Gaussian 16 GINC-O0008 OSASU81 Checkingoptimization ES64L-G16RevA.03 22-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 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 FOpt #popt freq scrf=(smd,solvent=ethanol,iterative) def2tzvp m06l 198.1146 0 1 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:3.0252,.7884,-.4883;2.0512,.3325,.3216;2.4047,-.9386,.6747;3.5978,-1.1893,.0529;1.7894,-1.5379,1.3262;3.9874,-.0981,-.6807;4.1959,-2.0869,.0921;2.9953,1.7786,-.9177;-.1901,1.5314,.9508;-.856,1.7178,-.2228;-2.2445,1.099,-.3009;-1.0578,2.7861,-.4588;-.2873,1.362,-1.1105;-2.3042,-.4124,-.1139;-2.9058,1.5023,.4664;-2.6881,1.2887,-1.2791;-3.649,-.8824,-.5503;-2.1169,-.7737,1.3237;-1.2637,-1.0937,-.9318;-4.4056,-.341,.0107;-3.7291,-1.9483,-.3528;-3.7619,-.6883,-1.6131;-2.148,-1.8568,1.4112;-2.9263,-.3303,1.897;-1.1641,-.3689,1.6496;-.2819,-.8343,-.5484;-1.362,-.7752,-1.9658;-1.4178,-2.1666,-.8564;1.2156,.8091,.5889;5.2008,.0522,-1.4968;6.026,-.8944,-1.5775;5.4143,1.1276,-2.1146; g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.33533777/Gau-29169.inp" -scrdir="/tmp/slurmtmp.33533777/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol,iterative) def2tzvp m06l 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=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53,140=2/1,2,3 4//1 5/5=2,38=5,53=4/2 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=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53,140=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 7//1,2,3,16 1/18=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 Checking optimization 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 -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/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 6 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 30 10 29 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3462 1.3224 1.0797 1.3658 0.9984 1.3686 1.0781 1.3714 1.0793 1.47 1.3622 1.6214 1.5221 1.1125 1.1127 1.5242 1.0903 1.0907 1.4899 1.494 1.4885 1.0864 1.0869 1.0863 1.0871 1.0864 1.0853 1.0855 1.0864 1.0865 1.2584 1.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 10 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 6 6 31 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 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 30 30 29 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 32 112.7603 121.9945 125.2452 106.4677 127.2188 126.2773 106.1821 121.7261 132.0916 110.1761 128.2373 121.5865 104.4134 127.7933 127.7933 107.0051 115.7526 113.7586 113.1875 102.3557 107.1794 103.3267 115.6335 111.5232 110.2622 104.8703 105.46 108.6696 108.1964 110.6653 111.0414 108.5871 109.0 109.2945 108.6675 108.8205 108.9062 110.0956 110.1064 110.2054 108.3498 108.3991 107.9894 110.0501 111.8721 110.079 109.1947 108.9995 108.3402 110.362 109.858 110.0472 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 -1 -2 176.5447 estimate D2E/DX2|estimate D2E/DX2 180.9734 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 2 8 8 1 1 29 29 1 3 2 2 5 5 3 3 7 7 1 1 4 4 29 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 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 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 6 6 3 3 3 3 9 9 4 4 4 4 6 6 6 6 30 30 30 30 10 10 10 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 30 4 30 4 5 4 5 10 10 6 7 6 7 1 30 1 30 31 32 31 32 11 12 13 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 -0.2037 -178.1108 179.9013 1.9942 0.1183 -179.8817 -179.9908 0.0092 0.1979 -179.9839 178.1306 -2.0512 60.3224 -113.9257 -0.1341 179.7622 -179.9257 -0.0294 0.0139 -179.9861 -179.8905 0.1095 180.0 0.0 0.0 -180.0 123.1719 -118.6688 -1.1183 -59.6592 60.0251 -179.1515 176.0363 -64.2794 56.544 67.6929 -172.6227 -51.7994 -166.1298 75.0161 -46.5495 70.6103 -48.2438 -169.8093 -44.0397 -162.8938 75.5407 -55.9789 -175.8665 63.9721 64.1848 -55.7029 -175.8643 -176.8364 63.276 -56.8854 -178.9859 61.6079 -57.6288 62.3969 -57.0093 -176.246 -56.3966 -175.8028 64.9605 66.8079 -53.8245 -173.5659 -174.0928 65.2748 -54.4666 -55.5563 -176.1888 64.0698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1022.7236108537 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. local minimum Step number 105 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00131 0.00266 0.00340 0.00486 0.00527 0.00635 0.00728 0.01396 0.01615 0.01679 0.01914 0.02105 0.02258 0.02549 0.03686 0.03775 0.04170 0.04516 0.04853 0.05009 0.05113 0.05707 0.05903 0.06022 0.06086 0.06154 0.06200 0.06314 0.06471 0.07130 0.08458 0.10099 0.11541 0.12329 0.12542 0.13364 0.14467 0.14716 0.15039 0.15746 0.15931 0.16055 0.16174 0.16229 0.16571 0.16593 0.16811 0.17224 0.17345 0.18461 0.21252 0.22347 0.22806 0.24062 0.25330 0.26398 0.27528 0.30255 0.31777 0.32506 0.32728 0.33505 0.34481 0.34612 0.34852 0.35100 0.35163 0.35234 0.35282 0.35316 0.35329 0.35491 0.35836 0.36234 0.36639 0.36954 0.37193 0.38093 0.41926 0.43960 0.45762 0.49781 0.52261 0.52995 0.55767 0.57268 0.61943 0.81547 0.93500 -1.07503764e-05 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 2.48847 2.55629 2.03693 2.60321 3.42774 2.57196 2.03848 2.59473 2.03273 2.81444 2.66259 1.86676 2.85113 2.06914 2.06739 2.87161 2.05905 2.05866 2.82188 2.82210 2.81825 2.05262 2.05279 2.05255 2.05359 2.05242 2.04657 2.05172 2.05309 2.05276 2.33361 2.33484 1.95215 2.20212 2.12891 1.83683 2.10443 2.26979 1.92008 2.12183 2.24126 1.85023 2.31543 2.11750 1.86549 2.20559 2.21208 1.87293 1.99786 1.90055 1.94130 1.83022 1.93491 1.84930 2.04284 1.93728 1.90334 1.84191 1.83802 1.89339 1.87493 1.94497 1.94120 1.89134 1.90000 1.90996 1.89666 1.89523 1.89938 1.92312 1.92444 1.92437 1.88730 1.89738 1.90814 1.92409 1.92346 1.92285 1.91007 1.89984 1.88829 1.92876 1.91341 1.92292 1.99075 1.98965 2.30278 2.95738 3.22638 -0.00012 -2.78088 3.13632 0.35555 -0.00014 3.13494 -3.13682 -0.00174 0.00034 3.13604 2.73360 -0.41388 0.74097 -1.84653 -0.00042 3.13376 -3.13561 -0.00144 0.00034 -3.13471 -3.13487 0.01327 -3.13030 0.00946 0.00351 -3.13991 1.89559 -2.34595 -0.31436 -1.25120 0.86415 2.94913 2.95041 -1.21744 0.86754 0.96204 3.07739 -1.12082 -3.00578 1.20821 -0.92819 1.11284 -0.95637 -3.09276 -0.88838 -2.95759 1.18920 -1.00687 -3.09890 1.08917 1.09660 -0.99542 -3.09054 -3.11072 1.08044 -1.01468 3.07625 0.98724 -1.11250 1.01690 -1.07211 3.11133 -1.05266 3.14151 1.04177 1.18455 -0.92506 -3.01463 -3.03611 1.13746 -0.95210 -0.97194 -3.08155 1.11206 -0.00001 0.00001 -0.00003 -0.00004 -0.00014 -0.00007 0.00000 -0.00003 0.00001 0.00006 -0.00019 -0.00013 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-0.00003 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00005 0.00012 0.00012 0.00011 0.00010 0.00011 0.00010 0.00013 0.00014 0.00012 0.00004 0.00004 0.00006 0.00002 0.00002 0.00004 0.00003 0.00003 0.00005 0.00012 0.00010 0.00013 0.00014 0.00012 0.00015 0.00014 0.00012 0.00015 2.48846 2.55629 2.03693 2.60321 3.42765 2.57196 2.03848 2.59473 2.03273 2.81444 2.66258 1.86676 2.85113 2.06914 2.06739 2.87158 2.05905 2.05867 2.82189 2.82208 2.81826 2.05262 2.05279 2.05255 2.05359 2.05242 2.04657 2.05172 2.05309 2.05277 2.33360 2.33483 1.95215 2.20210 2.12893 1.83683 2.10455 2.26976 1.92007 2.12183 2.24126 1.85023 2.31543 2.11750 1.86549 2.20562 2.21206 1.87291 1.99787 1.90056 1.94130 1.83022 1.93489 1.84930 2.04283 1.93728 1.90331 1.84192 1.83805 1.89340 1.87497 1.94494 1.94119 1.89133 1.89997 1.91000 1.89666 1.89522 1.89937 1.92313 1.92444 1.92439 1.88731 1.89737 1.90814 1.92409 1.92347 1.92284 1.91009 1.89981 1.88828 1.92878 1.91341 1.92291 1.99074 1.98965 2.30279 2.95742 3.22657 -0.00010 -2.78104 3.13634 0.35541 -0.00014 3.13497 -3.13684 -0.00173 0.00032 3.13602 2.73381 -0.41368 0.74096 -1.84677 -0.00040 3.13377 -3.13559 -0.00142 0.00033 -3.13475 -3.13488 0.01323 -3.13023 0.00952 0.00362 -3.13981 1.89558 -2.34596 -0.31435 -1.25123 0.86412 2.94909 2.95036 -1.21748 0.86749 0.96200 3.07735 -1.12087 -3.00579 1.20820 -0.92822 1.11283 -0.95637 -3.09279 -0.88842 -2.95762 1.18915 -1.00675 -3.09877 1.08928 1.09671 -0.99531 -3.09045 -3.11059 1.08058 -1.01455 3.07629 0.98729 -1.11244 1.01691 -1.07209 3.11137 -1.05263 3.14155 1.04182 1.18467 -0.92496 -3.01450 -3.03597 1.13759 -0.95196 -0.97180 -3.08143 1.11221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000058 0.000666 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.453956e-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 1 1 1 2 2 3 3 4 4 6 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 30 10 29 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3168 1.3527 1.0779 1.3776 1.8139 1.361 1.0787 1.3731 1.0757 1.4893 1.409 0.9878 1.5088 1.0949 1.094 1.5196 1.0896 1.0894 1.4933 1.4934 1.4914 1.0862 1.0863 1.0862 1.0867 1.0861 1.083 1.0857 1.0864 1.0863 1.2349 1.2355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002 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 1 4 10 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 6 6 31 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 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 30 30 29 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 32 111.8497 126.1722 121.9775 105.2429 120.5751 130.0495 110.0122 121.5719 128.4148 106.0104 132.6645 121.3238 106.8848 126.3711 126.743 107.3109 114.4688 108.8936 111.2282 104.8642 110.8623 105.9569 117.046 110.9981 109.0531 105.5335 105.3107 108.4835 107.4256 111.4383 111.2226 108.3655 108.8618 109.4329 108.6707 108.5889 108.8263 110.1869 110.2621 110.2583 108.1345 108.7118 109.3286 110.2424 110.2059 110.1713 109.4391 108.8526 108.1909 110.5097 109.6306 110.1749 114.0618 113.9984 131.9397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A56 2 29 9 19 -1 169.4455 -DE/DX|=|-0.0002 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 6 6 8 8 2 2 8 8 1 1 29 29 1 3 2 2 5 5 3 3 7 7 1 1 4 4 29 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 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 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 6 6 3 3 3 3 9 9 4 4 4 4 6 6 6 6 30 30 30 30 10 10 10 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 30 4 30 4 5 4 5 10 10 6 7 6 7 1 30 1 30 31 32 31 32 11 12 13 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 -0.0068 -159.333 179.6977 20.3715 -0.0079 179.6188 -179.7266 -0.1 0.0193 179.6821 156.6235 -23.7137 42.4545 -105.7983 -0.0241 179.551 -179.6574 -0.0823 0.0193 -179.6056 -179.615 0.7601 -179.3529 0.5421 0.2013 -179.9037 108.6093 -134.4132 -18.0112 -71.6883 49.5119 168.9724 169.0459 -69.7539 49.7066 55.1211 176.3212 -64.2182 -172.2182 69.2251 -53.1813 63.7609 -54.7958 -177.2022 -50.9005 -169.4572 68.1364 -57.6893 -177.5538 62.4048 62.8308 -57.0336 -177.0751 -178.2309 61.9047 -58.1367 176.2562 56.5649 -63.7415 58.2638 -61.4275 178.2662 -60.3131 179.9955 59.6892 67.8696 -53.002 -172.7255 -173.9565 65.1719 -54.5516 -55.6883 -176.5599 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-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 = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None Iterative solution Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 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 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6.862275 6.406755 6.905593 7.441689 6.600284 5.003539 4.036175 2.657585 4.527059 4.214764 2.111020 3.023965 2.274579 1.086160 3.366323 2.631850 1.782339 1.782372 0.000000 5.063669 4.166194 3.837291 4.666690 3.421339 5.359456 5.118078 5.779229 4.084282 4.144850 3.417668 5.152450 4.360316 2.102716 3.603000 4.170937 2.614402 1.086715 2.650380 2.984956 2.331275 3.596337 0.000000 5.514450 4.469328 4.574050 5.679389 4.142646 6.185023 6.343766 6.039734 3.252314 3.476872 2.683684 4.293439 4.121857 2.109619 2.358512 3.603719 2.649338 1.086092 3.375773 2.423565 2.956373 3.650687 1.782491 0.000000 3.801350 2.727825 2.833165 3.962117 2.578795 4.444625 4.718630 4.441642 2.434802 2.858299 2.749712 3.900582 3.141371 2.115122 3.011690 3.744896 3.367717 1.082998 2.661731 3.653391 3.601266 4.195414 1.779559 1.778673 0.000000 2.835759 2.642385 2.969303 3.352342 3.469425 3.271886 4.108188 3.269802 3.239617 2.734367 2.781260 3.720421 2.176424 2.116764 3.715969 3.219365 3.372948 2.631803 1.085723 4.197374 3.618875 3.652554 2.949605 3.631303 2.393557 0.000000 4.350390 4.355946 4.744563 4.982454 5.190140 4.742012 5.611560 4.484506 4.228010 3.187428 2.652328 3.872809 2.715455 2.109893 3.649262 2.454978 2.690773 3.376899 1.086449 3.661017 3.074577 2.434045 3.653313 4.194928 3.637496 1.784864 0.000000 4.436216 4.171495 4.030403 4.257430 4.232471 4.505647 4.666785 4.964418 4.617810 4.043307 3.411560 4.984844 3.713247 2.101338 4.179837 3.650999 2.592547 2.679118 1.086276 3.601665 2.357632 2.888526 2.430571 3.658741 3.040404 1.775172 1.781692 0.000000 2.730246 1.813884 2.898872 3.985749 3.178800 3.899781 5.014242 2.986275 0.987847 1.946634 3.003447 2.750146 2.122768 3.355467 3.413352 3.900044 4.812623 3.093392 3.579272 5.083075 5.356657 5.326958 3.943393 3.509773 2.200258 2.849619 4.186827 4.366955 0.000000 2.537214 3.646164 3.636596 2.559326 4.659411 1.489336 2.836600 2.821185 6.078000 5.994706 6.777717 6.692610 5.039756 6.383695 7.722412 7.109734 7.592746 6.520343 5.180565 8.463380 7.637654 7.740161 6.594081 7.519491 5.826189 4.273121 5.403207 5.331195 5.230292 0.000000 3.567372 4.485767 4.118684 2.814370 5.013374 2.289719 2.600435 4.013294 7.052141 6.998720 7.639031 7.770019 6.072706 7.044728 8.572821 7.980188 8.150411 7.089845 5.781465 9.062868 8.038693 8.329586 6.982699 8.122774 6.455925 4.969656 6.058463 5.708319 6.173153 1.234892 0.000000 2.794331 4.085582 4.444011 3.589276 5.514889 2.289431 4.028363 2.582372 6.168737 5.946960 6.862291 6.468508 4.924160 6.709656 7.843062 7.072521 7.931306 7.039367 5.522845 8.789044 8.116362 7.950895 7.260370 7.999724 6.351073 4.632665 5.544759 5.854717 5.417786 1.235543 2.256326 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:-1.6328,1.0165,.0057;-.7434,1.0935,-.9624;-1.0902,.1011,-1.8526;-2.1907,-.5627,-1.4046;-.5291,-.0663,-2.7585;-2.5316,.0297,-.2137;-2.7628,-1.3801,-1.8065;-1.6725,1.6399,.8841;1.7415,2.219,-.3836;1.9915,1.6256,.8696;3.0493,.5499,.8518;2.3787,2.389,1.5524;1.0676,1.2561,1.3243;2.6842,-.7672,.1876;3.9482,.8946,.3417;3.3115,.292,1.8772;3.7958,-1.7272,.4572;2.5443,-.6125,-1.2911;1.4199,-1.3233,.7501;4.7204,-1.305,.0742;3.5743,-2.6637,-.0466;3.8701,-1.8853,1.5292;2.35,-1.5932,-1.7169;3.4704,-.2072,-1.6882;1.7212,.058,-1.5051;.5876,-.686,.4673;1.5095,-1.3747,1.8317;1.2742,-2.318,.3386;.8542,1.9065,-.6851;-3.6668,-.3445,.6747;-4.3406,-1.2921,.2587;-3.7584,.3498,1.6926; 1.0093920 0.2800309 0.2693262 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= 632 631 632 632 632 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= 636 636 636 636 636 MxSgAt= 32 MxSgA2= 32. 1 9.91644247e+00 -2.85525527e+00 4.67015291e-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 -0.029912023 0.038378794 0.001250618 0.075441867 -0.023973321 -0.033966541 0.015557167 -0.001173340 -0.008722725 0.000862110 -0.032089474 0.014029080 0.002814949 -0.000994109 -0.001309947 -0.015091591 -0.009206504 0.013530592 0.000404829 0.002954444 -0.001529919 0.002854367 -0.002075814 -0.000870789 0.002535764 -0.001696290 -0.000851387 0.000457762 -0.000219439 0.001059371 -0.000146782 0.000158287 -0.000289379 -0.000066803 0.000077608 -0.000137595 -0.000215574 0.000055686 -0.000581221 0.000306404 0.000053397 0.000019611 0.000073083 0.000092371 0.000022273 -0.000001418 -0.000017355 0.000069922 0.000035992 -0.000185049 -0.000229331 -0.000132559 -0.000101217 0.000155692 -0.000185525 0.000097395 0.000028471 -0.000000650 -0.000057470 -0.000018918 -0.000010014 0.000097346 0.000018116 -0.000068065 -0.000073068 0.000030085 -0.000088216 -0.000041152 -0.000043410 -0.000005436 -0.000030077 0.000071952 0.000134620 -0.000002845 -0.000171598 -0.000992081 -0.000394755 -0.000245828 0.000038168 -0.000018708 -0.000018693 0.000057961 -0.000028999 0.000024832 -0.045967575 0.030041269 0.013568349 0.070035314 0.009553105 -0.047210247 -0.039887939 -0.004666119 0.026490116 -0.038838106 -0.004514595 0.025828449 0.075441867 0.016713019 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -743.326621962242 -743.327321927183 -0.000699964941 -743.327322921030 -0.000000993847 -743.327323874196 -0.000000953166 -743.327324733479 -0.000000859283 -743.327324747722 -0.000000014243 -743.327324745487 0.000000002235 -743.327324789506 -0.000000044019 -743.327324830855 -0.000000041349 -743.327324792956 0.000000037900 -743.327324745017 0.000000047939 -743.327324743950 0.000000001066 -743.327324750373 -0.000000006422 -743.327324750 13 7.402754199789e+02 -3.845143904487e+03 1.306574035289e+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) PT485392.500S 2024-09-22T08:48:04.000 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 0.364620 -0.373696 0.025688 0.029957 0.174613 -0.297654 0.163161 0.197376 -0.938592 0.102202 0.017064 0.006128 0.020986 0.135320 0.093700 0.087506 -0.134599 -0.181701 -0.180872 0.122603 0.116708 0.121004 0.113637 0.120501 0.119288 0.098357 0.136435 0.128731 0.300108 0.818818 -0.751958 -0.755441 -0.00000 -18.95280 -18.91802 -18.91762 -14.30524 -14.21931 -14.16615 -10.16541 -10.09923 -10.09893 -10.09568 -10.09274 -10.09167 -10.08978 -10.06708 -10.05995 -1.02807 -0.99183 -0.97794 -0.96928 -0.93877 -0.83603 -0.73780 -0.70772 -0.70564 -0.70426 -0.63085 -0.59003 -0.57003 -0.55338 -0.52407 -0.49603 -0.48842 -0.47531 -0.46853 -0.44525 -0.42467 -0.41349 -0.40560 -0.39998 -0.39581 -0.39516 -0.37418 -0.37295 -0.37148 -0.37066 -0.36433 -0.36362 -0.36302 -0.35837 -0.35262 -0.30502 -0.26578 -0.26132 -0.24213 -0.24034 -0.23717 -0.21823 -0.21313 -0.02546 0.02293 0.02739 0.05421 0.06467 0.06761 0.06910 0.07755 0.07971 0.08051 0.08968 0.09449 0.10588 0.10970 0.11679 0.11847 0.12063 0.12486 0.13065 0.13777 0.14044 0.14962 0.15857 0.15921 0.16228 0.16637 0.18749 0.19175 0.19829 0.20126 0.21767 0.22567 0.23390 0.23816 0.24218 0.25020 0.25240 0.26295 0.26895 0.27774 0.28262 0.28753 0.29224 0.29829 0.31307 0.31916 0.32492 0.33621 0.33766 0.34203 0.35020 0.35093 0.36299 0.36939 0.37132 0.37843 0.38769 0.39042 0.39208 0.39896 0.40155 0.40996 0.41323 0.41483 0.42402 0.42726 0.42988 0.43229 0.43777 0.44019 0.44715 0.45193 0.45855 0.46330 0.46592 0.47568 0.48399 0.49566 0.49823 0.50526 0.50676 0.51073 0.52275 0.53086 0.54487 0.55267 0.55869 0.57153 0.58041 0.59241 0.60558 0.60706 0.61679 0.63001 0.64619 0.64962 0.65789 0.67320 0.67917 0.68325 0.69715 0.70305 0.70842 0.71184 0.72732 0.73254 0.74140 0.76062 0.76436 0.76695 0.78495 0.78970 0.80451 0.80976 0.83882 0.84757 0.85474 0.86312 0.87041 0.87578 0.88689 0.89008 0.89582 0.91872 0.93358 0.94236 0.95239 0.95449 0.96229 0.98332 0.99488 1.00223 1.01844 1.03528 1.04340 1.05620 1.07163 1.08840 1.09928 1.10803 1.12416 1.13094 1.14768 1.15451 1.17090 1.17653 1.18824 1.20171 1.21624 1.22409 1.23620 1.25211 1.27305 1.29367 1.36450 1.36785 1.38234 1.38411 1.38894 1.39907 1.40460 1.41289 1.42183 1.43014 1.43667 1.44292 1.45683 1.47553 1.48832 1.49317 1.50293 1.51525 1.51799 1.52348 1.52809 1.53320 1.54263 1.55171 1.56268 1.57154 1.57385 1.57954 1.58541 1.59680 1.60195 1.61306 1.61585 1.62981 1.64630 1.65887 1.66758 1.68087 1.69007 1.69911 1.70632 1.71371 1.73284 1.74101 1.75427 1.77103 1.77739 1.79292 1.80479 1.81493 1.82567 1.84176 1.86185 1.86571 1.89328 1.90603 1.92077 1.92557 1.93371 1.94799 1.96831 1.97986 1.99987 2.00802 2.02651 2.03057 2.04771 2.05670 2.08028 2.08653 2.09484 2.11146 2.12691 2.13759 2.14288 2.15631 2.16884 2.19076 2.19574 2.21735 2.23364 2.24512 2.25841 2.27296 2.27519 2.29370 2.29695 2.31022 2.31978 2.32531 2.33467 2.36212 2.37253 2.38459 2.38898 2.39856 2.41055 2.41593 2.42395 2.43071 2.44251 2.44996 2.45967 2.47068 2.47235 2.49482 2.50600 2.51897 2.52492 2.53730 2.55075 2.56251 2.57165 2.59209 2.59765 2.61630 2.62473 2.63292 2.64810 2.66164 2.66955 2.67374 2.69033 2.69185 2.70152 2.70786 2.72474 2.72948 2.74879 2.76529 2.77042 2.77665 2.79378 2.81371 2.81839 2.84162 2.84855 2.85851 2.86387 2.87142 2.88613 2.89851 2.90109 2.91940 2.92417 2.94102 2.95466 2.96184 2.96385 2.97044 2.98838 3.00983 3.01473 3.02382 3.03192 3.03885 3.06086 3.06270 3.06940 3.08024 3.08821 3.09769 3.11355 3.12847 3.13299 3.14396 3.16420 3.16976 3.18171 3.20581 3.21617 3.23820 3.24694 3.25967 3.26900 3.28269 3.28713 3.29606 3.30534 3.31853 3.33105 3.34233 3.34897 3.35337 3.36061 3.36739 3.37468 3.38362 3.38855 3.39942 3.41206 3.42753 3.43213 3.45508 3.45896 3.47380 3.47873 3.48618 3.49261 3.50403 3.51411 3.51899 3.52595 3.54304 3.55575 3.55804 3.57656 3.58193 3.59837 3.60817 3.63865 3.64430 3.65283 3.65874 3.67493 3.67650 3.68517 3.70143 3.71100 3.73337 3.74200 3.78690 3.80341 3.82725 3.83702 3.85987 3.86196 3.86532 3.89029 3.90380 3.93511 3.97193 3.98646 4.00599 4.02958 4.04720 4.11344 4.12045 4.15598 4.17610 4.18366 4.19193 4.20077 4.22592 4.22796 4.24446 4.26512 4.30636 4.31538 4.33129 4.35393 4.35734 4.37101 4.40024 4.41400 4.41787 4.42821 4.44979 4.47618 4.50258 4.53423 4.60508 4.64311 4.66166 4.70988 4.77950 4.80571 4.81600 4.89011 4.91051 4.94390 4.96734 5.04459 5.08700 5.11239 5.17463 5.18699 5.23955 5.29575 5.30368 5.31056 5.32318 5.33002 5.33051 5.33990 5.35915 5.36997 5.37544 5.39125 5.40571 5.41529 5.43975 5.45213 5.46454 5.48004 5.48953 5.50501 5.51621 5.53892 5.58289 5.60651 5.62735 5.65995 5.66363 5.71724 5.77093 5.77895 5.78334 5.83157 5.86375 5.89822 5.95265 5.96433 5.98909 6.03456 6.06019 6.10443 6.14332 6.25864 6.29296 6.31039 6.32944 6.48017 6.51879 6.55726 6.60594 6.61665 6.62766 6.66259 6.89415 6.93252 6.97647 7.00479 7.05890 7.14519 7.18047 7.32695 7.37191 7.40953 7.62156 22.50009 22.52446 22.54218 22.55978 22.58015 22.63891 22.96385 23.06711 23.77452 32.51937 32.70063 33.04673 44.05774 44.06628 44.12575 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 0.347483 -0.724014 -0.002357 0.021652 0.117077 -0.313579 0.144351 0.153790 -0.656448 0.035945 0.015812 0.065194 0.109607 0.133402 0.110273 0.109017 -0.136772 -0.188448 -0.173378 0.126001 0.122662 0.125294 0.127213 0.132861 0.102075 0.094705 0.136733 0.136961 0.402585 0.842718 -0.758159 -0.760257 -0.00000 1.01095276e+01 -1.91090765e+00 -6.19983002e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 25.6959 -4.8570 -1.5758 26.1983 -121.1454 -93.9659 -89.5902 -24.8113 23.2707 4.6857 -19.5782 7.6013 11.9769 -24.8113 23.2707 4.6857 442.3031 -31.0483 -12.7722 34.6606 7.8594 -55.4694 53.4562 -10.8179 12.4242 4.0810 -4822.7313 -845.6792 -656.3080 -363.2520 331.6053 -108.0006 29.5044 63.8680 1.5009 -853.9648 -858.4181 -237.4447 9.6517 30.4751 13.0759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -743.3273248 2.264E-10 6.202E-5 -3.0045134,6.1943895,-3.1898761,11.379782,24.2338142,-8.2299325 C01 [X(C9H17N3O3)] -10.0863302 -1.0111087 1.8660377 -0.000015315 -0.000053020 -0.000020141 -0.000069269 0.000182078 0.000006789 0.000046317 -0.000012466 -0.000064628 -0.000058244 0.000090414 -0.000002081 -0.000017708 0.000000350 -0.000010531 -0.000022337 -0.000070877 0.000056065 0.000008162 -0.000008456 0.000027919 -0.000005338 -0.000022168 0.000009521 0.000014797 -0.000019950 -0.000148498 0.000075879 0.000079315 0.000233022 -0.000030833 -0.000020561 0.000137375 -0.000027176 0.000000413 -0.000008836 -0.000024553 -0.000051740 -0.000029485 0.000004731 0.000052501 -0.000030732 0.000025512 0.000032697 0.000002254 -0.000022220 0.000064539 -0.000024686 0.000088461 0.000032004 -0.000004094 -0.000000990 -0.000058026 0.000005899 -0.000084217 -0.000150153 0.000018347 0.000032866 -0.000015300 0.000030229 -0.000001786 -0.000014102 -0.000023360 0.000021427 -0.000010723 -0.000046498 -0.000028631 -0.000033816 -0.000042656 -0.000032665 -0.000055849 0.000022323 0.000000483 0.000079469 -0.000058320 0.000098147 -0.000004560 0.000036523 0.000014215 0.000004845 -0.000026155 -0.000009103 -0.000003398 -0.000016176 -0.000011589 -0.000067603 0.000035446 -0.000027815 0.000006763 0.000186073 0.000044380 -0.000075086 -0.000119953 0.000014411 0.000122466 -0.000130955 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:2.6362,.7454,-.3054;1.9211,.5466,.7823;2.2296,-.7326,1.1898;3.1322,-1.2884,.3361;1.7865,-1.1665,2.0725;3.3871,-.3353,-.6188;3.6178,-2.248,.3121;2.6475,1.6415,-.9044;-.4081,2.0423,1.1207;-.9297,1.9796,-.1867;-2.1325,1.0814,-.3373;-1.2842,2.9746,-.4751;-.1532,1.7155,-.9108;-1.8912,-.4165,-.253;-2.8806,1.2998,.4243;-2.579,1.2462,-1.3172;-3.1698,-1.0966,-.617;-1.5149,-.8318,1.1312;-.828,-.8465,-1.2064;-3.949,-.7573,.0595;-3.0309,-2.1697,-.5207;-3.4236,-.8407,-1.6416;-1.4209,-1.9143,1.1458;-2.2962,-.5132,1.8151;-.5725,-.3708,1.4;.128,-.4426,-.8876;-1.081,-.487,-2.1999;-.7859,-1.932,-1.2002;.4517,1.5559,1.1177;4.3061,-.4645,-1.7836;4.872,-1.5595,-1.8594;4.3591,.5435,-2.4961; Gaussian 16 GINC-O0008 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:2.6362,.7454,-.3054;1.9211,.5466,.7823;2.2296,-.7326,1.1898;3.1322,-1.2884,.3361;1.7865,-1.1665,2.0725;3.3871,-.3353,-.6188;3.6178,-2.248,.3121;2.6475,1.6415,-.9044;-.4081,2.0423,1.1207;-.9297,1.9796,-.1867;-2.1325,1.0814,-.3373;-1.2842,2.9746,-.4751;-.1532,1.7155,-.9108;-1.8912,-.4165,-.253;-2.8806,1.2998,.4243;-2.579,1.2462,-1.3172;-3.1698,-1.0966,-.617;-1.5149,-.8318,1.1312;-.828,-.8465,-1.2064;-3.949,-.7573,.0595;-3.0309,-2.1697,-.5207;-3.4236,-.8407,-1.6416;-1.4209,-1.9143,1.1458;-2.2962,-.5132,1.8151;-.5725,-.3708,1.4;.128,-.4426,-.8876;-1.081,-.487,-2.1999;-.7859,-1.932,-1.2002;.4517,1.5559,1.1177;4.3061,-.4645,-1.7836;4.872,-1.5595,-1.8594;4.3591,.5435,-2.4961; 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 6 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 30 10 29 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3168 1.3527 1.0779 1.3776 1.8139 1.361 1.0787 1.3731 1.0757 1.4893 1.409 0.9878 1.5088 1.0949 1.094 1.5196 1.0896 1.0894 1.4933 1.4934 1.4914 1.0862 1.0863 1.0862 1.0867 1.0861 1.083 1.0857 1.0864 1.0863 1.2349 1.2355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 4 10 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 6 6 31 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 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 30 30 29 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 32 111.8497 126.1722 121.9775 105.2429 120.5751 130.0495 110.0122 121.5719 128.4148 106.0104 132.6645 121.3238 106.8848 126.3711 126.743 107.3109 114.4688 108.8936 111.2282 104.8642 110.8623 105.9569 117.046 110.9981 109.0531 105.5335 105.3107 108.4835 107.4256 111.4383 111.2226 108.3655 108.8618 109.4329 108.6707 108.5889 108.8263 110.1869 110.2621 110.2583 108.1345 108.7118 109.3286 110.2424 110.2059 110.1713 109.4391 108.8526 108.1909 110.5097 109.6306 110.1749 114.0618 113.9984 131.9397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 -1 -2 169.4455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.858 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 2 8 8 1 1 29 29 1 3 2 2 5 5 3 3 7 7 1 1 4 4 29 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 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 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 6 6 3 3 3 3 9 9 4 4 4 4 6 6 6 6 30 30 30 30 10 10 10 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 30 4 30 4 5 4 5 10 10 6 7 6 7 1 30 1 30 31 32 31 32 11 12 13 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 -0.0068 -159.333 179.6977 20.3715 -0.0079 179.6188 -179.7266 -0.1 0.0193 179.6821 156.6235 -23.7137 42.4545 -105.7983 -0.0241 179.551 -179.6574 -0.0823 0.0193 -179.6056 -179.615 0.7601 -179.3529 0.5421 0.2013 -179.9037 108.6093 -134.4132 -18.0112 -71.6883 49.5119 168.9724 169.0459 -69.7539 49.7066 55.1211 176.3212 -64.2182 -172.2182 69.2251 -53.1813 63.7609 -54.7958 -177.2022 -50.9005 -169.4572 68.1364 -57.6893 -177.5538 62.4048 62.8308 -57.0336 -177.0751 -178.2309 61.9047 -58.1367 176.2562 56.5649 -63.7415 58.2638 -61.4275 178.2662 -60.3131 179.9955 59.6892 67.8696 -53.002 -172.7255 -173.9565 65.1719 -54.5516 -55.6883 -176.5599 63.7166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00149 0.00184 0.00292 0.00416 0.00504 0.00552 0.00605 0.00675 0.00897 0.01176 0.01390 0.01581 0.01729 0.02184 0.03458 0.03660 0.03954 0.04331 0.04504 0.04562 0.04578 0.04606 0.04655 0.04674 0.04868 0.05008 0.05267 0.05362 0.05596 0.06400 0.07474 0.08775 0.09484 0.10393 0.10502 0.10997 0.11950 0.12421 0.12488 0.12575 0.13579 0.14039 0.14128 0.14650 0.15983 0.16720 0.16929 0.17020 0.17383 0.17778 0.19286 0.19734 0.20194 0.21796 0.22512 0.24013 0.26765 0.27220 0.29499 0.29611 0.29826 0.32675 0.32864 0.33080 0.33386 0.34532 0.34749 0.35243 0.35335 0.35369 0.35429 0.35445 0.35494 0.35501 0.35558 0.36059 0.36178 0.36861 0.37525 0.37984 0.39579 0.40713 0.43369 0.43642 0.46329 0.52185 0.57023 0.61341 0.81228 Angle between quadratic step and forces= 75.76 degrees. 1 2 3 0.05013578 0.00096314 0.00000016 0.00049011 0.00010343 0.00010343 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 2.48847 2.55629 2.03693 2.60321 3.42774 2.57196 2.03848 2.59473 2.03273 2.81444 2.66259 1.86676 2.85113 2.06914 2.06739 2.87161 2.05905 2.05866 2.82188 2.82210 2.81825 2.05262 2.05279 2.05255 2.05359 2.05242 2.04657 2.05172 2.05309 2.05276 2.33361 2.33484 1.95215 2.20212 2.12891 1.83683 2.10443 2.26979 1.92008 2.12183 2.24126 1.85023 2.31543 2.11750 1.86549 2.20559 2.21208 1.87293 1.99786 1.90055 1.94130 1.83022 1.93491 1.84930 2.04284 1.93728 1.90334 1.84191 1.83802 1.89339 1.87493 1.94497 1.94120 1.89134 1.90000 1.90996 1.89666 1.89523 1.89938 1.92312 1.92444 1.92437 1.88730 1.89738 1.90814 1.92409 1.92346 1.92285 1.91007 1.89984 1.88829 1.92876 1.91341 1.92292 1.99075 1.98965 2.30278 2.95738 3.22638 -0.00012 -2.78088 3.13632 0.35555 -0.00014 3.13494 -3.13682 -0.00174 0.00034 3.13604 2.73360 -0.41388 0.74097 -1.84653 -0.00042 3.13376 -3.13561 -0.00144 0.00034 -3.13471 -3.13487 0.01327 -3.13030 0.00946 0.00351 -3.13991 1.89559 -2.34595 -0.31436 -1.25120 0.86415 2.94913 2.95041 -1.21744 0.86754 0.96204 3.07739 -1.12082 -3.00578 1.20821 -0.92819 1.11284 -0.95637 -3.09276 -0.88838 -2.95759 1.18920 -1.00687 -3.09890 1.08917 1.09660 -0.99542 -3.09054 -3.11072 1.08044 -1.01468 3.07625 0.98724 -1.11250 1.01690 -1.07211 3.11133 -1.05266 3.14151 1.04177 1.18455 -0.92506 -3.01463 -3.03611 1.13746 -0.95210 -0.97194 -3.08155 1.11206 -0.00001 0.00001 -0.00003 -0.00004 -0.00014 -0.00007 0.00000 -0.00003 0.00001 0.00006 -0.00019 -0.00013 -0.00001 0.00001 0.00002 0.00016 -0.00001 0.00005 -0.00011 -0.00007 0.00004 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00009 0.00002 0.00001 0.00010 0.00016 0.00001 0.00000 -0.00001 -0.00003 0.00009 -0.00007 0.00003 -0.00003 -0.00000 0.00001 -0.00004 0.00003 -0.00002 -0.00007 0.00010 -0.00019 0.00019 -0.00004 -0.00001 -0.00003 -0.00015 0.00003 0.00008 -0.00002 -0.00009 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00011 0.00004 -0.00006 -0.00006 -0.00004 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00005 0.00005 -0.00012 -0.00001 0.00009 0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00010 -0.00000 -0.00010 -0.00019 0.00002 0.00000 0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00016 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00007 -0.00002 0.00006 -0.00003 -0.00008 -0.00003 -0.00002 -0.00003 0.00003 -0.00002 -0.00006 -0.00000 -0.00005 -0.00002 0.00004 -0.00001 0.00008 0.00005 0.00006 0.00004 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00002 0.00002 0.00004 0.00002 0.00002 0.00004 -0.00007 -0.00006 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00007 0.00008 0.00007 0.00004 0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00006 -0.00011 0.00016 -0.00601 0.00004 -0.00005 -0.00020 0.00013 -0.00030 -0.00047 0.00026 -0.00008 0.00024 0.00007 0.00089 -0.00007 0.00021 -0.00028 0.00013 0.00019 0.00004 0.00004 0.00002 0.00004 0.00012 0.00033 0.00003 0.00006 -0.00002 0.00009 0.00017 -0.00001 0.00046 -0.00045 -0.00028 0.01093 -0.02796 0.00027 -0.00055 0.00029 -0.00019 0.00029 -0.00010 0.00021 -0.00074 0.00051 -0.00146 -0.00007 0.00175 -0.00081 -0.00000 -0.00123 0.00057 0.00015 0.00055 -0.00118 0.00001 0.00042 0.00008 -0.00006 -0.00073 0.00094 -0.00053 -0.00059 0.00091 0.00039 0.00024 -0.00028 -0.00012 0.00013 -0.00034 0.00005 -0.00095 0.00081 -0.00068 0.00136 -0.00059 -0.00026 -0.00034 0.00014 -0.00005 0.00053 -0.00003 0.00034 -0.00004 -0.00031 -0.00973 -0.00009 -0.00013 0.04798 -0.00079 0.04732 0.00014 -0.00264 0.00077 -0.00201 0.00007 0.00052 -0.04213 -0.04168 -0.05975 -0.00716 0.00001 -0.00063 -0.00048 -0.00111 -0.00008 0.00271 0.00046 0.00326 -0.00120 -0.00193 -0.00451 -0.00525 0.01572 0.01687 0.01816 0.00256 0.00315 0.00283 0.00044 0.00103 0.00071 0.00034 0.00092 0.00061 0.01632 0.01742 0.01610 0.01549 0.01659 0.01527 0.01521 0.01631 0.01499 0.00853 0.00831 0.00875 0.00733 0.00711 0.00755 0.00778 0.00756 0.00800 0.01896 0.02029 0.02111 0.01979 0.02112 0.02194 0.02029 0.02163 0.02244 0.00407 0.00450 0.00464 0.00418 0.00461 0.00475 0.00372 0.00415 0.00429 0.00029 0.00003 -0.00011 0.00024 -0.00601 0.00001 -0.00005 -0.00029 0.00013 -0.00030 -0.00047 0.00027 -0.00008 0.00024 0.00007 0.00089 -0.00007 0.00021 -0.00028 0.00013 0.00019 0.00004 0.00004 0.00002 0.00004 0.00012 0.00033 0.00003 0.00006 -0.00002 0.00009 0.00017 0.00012 0.00039 -0.00052 -0.00049 0.01018 -0.02810 0.00040 -0.00062 0.00022 -0.00022 0.00030 -0.00009 0.00019 -0.00073 0.00052 -0.00146 -0.00007 0.00175 -0.00081 -0.00000 -0.00123 0.00057 0.00015 0.00055 -0.00118 0.00001 0.00042 0.00008 -0.00006 -0.00073 0.00094 -0.00053 -0.00059 0.00091 0.00039 0.00024 -0.00028 -0.00012 0.00013 -0.00034 0.00005 -0.00095 0.00081 -0.00069 0.00136 -0.00059 -0.00026 -0.00034 0.00014 -0.00005 0.00053 -0.00003 0.00034 -0.00004 -0.00031 -0.00981 -0.00008 -0.00015 0.04852 -0.00094 0.04774 0.00019 -0.00264 0.00093 -0.00189 0.00006 0.00040 -0.04164 -0.04130 -0.05957 -0.00733 0.00005 -0.00066 -0.00032 -0.00103 -0.00014 0.00271 0.00047 0.00332 -0.00117 -0.00190 -0.00454 -0.00528 0.01572 0.01687 0.01816 0.00256 0.00315 0.00283 0.00044 0.00103 0.00071 0.00034 0.00092 0.00061 0.01632 0.01742 0.01610 0.01549 0.01659 0.01527 0.01521 0.01631 0.01499 0.00853 0.00831 0.00875 0.00733 0.00711 0.00755 0.00778 0.00756 0.00800 0.01896 0.02029 0.02111 0.01979 0.02112 0.02194 0.02029 0.02163 0.02244 0.00407 0.00450 0.00464 0.00418 0.00461 0.00475 0.00372 0.00415 0.00429 2.48876 2.55633 2.03682 2.60345 3.42173 2.57197 2.03843 2.59443 2.03286 2.81414 2.66212 1.86703 2.85105 2.06938 2.06747 2.87250 2.05898 2.05887 2.82159 2.82223 2.81844 2.05266 2.05283 2.05256 2.05363 2.05254 2.04690 2.05175 2.05315 2.05275 2.33370 2.33501 1.95227 2.20251 2.12839 1.83634 2.11462 2.24169 1.92047 2.12121 2.24148 1.85001 2.31574 2.11741 1.86568 2.20486 2.21260 1.87146 1.99778 1.90230 1.94049 1.83022 1.93368 1.84987 2.04299 1.93783 1.90215 1.84192 1.83844 1.89348 1.87487 1.94424 1.94214 1.89080 1.89941 1.91087 1.89705 1.89548 1.89910 1.92300 1.92456 1.92403 1.88735 1.89643 1.90895 1.92341 1.92482 1.92226 1.90982 1.89950 1.88843 1.92870 1.91394 1.92289 1.99110 1.98961 2.30247 2.94757 3.22630 -0.00027 -2.73236 3.13538 0.40329 0.00005 3.13230 -3.13589 -0.00364 0.00040 3.13644 2.69196 -0.45518 0.68140 -1.85386 -0.00037 3.13310 -3.13593 -0.00246 0.00020 -3.13200 -3.13440 0.01659 -3.13147 0.00756 -0.00103 3.13800 1.91131 -2.32908 -0.29620 -1.24863 0.86729 2.95196 2.95085 -1.21641 0.86826 0.96239 3.07831 -1.12021 -2.98946 1.22563 -0.91209 1.12833 -0.93978 -3.07749 -0.87317 -2.94127 1.20420 -0.99834 -3.09059 1.09792 1.10394 -0.98831 -3.08299 -3.10294 1.08800 -1.00668 3.09521 1.00754 -1.09139 1.03669 -1.05099 3.13327 -1.03237 -3.12004 1.06421 1.18861 -0.92056 -3.00999 -3.03193 1.14208 -0.94735 -0.96823 -3.07740 1.11635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000058 0.212667 0.050295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.315962e-05 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 567 A 567 901 642 58 58 1054.9620712021 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 1.316840 0.000000 2.141399 1.377559 0.000000 2.189558 2.243503 1.361022 0.000000 3.167275 2.148801 1.078718 2.200113 0.000000 1.352732 2.211307 2.183705 1.373071 3.239653 0.000000 3.210164 3.302978 2.234682 1.075676 2.760807 2.139647 0.000000 1.077895 2.138093 3.193231 3.218435 4.181837 2.129818 4.189167 0.000000 3.603233 2.788631 3.829138 4.923694 4.002321 4.804326 5.938662 3.687571 0.000000 3.775279 3.334522 4.385423 5.239463 4.730696 4.917243 6.228979 3.664086 1.408982 0.000000 4.780688 4.239231 4.964982 5.812649 5.120440 5.705447 6.676254 4.846060 2.454095 1.508754 0.000000 4.513078 4.213074 5.372371 6.191623 5.750495 5.726843 7.205854 4.173733 2.045299 1.094940 2.079135 0.000000 3.014662 2.921491 4.010394 4.622971 4.579062 4.101718 5.605737 2.801674 2.073253 1.094018 2.156119 1.747684 0.000000 4.674482 4.066096 4.377575 5.132447 4.415457 5.291568 5.832884 5.025940 3.183173 2.582730 1.519590 3.452181 2.828255 0.000000 5.592410 4.873532 5.552550 6.546755 5.529998 6.560851 7.404569 5.695816 2.673883 2.154472 1.089604 2.482431 3.064973 2.093613 0.000000 5.336024 5.014773 5.772673 6.463401 6.030657 6.211499 7.298196 5.257686 3.360043 2.129844 1.089398 2.317971 2.504025 2.090500 1.768238 0.000000 6.099239 5.529525 5.705389 6.376584 5.639490 6.600952 6.946972 6.435965 4.527658 3.829721 2.428599 4.488937 4.134566 1.493273 2.628798 2.515582 0.000000 4.667265 3.718546 3.746294 4.736675 3.449259 5.228595 5.387103 5.252301 3.079858 3.159659 2.489632 4.137884 3.537322 1.493393 2.628369 3.383075 2.421851 0.000000 3.917555 3.667861 3.886387 4.272927 4.205833 4.286451 4.902528 4.284978 3.733196 3.006166 2.484758 3.917132 2.665871 1.491354 3.388003 2.730878 2.427738 2.436459 0.000000 6.764362 6.056429 6.281207 7.106448 6.092264 7.379415 7.716316 7.085023 4.637045 4.082642 2.614952 4.616737 4.632994 2.109074 2.346532 2.790407 1.086202 2.660635 3.369075 0.000000 6.376577 5.796402 5.715290 6.284471 5.562276 6.675699 6.701090 6.849592 5.226304 4.662985 3.377920 5.432922 4.850582 2.108099 3.598977 3.536494 1.086291 2.610997 2.659591 1.781632 0.000000 6.404939 6.030412 6.323624 6.862275 6.406755 6.905593 7.441689 6.600284 5.003539 4.036175 2.657585 4.527059 4.214764 2.111020 3.023965 2.274579 1.086160 3.366323 2.631850 1.782339 1.782372 0.000000 5.063669 4.166194 3.837291 4.666690 3.421339 5.359456 5.118078 5.779229 4.084282 4.144850 3.417668 5.152450 4.360316 2.102716 3.603000 4.170937 2.614402 1.086715 2.650380 2.984956 2.331275 3.596337 0.000000 5.514450 4.469328 4.574050 5.679389 4.142646 6.185023 6.343766 6.039734 3.252314 3.476872 2.683684 4.293439 4.121857 2.109619 2.358512 3.603719 2.649338 1.086092 3.375773 2.423565 2.956373 3.650687 1.782491 0.000000 3.801350 2.727825 2.833165 3.962117 2.578795 4.444625 4.718630 4.441642 2.434802 2.858299 2.749712 3.900582 3.141371 2.115122 3.011690 3.744896 3.367717 1.082998 2.661731 3.653391 3.601266 4.195414 1.779559 1.778673 0.000000 2.835759 2.642385 2.969303 3.352342 3.469425 3.271886 4.108188 3.269802 3.239617 2.734367 2.781260 3.720421 2.176424 2.116764 3.715969 3.219365 3.372948 2.631803 1.085723 4.197374 3.618875 3.652554 2.949605 3.631303 2.393557 0.000000 4.350390 4.355946 4.744563 4.982454 5.190140 4.742012 5.611560 4.484506 4.228010 3.187428 2.652328 3.872809 2.715455 2.109893 3.649262 2.454978 2.690773 3.376899 1.086449 3.661017 3.074577 2.434045 3.653313 4.194928 3.637496 1.784864 0.000000 4.436216 4.171495 4.030403 4.257430 4.232471 4.505647 4.666785 4.964418 4.617810 4.043307 3.411560 4.984844 3.713247 2.101338 4.179837 3.650999 2.592547 2.679118 1.086276 3.601665 2.357632 2.888526 2.430571 3.658741 3.040404 1.775172 1.781692 0.000000 2.730246 1.813884 2.898872 3.985749 3.178800 3.899781 5.014242 2.986275 0.987847 1.946634 3.003447 2.750146 2.122768 3.355467 3.413352 3.900044 4.812623 3.093392 3.579272 5.083075 5.356657 5.326958 3.943393 3.509773 2.200258 2.849619 4.186827 4.366955 0.000000 2.537214 3.646164 3.636596 2.559326 4.659411 1.489336 2.836600 2.821185 6.078000 5.994706 6.777717 6.692610 5.039756 6.383695 7.722412 7.109734 7.592746 6.520343 5.180565 8.463380 7.637654 7.740161 6.594081 7.519491 5.826189 4.273121 5.403207 5.331195 5.230292 0.000000 3.567372 4.485767 4.118684 2.814370 5.013374 2.289719 2.600435 4.013294 7.052141 6.998720 7.639031 7.770019 6.072706 7.044728 8.572821 7.980188 8.150411 7.089845 5.781465 9.062868 8.038693 8.329586 6.982699 8.122774 6.455925 4.969656 6.058463 5.708319 6.173153 1.234892 0.000000 2.794331 4.085582 4.444011 3.589276 5.514889 2.289431 4.028363 2.582372 6.168737 5.946960 6.862291 6.468508 4.924160 6.709656 7.843062 7.072521 7.931306 7.039367 5.522845 8.789044 8.116362 7.950895 7.260370 7.999724 6.351073 4.632665 5.544759 5.854717 5.417786 1.235543 2.256326 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:-1.6328,1.0165,.0057;-.7434,1.0935,-.9624;-1.0902,.1011,-1.8526;-2.1907,-.5627,-1.4046;-.5291,-.0663,-2.7585;-2.5316,.0297,-.2137;-2.7628,-1.3801,-1.8065;-1.6725,1.6399,.8841;1.7415,2.219,-.3836;1.9915,1.6256,.8696;3.0493,.5499,.8518;2.3787,2.389,1.5524;1.0676,1.2561,1.3243;2.6842,-.7672,.1876;3.9482,.8946,.3417;3.3115,.292,1.8772;3.7958,-1.7272,.4572;2.5443,-.6125,-1.2911;1.4199,-1.3233,.7501;4.7204,-1.305,.0742;3.5743,-2.6637,-.0466;3.8701,-1.8853,1.5292;2.35,-1.5932,-1.7169;3.4704,-.2072,-1.6882;1.7212,.058,-1.5051;.5876,-.686,.4673;1.5095,-1.3747,1.8317;1.2742,-2.318,.3386;.8542,1.9065,-.6851;-3.6668,-.3445,.6747;-4.3406,-1.2921,.2587;-3.7584,.3498,1.6926; 1.0093920 0.2800309 0.2693262 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= 636 636 636 636 636 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -743.327324773657 -743.327324774 1 7.402754200836e+02 -3.845143904289e+03 1.306574034963e+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. 9698 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= 820000000 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= 1.31D+02 4.50D+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= 2.81D+01 1.25D+00. 96 vectors produced by pass 2 Test12= 2.98D-14 1.01D-09 XBig12= 5.05D-01 9.48D-02. 96 vectors produced by pass 3 Test12= 2.98D-14 1.01D-09 XBig12= 5.75D-03 8.26D-03. 96 vectors produced by pass 4 Test12= 2.98D-14 1.01D-09 XBig12= 3.39D-05 4.75D-04. 95 vectors produced by pass 5 Test12= 2.98D-14 1.01D-09 XBig12= 1.44D-07 2.60D-05. 46 vectors produced by pass 6 Test12= 2.98D-14 1.01D-09 XBig12= 4.34D-10 1.38D-06. 6 vectors produced by pass 7 Test12= 2.98D-14 1.01D-09 XBig12= 8.70D-13 5.03D-08. 3 vectors produced by pass 8 Test12= 2.98D-14 1.01D-09 XBig12= 2.24D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 630 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.709 20.602 182.003 -13.452 17.546 190.482 220.548 31.630 214.467 -17.064 25.824 225.082 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT36425.500S 2024-09-22T09:09:54.000 -18.95280 -18.91802 -18.91762 -14.30524 -14.21931 -14.16615 -10.16541 -10.09923 -10.09893 -10.09568 -10.09274 -10.09167 -10.08978 -10.06708 -10.05995 -1.02807 -0.99183 -0.97794 -0.96928 -0.93877 -0.83603 -0.73780 -0.70772 -0.70564 -0.70426 -0.63085 -0.59003 -0.57003 -0.55338 -0.52407 -0.49603 -0.48842 -0.47531 -0.46853 -0.44525 -0.42467 -0.41349 -0.40560 -0.39998 -0.39581 -0.39516 -0.37418 -0.37295 -0.37148 -0.37066 -0.36433 -0.36362 -0.36302 -0.35837 -0.35262 -0.30502 -0.26578 -0.26132 -0.24213 -0.24034 -0.23717 -0.21823 -0.21313 -0.02546 0.02293 0.02739 0.05421 0.06467 0.06761 0.06910 0.07755 0.07971 0.08051 0.08968 0.09449 0.10588 0.10970 0.11679 0.11847 0.12063 0.12486 0.13065 0.13777 0.14044 0.14962 0.15857 0.15921 0.16228 0.16637 0.18749 0.19175 0.19829 0.20126 0.21767 0.22567 0.23390 0.23816 0.24218 0.25020 0.25240 0.26295 0.26895 0.27774 0.28262 0.28753 0.29224 0.29829 0.31307 0.31916 0.32492 0.33621 0.33766 0.34203 0.35020 0.35093 0.36299 0.36939 0.37132 0.37843 0.38769 0.39042 0.39208 0.39896 0.40155 0.40996 0.41323 0.41483 0.42402 0.42726 0.42988 0.43229 0.43777 0.44019 0.44715 0.45193 0.45855 0.46330 0.46592 0.47568 0.48399 0.49566 0.49823 0.50526 0.50676 0.51073 0.52275 0.53086 0.54487 0.55267 0.55869 0.57153 0.58041 0.59241 0.60558 0.60706 0.61679 0.63001 0.64619 0.64962 0.65789 0.67320 0.67917 0.68325 0.69715 0.70305 0.70842 0.71184 0.72732 0.73254 0.74140 0.76062 0.76436 0.76695 0.78495 0.78970 0.80451 0.80976 0.83882 0.84757 0.85474 0.86312 0.87041 0.87578 0.88689 0.89008 0.89582 0.91872 0.93358 0.94236 0.95239 0.95449 0.96229 0.98332 0.99488 1.00223 1.01844 1.03528 1.04340 1.05620 1.07163 1.08840 1.09928 1.10803 1.12416 1.13094 1.14768 1.15451 1.17090 1.17653 1.18824 1.20171 1.21624 1.22409 1.23620 1.25211 1.27305 1.29367 1.36450 1.36785 1.38234 1.38411 1.38894 1.39907 1.40460 1.41289 1.42183 1.43014 1.43667 1.44292 1.45683 1.47553 1.48832 1.49317 1.50293 1.51525 1.51799 1.52348 1.52809 1.53320 1.54263 1.55171 1.56268 1.57154 1.57385 1.57954 1.58541 1.59680 1.60195 1.61306 1.61585 1.62981 1.64630 1.65887 1.66758 1.68087 1.69007 1.69911 1.70632 1.71371 1.73284 1.74101 1.75427 1.77103 1.77739 1.79292 1.80479 1.81493 1.82567 1.84176 1.86185 1.86571 1.89328 1.90603 1.92077 1.92557 1.93371 1.94799 1.96831 1.97986 1.99987 2.00802 2.02651 2.03057 2.04771 2.05670 2.08028 2.08653 2.09484 2.11146 2.12691 2.13759 2.14288 2.15631 2.16884 2.19076 2.19574 2.21735 2.23364 2.24512 2.25841 2.27296 2.27519 2.29370 2.29695 2.31022 2.31978 2.32531 2.33467 2.36212 2.37253 2.38459 2.38898 2.39856 2.41055 2.41593 2.42395 2.43071 2.44251 2.44996 2.45967 2.47068 2.47235 2.49482 2.50600 2.51897 2.52492 2.53730 2.55075 2.56251 2.57165 2.59209 2.59765 2.61630 2.62473 2.63292 2.64810 2.66164 2.66955 2.67374 2.69033 2.69185 2.70152 2.70786 2.72474 2.72948 2.74879 2.76529 2.77042 2.77665 2.79378 2.81371 2.81839 2.84162 2.84855 2.85851 2.86387 2.87142 2.88613 2.89851 2.90109 2.91940 2.92417 2.94102 2.95466 2.96184 2.96385 2.97044 2.98838 3.00983 3.01473 3.02382 3.03192 3.03885 3.06086 3.06270 3.06940 3.08024 3.08821 3.09769 3.11355 3.12847 3.13299 3.14396 3.16420 3.16976 3.18171 3.20581 3.21617 3.23820 3.24694 3.25967 3.26900 3.28269 3.28713 3.29606 3.30534 3.31853 3.33105 3.34233 3.34897 3.35337 3.36061 3.36739 3.37468 3.38362 3.38855 3.39942 3.41206 3.42753 3.43213 3.45508 3.45896 3.47380 3.47873 3.48618 3.49261 3.50403 3.51411 3.51899 3.52595 3.54304 3.55575 3.55804 3.57656 3.58193 3.59837 3.60817 3.63865 3.64430 3.65283 3.65874 3.67493 3.67650 3.68517 3.70143 3.71100 3.73337 3.74200 3.78690 3.80341 3.82725 3.83702 3.85987 3.86196 3.86532 3.89029 3.90380 3.93511 3.97193 3.98646 4.00599 4.02958 4.04720 4.11344 4.12045 4.15598 4.17610 4.18366 4.19193 4.20077 4.22592 4.22796 4.24446 4.26512 4.30636 4.31538 4.33129 4.35393 4.35734 4.37101 4.40024 4.41400 4.41787 4.42821 4.44979 4.47618 4.50258 4.53423 4.60508 4.64311 4.66166 4.70988 4.77950 4.80571 4.81600 4.89011 4.91051 4.94390 4.96734 5.04459 5.08700 5.11239 5.17463 5.18699 5.23955 5.29575 5.30368 5.31056 5.32318 5.33002 5.33051 5.33990 5.35915 5.36997 5.37544 5.39125 5.40571 5.41529 5.43975 5.45213 5.46454 5.48004 5.48953 5.50501 5.51621 5.53892 5.58289 5.60651 5.62735 5.65995 5.66363 5.71724 5.77093 5.77895 5.78334 5.83157 5.86375 5.89822 5.95265 5.96433 5.98909 6.03456 6.06019 6.10443 6.14332 6.25864 6.29296 6.31039 6.32944 6.48017 6.51879 6.55726 6.60594 6.61665 6.62765 6.66259 6.89415 6.93252 6.97647 7.00479 7.05890 7.14519 7.18047 7.32695 7.37191 7.40953 7.62156 22.50009 22.52446 22.54218 22.55978 22.58015 22.63891 22.96385 23.06711 23.77452 32.51937 32.70063 33.04673 44.05774 44.06628 44.12575 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 0.347483 -0.724014 -0.002356 0.021652 0.117077 -0.313579 0.144351 0.153790 -0.656448 0.035945 0.015812 0.065194 0.109607 0.133402 0.110273 0.109017 -0.136772 -0.188448 -0.173378 0.126001 0.122662 0.125294 0.127213 0.132861 0.102075 0.094706 0.136733 0.136961 0.402585 0.842717 -0.758159 -0.760257 -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 0.501273 -0.724014 0.114720 0.166004 -0.313579 -0.253863 0.210746 0.235101 0.133402 0.237185 0.173701 0.195021 0.842717 -0.758159 -0.760257 0.00000 1.01095285e+01 -1.91090819e+00 -6.19983736e-01 1.94709054e+02 2.06022863e+01 1.82002658e+02 -1.34517791e+01 1.75457284e+01 1.90481786e+02 -25.2522 -13.2672 0.0006 0.0007 0.0014 9.9011 12.2093 22.6733 34.8243 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 3.5304 19.0296 34.5337 51.5021 65.5006 84.9510 103.6549 137.3348 173.9284 202.1267 229.9058 241.6651 272.7545 297.8773 310.0866 356.0262 377.5276 404.1787 418.0675 450.0578 455.8429 550.7854 557.4936 630.1516 677.4431 714.0224 751.5106 764.1072 797.3370 800.2919 848.9940 867.2000 870.8217 897.5546 924.3134 953.6903 965.6373 1008.2131 1023.1020 1059.1391 1072.8043 1075.9674 1120.4019 1123.4770 1146.5084 1153.9003 1193.7010 1224.1761 1250.2733 1256.0313 1284.3189 1301.4928 1305.2950 1361.4166 1363.9603 1376.1609 1398.2089 1421.1088 1433.2356 1434.6789 1451.0680 1458.6351 1463.2586 1464.4413 1473.7273 1481.3466 1485.7100 1491.2943 1495.4645 1509.8592 1517.0378 1546.4282 1743.0551 3031.7072 3080.1354 3083.0427 3084.9967 3091.6050 3094.3134 3160.0991 3197.8736 3200.7216 3201.1772 3202.4277 3203.1769 3230.2683 3241.1087 3257.8734 3277.4522 3287.2302 5.1776 5.3157 4.7041 3.2830 5.8735 3.7253 4.7902 2.6520 6.2241 3.5270 5.4722 1.7037 1.1831 1.2470 2.3324 1.5319 2.1114 9.6238 2.4407 2.2951 2.1607 7.8587 2.2792 3.3273 3.5949 3.0875 13.1736 1.2456 1.0652 7.3975 1.4430 2.6050 1.4327 2.2006 6.0984 2.3907 2.5239 2.0400 4.3043 1.4015 1.2321 1.5738 1.8912 1.7654 1.4064 2.0113 3.4901 1.3388 1.7804 1.4849 1.8891 2.0982 2.8145 1.3020 6.0472 5.4435 1.2531 1.3158 1.1438 1.1529 1.0992 1.0366 1.0384 1.0481 1.1309 1.1172 1.0806 1.1233 1.1051 1.0733 3.7116 4.5113 12.8351 1.0610 1.0830 1.0318 1.0368 1.0533 1.0551 1.1072 1.1084 1.1082 1.1077 1.1079 1.1080 1.1049 1.0929 1.0948 1.0759 1.1024 0.0000 0.0011 0.0033 0.0051 0.0148 0.0158 0.0303 0.0295 0.1109 0.0849 0.1704 0.0586 0.0519 0.0652 0.1321 0.1144 0.1773 0.9263 0.2513 0.2739 0.2645 1.4046 0.4174 0.7784 0.9720 0.9274 4.3835 0.4285 0.3990 2.7915 0.6128 1.1542 0.6401 1.0445 3.0698 1.2811 1.3866 1.2217 2.6546 0.9263 0.8355 1.0735 1.3987 1.3129 1.0892 1.5779 2.9300 1.1821 1.6397 1.3802 1.8359 2.0941 2.8253 1.4219 6.6284 6.0739 1.4434 1.5657 1.3843 1.3982 1.3637 1.2994 1.3099 1.3243 1.4472 1.4444 1.4054 1.4719 1.4561 1.4417 5.0327 6.3564 22.9758 5.7455 6.0536 5.7783 5.8139 5.9318 5.9520 6.5143 6.6785 6.6893 6.6878 6.6945 6.6984 6.7925 6.7645 6.8463 6.8092 7.0184 13.7093 7.4631 3.4202 1.4013 0.1406 3.5747 4.6306 10.4646 12.2993 14.9785 2.4637 11.2259 1.4099 0.2607 3.9037 2.4189 2.5150 13.7033 1.2415 0.0610 0.3153 1.1223 11.5826 4.1628 22.7689 4.5065 421.2065 74.9872 149.3348 41.4867 27.0134 21.0583 0.0933 1.7589 24.9543 45.4358 38.8115 37.4329 32.7856 271.0412 0.2186 2.1926 75.0596 54.6386 1.9605 80.2951 238.9021 2.9046 8.5671 50.9123 0.8124 305.0282 398.8172 3.3301 4.0853 1.9750 11.0174 41.3501 0.0328 4.7560 4.3437 0.3649 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