 2.69114 2.70159 2.72136 2.73613 2.75201 2.76113 2.77625 2.79081 2.80130 2.81202 2.81947 2.82707 2.82738 2.84670 2.85365 2.85773 2.87077 2.87794 2.89770 2.90338 2.90684 2.91972 2.92648 2.93465 2.94435 2.94947 2.96110 2.97401 2.97992 2.98542 2.98967 3.00618 3.01159 3.02518 3.03567 3.04688 3.06961 3.07921 3.09400 3.10973 3.11202 3.12565 3.13301 3.14533 3.15404 3.16781 3.17209 3.18260 3.19825 3.21049 3.23008 3.25515 3.26162 3.27248 3.28463 3.29494 3.29952 3.30752 3.31800 3.33109 3.34147 3.36072 3.36758 3.37117 3.38362 3.39063 3.40282 3.41756 3.42225 3.43262 3.44106 3.45205 3.45271 3.47045 3.47663 3.48045 3.49309 3.50399 3.51826 3.52806 3.53809 3.54674 3.55587 3.56219 3.57347 3.57693 3.59806 3.60607 3.60699 3.61734 3.62904 3.65387 3.67033 3.70023 3.71073 3.71607 3.72313 3.73391 3.75763 3.77820 3.80016 3.81468 3.82659 3.85643 3.87102 3.87481 3.87668 3.89806 3.93418 3.94096 3.96589 3.97762 4.00648 4.02702 4.08313 4.09643 4.11527 4.17223 4.18470 4.19676 4.21766 4.23692 4.24920 4.25868 4.26669 4.29111 4.34029 4.34786 4.35581 4.36382 4.37037 4.39529 4.41710 4.43836 4.45008 4.51061 4.54609 4.60946 4.62603 4.64921 4.71106 4.73918 4.77859 4.80364 4.82064 4.85413 4.87274 4.88977 4.93638 4.96563 5.04158 5.06309 5.17291 5.19965 5.22443 5.24647 5.25247 5.25603 5.28465 5.29281 5.30324 5.31682 5.32902 5.33906 5.34593 5.34873 5.38063 5.40309 5.41191 5.42579 5.42657 5.43681 5.44305 5.44841 5.46416 5.50083 5.50995 5.56270 5.58927 5.61356 5.63114 5.67451 5.69122 5.73881 5.78357 5.79402 5.86068 5.86687 5.88761 5.95942 6.04078 6.07767 6.10191 6.12796 6.16273 6.19103 6.26011 6.30461 6.39093 6.44669 6.48562 6.49950 6.56638 6.62336 6.67392 6.72026 6.78567 6.92459 6.96625 7.07905 7.12989 7.18958 7.20761 7.23532 7.35066 7.60217 7.71261 22.49251 22.50407 22.53565 22.55516 22.61436 22.75700 22.93859 22.95540 24.02962 32.38352 32.59646 32.72939 44.17748 44.24569 44.30575 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 C N C C H N H H O C C H H N H H C C C H H H H H H H H H H C O O 0.374302 -0.451471 -0.015630 0.043281 0.132484 -0.736483 0.106286 0.135616 -0.822623 0.107079 -0.076131 0.044074 0.049604 0.143899 0.123023 0.099410 -0.133771 -0.198826 -0.186943 0.123215 0.117305 0.121577 0.120255 0.123034 0.133813 0.127204 0.130809 0.122440 0.316893 0.818818 -0.500518 -0.492026 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 9 10 11 14 17 18 19 30 31 32 C N C C N O C C N C C C C O O 0.509917 -0.134578 0.116855 0.149567 -0.736483 -0.822623 0.200757 0.146302 0.143899 0.228326 0.178277 0.193510 0.818818 -0.500518 -0.492026 -0.00000 8.14461279e+00 -2.11849740e+00 3.38377762e-01 2.01533097e+02 -4.38436830e+00 2.07571006e+02 -4.59110203e+00 -8.91300070e+00 1.71701337e+02 -160.2975 -9.4381 -0.0005 -0.0003 0.0009 6.2555 15.0823 21.0585 28.2839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -160.2942 17.7878 24.8234 39.6355 53.9528 66.4734 83.6475 98.2479 108.6356 135.0460 141.8555 223.7427 242.7375 289.4031 303.7573 331.7827 340.8848 356.6943 374.0833 425.2090 447.7480 453.5338 535.9471 578.2227 642.4004 684.7944 687.9731 723.1936 755.9628 835.6995 854.9021 867.6877 887.3951 914.8783 920.3822 960.0815 963.8911 997.1489 1061.9635 1072.5531 1082.0303 1086.1895 1118.4402 1122.4089 1154.4827 1157.4593 1182.7397 1220.3423 1227.0380 1255.8665 1283.2831 1292.2579 1304.0967 1321.9591 1340.8922 1358.2503 1386.6574 1409.5115 1418.8307 1433.1035 1456.7152 1458.8362 1470.0424 1470.8281 1472.3083 1482.3454 1489.5900 1490.0981 1493.1311 1501.4219 1519.7643 1598.5540 2259.9072 2800.1529 2881.5621 2920.3187 3078.4343 3080.5684 3083.5831 3087.9142 3151.0030 3192.0198 3199.3173 3202.2136 3202.9002 3206.6272 3218.0053 3234.3228 3239.4028 3268.6587 9.6018 4.5543 3.9450 5.2821 8.0275 4.4499 6.9468 5.2908 4.5633 5.9589 3.5158 3.7450 1.0770 1.5348 1.7290 1.4338 2.1579 2.5142 2.2941 2.5719 2.4408 2.0855 11.2254 2.3083 3.4087 5.0219 6.8039 3.0965 1.2314 1.3558 1.3847 2.5696 2.2711 6.0491 4.4471 2.5399 2.4198 2.2930 1.0736 1.2161 1.4447 1.4899 1.5195 1.9409 1.5302 2.1412 6.4117 1.6228 1.4360 1.7659 1.9341 1.8617 1.4058 4.6748 1.4320 3.4878 1.3605 1.2406 1.2009 1.1538 1.0844 1.1032 1.0515 1.0391 1.0795 1.0693 2.7087 1.0786 1.1276 1.0644 3.0110 1.7071 12.8673 1.1130 1.0711 1.0880 1.0510 1.0369 1.0335 1.0344 1.1077 1.1078 1.1078 1.1078 1.1083 1.1084 1.1075 1.0916 1.0963 1.1047 0.1454 0.0008 0.0014 0.0049 0.0138 0.0116 0.0286 0.0301 0.0317 0.0640 0.0417 0.1105 0.0374 0.0757 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