Gaussian 16 GINC-C0111 OSASU81 Checking optimization ES64L-G16RevC.02 13-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 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 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 FOpt #popt freq scrf=(smd,solvent=ethanol) 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:-3.3871,-.9587,.0627;-2.548,.0448,.3688;-3.2908,1.1657,.1206;-4.537,.7784,-.3181;-2.8889,2.158,.2724;-4.602,-.5878,-.3565;-5.3791,1.3943,-.6037;-3.0919,-1.9975,.1534;.0714,-.3315,.8914;.5606,-.8616,-.3108;2.0429,-1.0974,-.2573;.1226,-1.846,-.5315;.3063,-.2253,-1.1683;2.9158,.1372,-.0843;2.3137,-1.7593,.5644;2.3633,-1.5557,-1.1914;4.3181,-.2553,-.412;2.881,.6309,1.3262;2.4914,1.2335,-.9995;4.6034,-1.0875,.2251;4.969,.5949,-.2308;4.3659,-.5488,-1.4564;3.5552,1.4792,1.405;3.2111,-.1709,1.9805;1.8659,.9206,1.5701;1.5128,1.5933,-.6979;2.4606,.853,-2.0165;3.2168,2.0385,-.9242;-1.6059,-.0139,.6991;-1.4105,-3.1152,-.547;-1.4328,-2.4002,-1.4596;-1.3877,-3.7938,.3927; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/Gau-25240.inp" -scrdir="/tmp/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol) 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=-53/1,2,3 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=-53/1,2,3 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 /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 9 9 10 10 10 11 11 11 12 12 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 11 12 13 14 15 16 30 31 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3434 1.3377 1.0837 1.3674 1.0 1.3768 1.0814 1.3683 1.0817 1.4021 1.7179 1.5019 1.0999 1.0976 1.5219 1.0894 1.0887 1.9903 1.8941 1.4926 1.4948 1.4899 1.0862 1.086 1.0859 1.0865 1.0862 1.0834 1.0854 1.0863 1.0863 1.1596 1.1593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 6 1 10 9 9 9 11 11 12 10 10 10 14 14 15 10 10 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 12 1 1 1 2 2 2 3 3 3 4 4 4 6 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 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 6 8 8 3 29 29 4 5 5 6 7 7 4 29 11 12 13 12 13 13 14 15 16 15 16 16 30 31 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 32 115.569 121.7914 122.6395 103.3954 128.3023 128.3023 108.5998 121.6606 129.7395 109.4404 128.9503 121.6092 102.9952 108.3344 111.9105 111.8095 111.7056 105.0521 110.3386 105.6529 116.2815 111.571 109.0239 105.3419 105.6795 108.5557 151.5328 133.4108 107.4934 111.2128 111.3273 108.4173 109.0419 109.2673 108.6313 108.7008 108.8836 110.1482 110.2085 110.2246 108.1705 108.5117 108.8236 110.1234 110.8676 110.2756 109.2748 108.9882 108.2064 110.5357 109.7055 110.0863 110.5951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 A56 A57 2 31 2 31 29 30 29 30 9 32 9 32 30 1 30 1 -1 -1 -2 -2 168.4708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.3762 170.9618 181.6221 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 3 2 2 5 5 3 7 29 29 29 9 9 9 12 12 12 13 13 13 9 9 11 11 13 13 10 10 10 15 15 15 16 16 16 10 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 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 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 30 2 2 2 2 6 6 3 3 3 3 9 9 4 4 4 4 6 6 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 30 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 31 3 29 3 29 4 4 4 5 4 5 10 10 6 7 6 7 1 1 11 12 13 14 15 16 14 15 16 14 15 16 30 31 30 31 30 31 17 18 19 17 18 19 17 18 19 32 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 32 -0.1498 179.8502 179.9282 -0.0718 0.0921 -179.9867 0.1424 -179.9636 -179.8576 0.0364 61.9971 -105.4645 -0.097 179.8554 -179.9797 -0.0273 0.0066 -179.9499 176.7599 -65.6951 52.4741 -63.6445 57.1885 177.0743 174.8327 -64.3343 55.5515 61.401 -177.766 -57.8802 38.239 89.0589 159.8278 -149.3523 -83.4843 -32.6644 -165.4111 76.0562 -46.0521 70.4862 -48.0465 -170.1547 -44.3327 -162.8654 75.0264 -95.6762 -56.396 -176.2559 63.6438 63.9227 -55.9373 -176.0376 -177.2055 62.9346 -57.1657 177.2724 57.8167 -62.1986 59.2968 -60.1589 179.8258 -59.4326 -178.8883 61.0964 67.4872 -53.3992 -173.103 -174.0798 65.0337 -54.67 -55.7398 -176.6263 63.67 -56.2902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1024.0030032496 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 126 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00122 0.00220 0.00379 0.00404 0.00519 0.00546 0.00716 0.00792 0.00931 0.01250 0.02128 0.02322 0.02392 0.02492 0.02930 0.03646 0.04219 0.04597 0.04717 0.04960 0.05254 0.05618 0.05716 0.05830 0.05939 0.06017 0.06058 0.06097 0.06166 0.06189 0.06309 0.06452 0.06990 0.07296 0.08900 0.09301 0.10482 0.12060 0.13421 0.14106 0.15305 0.15484 0.15927 0.15987 0.16011 0.16085 0.16152 0.16180 0.16330 0.16671 0.16946 0.17453 0.17914 0.18528 0.21663 0.22781 0.24364 0.29356 0.29684 0.32333 0.33121 0.33485 0.33548 0.34384 0.34581 0.34981 0.35138 0.35206 0.35287 0.35333 0.35351 0.35393 0.35407 0.35507 0.35758 0.35836 0.35874 0.36211 0.36472 0.37609 0.43407 0.44693 0.46771 0.48208 0.52448 0.54597 0.59910 1.16040 1.30960 -2.59720133e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 2.54616 2.49788 2.04011 2.58153 2.02307 2.58558 2.03570 2.59154 2.03953 2.57287 2.97387 2.87707 2.10445 2.09927 2.87988 2.05998 2.06099 6.39328 5.45687 2.81519 2.82463 2.81438 2.05298 2.05376 2.05268 2.05430 2.05425 2.04991 2.05183 2.05302 2.05328 2.19350 2.19283 1.96684 2.12886 2.18748 1.85898 2.20455 2.21847 1.85205 2.12849 2.30264 1.92396 2.23705 2.12218 1.82293 1.92300 2.01502 1.98683 1.97790 1.79034 1.86681 1.80539 2.00752 1.95682 1.92265 1.82862 1.84621 1.89487 1.39203 1.69516 1.89180 1.92687 1.93817 1.89480 1.90509 1.90645 1.89734 1.89895 1.90228 1.92013 1.92121 1.92348 1.89020 1.89325 1.88338 1.91969 1.94869 1.92708 1.89810 1.90180 1.89125 1.93005 1.92176 1.92020 2.26205 3.04973 3.17392 3.14883 3.05838 -0.00504 -3.09707 3.13617 0.04414 0.00318 -3.13802 0.00464 -3.13928 3.09615 -0.04777 3.02463 0.02020 -0.00290 3.13822 3.14135 -0.00072 -0.00007 -3.14122 -2.45348 -0.38889 1.66808 -0.96676 1.12009 -3.05086 -3.13772 -1.05087 1.06136 1.25206 -2.94428 -0.83205 -0.69747 -0.84632 1.49202 1.34317 -2.85142 -3.00028 -2.85107 1.35882 -0.75847 1.27560 -0.79770 -2.91498 -0.72504 -2.79834 1.36756 0.45774 -0.97252 -3.06350 1.12172 1.12094 -0.97004 -3.06800 -3.08569 1.10651 -0.99145 3.13971 1.05667 -1.03133 1.06824 -1.01480 -3.10280 -1.00746 -3.09050 1.10469 1.14593 -0.95920 -3.04836 -3.05259 1.12547 -0.96369 -0.98330 -3.08842 1.10560 3.11635 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00012 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00019 0.00001 -0.00001 -0.00000 -0.00003 -0.00000 0.00000 -0.00042 -0.00040 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00005 -0.00001 -0.00004 -0.00000 0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00007 0.00009 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00008 -0.00000 0.00007 -0.00000 0.00000 -0.00000 -0.00001 -0.00008 -0.00009 -0.00029 -0.00018 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00006 -0.00005 -0.00004 0.00006 0.00008 0.00007 0.00009 0.00011 0.00009 0.00005 0.00007 0.00005 -0.00003 -0.00007 -0.00004 -0.00007 -0.00003 -0.00007 0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00008 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 2.54616 2.49788 2.04011 2.58153 2.02313 2.58558 2.03570 2.59154 2.03953 2.57289 2.97367 2.87708 2.10444 2.09927 2.87985 2.05998 2.06099 6.39286 5.45647 2.81518 2.82464 2.81439 2.05299 2.05376 2.05268 2.05430 2.05425 2.04991 2.05183 2.05302 2.05328 2.19350 2.19283 1.96685 2.12886 2.18748 1.85897 2.20452 2.21850 1.85206 2.12848 2.30264 1.92396 2.23705 2.12217 1.82292 1.92295 2.01501 1.98679 1.97790 1.79037 1.86680 1.80542 2.00753 1.95683 1.92263 1.82863 1.84621 1.89487 1.39211 1.69525 1.89180 1.92688 1.93819 1.89479 1.90508 1.90644 1.89734 1.89896 1.90229 1.92012 1.92121 1.92347 1.89019 1.89324 1.88339 1.91969 1.94869 1.92708 1.89809 1.90179 1.89123 1.93006 1.92177 1.92022 2.26207 3.04970 3.17393 3.14884 3.05837 -0.00504 -3.09699 3.13617 0.04422 0.00317 -3.13801 0.00464 -3.13928 3.09607 -0.04786 3.02434 0.02002 -0.00290 3.13823 3.14136 -0.00070 -0.00007 -3.14123 -2.45354 -0.38895 1.66804 -0.96669 1.12017 -3.05080 -3.13763 -1.05077 1.06145 1.25211 -2.94421 -0.83200 -0.69751 -0.84639 1.49198 1.34309 -2.85146 -3.00034 -2.85102 1.35887 -0.75842 1.27563 -0.79766 -2.91495 -0.72501 -2.79830 1.36759 0.45781 -0.97254 -3.06351 1.12172 1.12093 -0.97004 -3.06800 -3.08572 1.10649 -0.99147 3.13971 1.05668 -1.03133 1.06824 -1.01479 -3.10280 -1.00745 -3.09048 1.10470 1.14592 -0.95921 -3.04837 -3.05259 1.12547 -0.96370 -0.98332 -3.08845 1.10557 3.11640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000720 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.591216e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 9 9 10 10 10 11 11 11 12 12 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 11 12 13 14 15 16 30 31 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3474 1.3218 1.0796 1.3661 1.0706 1.3682 1.0772 1.3714 1.0793 1.3615 1.5737 1.5225 1.1136 1.1109 1.524 1.0901 1.0906 3.3832 2.8877 1.4897 1.4947 1.4893 1.0864 1.0868 1.0862 1.0871 1.0871 1.0848 1.0858 1.0864 1.0865 1.1607 1.1604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 6 1 10 9 9 9 11 11 12 10 10 10 14 14 15 10 10 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 12 1 1 1 2 2 2 3 3 3 4 4 4 6 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 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 6 8 8 3 29 29 4 5 5 6 7 7 4 29 11 12 13 12 13 13 14 15 16 15 16 16 30 31 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 32 112.6918 121.9747 125.3334 106.5118 126.3112 127.1089 106.1149 121.9535 131.9314 110.2348 128.1735 121.5917 104.4459 110.1799 115.4522 113.8368 113.3255 102.5787 106.9605 103.4411 115.0227 112.1175 110.1595 104.7722 105.7798 108.5682 79.7577 97.1255 108.392 110.4017 111.049 108.5638 109.1536 109.2314 108.7094 108.8021 108.9929 110.0153 110.0771 110.2074 108.3004 108.4752 107.9099 109.99 111.6518 110.4133 108.753 108.965 108.3606 110.5836 110.1087 110.0194 129.6059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 A55 A56 2 31 2 29 30 29 9 32 9 30 1 30 -1 -1 -2 174.7366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.8525 180.4145 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 8 1 1 29 29 1 3 2 2 5 5 3 7 29 29 29 9 9 9 12 12 12 13 13 13 9 9 11 11 13 13 10 10 10 15 15 15 16 16 16 10 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 3 3 3 3 4 4 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 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 4 4 4 4 6 6 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 30 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 10 6 7 6 7 1 1 11 12 13 14 15 16 14 15 16 14 15 16 30 31 30 31 30 31 17 18 19 17 18 19 17 18 19 32 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 -0.2888 -177.4491 179.6893 2.5291 0.1821 -179.7952 0.2659 -179.8675 177.3965 -2.7369 173.2988 1.1574 -0.1659 179.8068 179.9862 -0.0411 -0.0041 -179.9789 -140.574 -22.282 95.5739 -55.391 64.1764 -174.8017 -179.7781 -60.2106 60.8113 71.7377 -168.6948 -47.6729 -39.9622 -48.4908 85.4865 76.9579 -163.3745 -171.9032 -163.3542 77.8545 -43.457 73.0865 -45.7047 -167.0162 -41.542 -160.3332 78.3553 26.2265 -55.7214 -175.5259 64.2698 64.2252 -55.5792 -175.7835 -176.797 63.3985 -56.8057 179.8919 60.5426 -59.0909 61.2054 -58.1439 -177.7774 -57.7234 -177.0727 63.2938 65.6569 -54.9581 -174.658 -174.9003 64.4848 -55.2151 -56.3388 -176.9537 63.3464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 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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2.236600 0.000000 1.321820 2.221876 2.247375 1.371383 3.305501 0.000000 3.158208 3.240197 2.205039 1.079270 2.755529 2.143886 0.000000 1.079582 2.126372 3.205729 3.180383 4.183952 2.136185 4.171935 0.000000 3.591075 2.641561 3.644269 4.781912 3.750546 4.775397 5.789473 3.662167 0.000000 4.564232 3.373482 3.968689 5.276839 3.689484 5.588216 6.166116 4.846189 1.361507 0.000000 5.778685 4.667091 5.251840 6.533900 4.921828 6.821291 7.397836 5.959669 2.439939 1.522479 0.000000 4.454700 3.156302 3.383091 4.728159 2.892936 5.275834 5.504691 4.960746 2.078309 1.113628 2.072822 0.000000 5.124814 3.913701 4.407799 5.734716 4.022472 6.113427 6.581096 5.425900 2.070146 1.110884 2.130434 1.746240 0.000000 6.537588 5.586558 6.402960 7.633453 6.210629 7.715934 8.576107 6.485343 3.010721 2.569669 1.523966 3.449108 2.884816 0.000000 5.738592 4.721112 5.284302 6.478221 5.021107 6.730552 7.319404 5.911463 2.791065 2.180823 1.090095 2.417246 3.057334 2.087569 0.000000 6.593530 5.387759 5.767940 7.098273 5.250185 7.549378 7.876051 6.879047 3.351723 2.156830 1.090627 2.393219 2.377240 2.101408 1.770576 0.000000 7.920928 6.942706 7.658980 8.909618 7.365331 9.061854 9.806274 7.890157 4.444359 3.820672 2.444263 4.501817 4.064656 1.489735 2.721063 2.475023 0.000000 6.164414 5.472175 6.495840 7.571331 6.539571 7.405911 8.575523 5.900688 3.014121 3.206775 2.478881 4.103627 3.786641 1.494730 2.531293 3.364006 2.423087 0.000000 6.798539 5.851790 6.699922 7.942298 6.506996 8.005305 8.898855 6.712229 3.267205 2.890797 2.484123 3.912226 2.663359 1.489305 3.370301 2.827140 2.427599 2.432846 0.000000 7.989852 7.039631 7.696551 8.903330 7.404944 9.073840 9.764287 7.989214 4.721794 4.115569 2.617615 4.614233 4.581813 2.106620 2.450959 2.668148 1.086392 2.674611 3.367951 0.000000 8.548597 7.662118 8.488467 9.707133 8.270104 9.748463 10.645394 8.398574 5.082247 4.648455 3.391539 5.442283 4.832444 2.108100 3.656164 3.520608 1.086802 2.604117 2.676584 1.780343 0.000000 8.398014 7.310373 7.891089 9.200904 7.463321 9.488154 10.044662 8.470641 4.877246 4.000893 2.694053 4.573312 4.016899 2.110091 3.176262 2.277802 1.086229 3.368055 2.624825 1.780545 1.782295 0.000000 6.989031 6.383478 7.470722 8.518563 7.547716 8.266662 9.544552 6.611324 3.909462 4.150219 3.414412 5.112611 4.566504 2.106282 3.546892 4.170627 2.644466 1.087091 2.627885 3.044289 2.356603 3.613835 0.000000 6.324404 5.671724 6.622993 7.646140 6.668404 7.496351 8.611708 6.094582 3.473698 3.617540 2.697019 4.300472 4.392836 2.108492 2.291050 3.547999 2.621575 1.087062 3.371072 2.408642 2.898842 3.635119 1.780853 0.000000 5.199636 4.599615 5.728870 6.737771 5.899403 6.474766 7.774457 4.877097 2.239313 2.851173 2.675549 3.784288 3.474477 2.099567 2.795246 3.703164 3.357816 1.084765 2.667463 3.639955 3.609215 4.182697 1.796852 1.783539 0.000000 5.971026 5.099240 6.032589 7.215674 5.952827 7.195056 8.199440 5.844062 2.616805 2.582437 2.750660 3.674645 2.311297 2.106345 3.625224 3.309231 3.366812 2.621556 1.085784 4.187718 3.633435 3.641562 2.914453 3.630685 2.393491 0.000000 7.269962 6.198398 6.868221 8.172590 6.517217 8.398681 9.061724 7.318528 3.768745 3.043581 2.666692 3.899970 2.513403 2.109498 3.684335 2.592873 2.687883 3.375550 1.086411 3.652533 3.090096 2.423883 3.636270 4.193281 3.635714 1.785680 0.000000 7.602507 6.755678 7.685570 8.888837 7.549892 8.852764 9.872197 7.397781 4.153445 3.940259 3.415589 4.977682 3.731321 2.101921 4.171261 3.735366 2.602312 2.673953 1.086549 3.615405 2.387104 2.886204 2.404815 3.640660 3.064138 1.780652 1.780196 0.000000 2.160986 1.070562 2.185637 3.227914 2.583148 3.246490 4.257491 2.553868 1.573702 2.410084 3.708848 2.445051 3.001766 4.541837 3.863177 4.489975 5.926591 4.471394 4.788106 6.088861 6.621831 6.308184 5.378819 4.758279 3.615991 4.054091 5.172987 5.689981 0.000000 3.528092 3.101897 3.915137 4.632624 4.261622 4.453128 5.538592 3.559094 2.721693 3.368415 3.636635 3.383178 4.442773 4.338991 3.027939 4.563729 5.379566 3.751358 5.302858 5.092693 6.030743 6.061052 4.711765 3.393055 3.208882 4.957990 5.920829 6.032175 2.710833 0.000000 3.908806 3.215807 3.646921 4.476277 3.746488 4.633795 5.259573 4.229395 3.019936 3.221258 3.427651 2.887653 4.301247 4.467673 2.730598 4.155022 5.373444 4.228017 5.508669 4.995715 6.180708 5.902793 5.273711 3.810010 3.859372 5.279041 5.942217 6.348808 2.908624 1.160748 0.000000 3.545629 3.460561 4.517767 5.080250 5.041736 4.588079 6.046499 3.223119 2.990995 3.955686 4.236671 4.218750 4.952952 4.586126 3.729220 5.265747 5.685376 3.664179 5.433440 5.479408 6.156743 6.487743 4.451640 3.385058 2.977714 4.993232 6.209631 6.012970 3.064904 1.160394 2.318886 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:3.322,.1116,1.0626;2.435,-.5827,.3233;3.1486,-1.1884,-.6717;4.4539,-.828,-.4764;2.6769,-1.8106,-1.4139;4.561,-.0082,.6178;5.3182,-1.1107,-1.0577;3.02,.6938,1.9201;-.1881,-.5088,.6266;-.8083,-1.2047,-.3657;-2.0576,-.5516,-.9407;-.1769,-1.3584,-1.2701;-1.0899,-2.2375,-.0689;-3.1337,-.2072,.0819;-1.8351,.3922,-1.4387;-2.5341,-1.2195,-1.6592;-4.4125,.0321,-.6439;-2.7678,1.0375,.8243;-3.3241,-1.3198,1.0534;-4.2505,.8054,-1.3896;-5.1653,.3557,.0701;-4.7239,-.8906,-1.1251;-3.5567,1.252,1.5408;-2.683,1.8524,.1099;-1.8165,.865,1.3162;-2.4178,-1.4288,1.6413;-3.5366,-2.2339,.5062;-4.161,-1.0702,1.6999;1.3741,-.6083,.4649;.6568,1.8259,-.4883;.7098,1.3748,-1.5565;.6354,2.3653,.5388; 1.1881470 0.2707632 0.2527938 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= 633 633 633 633 633 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= 633 633 633 633 633 MxSgAt= 32 MxSgA2= 32. 1 -7.47348248e+00 -1.43152739e-01 -1.36247583e+00 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 -0.013515382 -0.023961602 -0.000882143 -0.065122803 0.009432360 -0.019031749 -0.003141071 0.021251178 -0.000514526 0.012483955 0.001779116 0.003977874 0.000311567 -0.002303351 0.000180197 0.023135024 -0.002431035 0.008014448 0.002723890 0.000354970 0.000737115 -0.007242045 0.008023591 0.004364226 -0.000811359 -0.004273515 -0.012195043 -0.003574194 0.010573925 0.038408805 0.001711096 -0.001981734 -0.007708180 0.022101593 0.012263404 0.002537518 -0.000027204 -0.000423363 -0.007449639 0.000634394 -0.000153766 0.000423695 -0.000513015 0.000245480 0.000483552 0.003872072 -0.000332869 -0.001436951 -0.000755759 0.000999857 0.000279139 0.000879382 0.001072626 0.000021483 0.000426333 -0.000651249 0.000613448 0.000057289 -0.000017461 -0.000100234 0.000447183 0.000307686 0.000129770 0.000104138 -0.000105621 -0.000046719 0.001317991 0.000071966 -0.000345529 -0.000070370 0.000004491 0.000023155 -0.000992527 -0.001617039 -0.000843034 -0.000297642 -0.000502547 0.000329057 -0.000041434 -0.000003902 -0.000084616 0.000229796 0.000082290 -0.000020023 0.041326765 -0.006728879 0.007140424 -0.002582578 -0.002641622 -0.002817887 -0.014014576 -0.017471506 -0.011654583 0.000939494 -0.000861879 -0.002533051 0.065122803 0.011122913 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -743.311719068327 -743.311721454143 -0.000002385816 -743.311721464656 -0.000000010513 -743.311721466725 -0.000000002069 -743.311721467418 -0.000000000693 -743.311721467472 -0.000000000054 -743.311721467 6 7.403030931792e+02 -3.823927157931e+03 1.296790322128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763101230 LenY= 14762688424 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 /apps/gaussian/g16c02/g16/l716.exe) PT225337.800S 2026-06-13T22:15:24.000 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 0.376821 -0.408261 -0.010710 0.044585 0.116352 -0.725419 0.109795 0.126871 -0.950865 0.095328 -0.017220 0.002447 0.022240 0.150772 0.097256 0.086335 -0.136919 -0.169317 -0.186809 0.122917 0.115553 0.120798 0.107723 0.119278 0.119334 0.126845 0.130204 0.122971 0.282193 0.806585 -0.396374 -0.401309 -0.00000 -19.02448 -19.02403 -18.86870 -14.29574 -14.19098 -14.14417 -10.20866 -10.08860 -10.08613 -10.08299 -10.08086 -10.07819 -10.07090 -10.05452 -10.04472 -1.10969 -1.07077 -0.97466 -0.95820 -0.89766 -0.81535 -0.71150 -0.70219 -0.69811 -0.68695 -0.60649 -0.54999 -0.54198 -0.53487 -0.51673 -0.50308 -0.48040 -0.47610 -0.46720 -0.46497 -0.46202 -0.45755 -0.41001 -0.39726 -0.38935 -0.38598 -0.37679 -0.37519 -0.36301 -0.36004 -0.35789 -0.35620 -0.35428 -0.34848 -0.33387 -0.32549 -0.32375 -0.30961 -0.24800 -0.23978 -0.19923 -0.17835 -0.17419 0.01302 0.02457 0.02877 0.03289 0.04092 0.05605 0.06461 0.06926 0.07649 0.08156 0.08510 0.08980 0.09632 0.10556 0.11370 0.11646 0.12307 0.12499 0.13048 0.13815 0.13998 0.14394 0.15275 0.16072 0.16637 0.16963 0.17383 0.17839 0.19392 0.20657 0.21739 0.22211 0.23654 0.24109 0.24722 0.24863 0.25939 0.26229 0.26658 0.27157 0.28175 0.28213 0.28964 0.29254 0.29698 0.31168 0.31870 0.32983 0.33339 0.33498 0.34009 0.34787 0.35000 0.35599 0.36341 0.36603 0.38177 0.39125 0.39338 0.40049 0.40456 0.40992 0.41381 0.42045 0.42522 0.42780 0.43151 0.43517 0.43933 0.44292 0.44602 0.45563 0.45615 0.45811 0.46382 0.47163 0.47729 0.48415 0.48685 0.49821 0.50101 0.50495 0.51225 0.52248 0.52997 0.53411 0.54568 0.56765 0.57352 0.57512 0.58671 0.59267 0.61058 0.62273 0.62525 0.64172 0.64952 0.65509 0.66497 0.67851 0.68636 0.69216 0.70201 0.70813 0.71945 0.73066 0.74755 0.75159 0.76060 0.80115 0.80716 0.81468 0.82459 0.84044 0.84681 0.85683 0.86453 0.86861 0.88108 0.89070 0.89589 0.91227 0.91985 0.92966 0.93672 0.94941 0.97119 0.98160 0.98761 0.98857 0.99722 1.01192 1.01791 1.03256 1.05083 1.05486 1.07358 1.08193 1.09012 1.09641 1.11598 1.12291 1.14107 1.15270 1.16550 1.16980 1.18010 1.18883 1.19823 1.23451 1.24602 1.26587 1.29276 1.29909 1.30374 1.32837 1.34039 1.36991 1.37169 1.38621 1.39372 1.40424 1.41471 1.42135 1.42346 1.43426 1.43935 1.44710 1.46947 1.48889 1.50035 1.50435 1.50763 1.52074 1.52800 1.53066 1.53670 1.54179 1.55951 1.56439 1.56990 1.57335 1.57771 1.58629 1.58940 1.59398 1.60387 1.61627 1.62557 1.63066 1.64314 1.65411 1.66129 1.67516 1.67925 1.69265 1.70601 1.71902 1.72784 1.74671 1.75236 1.76525 1.77181 1.77951 1.79434 1.81383 1.83500 1.84928 1.85757 1.87861 1.88682 1.89870 1.92594 1.93082 1.94306 1.94633 1.95086 1.96293 1.98270 1.98955 2.00215 2.02422 2.04935 2.06886 2.08610 2.10352 2.10774 2.11536 2.12260 2.13093 2.14697 2.15693 2.18556 2.20059 2.22641 2.23101 2.24975 2.26632 2.27491 2.27560 2.28107 2.28509 2.29142 2.30736 2.32070 2.34468 2.34712 2.35666 2.37575 2.39597 2.40074 2.41135 2.41956 2.43519 2.43980 2.44919 2.46075 2.47320 2.48114 2.49149 2.50370 2.51715 2.52464 2.54077 2.56915 2.57077 2.59075 2.59392 2.60347 2.61317 2.62434 2.64212 2.64687 2.65226 2.65999 2.66813 2.68501 2.69401 2.70373 2.71895 2.72506 2.74671 2.75633 2.77293 2.78414 2.79859 2.80864 2.81304 2.81929 2.82793 2.82988 2.84133 2.85279 2.85588 2.86498 2.87514 2.88573 2.90737 2.90898 2.91984 2.92303 2.93160 2.93818 2.95215 2.95583 2.97600 2.98935 2.99323 2.99705 3.00669 3.01578 3.02496 3.03817 3.05240 3.07127 3.08681 3.09551 3.10833 3.11423 3.12741 3.13835 3.14924 3.15360 3.16482 3.18601 3.18730 3.20060 3.21177 3.22490 3.24210 3.25483 3.27884 3.28558 3.29708 3.30537 3.32121 3.32240 3.34274 3.35690 3.36217 3.37508 3.37762 3.38469 3.39261 3.41168 3.42313 3.42907 3.44243 3.44793 3.45055 3.45999 3.46623 3.47519 3.47972 3.49928 3.50734 3.52251 3.52828 3.54004 3.54431 3.55417 3.57055 3.58496 3.59936 3.60676 3.60906 3.61805 3.64114 3.66281 3.67843 3.70034 3.70669 3.71405 3.72229 3.73822 3.74910 3.77807 3.78567 3.81351 3.83728 3.85828 3.86496 3.87178 3.88708 3.92458 3.93821 3.94596 3.96169 3.97413 4.00210 4.03984 4.09242 4.10166 4.11815 4.17988 4.18594 4.19373 4.22086 4.22707 4.25285 4.26412 4.26842 4.28266 4.34011 4.35245 4.35320 4.36835 4.37949 4.40563 4.41773 4.44219 4.45444 4.51199 4.54619 4.61054 4.62355 4.65760 4.70368 4.74136 4.78022 4.84913 4.86988 4.90201 4.92398 4.94638 4.95074 4.95950 5.04578 5.07028 5.18998 5.20645 5.21456 5.22250 5.23903 5.25620 5.28817 5.28881 5.29559 5.31801 5.33566 5.34110 5.34366 5.34471 5.35012 5.35896 5.38333 5.40276 5.41000 5.41638 5.42845 5.44618 5.46452 5.49899 5.50893 5.56628 5.57149 5.61634 5.63157 5.68679 5.71622 5.75588 5.78550 5.80086 5.86707 5.95340 5.95708 5.96447 6.05965 6.08127 6.13176 6.13916 6.18340 6.19450 6.26832 6.28614 6.31811 6.42679 6.43498 6.48173 6.50848 6.63069 6.65333 6.70335 6.87949 6.98270 7.02205 7.05614 7.07528 7.21599 7.22301 7.24284 7.32604 7.55032 7.73590 22.50561 22.50977 22.53303 22.55183 22.60476 22.74794 22.94179 22.96562 24.17872 32.37341 32.59817 32.72201 44.18026 44.24213 44.38285 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 0.357432 -0.461542 -0.021016 0.057015 0.126742 -0.732836 0.104110 0.129914 -0.895707 0.139405 -0.062940 0.021990 0.019544 0.144708 0.113399 0.097362 -0.131092 -0.193788 -0.188605 0.121752 0.116766 0.120587 0.119400 0.119264 0.131638 0.122920 0.130022 0.121255 0.325135 0.818513 -0.435776 -0.435569 -0.00000 -8.04547964e+00 -2.46175284e-01 -1.09714356e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -20.4496 -0.6257 -2.7887 20.6483 -81.5593 -87.7253 -89.8724 0.1104 -6.9946 1.8557 4.8264 -1.3396 -3.4867 0.1104 -6.9946 1.8557 -409.0163 9.4255 4.6669 -28.1520 -16.0676 -37.3157 -26.4917 0.0726 -9.0769 7.1021 -4886.6370 -779.0725 -474.6542 -18.5585 -251.4133 32.2989 -19.3595 -4.1772 10.7016 -866.9407 -814.1377 -202.4695 21.3101 -16.1193 4.0270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -743.3117215 7.026E-9 4.485E-6 3.1950115,-2.3376267,-0.8573847,3.8015368,3.9857096,-0.8403243 C01 [X(C9H17N3O3)] 8.0256182 0.2114635 -1.2404854 -0.000004259 0.000000352 -0.000001524 -0.000001045 0.000001383 -0.000002407 -0.000004589 0.000004602 -0.000003236 0.000002430 0.000001382 -0.000004018 0.000002402 0.000006396 0.000000107 -0.000000674 -0.000001464 -0.000002525 -0.000000193 0.000003744 -0.000002701 0.000000666 -0.000004056 -0.000000591 -0.000003424 -0.000001016 -0.000000324 -0.000006613 0.000002471 -0.000003053 0.000015685 0.000002980 0.000012807 -0.000004803 0.000003847 0.000002605 0.000002935 0.000003129 0.000003959 -0.000004831 -0.000011852 -0.000011429 0.000001140 0.000002286 -0.000003880 0.000000070 0.000004873 -0.000000491 -0.000004798 0.000003667 0.000004543 -0.000001625 -0.000003463 0.000007556 -0.000000248 0.000008073 0.000005644 -0.000000171 -0.000001142 -0.000000101 0.000000983 -0.000003055 0.000001265 0.000001201 0.000003006 0.000001839 -0.000000380 -0.000005697 -0.000001397 -0.000000193 -0.000002834 -0.000003791 0.000000117 -0.000004521 0.000000408 0.000001177 -0.000003097 0.000005742 0.000000349 0.000000156 0.000004970 0.000000431 -0.000004691 0.000007954 0.000009620 -0.000000756 0.000000493 -0.000000223 0.000004290 -0.000000088 0.000000032 -0.000004934 -0.000011789 -0.000001169 -0.000004059 -0.000006545 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:-3.5518,-.1914,1.053;-2.7044,-.0323,.0176;-3.4351,-.2405,-1.1177;-4.7103,-.5136,-.7038;-2.9951,-.1756,-2.0988;-4.7816,-.4821,.6654;-5.5766,-.7297,-1.3102;-3.2285,-.0861,2.0777;-.0957,.327,.2266;.4939,.307,-1.0005;1.8124,-.45,-1.0805;-.1191,-.1898,-1.7863;.6761,1.3204,-1.4174;2.8809,.0105,-.0962;1.6879,-1.5138,-.878;2.2526,-.3343,-2.0717;4.198,-.5152,-.5523;2.5996,-.53,1.2687;2.9438,1.4971,-.0318;4.127,-1.5947,-.6514;4.9525,-.2583,.1865;4.4443,-.0681,-1.5112;3.3807,-.1835,1.9407;2.6079,-1.6158,1.2177;1.6217,-.1731,1.5738;2.0131,1.8681,.3866;3.0945,1.8879,-1.0343;3.7779,1.777,.6058;-1.6547,.1681,.0825;-.7009,-2.2576,.8275;-.7583,-2.5741,-.2878;-.6662,-2.0381,1.9664; Gaussian 16 GINC-C0111 OSASU81 Checking optimization ES64L-G16RevC.02 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:-3.5518,-.1913,1.053;-2.7044,-.0323,.0176;-3.4351,-.2405,-1.1177;-4.7103,-.5136,-.7038;-2.9951,-.1756,-2.0988;-4.7816,-.4821,.6654;-5.5766,-.7297,-1.3102;-3.2285,-.0861,2.0777;-.0957,.327,.2266;.4939,.307,-1.0005;1.8124,-.45,-1.0805;-.1191,-.1898,-1.7863;.6761,1.3204,-1.4174;2.8809,.0105,-.0962;1.6879,-1.5138,-.878;2.2526,-.3343,-2.0717;4.198,-.5152,-.5523;2.5996,-.53,1.2687;2.9438,1.4971,-.0318;4.127,-1.5947,-.6514;4.9525,-.2583,.1865;4.4443,-.0681,-1.5112;3.3807,-.1835,1.9407;2.6079,-1.6158,1.2177;1.6217,-.1731,1.5738;2.0131,1.8681,.3866;3.0945,1.8879,-1.0343;3.7779,1.777,.6058;-1.6547,.1681,.0825;-.7009,-2.2576,.8275;-.7583,-2.5741,-.2878;-.6662,-2.0381,1.9664; 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 /apps/gaussian/g16c02/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 R33 1 1 1 2 2 3 3 4 4 9 9 10 10 10 11 11 11 12 12 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 11 12 13 14 15 16 30 31 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3474 1.3218 1.0796 1.3661 1.0706 1.3682 1.0772 1.3714 1.0793 1.3615 1.5737 1.5225 1.1136 1.1109 1.524 1.0901 1.0906 3.3832 2.8877 1.4897 1.4947 1.4893 1.0864 1.0868 1.0862 1.0871 1.0871 1.0848 1.0858 1.0864 1.0865 1.1607 1.1604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 6 1 10 9 9 9 11 11 12 10 10 10 14 14 15 10 10 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 12 1 1 1 2 2 2 3 3 3 4 4 4 6 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 14 14 14 14 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A54 A55 A56 A57 2 31 2 31 29 30 29 30 9 32 9 32 30 1 30 1 -1 -1 -2 -2 174.7366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.8525 180.4145 175.2325 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 3 2 2 5 5 3 7 29 29 29 9 9 9 12 12 12 13 13 13 9 9 11 11 13 13 10 10 10 15 15 15 16 16 16 10 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 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 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 30 2 2 2 2 6 6 3 3 3 3 9 9 4 4 4 4 6 6 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 30 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 31 3 29 3 29 4 4 4 5 4 5 10 10 6 7 6 7 1 1 11 12 13 14 15 16 14 15 16 14 15 16 30 31 30 31 30 31 17 18 19 17 18 19 17 18 19 32 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 32 -0.2888 -177.4491 179.6893 2.5291 0.1821 -179.7952 0.2659 -179.8675 177.3965 -2.7369 173.2988 1.1574 -0.1659 179.8068 179.9862 -0.0411 -0.0041 -179.9789 -140.574 -22.282 95.5739 -55.391 64.1764 -174.8017 -179.7781 -60.2106 60.8113 71.7377 -168.6948 -47.6729 -39.9622 -48.4908 85.4865 76.9579 -163.3745 -171.9032 -163.3542 77.8545 -43.457 73.0865 -45.7047 -167.0162 -41.542 -160.3332 78.3553 26.2265 -55.7214 -175.5259 64.2698 64.2252 -55.5792 -175.7835 -176.797 63.3985 -56.8057 179.8919 60.5426 -59.0909 61.2054 -58.1439 -177.7774 -57.7234 -177.0727 63.2938 65.6569 -54.9581 -174.658 -174.9003 64.4848 -55.2151 -56.3388 -176.9537 63.3464 178.5536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00080 0.00130 0.00287 0.00302 0.00430 0.00489 0.00503 0.00521 0.00659 0.00908 0.01172 0.01975 0.02000 0.02492 0.02733 0.03032 0.03622 0.03694 0.04004 0.04391 0.04521 0.04588 0.04608 0.04649 0.04665 0.04699 0.04776 0.05097 0.05137 0.05425 0.05814 0.05984 0.06322 0.06337 0.06776 0.07094 0.07728 0.10032 0.10611 0.11028 0.11639 0.12238 0.12537 0.12818 0.13277 0.13581 0.13655 0.15144 0.16543 0.16886 0.17230 0.17333 0.17813 0.19127 0.19557 0.20707 0.22535 0.24122 0.24307 0.24400 0.27979 0.28804 0.29653 0.30002 0.31931 0.33205 0.34277 0.34340 0.35104 0.35150 0.35164 0.35215 0.35329 0.35390 0.35422 0.35463 0.35496 0.35687 0.36693 0.37073 0.37421 0.40491 0.41035 0.42749 0.45240 0.46989 0.56382 0.93921 1.12186 Angle between quadratic step and forces= 70.98 degrees. 1 2 0.00028664 0.00000005 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 R33 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 2.54616 2.49788 2.04011 2.58153 2.02307 2.58558 2.03570 2.59154 2.03953 2.57287 2.97387 2.87707 2.10445 2.09927 2.87988 2.05998 2.06099 6.39328 5.45687 2.81519 2.82463 2.81438 2.05298 2.05376 2.05268 2.05430 2.05425 2.04991 2.05183 2.05302 2.05328 2.19350 2.19283 1.96684 2.12886 2.18748 1.85898 2.20455 2.21847 1.85205 2.12849 2.30264 1.92396 2.23705 2.12218 1.82293 1.92300 2.01502 1.98683 1.97790 1.79034 1.86681 1.80539 2.00752 1.95682 1.92265 1.82862 1.84621 1.89487 1.39203 1.69516 1.89180 1.92687 1.93817 1.89480 1.90509 1.90645 1.89734 1.89895 1.90228 1.92013 1.92121 1.92348 1.89020 1.89325 1.88338 1.91969 1.94869 1.92708 1.89810 1.90180 1.89125 1.93005 1.92176 1.92020 2.26205 3.04973 3.17392 3.14883 3.05838 -0.00504 -3.09707 3.13617 0.04414 0.00318 -3.13802 0.00464 -3.13928 3.09615 -0.04777 3.02463 0.02020 -0.00290 3.13822 3.14135 -0.00072 -0.00007 -3.14122 -2.45348 -0.38889 1.66808 -0.96676 1.12009 -3.05086 -3.13772 -1.05087 1.06136 1.25206 -2.94428 -0.83205 -0.69747 -0.84632 1.49202 1.34317 -2.85142 -3.00028 -2.85107 1.35882 -0.75847 1.27560 -0.79770 -2.91498 -0.72504 -2.79834 1.36756 0.45774 -0.97252 -3.06350 1.12172 1.12094 -0.97004 -3.06800 -3.08569 1.10651 -0.99145 3.13971 1.05667 -1.03133 1.06824 -1.01480 -3.10280 -1.00746 -3.09050 1.10469 1.14593 -0.95920 -3.04836 -3.05259 1.12547 -0.96369 -0.98330 -3.08842 1.10560 3.11635 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00023 0.00004 -0.00001 0.00000 -0.00008 -0.00000 0.00000 -0.00038 -0.00025 -0.00002 0.00002 0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00006 -0.00000 -0.00004 -0.00001 0.00006 -0.00003 0.00004 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00006 0.00001 0.00017 -0.00001 0.00015 -0.00001 0.00001 -0.00001 -0.00003 -0.00017 -0.00019 -0.00063 -0.00043 0.00001 0.00001 0.00003 0.00002 -0.00000 0.00000 -0.00010 -0.00005 -0.00004 0.00016 0.00021 0.00017 0.00017 0.00022 0.00017 0.00012 0.00017 0.00012 -0.00006 -0.00016 -0.00005 -0.00015 -0.00005 -0.00015 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00030 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00007 -0.00005 -0.00006 -0.00008 -0.00006 -0.00007 -0.00005 -0.00003 -0.00005 -0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00002 -0.00004 -0.00004 -0.00006 0.00010 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00023 0.00004 -0.00001 0.00000 -0.00008 -0.00000 0.00000 -0.00038 -0.00025 -0.00002 0.00002 0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00006 -0.00000 -0.00004 -0.00001 0.00006 -0.00003 0.00004 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00006 0.00001 0.00017 -0.00001 0.00015 -0.00001 0.00001 -0.00001 -0.00003 -0.00017 -0.00019 -0.00063 -0.00043 0.00001 0.00001 0.00003 0.00002 -0.00000 0.00000 -0.00010 -0.00005 -0.00004 0.00016 0.00021 0.00017 0.00017 0.00022 0.00017 0.00012 0.00017 0.00012 -0.00006 -0.00016 -0.00005 -0.00015 -0.00005 -0.00015 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00030 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00007 -0.00005 -0.00006 -0.00008 -0.00006 -0.00007 -0.00005 -0.00003 -0.00005 -0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00002 -0.00004 -0.00004 -0.00006 0.00010 2.54617 2.49788 2.04012 2.58153 2.02314 2.58558 2.03570 2.59154 2.03953 2.57288 2.97363 2.87711 2.10445 2.09927 2.87980 2.05998 2.06099 6.39290 5.45662 2.81517 2.82465 2.81441 2.05299 2.05376 2.05268 2.05430 2.05425 2.04990 2.05183 2.05302 2.05328 2.19351 2.19283 1.96685 2.12885 2.18748 1.85897 2.20453 2.21848 1.85206 2.12847 2.30265 1.92396 2.23706 2.12216 1.82292 1.92295 2.01502 1.98679 1.97789 1.79039 1.86678 1.80542 2.00753 1.95684 1.92260 1.82864 1.84622 1.89485 1.39200 1.69511 1.89181 1.92690 1.93818 1.89477 1.90509 1.90643 1.89733 1.89897 1.90229 1.92011 1.92121 1.92348 1.89017 1.89323 1.88339 1.91969 1.94871 1.92709 1.89808 1.90179 1.89122 1.93007 1.92177 1.92023 2.26206 3.04970 3.17394 3.14880 3.05832 -0.00503 -3.09690 3.13616 0.04429 0.00317 -3.13800 0.00463 -3.13931 3.09598 -0.04796 3.02400 0.01977 -0.00289 3.13823 3.14138 -0.00069 -0.00007 -3.14122 -2.45358 -0.38895 1.66804 -0.96659 1.12030 -3.05070 -3.13755 -1.05066 1.06153 1.25218 -2.94411 -0.83192 -0.69753 -0.84648 1.49197 1.34302 -2.85147 -3.00042 -2.85106 1.35884 -0.75844 1.27557 -0.79772 -2.91500 -0.72507 -2.79836 1.36755 0.45803 -0.97255 -3.06352 1.12170 1.12093 -0.97004 -3.06800 -3.08574 1.10648 -0.99149 3.13964 1.05662 -1.03139 1.06815 -1.01486 -3.10287 -1.00752 -3.09053 1.10464 1.14591 -0.95922 -3.04839 -3.05259 1.12547 -0.96370 -0.98334 -3.08847 1.10555 3.11645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001793 0.000287 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.203841e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 9 9 10 10 10 11 11 11 12 12 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 11 12 13 14 15 16 30 31 17 18 19 20 21 22 23 24 25 26 27 28 31 32 1.3474 1.3218 1.0796 1.3661 1.0706 1.3682 1.0772 1.3714 1.0793 1.3615 1.5737 1.5225 1.1136 1.1109 1.524 1.0901 1.0906 3.3832 2.8877 1.4897 1.4947 1.4893 1.0864 1.0868 1.0862 1.0871 1.0871 1.0848 1.0858 1.0864 1.0865 1.1607 1.1604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 6 1 10 9 9 9 11 11 12 10 10 10 14 14 15 10 10 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 12 1 1 1 2 2 2 3 3 3 4 4 4 6 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 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 6 8 8 3 29 29 4 5 5 6 7 7 4 29 11 12 13 12 13 13 14 15 16 15 16 16 30 31 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 32 112.6918 121.9747 125.3334 106.5118 126.3112 127.1089 106.1149 121.9535 131.9314 110.2348 128.1735 121.5917 104.4459 110.1799 115.4522 113.8368 113.3255 102.5787 106.9605 103.4411 115.0227 112.1175 110.1595 104.7722 105.7798 108.5682 79.7577 97.1255 108.392 110.4017 111.049 108.5638 109.1536 109.2314 108.7094 108.8021 108.9929 110.0153 110.0771 110.2074 108.3004 108.4752 107.9099 109.99 111.6518 110.4133 108.753 108.965 108.3606 110.5836 110.1087 110.0194 129.6059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 A55 A56 2 31 2 29 30 29 9 32 9 30 1 30 -1 -1 -2 174.7366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.8525 180.4145 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 8 1 1 29 29 1 3 2 2 5 5 3 7 29 29 29 9 9 9 12 12 12 13 13 13 9 9 11 11 13 13 10 10 10 15 15 15 16 16 16 10 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 3 3 3 3 4 4 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 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 4 4 4 4 6 6 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 30 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 10 6 7 6 7 1 1 11 12 13 14 15 16 14 15 16 14 15 16 30 31 30 31 30 31 17 18 19 17 18 19 17 18 19 32 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 -0.2888 -177.4491 179.6893 2.5291 0.1821 -179.7952 0.2659 -179.8675 177.3965 -2.7369 173.2988 1.1574 -0.1659 179.8068 179.9862 -0.0411 -0.0041 -179.9789 -140.574 -22.282 95.5739 -55.391 64.1764 -174.8017 -179.7781 -60.2106 60.8113 71.7377 -168.6948 -47.6729 -39.9622 -48.4908 85.4865 76.9579 -163.3745 -171.9032 -163.3542 77.8545 -43.457 73.0865 -45.7047 -167.0162 -41.542 -160.3332 78.3553 26.2265 -55.7214 -175.5259 64.2698 64.2252 -55.5792 -175.7835 -176.797 63.3985 -56.8057 179.8919 60.5426 -59.0909 61.2054 -58.1439 -177.7774 -57.7234 -177.0727 63.2938 65.6569 -54.9581 -174.658 -174.9003 64.4848 -55.2151 -56.3388 -176.9537 63.3464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1043.5173641254 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 1.347371 0.000000 2.174363 1.366085 0.000000 2.128926 2.185370 1.368230 0.000000 3.200634 2.141095 1.077246 2.236600 0.000000 1.321820 2.221876 2.247375 1.371383 3.305501 0.000000 3.158208 3.240197 2.205039 1.079270 2.755529 2.143886 0.000000 1.079582 2.126372 3.205729 3.180383 4.183952 2.136185 4.171935 0.000000 3.591075 2.641561 3.644269 4.781912 3.750546 4.775397 5.789473 3.662167 0.000000 4.564232 3.373482 3.968689 5.276839 3.689484 5.588216 6.166116 4.846189 1.361507 0.000000 5.778685 4.667091 5.251840 6.533900 4.921828 6.821291 7.397836 5.959669 2.439939 1.522479 0.000000 4.454700 3.156302 3.383091 4.728159 2.892936 5.275834 5.504691 4.960746 2.078309 1.113628 2.072822 0.000000 5.124814 3.913701 4.407799 5.734716 4.022472 6.113427 6.581096 5.425900 2.070146 1.110884 2.130434 1.746240 0.000000 6.537588 5.586558 6.402960 7.633453 6.210629 7.715934 8.576107 6.485343 3.010721 2.569669 1.523966 3.449108 2.884816 0.000000 5.738592 4.721112 5.284302 6.478221 5.021107 6.730552 7.319404 5.911463 2.791065 2.180823 1.090095 2.417246 3.057334 2.087569 0.000000 6.593530 5.387759 5.767940 7.098273 5.250185 7.549378 7.876051 6.879047 3.351723 2.156830 1.090627 2.393219 2.377240 2.101408 1.770576 0.000000 7.920928 6.942706 7.658980 8.909618 7.365331 9.061854 9.806274 7.890157 4.444359 3.820672 2.444263 4.501817 4.064656 1.489735 2.721063 2.475023 0.000000 6.164414 5.472175 6.495840 7.571331 6.539571 7.405911 8.575523 5.900688 3.014121 3.206775 2.478881 4.103627 3.786641 1.494730 2.531293 3.364006 2.423087 0.000000 6.798539 5.851790 6.699922 7.942298 6.506996 8.005305 8.898855 6.712229 3.267205 2.890797 2.484123 3.912226 2.663359 1.489305 3.370301 2.827140 2.427599 2.432846 0.000000 7.989852 7.039631 7.696551 8.903330 7.404944 9.073840 9.764287 7.989214 4.721794 4.115569 2.617615 4.614233 4.581813 2.106620 2.450959 2.668148 1.086392 2.674611 3.367951 0.000000 8.548597 7.662118 8.488467 9.707133 8.270104 9.748463 10.645394 8.398574 5.082247 4.648455 3.391539 5.442283 4.832444 2.108100 3.656164 3.520608 1.086802 2.604117 2.676584 1.780343 0.000000 8.398014 7.310373 7.891089 9.200904 7.463321 9.488154 10.044662 8.470641 4.877246 4.000893 2.694053 4.573312 4.016899 2.110091 3.176262 2.277802 1.086229 3.368055 2.624825 1.780545 1.782295 0.000000 6.989031 6.383478 7.470722 8.518563 7.547716 8.266662 9.544552 6.611324 3.909462 4.150219 3.414412 5.112611 4.566504 2.106282 3.546892 4.170627 2.644466 1.087091 2.627885 3.044289 2.356603 3.613835 0.000000 6.324404 5.671724 6.622993 7.646140 6.668404 7.496351 8.611708 6.094582 3.473698 3.617540 2.697019 4.300472 4.392836 2.108492 2.291050 3.547999 2.621575 1.087062 3.371072 2.408642 2.898842 3.635119 1.780853 0.000000 5.199636 4.599615 5.728870 6.737771 5.899403 6.474766 7.774457 4.877097 2.239313 2.851173 2.675549 3.784288 3.474477 2.099567 2.795246 3.703164 3.357816 1.084765 2.667463 3.639955 3.609215 4.182697 1.796852 1.783539 0.000000 5.971026 5.099240 6.032589 7.215674 5.952827 7.195056 8.199440 5.844062 2.616805 2.582437 2.750660 3.674645 2.311297 2.106345 3.625224 3.309231 3.366812 2.621556 1.085784 4.187718 3.633435 3.641562 2.914453 3.630685 2.393491 0.000000 7.269962 6.198398 6.868221 8.172590 6.517217 8.398681 9.061724 7.318528 3.768745 3.043581 2.666692 3.899970 2.513403 2.109498 3.684335 2.592873 2.687883 3.375550 1.086411 3.652533 3.090096 2.423883 3.636270 4.193281 3.635714 1.785680 0.000000 7.602507 6.755678 7.685570 8.888837 7.549892 8.852764 9.872197 7.397781 4.153445 3.940259 3.415589 4.977682 3.731321 2.101921 4.171261 3.735366 2.602312 2.673953 1.086549 3.615405 2.387104 2.886204 2.404815 3.640660 3.064138 1.780652 1.780196 0.000000 2.160986 1.070562 2.185637 3.227914 2.583148 3.246490 4.257491 2.553868 1.573702 2.410084 3.708848 2.445051 3.001766 4.541837 3.863177 4.489975 5.926591 4.471394 4.788106 6.088861 6.621831 6.308184 5.378819 4.758279 3.615991 4.054091 5.172987 5.689981 0.000000 3.528092 3.101897 3.915137 4.632624 4.261622 4.453128 5.538592 3.559094 2.721693 3.368415 3.636635 3.383178 4.442773 4.338991 3.027939 4.563729 5.379566 3.751358 5.302858 5.092693 6.030743 6.061052 4.711765 3.393055 3.208882 4.957990 5.920829 6.032175 2.710833 0.000000 3.908806 3.215807 3.646921 4.476277 3.746488 4.633795 5.259573 4.229395 3.019936 3.221258 3.427651 2.887653 4.301247 4.467673 2.730598 4.155022 5.373444 4.228017 5.508669 4.995715 6.180708 5.902793 5.273711 3.810010 3.859372 5.279041 5.942217 6.348808 2.908624 1.160748 0.000000 3.545629 3.460561 4.517767 5.080250 5.041736 4.588079 6.046499 3.223119 2.990995 3.955686 4.236671 4.218750 4.952952 4.586126 3.729220 5.265747 5.685376 3.664179 5.433440 5.479408 6.156743 6.487743 4.451640 3.385058 2.977714 4.993232 6.209631 6.012970 3.064904 1.160394 2.318886 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:3.322,.1116,1.0626;2.435,-.5827,.3233;3.1486,-1.1884,-.6717;4.4539,-.828,-.4764;2.6769,-1.8106,-1.4139;4.561,-.0082,.6178;5.3182,-1.1107,-1.0577;3.02,.6938,1.9201;-.1881,-.5088,.6266;-.8083,-1.2047,-.3657;-2.0576,-.5516,-.9407;-.1769,-1.3584,-1.2701;-1.0899,-2.2375,-.0689;-3.1337,-.2072,.0819;-1.8351,.3922,-1.4387;-2.5341,-1.2195,-1.6592;-4.4125,.0321,-.6439;-2.7678,1.0375,.8243;-3.3241,-1.3198,1.0534;-4.2505,.8054,-1.3896;-5.1653,.3557,.0701;-4.7239,-.8906,-1.1251;-3.5567,1.252,1.5408;-2.683,1.8524,.1099;-1.8165,.865,1.3162;-2.4178,-1.4288,1.6413;-3.5366,-2.2339,.5062;-4.161,-1.0702,1.6999;1.3741,-.6083,.4649;.6568,1.8259,-.4883;.7098,1.3748,-1.5565;.6354,2.3653,.5388; 1.1881470 0.2707632 0.2527938 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= 634 633 634 634 634 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -743.311721467501 -743.311721468 1 7.403030904397e+02 -3.823927106668e+03 1.296790273605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763101230 LenY= 14762688424 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. 9705 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= 810000000 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= 1.41D+02 4.64D+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= 3.85D+01 1.81D+00. 96 vectors produced by pass 2 Test12= 2.98D-14 1.01D-09 XBig12= 6.24D-01 8.61D-02. 96 vectors produced by pass 3 Test12= 2.98D-14 1.01D-09 XBig12= 6.75D-03 9.21D-03. 96 vectors produced by pass 4 Test12= 2.98D-14 1.01D-09 XBig12= 3.95D-05 4.68D-04. 96 vectors produced by pass 5 Test12= 2.98D-14 1.01D-09 XBig12= 1.13D-07 2.62D-05. 46 vectors produced by pass 6 Test12= 2.98D-14 1.01D-09 XBig12= 2.28D-10 8.31D-07. 6 vectors produced by pass 7 Test12= 2.98D-14 1.01D-09 XBig12= 4.61D-13 4.55D-08. 3 vectors produced by pass 8 Test12= 2.98D-14 1.01D-09 XBig12= 2.10D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 631 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.617 3.388 176.413 -3.668 24.451 191.408 232.289 7.188 202.355 -5.154 40.048 236.582 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT18468.700S 2026-06-13T22:26:52.000 -19.02448 -19.02403 -18.86870 -14.29574 -14.19098 -14.14417 -10.20866 -10.08860 -10.08613 -10.08299 -10.08086 -10.07819 -10.07090 -10.05452 -10.04472 -1.10969 -1.07077 -0.97466 -0.95820 -0.89766 -0.81535 -0.71150 -0.70219 -0.69811 -0.68695 -0.60649 -0.54999 -0.54198 -0.53487 -0.51673 -0.50308 -0.48040 -0.47610 -0.46720 -0.46497 -0.46202 -0.45755 -0.41001 -0.39726 -0.38935 -0.38598 -0.37679 -0.37519 -0.36301 -0.36004 -0.35789 -0.35620 -0.35428 -0.34848 -0.33387 -0.32549 -0.32375 -0.30961 -0.24800 -0.23978 -0.19923 -0.17835 -0.17419 0.01302 0.02457 0.02877 0.03289 0.04092 0.05605 0.06461 0.06926 0.07649 0.08156 0.08510 0.08980 0.09632 0.10556 0.11370 0.11646 0.12307 0.12499 0.13048 0.13815 0.13998 0.14394 0.15275 0.16072 0.16637 0.16963 0.17383 0.17839 0.19392 0.20657 0.21739 0.22211 0.23654 0.24109 0.24722 0.24863 0.25939 0.26229 0.26658 0.27157 0.28175 0.28213 0.28964 0.29254 0.29698 0.31168 0.31870 0.32983 0.33339 0.33498 0.34009 0.34787 0.35000 0.35599 0.36341 0.36603 0.38177 0.39125 0.39338 0.40049 0.40456 0.40992 0.41381 0.42045 0.42522 0.42780 0.43151 0.43517 0.43933 0.44292 0.44602 0.45563 0.45615 0.45811 0.46382 0.47163 0.47729 0.48415 0.48685 0.49821 0.50101 0.50495 0.51225 0.52248 0.52997 0.53411 0.54568 0.56765 0.57352 0.57512 0.58671 0.59267 0.61058 0.62273 0.62525 0.64172 0.64952 0.65509 0.66497 0.67851 0.68636 0.69216 0.70201 0.70813 0.71945 0.73066 0.74755 0.75159 0.76060 0.80115 0.80716 0.81468 0.82459 0.84044 0.84681 0.85683 0.86453 0.86861 0.88108 0.89070 0.89589 0.91227 0.91985 0.92966 0.93672 0.94941 0.97119 0.98160 0.98761 0.98857 0.99722 1.01192 1.01791 1.03256 1.05083 1.05486 1.07358 1.08193 1.09012 1.09641 1.11598 1.12291 1.14107 1.15270 1.16550 1.16980 1.18010 1.18883 1.19823 1.23451 1.24602 1.26587 1.29276 1.29909 1.30374 1.32837 1.34039 1.36991 1.37169 1.38621 1.39372 1.40424 1.41471 1.42135 1.42346 1.43426 1.43935 1.44710 1.46947 1.48889 1.50035 1.50435 1.50763 1.52074 1.52800 1.53066 1.53670 1.54179 1.55951 1.56439 1.56990 1.57335 1.57771 1.58629 1.58940 1.59398 1.60387 1.61627 1.62557 1.63066 1.64314 1.65411 1.66129 1.67516 1.67925 1.69265 1.70601 1.71902 1.72784 1.74671 1.75236 1.76525 1.77181 1.77951 1.79434 1.81383 1.83500 1.84928 1.85757 1.87861 1.88682 1.89870 1.92594 1.93082 1.94306 1.94633 1.95086 1.96293 1.98270 1.98955 2.00215 2.02422 2.04935 2.06886 2.08610 2.10352 2.10774 2.11536 2.12260 2.13093 2.14697 2.15693 2.18556 2.20059 2.22641 2.23101 2.24975 2.26632 2.27491 2.27560 2.28107 2.28509 2.29142 2.30736 2.32070 2.34468 2.34712 2.35666 2.37575 2.39597 2.40074 2.41135 2.41956 2.43519 2.43980 2.44919 2.46075 2.47320 2.48114 2.49149 2.50370 2.51715 2.52464 2.54077 2.56915 2.57077 2.59075 2.59392 2.60347 2.61317 2.62434 2.64212 2.64687 2.65226 2.65999 2.66813 2.68501 2.69401 2.70373 2.71895 2.72506 2.74671 2.75633 2.77293 2.78414 2.79859 2.80864 2.81304 2.81929 2.82793 2.82988 2.84133 2.85279 2.85588 2.86498 2.87514 2.88573 2.90737 2.90898 2.91984 2.92303 2.93160 2.93818 2.95215 2.95583 2.97600 2.98935 2.99323 2.99705 3.00669 3.01578 3.02496 3.03817 3.05240 3.07127 3.08681 3.09551 3.10833 3.11423 3.12741 3.13835 3.14924 3.15360 3.16482 3.18601 3.18730 3.20060 3.21177 3.22490 3.24210 3.25483 3.27885 3.28558 3.29708 3.30537 3.32122 3.32240 3.34274 3.35690 3.36217 3.37508 3.37762 3.38469 3.39261 3.41168 3.42313 3.42907 3.44243 3.44793 3.45055 3.45999 3.46623 3.47519 3.47972 3.49928 3.50734 3.52251 3.52828 3.54004 3.54431 3.55417 3.57055 3.58496 3.59936 3.60676 3.60906 3.61805 3.64114 3.66281 3.67843 3.70034 3.70669 3.71405 3.72229 3.73822 3.74910 3.77807 3.78567 3.81351 3.83728 3.85828 3.86496 3.87178 3.88708 3.92458 3.93821 3.94596 3.96169 3.97413 4.00210 4.03984 4.09242 4.10166 4.11815 4.17988 4.18594 4.19373 4.22086 4.22707 4.25285 4.26412 4.26842 4.28266 4.34011 4.35245 4.35320 4.36835 4.37949 4.40563 4.41773 4.44219 4.45444 4.51199 4.54619 4.61054 4.62355 4.65760 4.70368 4.74136 4.78022 4.84913 4.86988 4.90201 4.92398 4.94638 4.95074 4.95950 5.04578 5.07028 5.18998 5.20645 5.21456 5.22250 5.23903 5.25620 5.28817 5.28881 5.29559 5.31801 5.33566 5.34110 5.34366 5.34471 5.35012 5.35896 5.38333 5.40276 5.41000 5.41638 5.42845 5.44618 5.46452 5.49899 5.50893 5.56628 5.57149 5.61634 5.63157 5.68679 5.71622 5.75588 5.78550 5.80086 5.86707 5.95340 5.95708 5.96447 6.05965 6.08127 6.13176 6.13916 6.18340 6.19450 6.26832 6.28614 6.31811 6.42679 6.43498 6.48173 6.50848 6.63069 6.65333 6.70335 6.87949 6.98270 7.02205 7.05614 7.07528 7.21599 7.22301 7.24284 7.32605 7.55032 7.73590 22.50561 22.50977 22.53303 22.55183 22.60476 22.74794 22.94179 22.96562 24.17872 32.37341 32.59817 32.72201 44.18026 44.24213 44.38285 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 0.357433 -0.461541 -0.021015 0.057015 0.126742 -0.732839 0.104110 0.129914 -0.895706 0.139404 -0.062939 0.021990 0.019544 0.144707 0.113399 0.097361 -0.131092 -0.193789 -0.188604 0.121752 0.116766 0.120587 0.119400 0.119264 0.131638 0.122920 0.130022 0.121254 0.325134 0.818515 -0.435779 -0.435567 -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 0.487347 -0.136407 0.105727 0.161125 -0.732839 -0.895706 0.180938 0.147821 0.144707 0.228013 0.176513 0.185592 0.818515 -0.435779 -0.435567 0.00000 -8.04548571e+00 -2.46172489e-01 -1.09713476e+00 2.04616648e+02 3.38764445e+00 1.76413319e+02 -3.66783292e+00 2.44506862e+01 1.91407968e+02 -13.8153 -0.0009 -0.0008 -0.0006 3.1722 8.6184 12.0048 24.4637 31.5154 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 8.8505 24.2382 31.3906 51.0763 59.2271 61.6089 82.4857 98.6926 117.5801 121.8656 143.7315 155.9842 248.1047 254.9385 295.1151 305.4831 343.1218 353.1236 370.5168 419.7236 445.7123 457.8340 577.5661 609.2911 645.8788 668.9260 686.2062 720.9915 753.1076 833.1695 854.0202 866.9361 891.3491 905.8132 916.0374 955.4229 966.2232 995.5493 1074.5795 1084.9504 1088.3959 1092.9698 1116.6281 1123.0512 1156.1724 1164.1960 1182.3793 1225.0543 1228.7187 1257.3166 1284.2908 1287.3112 1308.3370 1342.4680 1356.7662 1373.3087 1384.2266 1409.9552 1418.4928 1432.5844 1456.0163 1457.6588 1466.6845 1471.8944 1474.0983 1488.8346 1489.8519 1497.1553 1502.3918 1510.2855 1515.5139 1624.7547 2407.4830 2505.4895 2837.1480 2857.2337 3072.2165 3074.8788 3080.1918 3083.3245 3145.6491 3186.7414 3193.9028 3196.7091 3200.2998 3204.4453 3207.0831 3231.7467 3234.8957 3268.2745 3.8938 4.7010 5.3110 6.9631 6.2262 6.2911 4.5602 5.9917 4.4998 6.0682 4.9984 9.1824 1.0927 3.1939 1.3316 1.4109 2.6165 1.3525 2.0952 2.5861 2.4103 2.1254 2.2282 12.6110 3.3911 12.6656 3.7156 3.1122 1.2375 1.3713 1.3731 2.7148 2.1851 4.2762 6.1227 2.5757 2.4100 2.3742 1.2236 1.4090 1.2381 1.3021 1.4275 1.7337 1.5397 2.3117 6.3055 1.5296 1.4724 1.7107 1.9241 2.3312 1.2398 1.4074 3.3411 13.4895 1.3523 1.1528 1.2267 1.1574 1.0674 1.1320 1.0592 1.0377 1.0516 1.0752 1.0818 3.2043 1.0817 1.1031 2.9085 1.4548 12.8677 1.1442 1.0687 1.0837 1.0433 1.0464 1.0314 1.0341 1.1078 1.1077 1.1077 1.1078 1.1082 1.1085 1.1081 1.0918 1.0962 1.1041 0.0002 0.0016 0.0031 0.0107 0.0129 0.0141 0.0183 0.0344 0.0367 0.0531 0.0608 0.1316 0.0396 0.1223 0.0683 0.0776 0.1815 0.0994 0.1695 0.2684 0.2821 0.2625 0.4379 2.7584 0.8335 3.3391 1.0308 0.9532 0.4135 0.5608 0.5901 1.2021 1.0229 2.0672 3.0271 1.3853 1.3256 1.3864 0.8325 0.9772 0.8641 0.9165 1.0487 1.2883 1.2126 1.8460 5.1937 1.3525 1.3098 1.5934 1.8698 2.2761 1.2504 1.4944 3.6236 14.9893 1.5267 1.3502 1.4543 1.3996 1.3332 1.4171 1.3425 1.3246 1.3463 1.4042 1.4147 4.2317 1.4385 1.4825 3.9358 2.2626 43.9419 4.2319 5.0682 5.2124 5.8019 5.8293 5.7652 5.7924 6.4582 6.6280 6.6574 6.6696 6.6875 6.7063 6.7150 6.7185 6.7586 6.9483 1.9749 1.3908 1.7840 1.6219 1.4528 1.5667 2.7418 6.8292 6.0526 12.2897 40.1598 3.0512 4.5591 71.8724 1.6369 36.1728 109.7402 1.4042 6.6062 11.6248 2.2480 1.1017 26.1567 146.7944 8.6915 59.5036 27.2797 3.6891 68.4543 58.2783 0.4455 49.6164 24.5427 128.5965 20.9752 49.8581 28.3233 28.7530 1.1579 4.5538 62.1101 116.7538 8.9295 128.4723 5.4509 183.0345 9.7122 2.6498 20.0338 1.6761 1.4472 18.7141 0.7516 4.1833 21.4757 11.0396 11.4462 25.8367 70.5690 12.0102 2.8843 3.7873 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