Gaussian 16 GINC-C0002 OSASU81 Checking optimization ES64L-G16RevC.02 3-Jun-2025 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 C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] 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 guess=read geom=checkpoint freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 0 0 0 0 0 0 0 0 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;11;12;18;19;20;30;2;6;15;10;31;32;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0413,-.6036,-.8904;-2.5119,.0147,.1795;-3.5114,.8552,.5853;-4.5868,.6992,-.26;-3.3977,1.5004,1.4452;-4.2873,-.2383,-1.2107;-5.5454,1.1999,-.2396;-2.4893,-1.3493,-1.4501;-.986,-.342,.8232;-.0465,-.5867,1.0983;.5338,-1.252,.0089;2.036,-1.222,.0605;.2674,-2.3194,-.0112;.182,-.8401,-.944;2.6768,.1581,.0009;2.4193,-1.6788,.9723;2.4289,-1.7722,-.7929;4.1134,-.0206,-.3621;2.6121,.8331,1.334;2.0222,1.017,-1.0261;4.5698,-.6979,.3541;4.6039,.948,-.3259;4.1742,-.4365,-1.3636;3.0787,1.8103,1.2427;3.1571,.2262,2.0513;1.5738,.9193,1.6316;.9982,1.2213,-.7273;2.0393,.4985,-1.9808;2.5809,1.946,-1.0972;.3111,3.5023,1.0327;1.2078,4.1774,.7435;-.5863,2.8278,1.3191; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1689596/Gau-1348766.inp" -scrdir="/tmp/slurmtmp.1689596/" nprocshared=28 mem=110GB chk=run.chk #p opt guess=read geom=checkpoint freq scrf=(smd,solvent=ethanol) def2 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,71=1,72=4,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=4/2,8 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=2,14=-2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 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 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 1 16 12 12 1 1 14 1 1 12 12 12 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 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 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 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 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 3.6000000 5.6000000 5.6000000 (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 1 1 1 2 2 3 3 4 4 5 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 2 6 8 3 9 4 5 6 7 32 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 1.3443 1.3374 1.0836 1.3675 1.6941 1.3767 1.081 1.3684 1.0817 3.1116 1.0091 1.4022 1.5034 1.1003 1.0961 1.5228 1.0894 1.0888 1.4925 1.4956 1.4903 1.0863 1.0863 1.0862 1.0867 1.0862 1.0836 1.0861 1.0866 1.0864 1.1591 1.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 6 3 1 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 5 1 1 1 2 2 2 3 3 3 4 4 4 5 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 32 6 8 8 3 9 9 4 5 5 6 7 7 32 4 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 115.5902 121.8016 122.6082 103.3529 124.0773 132.4534 108.6102 121.7333 129.6551 109.4655 128.92 121.6145 108.5046 102.9812 106.7747 112.1716 111.9786 111.362 105.1848 110.0609 105.7241 115.9263 111.8345 108.8776 105.3481 105.9875 108.4967 107.8241 110.8526 111.3773 108.2071 108.9129 109.5778 108.5807 108.6521 108.9049 110.1314 110.2236 110.3018 108.2049 108.3418 108.7916 110.0313 111.2842 110.1092 109.4479 108.8806 108.1836 110.2571 110.0032 110.0282 163.3834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 2 31 2 31 9 30 9 30 10 32 10 32 30 1 30 1 -1 -1 -2 -2 181.5038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8924 186.5124 180.1615 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 6 6 8 8 2 8 1 1 9 9 1 3 2 2 5 5 2 4 3 7 3 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 3 3 3 3 10 10 4 4 4 4 5 5 6 6 32 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 9 3 9 4 4 4 5 4 5 11 11 6 7 6 7 32 32 1 1 30 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 0.0432 176.549 -179.8346 -3.3288 -0.0444 179.8323 -0.0229 179.5886 -176.0996 3.5119 17.668 -165.2141 -0.0023 179.9776 -179.5731 0.4068 44.3081 -136.1702 0.0265 -179.9551 74.6368 158.6712 -83.328 34.8141 -62.0427 58.743 178.624 175.9946 -63.2196 56.6614 62.5378 -176.6765 -56.7955 -162.6475 79.0787 -43.2091 73.1393 -45.1346 -167.4223 -41.7494 -160.0233 77.689 -55.4608 -175.2427 64.5799 64.4981 -55.2838 -175.4613 -176.4517 63.7664 -56.411 -179.9621 60.7687 -58.9283 61.9968 -57.2725 -176.9695 -56.6319 -175.9011 64.4018 65.9066 -54.6786 -174.2376 -175.3042 64.1106 -55.4484 -57.1137 -177.6989 62.7421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1013.7066607753 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 19 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00268 0.00384 0.00430 0.00497 0.00606 0.00631 0.00823 0.01247 0.01439 0.01749 0.02328 0.02420 0.02441 0.02882 0.02954 0.03909 0.04656 0.04931 0.04954 0.05028 0.05354 0.05674 0.05743 0.05928 0.06004 0.06020 0.06053 0.06113 0.06279 0.06510 0.06881 0.08603 0.09166 0.11490 0.11849 0.13772 0.14373 0.14892 0.15525 0.15608 0.15895 0.15974 0.15997 0.16000 0.16000 0.16003 0.16020 0.16069 0.16121 0.16251 0.16732 0.17627 0.18117 0.22032 0.22783 0.23024 0.27199 0.31353 0.32374 0.33025 0.33295 0.33674 0.34127 0.34419 0.34900 0.35018 0.35175 0.35215 0.35238 0.35253 0.35258 0.35314 0.35378 0.35502 0.35627 0.35711 0.35821 0.36315 0.43805 0.44372 0.45113 0.46633 0.48979 0.51027 0.54153 0.56438 1.28157 1.28468 1.36800 -3.41862244e-08 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 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 2.54027 2.52735 2.04776 2.58425 3.20487 2.60152 2.04312 2.58584 2.04413 5.89971 1.90610 2.64985 2.84118 2.07926 2.07154 2.87738 2.05875 2.05754 2.82020 2.82632 2.81647 2.05279 2.05254 2.05249 2.05350 2.05278 2.04763 2.05232 2.05326 2.05294 2.19039 2.18917 2.01752 2.12621 2.13945 1.80376 2.16737 2.31017 1.89571 2.12477 2.26268 1.91049 2.25010 2.12260 1.88831 1.79730 1.86184 1.95838 1.95429 1.94337 1.83562 1.92114 1.84491 2.02311 1.95229 1.90008 1.83877 1.84980 1.89351 1.88174 1.93434 1.94406 1.88884 1.90080 1.91270 1.89567 1.89630 1.90037 1.92193 1.92387 1.92510 1.88881 1.89070 1.89855 1.92072 1.94235 1.92154 1.91039 1.90048 1.88814 1.92433 1.91945 1.92056 2.84837 3.16755 3.14087 3.25463 3.14298 0.00111 3.08386 -3.13754 -0.05479 -0.00123 3.13739 -0.00049 3.13402 -3.07620 0.05832 0.29431 -2.89539 -0.00022 3.14144 -3.13400 0.00767 0.77823 -2.37207 0.00083 -3.14083 1.24951 2.77052 -1.45306 0.60826 -1.08323 1.02520 3.11750 3.07120 -1.10356 0.98875 1.09138 -3.08338 -0.99107 -2.83912 1.37979 -0.75463 1.27565 -0.78862 -2.92304 -0.72943 -2.79370 1.35506 -0.96937 -3.06000 1.12598 1.12390 -0.96673 -3.06393 -3.08112 1.11144 -0.98577 -3.14031 1.06083 -1.02775 1.08291 -0.99914 -3.08772 -0.98771 -3.06976 1.12484 1.15055 -0.95423 -3.04124 -3.05951 1.11890 -0.96812 -0.99630 -3.10108 1.09509 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 -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 -0.00001 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 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00021 -0.00000 0.00001 0.00001 -0.00000 0.00041 0.00005 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00007 -0.00006 -0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00064 -0.00001 0.00007 0.00004 -0.00001 0.00003 0.00000 -0.00006 0.00000 0.00002 0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00003 0.00003 -0.00041 0.00008 -0.00001 -0.00009 0.00000 0.00002 0.00029 0.00009 0.00036 0.00002 -0.00005 -0.00005 -0.00002 -0.00036 -0.00033 -0.00074 -0.00049 0.00007 -0.00002 0.00003 -0.00006 0.00035 0.00039 -0.00005 0.00003 0.00070 -0.00026 -0.00024 -0.00022 0.00003 0.00009 0.00007 0.00002 0.00008 0.00006 0.00005 0.00010 0.00009 0.00004 0.00001 0.00002 -0.00004 -0.00006 -0.00006 -0.00003 -0.00005 -0.00005 -0.00016 -0.00016 -0.00015 -0.00016 -0.00015 -0.00015 -0.00015 -0.00014 -0.00014 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00004 -0.00004 -0.00005 -0.00004 -0.00008 -0.00009 -0.00011 -0.00009 -0.00009 -0.00011 -0.00007 -0.00007 -0.00009 -0.00000 0.00001 -0.00000 0.00000 0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00008 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 -0.00008 0.00009 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00005 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00011 0.00008 0.00015 0.00001 -0.00011 0.00006 -0.00009 0.00009 0.00001 -0.00002 0.00017 0.00014 -0.00002 -0.00005 0.00007 0.00030 -0.00018 -0.00019 -0.00014 -0.00015 0.00003 -0.00001 0.00011 0.00011 -0.00006 -0.00010 -0.00013 -0.00011 0.00001 0.00005 0.00004 0.00004 0.00007 0.00006 0.00004 0.00008 0.00007 -0.00020 -0.00020 -0.00021 -0.00024 -0.00024 -0.00025 -0.00023 -0.00023 -0.00024 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00021 -0.00021 -0.00021 -0.00020 -0.00020 -0.00021 -0.00020 -0.00020 -0.00020 0.00001 0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00010 -0.00000 0.00000 0.00001 -0.00000 0.00033 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00000 -0.00000 -0.00062 -0.00001 0.00011 0.00005 -0.00003 0.00006 -0.00001 -0.00009 0.00001 0.00002 0.00007 -0.00008 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00041 0.00020 0.00008 0.00006 0.00001 -0.00009 0.00036 0.00000 0.00045 0.00002 -0.00007 0.00012 0.00012 -0.00038 -0.00038 -0.00067 -0.00018 -0.00012 -0.00021 -0.00012 -0.00021 0.00038 0.00038 0.00006 0.00014 0.00064 -0.00036 -0.00037 -0.00033 0.00004 0.00013 0.00011 0.00006 0.00015 0.00013 0.00009 0.00018 0.00016 -0.00016 -0.00018 -0.00019 -0.00028 -0.00030 -0.00031 -0.00026 -0.00028 -0.00029 -0.00019 -0.00019 -0.00018 -0.00017 -0.00017 -0.00016 -0.00016 -0.00017 -0.00015 -0.00023 -0.00025 -0.00024 -0.00024 -0.00026 -0.00025 -0.00024 -0.00025 -0.00024 -0.00007 -0.00007 -0.00007 -0.00010 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 2.54027 2.52736 2.04775 2.58425 3.20478 2.60152 2.04312 2.58584 2.04413 5.90004 1.90612 2.64983 2.84119 2.07926 2.07153 2.87736 2.05874 2.05754 2.82017 2.82633 2.81648 2.05280 2.05255 2.05249 2.05349 2.05277 2.04763 2.05233 2.05326 2.05293 2.19040 2.18918 2.01752 2.12623 2.13943 1.80377 2.16736 2.31020 1.89570 2.12481 2.26265 1.91050 2.25010 2.12259 1.88769 1.79729 1.86195 1.95843 1.95426 1.94343 1.83561 1.92106 1.84493 2.02314 1.95236 1.90001 1.83878 1.84978 1.89349 1.88174 1.93435 1.94405 1.88885 1.90079 1.91271 1.89567 1.89631 1.90039 1.92193 1.92387 1.92507 1.88881 1.89070 1.89854 1.92074 1.94235 1.92154 1.91040 1.90046 1.88814 1.92433 1.91944 1.92057 2.84795 3.16775 3.14094 3.25469 3.14300 0.00102 3.08422 -3.13754 -0.05434 -0.00121 3.13732 -0.00037 3.13414 -3.07658 0.05794 0.29364 -2.89558 -0.00034 3.14124 -3.13411 0.00746 0.77862 -2.37169 0.00089 -3.14069 1.25016 2.77016 -1.45343 0.60793 -1.08319 1.02533 3.11761 3.07126 -1.10340 0.98888 1.09147 -3.08320 -0.99092 -2.83928 1.37961 -0.75482 1.27537 -0.78892 -2.92335 -0.72969 -2.79398 1.35478 -0.96955 -3.06019 1.12581 1.12373 -0.96691 -3.06409 -3.08128 1.11127 -0.98592 -3.14054 1.06058 -1.02799 1.08267 -0.99939 -3.08796 -0.98795 -3.07002 1.12460 1.15048 -0.95430 -3.04131 -3.05960 1.11881 -0.96821 -0.99639 -3.10116 1.09501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001676 0.000433 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.709313e-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 5 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 2 6 8 3 9 4 5 6 7 32 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 1.3443 1.3374 1.0836 1.3675 1.6959 1.3767 1.0812 1.3684 1.0817 3.122 1.0087 1.4022 1.5035 1.1003 1.0962 1.5226 1.0894 1.0888 1.4924 1.4956 1.4904 1.0863 1.0862 1.0861 1.0867 1.0863 1.0836 1.086 1.0865 1.0864 1.1591 1.1585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 6 3 1 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 5 1 1 1 2 2 2 3 3 3 4 4 4 5 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 32 6 8 8 3 9 9 4 5 5 6 7 7 32 4 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 115.5954 121.8228 122.5816 103.3477 124.1814 132.3628 108.6161 121.7404 129.642 109.4629 128.9213 121.6158 108.1922 102.9778 106.6755 112.2071 111.9728 111.347 105.1733 110.0733 105.7058 115.9158 111.8581 108.8668 105.3535 105.9856 108.4899 107.8159 110.8297 111.3866 108.2223 108.9079 109.5897 108.6139 108.6497 108.883 110.1185 110.2297 110.2999 108.2208 108.3291 108.7789 110.0493 111.2882 110.0962 109.457 108.8896 108.1823 110.256 109.9763 110.0397 163.1994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 A54 A55 2 31 2 9 30 9 10 32 10 30 1 30 -1 -1 -2 181.4874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9584 186.4765 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 6 6 8 8 2 8 1 1 9 9 1 3 2 2 5 5 2 4 3 7 3 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 3 3 3 3 10 10 4 4 4 4 5 5 6 6 32 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 9 3 9 4 4 4 5 4 5 11 11 6 7 6 7 32 32 1 1 30 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 0.0635 176.6922 -179.7678 -3.139 -0.0706 179.7593 -0.0281 179.5664 -176.2531 3.3414 16.8627 -165.8938 -0.0126 179.9914 -179.5647 0.4393 44.5895 -135.9097 0.0476 -179.9561 71.5919 158.7394 -83.2544 34.8508 -62.0646 58.7395 178.6197 175.9668 -63.2291 56.6511 62.5315 -176.6645 -56.7843 -162.6695 79.0563 -43.2369 73.0895 -45.1848 -167.478 -41.7932 -160.0674 77.6394 -55.5406 -175.325 64.5141 64.3947 -55.3897 -175.5505 -176.535 63.6807 -56.4802 -179.9265 60.7809 -58.8859 62.0464 -57.2463 -176.913 -56.5919 -175.8845 64.4487 65.9217 -54.6733 -174.2505 -175.2968 64.1082 -55.469 -57.0839 -177.6789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0.000000 1.344303 0.000000 2.127553 1.367546 0.000000 2.117354 2.228699 1.376691 0.000000 3.163589 2.143338 1.081018 2.227857 0.000000 1.337392 2.269112 2.241250 1.368359 3.296646 0.000000 3.153819 3.283707 2.221791 1.081677 2.746128 2.143407 0.000000 1.083585 2.125223 3.169746 3.164238 4.162748 2.127127 4.159778 0.000000 2.688717 1.694098 2.804947 3.901730 3.098008 3.878983 4.929044 2.905616 0.000000 3.594997 2.698894 3.787887 4.910516 3.963224 4.841238 5.934660 3.611519 1.009060 0.000000 3.743076 3.303003 4.597434 5.486381 5.009541 5.075282 6.559776 3.358153 1.949617 1.402179 0.000000 5.202488 4.714545 5.946784 6.903316 6.233324 6.524457 7.964547 4.772465 3.238614 2.411924 1.503399 0.000000 3.829421 3.634361 4.971226 5.721635 5.490408 5.149293 6.798983 3.257420 2.485413 2.081246 1.100298 2.082651 0.000000 3.232439 3.041367 4.342125 5.057573 4.899017 4.517579 6.120567 2.766094 2.176081 2.070573 1.096117 2.142942 1.750949 0.000000 5.837073 5.193747 6.254736 7.288431 6.386535 7.079876 8.291475 5.573698 3.787133 3.029095 2.565358 1.522808 3.455944 2.848357 0.000000 5.868890 5.273796 6.460986 7.500608 6.645945 7.198572 8.555250 5.483678 3.661312 2.699742 2.159935 1.089409 2.451206 3.062826 2.093788 0.000000 5.594472 5.343193 6.640021 7.457337 7.047580 6.901810 8.528137 4.979848 4.039657 3.333113 2.122478 1.088796 2.362777 2.437216 2.101845 1.767738 0.000000 7.197826 6.647471 7.733198 8.730529 7.873799 8.446297 9.736398 6.822349 5.245196 4.445009 3.803657 2.436756 4.494424 4.057815 1.492474 2.720360 2.468105 0.000000 6.242871 5.315859 6.169213 7.374537 6.047836 7.431442 8.316052 6.207953 3.819472 3.023237 3.228517 2.485435 4.152828 3.727502 1.495647 2.545144 3.368282 2.420611 0.000000 5.318291 4.797532 5.765763 6.660890 5.976360 6.435902 7.610632 5.112040 3.783686 3.371153 2.904371 2.488847 3.904024 2.615718 1.490291 3.379127 2.828348 2.426998 2.439613 0.000000 7.712747 7.119568 8.232337 9.282906 8.336910 9.006034 10.308810 7.315053 5.586889 4.677204 4.088468 2.604043 4.612348 4.577968 2.107300 2.443149 2.655857 1.086295 2.671406 3.366857 0.000000 7.821473 7.194514 8.166859 9.194337 8.213911 9.013590 10.152848 7.540205 5.850769 5.099995 4.638761 3.384151 5.438798 4.809613 2.108187 3.654808 3.514033 1.086265 2.595281 2.675843 1.781084 0.000000 7.232919 6.876645 8.033382 8.902971 8.305115 8.465229 9.920291 6.726231 5.605235 4.888542 3.975104 2.686476 4.542871 4.034390 2.111323 3.174813 2.270657 1.086166 3.365889 2.618695 1.782004 1.782827 0.000000 6.916004 5.967337 6.691346 7.890036 6.487013 8.029595 8.771851 6.945243 4.618432 3.941243 4.168524 3.417564 5.150742 4.494073 2.105541 3.561114 4.171385 2.645381 1.086659 2.625393 3.050187 2.351656 3.611264 0.000000 6.910979 5.973714 6.856647 8.095274 6.704955 8.140968 9.051494 6.828104 4.358424 3.439751 3.638400 2.705030 4.368548 4.354225 2.106923 2.310305 3.551547 2.607645 1.086160 3.373886 2.393717 2.874879 3.624252 1.780209 0.000000 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AuxInfo=1/0/N:1;3;4;11;12;18;19;20;30;2;6;15;10;31;32;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0368,-.5936,-.8983;-2.5124,.0154,.1793;-3.5157,.8488,.5904;-4.5881,.6982,-.2596;-3.4069,1.4855,1.4574;-4.2829,-.2285,-1.219;-5.5482,1.196,-.2372;-2.4816,-1.3328,-1.4635;-.9849,-.3394,.8251;-.0458,-.5824,1.1015;.5338,-1.2504,.0133;2.0362,-1.2218,.0637;.2665,-2.3176,-.0046;.1815,-.8403,-.9403;2.6781,.1574,.0003;2.4201,-1.677,.976;2.4277,-1.7743,-.789;4.1142,-.0235,-.3628;2.6142,.8355,1.3319;2.024,1.0145,-1.0288;4.5711,-.6982,.3555;4.6053,.9447,-.3307;4.1738,-.4433,-1.3628;3.0808,1.8124,1.2384;3.1591,.2297,2.0502;1.576,.9223,1.6297;1.0003,1.2208,-.7303;2.0401,.4937,-1.9822;2.5834,1.9428,-1.1022;.3047,3.5001,1.0338;1.2012,4.1709,.7343;-.592,2.8299,1.3321; 0.000000 1.344253 0.000000 2.127422 1.367525 0.000000 2.117329 2.228743 1.376665 0.000000 3.163646 2.143521 1.081171 2.227849 0.000000 1.337418 2.269157 2.241198 1.368365 3.296706 0.000000 3.153838 3.283776 2.221806 1.081708 2.746047 2.143452 0.000000 1.083626 2.125429 3.169757 3.164151 4.163009 2.126919 4.159686 0.000000 2.691632 1.695946 2.805688 3.903360 3.097722 3.881602 4.930467 2.909375 0.000000 3.597980 2.700394 3.788133 4.911743 3.962272 4.843806 5.935597 3.615988 1.008663 0.000000 3.743248 3.302945 4.597652 5.486862 5.009924 5.075734 6.560383 3.358640 1.948180 1.402242 0.000000 5.201508 4.715301 5.948831 6.904517 6.236868 6.523985 7.966148 4.770238 3.238108 2.412552 1.503486 0.000000 3.831832 3.633046 4.968393 5.720776 5.485796 5.151269 6.797806 3.263488 2.483415 2.081232 1.100296 2.082571 0.000000 3.228060 3.040240 4.343456 5.057619 4.902503 4.514706 6.121319 2.758359 2.174391 2.070520 1.096210 2.143246 1.750810 0.000000 5.833651 5.195527 6.260135 7.290891 6.396332 7.077441 8.294969 5.566486 3.787422 3.029756 2.565144 1.522642 3.455631 2.848319 0.000000 5.870708 5.275327 6.462388 7.502245 6.647288 7.200423 8.556880 5.486048 3.661439 2.700838 2.160330 1.089445 2.451528 3.063314 2.093744 0.000000 5.591659 5.342746 6.641299 7.457498 7.050783 6.899663 8.528858 4.975014 4.038502 3.333492 2.122421 1.088803 2.362444 2.437298 2.101681 1.767697 0.000000 7.193703 6.648925 7.738608 8.732822 7.883985 8.443123 9.739911 6.814011 5.245215 4.445498 3.803423 2.436423 4.494001 4.057929 1.492386 2.719658 2.468011 0.000000 6.240994 5.318217 6.174630 7.377317 6.057340 7.430245 8.319660 6.203463 3.819818 3.023117 3.227634 2.484936 4.152062 3.726787 1.495625 2.544977 3.368007 2.420754 0.000000 5.311761 4.799668 5.773894 6.664181 5.991418 6.431005 7.615629 5.098945 3.784624 3.372262 2.904513 2.488946 3.903904 2.615845 1.490411 3.379388 2.827987 2.426948 2.439870 0.000000 7.711318 7.121629 8.236878 9.285496 8.344540 9.005185 10.312173 7.311152 5.587412 4.678259 4.089267 2.604874 4.613241 4.579115 2.107644 2.443353 2.657479 1.086292 2.671188 3.367153 0.000000 7.816055 7.196250 8.173677 9.196978 8.227061 9.009172 10.157050 7.529588 5.851113 5.100605 4.638311 3.383782 5.438224 4.809128 2.107999 3.654602 3.513539 1.086156 2.596263 2.674940 1.780854 0.000000 7.227106 6.877048 8.038214 8.904507 8.315019 8.460582 9.923256 6.715308 5.604434 4.888442 3.974214 2.685237 4.541447 4.034127 2.110943 3.172966 2.269304 1.086131 3.365827 2.618800 1.782039 1.782689 0.000000 6.912319 5.969569 6.698010 7.892915 6.499619 8.026734 8.775974 6.937843 4.618626 3.940803 4.167622 3.417290 5.149981 4.493289 2.105728 3.561089 4.171456 2.646253 1.086663 2.625596 3.050230 2.353519 3.612339 0.000000 6.910963 5.976038 6.860630 8.097816 6.711242 8.141313 9.054491 6.826825 4.358680 3.439658 3.637576 2.704434 4.367819 4.353642 2.106831 2.309831 3.551276 2.607501 1.086282 3.374103 2.393053 2.876016 3.623676 1.780509 0.000000 5.474172 4.431852 5.197222 6.451017 5.017527 6.615543 7.369813 5.578297 2.966082 2.274522 2.901630 2.694678 3.857756 3.414089 2.110544 2.810007 3.721089 3.362642 1.083561 2.697493 3.636014 3.608368 4.191441 1.791625 1.778476 0.000000 4.429318 3.823603 4.719926 5.632519 4.927434 5.500156 6.567143 4.379772 2.965581 2.775131 2.622444 2.769432 3.685800 2.227654 2.116402 3.650254 3.318253 3.373369 2.646779 1.086043 4.196693 3.637521 3.638631 2.924775 3.657024 2.447413 0.000000 5.304024 5.062301 6.132889 6.851472 6.518015 6.409730 7.818023 4.904219 4.210223 3.875358 3.048427 2.670017 3.867847 2.513861 2.109603 3.688851 2.591839 2.681756 3.380761 1.086536 3.645792 3.083987 2.411199 3.632439 4.193129 3.666725 1.782452 0.000000 6.169466 5.596880 6.423528 7.327327 6.530252 7.202410 8.211550 6.042775 4.653612 4.259795 3.954981 3.416713 4.972329 3.679818 2.100475 4.177170 3.733510 2.599342 2.674238 1.086368 3.612632 2.383122 2.879328 2.396388 3.633691 3.085323 1.779277 1.780371 0.000000 5.626418 4.561720 4.671356 5.784670 4.244234 6.326386 6.417181 6.112024 4.055672 4.098090 4.864258 5.122082 5.909718 4.769792 4.227812 5.592902 5.970609 5.373952 3.538753 3.659032 6.024024 5.185291 6.021935 3.255338 4.458329 2.935337 2.965014 4.598556 3.490006 0.000000 6.582296 5.600673 5.771223 6.823739 5.382273 7.296960 7.439651 6.977431 5.013048 4.927900 5.509616 5.498054 6.596975 5.381075 4.339101 5.978478 6.258550 5.223300 3.671323 3.707883 5.933685 4.809402 5.875758 3.057723 4.593316 3.390513 3.299805 4.648141 3.201154 1.159106 0.000000 4.761520 3.597027 3.608796 4.800679 3.121992 5.429979 5.449434 5.358576 3.233616 3.463478 4.433461 4.993261 5.387044 4.385458 4.428194 5.432472 5.900454 5.758765 3.775885 3.963917 6.329254 5.773258 6.378746 3.812306 4.620386 2.903040 3.062382 4.834304 4.098238 1.158460 2.317566 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;11;12;18;19;20;30;2;6;15;10;31;32;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1394,-1.2968,.5301;2.5183,-.445,-.3039;3.4532,.5311,-.5121;4.5846,.2163,.2063;3.2587,1.3767,-1.1572;4.3857,-.9589,.8784;5.5173,.7595,.2776;2.6569,-2.1978,.8902;.9697,-.6999,-.9467;.0267,-.9142,-1.2334;-.4492,-1.8945,-.351;-1.9514,-1.947,-.3164;-.1326,-2.9053,-.6489;-.0546,-1.7461,.6609;-2.6505,-.6833,.1662;-2.3729,-2.152,-1.2999;-2.2605,-2.739,.3637;-4.05,-1.048,.5344;-2.705,.3425,-.9208;-1.9706,-.1089,1.3617;-4.5214,-1.5222,-.3217;-4.5861,-.142,.8018;-4.0247,-1.7333,1.3766;-3.209,1.2232,-.5319;-3.2674,-.0712,-1.753;-1.6936,.5738,-1.2332;-.9792,.2361,1.0831;-1.9004,-.8754,2.1286;-2.5661,.725,1.7223;-.5058,2.9565,.003;-1.4108,3.4595,.5242;.3992,2.4538,-.5168; 0.7140776 0.3057936 0.2368036 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= 635 633 634 635 635 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= 635 633 634 635 635 MxSgAt= 32 MxSgA2= 32. 1 -1.01764018e+01 -2.32067798e-01 4.86089935e-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 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 6 8 8 0.000033407 0.000042905 0.000102074 -0.000066483 0.000051181 -0.000076452 -0.000019487 -0.000114652 -0.000090462 0.000016169 -0.000013107 0.000039739 -0.000019054 0.000064291 0.000082217 0.000028398 0.000039997 -0.000082021 -0.000018820 0.000007248 -0.000005477 -0.000036645 -0.000055548 -0.000015584 0.000213931 -0.000096585 -0.000108490 -0.000096305 0.000033598 0.000090076 -0.000066439 0.000128854 0.000076507 0.000104261 -0.000005290 0.000050812 0.000006650 0.000006754 -0.000006859 -0.000066519 0.000002468 -0.000057281 -0.000004166 -0.000023084 -0.000024417 0.000043294 -0.000016376 0.000010798 0.000013218 0.000011288 -0.000001089 -0.000038815 -0.000019799 0.000039272 -0.000026014 0.000034477 -0.000029783 -0.000012148 -0.000058149 -0.000110330 0.000056618 0.000018246 -0.000001889 -0.000033557 -0.000072726 0.000000828 -0.000033205 0.000001507 0.000033307 -0.000011839 0.000022838 0.000006376 0.000017352 -0.000063358 0.000046803 0.000021558 -0.000021262 -0.000003562 0.000028473 0.000018876 -0.000023844 -0.000011233 0.000026649 0.000029321 -0.000016361 0.000002999 0.000007633 -0.000103446 0.000016309 -0.000214088 -0.000009280 -0.000045963 0.000130345 0.000106485 0.000075418 0.000105521 0.000214088 0.000061483 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -743.313115533729 -743.313117090948 -0.000001557219 -743.313117098685 -0.000000007737 -743.313117100206 -0.000000001521 -743.313117102635 -0.000000002429 -743.313117102641 -0.000000000006 -743.313117103 6 7.402884767079e+02 -3.762907062860e+03 1.265634793742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763101230 LenY= 14762688424 Requested convergence on RMS density matrix=1.00D-08 within 32 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) PT24266S Tue Jun 3 19:18:30 2025 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 H O C C H H N H H C C C H H H H H H H H H C O O 0.353014 -0.731592 -0.027259 0.002350 0.083040 -0.761418 0.082948 0.089140 0.394260 -0.676663 0.095660 -0.000521 0.051174 0.079505 0.132325 0.110478 0.108331 -0.138902 -0.214954 -0.202836 0.125530 0.121996 0.124271 0.124936 0.130738 0.145284 0.119686 0.142879 0.131840 0.853409 -0.418202 -0.430449 -0.00000 -19.03574 -19.03524 -18.94153 -14.30398 -14.12972 -14.12176 -10.21618 -10.09849 -10.09487 -10.09215 -10.09190 -10.08707 -10.04637 -10.02532 -10.02340 -1.12046 -1.08186 -0.98680 -0.97138 -0.91555 -0.77127 -0.73593 -0.70747 -0.70371 -0.65369 -0.62652 -0.56511 -0.52478 -0.50554 -0.49782 -0.49116 -0.48893 -0.47578 -0.47506 -0.47152 -0.47017 -0.46604 -0.42972 -0.40981 -0.40028 -0.38765 -0.37552 -0.36426 -0.36272 -0.36051 -0.35552 -0.35463 -0.35247 -0.34394 -0.33436 -0.33401 -0.32578 -0.30108 -0.24250 -0.22962 -0.21388 -0.20770 -0.17411 0.01937 0.02070 0.02619 0.04224 0.04635 0.05443 0.06261 0.06604 0.07173 0.07471 0.08198 0.09098 0.10025 0.10173 0.11157 0.11529 0.11875 0.12188 0.12390 0.13160 0.13782 0.14072 0.14914 0.15708 0.15991 0.16303 0.16770 0.18432 0.19255 0.20110 0.21682 0.22462 0.23034 0.23669 0.24709 0.24967 0.25408 0.26171 0.26456 0.27102 0.27805 0.28491 0.28578 0.29099 0.29894 0.30662 0.30847 0.31215 0.31761 0.33151 0.33894 0.34335 0.34944 0.35920 0.36468 0.37392 0.38169 0.38543 0.38858 0.39374 0.39882 0.40510 0.40813 0.41308 0.41649 0.42514 0.42581 0.42803 0.42980 0.43973 0.44384 0.44896 0.45395 0.45523 0.46055 0.46764 0.47004 0.48004 0.48823 0.49639 0.50231 0.50572 0.51561 0.51919 0.53059 0.54052 0.55344 0.56282 0.57653 0.57926 0.58834 0.59847 0.59900 0.60482 0.62071 0.63464 0.64140 0.65107 0.65482 0.66108 0.67054 0.67950 0.68885 0.69560 0.70326 0.72268 0.73004 0.74934 0.75450 0.76227 0.79149 0.79384 0.80463 0.81063 0.82305 0.82613 0.85672 0.86363 0.86990 0.87711 0.88609 0.88851 0.89096 0.89978 0.92271 0.93199 0.93845 0.96758 0.97288 0.97906 0.98521 0.99164 1.01272 1.02064 1.03740 1.04459 1.06365 1.07242 1.08224 1.10129 1.11126 1.13138 1.14968 1.15738 1.16113 1.16623 1.17863 1.18277 1.20482 1.21564 1.23664 1.25233 1.26616 1.31179 1.31452 1.33463 1.33878 1.36524 1.36894 1.38357 1.39137 1.40535 1.40699 1.40812 1.41845 1.42121 1.42416 1.43135 1.43847 1.44813 1.45982 1.47815 1.49022 1.49551 1.50467 1.51178 1.52125 1.53216 1.53704 1.54964 1.55939 1.56374 1.56864 1.57473 1.58799 1.58982 1.59910 1.60743 1.61459 1.61666 1.62956 1.64384 1.64430 1.67883 1.68174 1.68566 1.69354 1.70525 1.72251 1.72737 1.74107 1.74978 1.76505 1.78129 1.79564 1.80647 1.81943 1.83399 1.85341 1.87155 1.89327 1.90418 1.91737 1.92045 1.92104 1.93528 1.93787 1.96748 1.97914 2.00730 2.00939 2.03164 2.05059 2.06015 2.07194 2.08310 2.10085 2.10455 2.11977 2.12722 2.13290 2.14501 2.15619 2.16911 2.20343 2.22491 2.24147 2.24745 2.26141 2.27221 2.27556 2.28708 2.29896 2.30975 2.31580 2.32732 2.33340 2.35198 2.35826 2.37112 2.38430 2.39772 2.40844 2.42801 2.43397 2.43744 2.44307 2.44772 2.46992 2.47814 2.48876 2.49613 2.50930 2.51682 2.53419 2.53833 2.56303 2.57705 2.58553 2.61864 2.62320 2.63160 2.63611 2.64948 2.65324 2.65991 2.66686 2.67589 2.68453 2.69177 2.69461 2.72003 2.72353 2.73489 2.76628 2.78239 2.78409 2.79418 2.80396 2.81964 2.82272 2.82788 2.83384 2.84529 2.85757 2.86468 2.87183 2.87759 2.89469 2.91867 2.92435 2.92866 2.93815 2.94608 2.95873 2.96773 2.97629 2.98100 2.98290 2.99105 3.00152 3.01944 3.03384 3.04418 3.05020 3.05321 3.06629 3.08095 3.08845 3.10986 3.11752 3.12475 3.13018 3.13730 3.14996 3.15643 3.18218 3.19291 3.19905 3.21936 3.23355 3.24447 3.25795 3.26887 3.28608 3.30509 3.31627 3.32638 3.33351 3.33940 3.34953 3.36619 3.38831 3.39642 3.40718 3.41160 3.41753 3.42164 3.43227 3.43890 3.45406 3.46325 3.47538 3.48384 3.48976 3.49423 3.50280 3.52121 3.52793 3.53196 3.54679 3.55782 3.57352 3.58766 3.59210 3.59731 3.60341 3.60749 3.65439 3.66568 3.66973 3.69566 3.70206 3.71133 3.72742 3.73829 3.75638 3.79119 3.80615 3.83328 3.85153 3.85577 3.89619 3.90044 3.90301 3.91435 3.91685 3.92985 3.95362 4.00001 4.05167 4.06753 4.07879 4.13305 4.16245 4.18487 4.19110 4.20658 4.22901 4.24722 4.25098 4.26361 4.27983 4.31421 4.33580 4.35654 4.36398 4.37194 4.41484 4.42368 4.44464 4.47428 4.49776 4.52275 4.53075 4.61259 4.63695 4.66398 4.68957 4.78539 4.79577 4.86906 4.91029 4.93289 4.95606 4.96308 4.97375 4.99474 5.09001 5.20712 5.20889 5.20892 5.22801 5.26024 5.26845 5.28126 5.28157 5.30198 5.31622 5.32099 5.32357 5.32643 5.34438 5.34926 5.36271 5.36815 5.39462 5.39527 5.41484 5.43312 5.44243 5.46016 5.50900 5.53175 5.55218 5.60280 5.61500 5.63817 5.68098 5.72607 5.76600 5.78168 5.84910 5.91662 5.94398 5.94423 5.94948 5.97193 6.05019 6.06693 6.12643 6.13752 6.22025 6.26521 6.27034 6.40529 6.40686 6.43964 6.44215 6.60130 6.60474 6.62210 6.65014 6.89353 6.92251 6.94331 6.97276 7.01798 7.20221 7.21228 7.23019 7.45835 7.53889 7.70954 22.49830 22.52672 22.52782 22.55850 22.60146 22.63495 22.93654 22.94661 24.11970 32.38673 32.55329 32.71268 44.12429 44.16791 44.30286 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 H O C C H H N H H C C C H H H H H H H H H C O O 0.353147 -0.732008 -0.027437 0.002483 0.083125 -0.761370 0.082927 0.089076 0.394124 -0.676165 0.095316 -0.000747 0.051237 0.079754 0.132248 0.110621 0.108318 -0.138815 -0.214896 -0.202440 0.125565 0.121953 0.124226 0.124956 0.130757 0.145245 0.119481 0.142851 0.131827 0.853112 -0.418366 -0.430106 -0.00000 -1.01771576e+01 -2.25210491e-01 4.78814919e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -25.8678 -0.5724 1.2170 25.9027 -111.8918 -83.0474 -92.6162 23.1540 -10.5755 -2.0873 -16.0400 12.8044 3.2356 23.1540 -10.5755 -2.0873 -430.2114 -1.5646 1.4672 -41.3095 33.4879 -41.8288 -50.4530 9.0306 -8.0300 15.7426 -4882.4309 -1428.8904 -400.3101 429.3626 -255.4255 101.5146 -20.9521 -39.6114 0.6345 -991.2000 -822.7746 -307.5952 45.0633 -9.4513 33.9357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -743.3131171 9.858E-9 6.804E-6 -8.870818,6.7537609,2.1170571,-15.2864001,-13.3806895,1.6635312 C01 [X(C9H17N3O3)] 10.1825289 0.3872319 0.1437967 0.000013748 -0.000004321 -0.000002026 -0.000014591 0.000005759 0.000005530 0.000002316 0.000003720 -0.000000483 0.000005328 0.000015334 -0.000013207 -0.000004385 0.000008230 -0.000009829 -0.000003208 0.000008309 -0.000014700 -0.000000721 -0.000003335 -0.000003038 -0.000003042 0.000002230 -0.000000669 0.000014100 0.000007600 0.000007444 -0.000014420 -0.000017909 -0.000020428 -0.000007543 0.000009037 0.000000815 0.000001541 0.000007133 0.000012140 -0.000000808 0.000003052 0.000009975 0.000009227 -0.000003291 -0.000001532 0.000006359 -0.000011349 0.000006062 -0.000000108 -0.000001918 -0.000002799 -0.000003136 -0.000001589 -0.000000574 -0.000012328 -0.000006982 0.000008039 0.000003935 -0.000001882 0.000010322 0.000002187 0.000004179 0.000001927 -0.000001814 -0.000005163 0.000006988 0.000003696 0.000000994 0.000002152 0.000004509 -0.000004503 0.000003257 0.000000833 -0.000005378 0.000001436 -0.000006615 0.000001122 0.000001061 -0.000002987 0.000002657 -0.000000720 -0.000003522 -0.000002744 -0.000000119 0.000004090 -0.000004376 0.000000755 0.000003523 -0.000007021 -0.000000166 0.000003549 0.000002659 -0.000005680 0.000005715 0.000004809 -0.000002552 -0.000005427 -0.000005064 0.000000619 198.1146 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;30;2;6;15;10;31;32;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0368,-.5936,-.8983;-2.5124,.0154,.1793;-3.5157,.8488,.5904;-4.5881,.6982,-.2596;-3.4069,1.4855,1.4574;-4.2829,-.2285,-1.219;-5.5482,1.196,-.2372;-2.4816,-1.3328,-1.4635;-.9849,-.3394,.8251;-.0458,-.5824,1.1015;.5338,-1.2504,.0133;2.0362,-1.2218,.0637;.2665,-2.3176,-.0046;.1815,-.8403,-.9403;2.6781,.1574,.0003;2.4201,-1.677,.976;2.4277,-1.7743,-.789;4.1142,-.0235,-.3628;2.6142,.8355,1.3319;2.024,1.0145,-1.0288;4.5711,-.6982,.3555;4.6053,.9447,-.3307;4.1738,-.4433,-1.3628;3.0808,1.8124,1.2384;3.1591,.2297,2.0502;1.576,.9223,1.6297;1.0003,1.2208,-.7303;2.0401,.4937,-1.9822;2.5834,1.9428,-1.1022;.3047,3.5001,1.0338;1.2012,4.1709,.7343;-.592,2.8299,1.3321; Gaussian 16 GINC-C0002 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;11;12;18;19;20;30;2;6;15;10;31;32;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0368,-.5936,-.8983;-2.5124,.0154,.1793;-3.5157,.8488,.5904;-4.5881,.6982,-.2596;-3.4069,1.4855,1.4574;-4.2829,-.2285,-1.219;-5.5482,1.196,-.2372;-2.4816,-1.3328,-1.4635;-.9849,-.3394,.8251;-.0458,-.5824,1.1015;.5338,-1.2504,.0133;2.0362,-1.2218,.0637;.2665,-2.3176,-.0046;.1815,-.8403,-.9403;2.6781,.1574,.0003;2.4201,-1.677,.976;2.4277,-1.7743,-.789;4.1142,-.0235,-.3628;2.6142,.8355,1.3319;2.024,1.0145,-1.0288;4.5711,-.6982,.3555;4.6053,.9447,-.3307;4.1738,-.4433,-1.3628;3.0808,1.8124,1.2384;3.1591,.2297,2.0502;1.576,.9223,1.6297;1.0003,1.2208,-.7303;2.0401,.4937,-1.9822;2.5834,1.9428,-1.1022;.3047,3.5001,1.0338;1.2012,4.1709,.7343;-.592,2.8299,1.3321; 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 1 16 12 12 1 1 14 1 1 12 12 12 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 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 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 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 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 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 1 1 1 2 2 3 3 4 4 5 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 2 6 8 3 9 4 5 6 7 32 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 1.3443 1.3374 1.0836 1.3675 1.6959 1.3767 1.0812 1.3684 1.0817 3.122 1.0087 1.4022 1.5035 1.1003 1.0962 1.5226 1.0894 1.0888 1.4924 1.4956 1.4904 1.0863 1.0862 1.0861 1.0867 1.0863 1.0836 1.086 1.0865 1.0864 1.1591 1.1585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 6 3 1 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 5 1 1 1 2 2 2 3 3 3 4 4 4 5 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 32 6 8 8 3 9 9 4 5 5 6 7 7 32 4 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 115.5954 121.8228 122.5816 103.3477 124.1814 132.3628 108.6161 121.7404 129.642 109.4629 128.9213 121.6158 108.1922 102.9778 106.6755 112.2071 111.9728 111.347 105.1733 110.0733 105.7058 115.9158 111.8581 108.8668 105.3535 105.9856 108.4899 107.8159 110.8297 111.3866 108.2223 108.9079 109.5897 108.6139 108.6497 108.883 110.1185 110.2297 110.2999 108.2208 108.3291 108.7789 110.0493 111.2882 110.0962 109.457 108.8896 108.1823 110.256 109.9763 110.0397 163.1994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A53 A54 A55 A56 2 31 2 31 9 30 9 30 10 32 10 32 30 1 30 1 -1 -1 -2 -2 181.4874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9584 186.4765 180.0797 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 6 6 8 8 2 8 1 1 9 9 1 3 2 2 5 5 2 4 3 7 3 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 3 3 3 3 10 10 4 4 4 4 5 5 6 6 32 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 9 3 9 4 4 4 5 4 5 11 11 6 7 6 7 32 32 1 1 30 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 0.0635 176.6922 -179.7678 -3.139 -0.0706 179.7593 -0.0281 179.5664 -176.2531 3.3414 16.8627 -165.8938 -0.0126 179.9914 -179.5647 0.4393 44.5895 -135.9097 0.0476 -179.9561 71.5919 158.7394 -83.2544 34.8508 -62.0646 58.7395 178.6197 175.9668 -63.2291 56.6511 62.5315 -176.6645 -56.7843 -162.6695 79.0563 -43.2369 73.0895 -45.1848 -167.478 -41.7932 -160.0674 77.6394 -55.5406 -175.325 64.5141 64.3947 -55.3897 -175.5505 -176.535 63.6807 -56.4802 -179.9265 60.7809 -58.8859 62.0464 -57.2463 -176.913 -56.5919 -175.8845 64.4487 65.9217 -54.6733 -174.2505 -175.2968 64.1082 -55.469 -57.0839 -177.6789 62.7439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00112 0.00221 0.00294 0.00332 0.00384 0.00403 0.00468 0.00564 0.00624 0.00917 0.01149 0.01802 0.01919 0.02005 0.02278 0.02545 0.03665 0.03967 0.04453 0.04544 0.04586 0.04626 0.04642 0.04668 0.04685 0.04736 0.05114 0.05323 0.05390 0.05644 0.06254 0.06384 0.06941 0.07403 0.08883 0.10349 0.10462 0.11447 0.11800 0.12379 0.12441 0.12723 0.13602 0.14136 0.15262 0.16282 0.16570 0.16756 0.17200 0.17487 0.18330 0.19347 0.19661 0.21391 0.22696 0.23810 0.25742 0.28274 0.29285 0.29708 0.31350 0.32082 0.32711 0.33961 0.34594 0.34777 0.34849 0.35345 0.35379 0.35392 0.35413 0.35467 0.35539 0.35562 0.35583 0.35715 0.35891 0.36149 0.37251 0.38013 0.38713 0.41117 0.44613 0.46167 0.51977 0.53829 0.97013 1.16351 1.52126 Angle between quadratic step and forces= 66.04 degrees. 1 2 0.00094648 0.00000091 0.00000063 0.00000011 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 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 2.54027 2.52735 2.04776 2.58425 3.20487 2.60152 2.04312 2.58584 2.04413 5.89971 1.90610 2.64985 2.84118 2.07926 2.07154 2.87738 2.05875 2.05754 2.82020 2.82632 2.81647 2.05279 2.05254 2.05249 2.05350 2.05278 2.04763 2.05232 2.05326 2.05294 2.19039 2.18917 2.01752 2.12621 2.13945 1.80376 2.16737 2.31017 1.89571 2.12477 2.26268 1.91049 2.25010 2.12260 1.88831 1.79730 1.86184 1.95838 1.95429 1.94337 1.83562 1.92114 1.84491 2.02311 1.95229 1.90008 1.83877 1.84980 1.89351 1.88174 1.93434 1.94406 1.88884 1.90080 1.91270 1.89567 1.89630 1.90037 1.92193 1.92387 1.92510 1.88881 1.89070 1.89855 1.92072 1.94235 1.92154 1.91039 1.90048 1.88814 1.92433 1.91945 1.92056 2.84837 3.16755 3.14087 3.25463 3.14298 0.00111 3.08386 -3.13754 -0.05479 -0.00123 3.13739 -0.00049 3.13402 -3.07620 0.05832 0.29431 -2.89539 -0.00022 3.14144 -3.13400 0.00767 0.77823 -2.37207 0.00083 -3.14083 1.24951 2.77052 -1.45306 0.60826 -1.08323 1.02520 3.11750 3.07120 -1.10356 0.98875 1.09138 -3.08338 -0.99107 -2.83912 1.37979 -0.75463 1.27565 -0.78862 -2.92304 -0.72943 -2.79370 1.35506 -0.96937 -3.06000 1.12598 1.12390 -0.96673 -3.06393 -3.08112 1.11144 -0.98577 -3.14031 1.06083 -1.02775 1.08291 -0.99914 -3.08772 -0.98771 -3.06976 1.12484 1.15055 -0.95423 -3.04124 -3.05951 1.11890 -0.96812 -0.99630 -3.10108 1.09509 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 -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 -0.00001 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 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00047 0.00000 -0.00000 -0.00000 -0.00000 0.00057 -0.00010 -0.00003 0.00002 -0.00001 -0.00002 -0.00006 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00099 0.00105 -0.00000 0.00006 -0.00005 0.00001 -0.00000 -0.00001 -0.00051 -0.00002 0.00025 0.00004 -0.00007 0.00009 -0.00003 -0.00009 0.00005 0.00003 0.00008 -0.00009 0.00002 -0.00004 -0.00001 -0.00002 0.00004 -0.00004 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00005 -0.00003 -0.00214 0.00015 0.00001 0.00007 -0.00001 -0.00000 0.00092 0.00005 0.00097 0.00000 -0.00005 0.00000 0.00009 -0.00092 -0.00083 -0.00017 0.00093 -0.00000 -0.00031 -0.00010 -0.00042 0.00002 0.00013 -0.00000 0.00028 -0.00045 -0.00087 -0.00093 -0.00085 -0.00006 0.00005 0.00003 0.00002 0.00014 0.00011 0.00002 0.00014 0.00011 -0.00022 -0.00023 -0.00025 -0.00035 -0.00037 -0.00038 -0.00034 -0.00035 -0.00037 -0.00016 -0.00018 -0.00016 -0.00012 -0.00014 -0.00012 -0.00011 -0.00013 -0.00010 -0.00031 -0.00032 -0.00032 -0.00031 -0.00032 -0.00032 -0.00033 -0.00034 -0.00033 0.00004 0.00006 0.00011 -0.00001 0.00001 0.00006 0.00001 0.00003 0.00008 0.00001 0.00002 -0.00001 -0.00000 0.00047 0.00000 -0.00000 -0.00000 -0.00000 0.00057 -0.00010 -0.00003 0.00002 -0.00001 -0.00002 -0.00006 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00099 0.00105 -0.00000 0.00006 -0.00005 0.00001 -0.00000 -0.00001 -0.00051 -0.00002 0.00025 0.00004 -0.00007 0.00009 -0.00003 -0.00009 0.00005 0.00003 0.00008 -0.00009 0.00002 -0.00004 -0.00001 -0.00002 0.00004 -0.00004 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00005 -0.00003 -0.00214 0.00015 0.00001 0.00007 -0.00001 -0.00000 0.00092 0.00005 0.00097 0.00000 -0.00005 0.00000 0.00009 -0.00092 -0.00083 -0.00017 0.00093 -0.00000 -0.00031 -0.00010 -0.00042 0.00002 0.00013 -0.00000 0.00028 -0.00045 -0.00087 -0.00093 -0.00085 -0.00006 0.00005 0.00003 0.00002 0.00014 0.00011 0.00002 0.00014 0.00011 -0.00022 -0.00023 -0.00025 -0.00035 -0.00037 -0.00038 -0.00034 -0.00035 -0.00037 -0.00016 -0.00018 -0.00016 -0.00012 -0.00014 -0.00012 -0.00011 -0.00013 -0.00010 -0.00031 -0.00032 -0.00032 -0.00031 -0.00032 -0.00032 -0.00033 -0.00034 -0.00033 0.00004 0.00006 0.00011 -0.00001 0.00001 0.00006 0.00001 0.00003 0.00008 2.54028 2.52737 2.04774 2.58425 3.20535 2.60152 2.04311 2.58583 2.04413 5.90028 1.90599 2.64982 2.84120 2.07925 2.07151 2.87732 2.05874 2.05755 2.82017 2.82633 2.81649 2.05280 2.05255 2.05250 2.05349 2.05276 2.04763 2.05234 2.05326 2.05293 2.19040 2.18918 2.01753 2.12621 2.13944 1.80376 2.16639 2.31121 1.89571 2.12483 2.26263 1.91050 2.25010 2.12259 1.88780 1.79729 1.86209 1.95843 1.95422 1.94346 1.83559 1.92105 1.84497 2.02314 1.95237 1.89999 1.83879 1.84976 1.89349 1.88172 1.93438 1.94402 1.88884 1.90081 1.91271 1.89567 1.89631 1.90040 1.92194 1.92386 1.92506 1.88880 1.89070 1.89854 1.92074 1.94235 1.92154 1.91040 1.90045 1.88815 1.92432 1.91949 1.92053 2.84623 3.16771 3.14088 3.25470 3.14297 0.00111 3.08478 -3.13749 -0.05382 -0.00123 3.13734 -0.00049 3.13412 -3.07712 0.05749 0.29414 -2.89447 -0.00022 3.14113 -3.13410 0.00725 0.77825 -2.37194 0.00083 -3.14054 1.24906 2.76965 -1.45399 0.60741 -1.08329 1.02525 3.11753 3.07122 -1.10342 0.98886 1.09140 -3.08324 -0.99096 -2.83933 1.37956 -0.75487 1.27530 -0.78899 -2.92343 -0.72976 -2.79406 1.35470 -0.96953 -3.06018 1.12582 1.12377 -0.96688 -3.06406 -3.08122 1.11131 -0.98587 -3.14062 1.06050 -1.02807 1.08260 -0.99946 -3.08803 -0.98804 -3.07010 1.12451 1.15059 -0.95417 -3.04114 -3.05952 1.11891 -0.96806 -0.99630 -3.10105 1.09516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.003670 0.000947 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.653277e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 567 A 567 901 642 58 58 1013.6646740630 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 1.344253 0.000000 2.127422 1.367525 0.000000 2.117329 2.228743 1.376665 0.000000 3.163646 2.143521 1.081171 2.227849 0.000000 1.337418 2.269157 2.241198 1.368365 3.296706 0.000000 3.153838 3.283776 2.221806 1.081708 2.746047 2.143452 0.000000 1.083626 2.125429 3.169757 3.164151 4.163009 2.126919 4.159686 0.000000 2.691632 1.695946 2.805688 3.903360 3.097722 3.881602 4.930467 2.909375 0.000000 3.597980 2.700394 3.788133 4.911743 3.962272 4.843806 5.935597 3.615988 1.008663 0.000000 3.743248 3.302945 4.597652 5.486862 5.009924 5.075734 6.560383 3.358640 1.948180 1.402242 0.000000 5.201508 4.715301 5.948831 6.904517 6.236868 6.523985 7.966148 4.770238 3.238108 2.412552 1.503486 0.000000 3.831832 3.633046 4.968393 5.720776 5.485796 5.151269 6.797806 3.263488 2.483415 2.081232 1.100296 2.082571 0.000000 3.228060 3.040240 4.343456 5.057619 4.902503 4.514706 6.121319 2.758359 2.174391 2.070520 1.096210 2.143246 1.750810 0.000000 5.833651 5.195527 6.260135 7.290891 6.396332 7.077441 8.294969 5.566486 3.787422 3.029756 2.565144 1.522642 3.455631 2.848319 0.000000 5.870708 5.275327 6.462388 7.502245 6.647288 7.200423 8.556880 5.486048 3.661439 2.700838 2.160330 1.089445 2.451528 3.063314 2.093744 0.000000 5.591659 5.342746 6.641299 7.457498 7.050783 6.899663 8.528858 4.975014 4.038502 3.333492 2.122421 1.088803 2.362444 2.437298 2.101681 1.767697 0.000000 7.193703 6.648925 7.738608 8.732822 7.883985 8.443123 9.739911 6.814011 5.245215 4.445498 3.803423 2.436423 4.494001 4.057929 1.492386 2.719658 2.468011 0.000000 6.240994 5.318217 6.174630 7.377317 6.057340 7.430245 8.319660 6.203463 3.819818 3.023117 3.227634 2.484936 4.152062 3.726787 1.495625 2.544977 3.368007 2.420754 0.000000 5.311761 4.799668 5.773894 6.664181 5.991418 6.431005 7.615629 5.098945 3.784624 3.372262 2.904513 2.488946 3.903904 2.615845 1.490411 3.379388 2.827987 2.426948 2.439870 0.000000 7.711318 7.121629 8.236878 9.285496 8.344540 9.005185 10.312173 7.311152 5.587412 4.678259 4.089267 2.604874 4.613241 4.579115 2.107644 2.443353 2.657479 1.086292 2.671188 3.367153 0.000000 7.816055 7.196250 8.173677 9.196978 8.227061 9.009172 10.157050 7.529588 5.851113 5.100605 4.638311 3.383782 5.438224 4.809128 2.107999 3.654602 3.513539 1.086156 2.596263 2.674940 1.780854 0.000000 7.227106 6.877048 8.038214 8.904507 8.315019 8.460582 9.923256 6.715308 5.604434 4.888442 3.974214 2.685237 4.541447 4.034127 2.110943 3.172966 2.269304 1.086131 3.365827 2.618800 1.782039 1.782689 0.000000 6.912319 5.969569 6.698010 7.892915 6.499619 8.026734 8.775974 6.937843 4.618626 3.940803 4.167622 3.417290 5.149981 4.493289 2.105728 3.561089 4.171456 2.646253 1.086663 2.625596 3.050230 2.353519 3.612339 0.000000 6.910963 5.976038 6.860630 8.097816 6.711242 8.141313 9.054491 6.826825 4.358680 3.439658 3.637576 2.704434 4.367819 4.353642 2.106831 2.309831 3.551276 2.607501 1.086282 3.374103 2.393053 2.876016 3.623676 1.780509 0.000000 5.474172 4.431852 5.197222 6.451017 5.017527 6.615543 7.369813 5.578297 2.966082 2.274522 2.901630 2.694678 3.857756 3.414089 2.110544 2.810007 3.721089 3.362642 1.083561 2.697493 3.636014 3.608368 4.191441 1.791625 1.778476 0.000000 4.429318 3.823603 4.719926 5.632519 4.927434 5.500156 6.567143 4.379772 2.965581 2.775131 2.622444 2.769432 3.685800 2.227654 2.116402 3.650254 3.318253 3.373369 2.646779 1.086043 4.196693 3.637521 3.638631 2.924775 3.657024 2.447413 0.000000 5.304024 5.062301 6.132889 6.851472 6.518015 6.409730 7.818023 4.904219 4.210223 3.875358 3.048427 2.670017 3.867847 2.513861 2.109603 3.688851 2.591839 2.681756 3.380761 1.086536 3.645792 3.083987 2.411199 3.632439 4.193129 3.666725 1.782452 0.000000 6.169466 5.596880 6.423528 7.327327 6.530252 7.202410 8.211550 6.042775 4.653612 4.259795 3.954981 3.416713 4.972329 3.679818 2.100475 4.177170 3.733510 2.599342 2.674238 1.086368 3.612632 2.383122 2.879328 2.396388 3.633691 3.085323 1.779277 1.780371 0.000000 5.626418 4.561720 4.671356 5.784670 4.244234 6.326386 6.417181 6.112024 4.055672 4.098090 4.864258 5.122082 5.909718 4.769792 4.227812 5.592902 5.970609 5.373952 3.538753 3.659032 6.024024 5.185291 6.021935 3.255338 4.458329 2.935337 2.965014 4.598556 3.490006 0.000000 6.582296 5.600673 5.771223 6.823739 5.382273 7.296960 7.439651 6.977431 5.013048 4.927900 5.509616 5.498054 6.596975 5.381075 4.339101 5.978478 6.258550 5.223300 3.671323 3.707883 5.933685 4.809402 5.875758 3.057723 4.593316 3.390513 3.299805 4.648141 3.201154 1.159106 0.000000 4.761520 3.597027 3.608796 4.800679 3.121992 5.429979 5.449434 5.358576 3.233616 3.463478 4.433461 4.993261 5.387044 4.385458 4.428194 5.432472 5.900454 5.758765 3.775885 3.963917 6.329254 5.773258 6.378746 3.812306 4.620386 2.903040 3.062382 4.834304 4.098238 1.158460 2.317566 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;11;12;18;19;20;30;2;6;15;10;31;32;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1394,-1.2968,.5301;2.5183,-.445,-.3039;3.4532,.5311,-.5121;4.5846,.2163,.2063;3.2587,1.3767,-1.1572;4.3857,-.9589,.8784;5.5173,.7595,.2776;2.6569,-2.1978,.8902;.9697,-.6999,-.9467;.0267,-.9142,-1.2334;-.4492,-1.8945,-.351;-1.9514,-1.947,-.3164;-.1326,-2.9053,-.6489;-.0546,-1.7461,.6609;-2.6505,-.6833,.1662;-2.3729,-2.152,-1.2999;-2.2605,-2.739,.3637;-4.05,-1.048,.5344;-2.705,.3425,-.9208;-1.9706,-.1089,1.3617;-4.5214,-1.5222,-.3217;-4.5861,-.142,.8018;-4.0247,-1.7333,1.3766;-3.209,1.2232,-.5319;-3.2674,-.0712,-1.753;-1.6936,.5738,-1.2332;-.9792,.2361,1.0831;-1.9004,-.8754,2.1286;-2.5661,.725,1.7223;-.5058,2.9565,.003;-1.4108,3.4595,.5242;.3992,2.4538,-.5168; 0.7140776 0.3057936 0.2368036 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= 635 633 634 635 635 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -743.313117102699 -743.313117103 1 7.402884697903e+02 -3.762907035894e+03 1.265634773694e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763101230 LenY= 14762688424 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9712 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.98D-14 1.01D-09 XBig12= 1.47D+02 4.76D+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= 7.34D+01 3.31D+00. 96 vectors produced by pass 2 Test12= 2.98D-14 1.01D-09 XBig12= 1.54D+00 1.74D-01. 96 vectors produced by pass 3 Test12= 2.98D-14 1.01D-09 XBig12= 2.09D-02 1.29D-02. 96 vectors produced by pass 4 Test12= 2.98D-14 1.01D-09 XBig12= 1.18D-04 9.63D-04. 95 vectors produced by pass 5 Test12= 2.98D-14 1.01D-09 XBig12= 4.11D-07 8.28D-05. 46 vectors produced by pass 6 Test12= 2.98D-14 1.01D-09 XBig12= 9.12D-10 2.03D-06. 6 vectors produced by pass 7 Test12= 2.98D-14 1.01D-09 XBig12= 1.41D-12 1.16D-07. 3 vectors produced by pass 8 Test12= 2.98D-14 1.01D-09 XBig12= 3.95D-15 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 630 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.624 1.318 185.768 1.627 -9.322 167.734 244.458 -3.496 216.779 1.706 -13.546 196.413 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT16069.800S Tue Jun 3 19:28:36 2025 -19.03573 -19.03524 -18.94153 -14.30398 -14.12972 -14.12176 -10.21618 -10.09849 -10.09487 -10.09215 -10.09190 -10.08707 -10.04637 -10.02532 -10.02340 -1.12046 -1.08186 -0.98680 -0.97138 -0.91555 -0.77127 -0.73593 -0.70747 -0.70371 -0.65369 -0.62652 -0.56511 -0.52478 -0.50554 -0.49782 -0.49116 -0.48893 -0.47578 -0.47506 -0.47152 -0.47017 -0.46604 -0.42972 -0.40981 -0.40028 -0.38765 -0.37552 -0.36426 -0.36272 -0.36051 -0.35552 -0.35463 -0.35247 -0.34394 -0.33436 -0.33401 -0.32578 -0.30108 -0.24250 -0.22962 -0.21388 -0.20770 -0.17411 0.01937 0.02070 0.02619 0.04224 0.04635 0.05443 0.06261 0.06604 0.07173 0.07471 0.08198 0.09098 0.10025 0.10173 0.11157 0.11529 0.11875 0.12188 0.12390 0.13160 0.13782 0.14072 0.14914 0.15708 0.15991 0.16303 0.16770 0.18432 0.19255 0.20110 0.21682 0.22462 0.23034 0.23669 0.24709 0.24967 0.25408 0.26171 0.26456 0.27102 0.27805 0.28491 0.28578 0.29099 0.29894 0.30662 0.30847 0.31215 0.31761 0.33151 0.33894 0.34335 0.34944 0.35920 0.36468 0.37392 0.38169 0.38543 0.38858 0.39374 0.39882 0.40510 0.40813 0.41308 0.41649 0.42514 0.42581 0.42803 0.42980 0.43973 0.44384 0.44896 0.45395 0.45523 0.46055 0.46764 0.47004 0.48004 0.48823 0.49639 0.50231 0.50572 0.51561 0.51919 0.53059 0.54052 0.55344 0.56282 0.57653 0.57926 0.58834 0.59847 0.59900 0.60482 0.62071 0.63464 0.64140 0.65107 0.65482 0.66108 0.67054 0.67950 0.68885 0.69560 0.70326 0.72268 0.73004 0.74934 0.75450 0.76227 0.79149 0.79384 0.80463 0.81063 0.82305 0.82613 0.85672 0.86363 0.86990 0.87711 0.88609 0.88851 0.89096 0.89978 0.92271 0.93199 0.93845 0.96758 0.97288 0.97906 0.98521 0.99164 1.01272 1.02064 1.03740 1.04459 1.06365 1.07242 1.08224 1.10129 1.11126 1.13138 1.14969 1.15738 1.16113 1.16623 1.17863 1.18277 1.20482 1.21564 1.23664 1.25233 1.26616 1.31179 1.31452 1.33463 1.33878 1.36524 1.36894 1.38357 1.39137 1.40535 1.40699 1.40812 1.41845 1.42121 1.42416 1.43135 1.43847 1.44813 1.45982 1.47815 1.49022 1.49551 1.50467 1.51178 1.52125 1.53216 1.53704 1.54964 1.55939 1.56374 1.56864 1.57473 1.58799 1.58982 1.59910 1.60743 1.61459 1.61666 1.62956 1.64384 1.64430 1.67883 1.68174 1.68566 1.69354 1.70525 1.72251 1.72737 1.74107 1.74978 1.76505 1.78129 1.79564 1.80647 1.81943 1.83399 1.85341 1.87155 1.89327 1.90418 1.91737 1.92045 1.92104 1.93528 1.93787 1.96748 1.97914 2.00730 2.00939 2.03164 2.05059 2.06015 2.07194 2.08310 2.10085 2.10455 2.11977 2.12722 2.13290 2.14501 2.15619 2.16911 2.20343 2.22491 2.24147 2.24745 2.26141 2.27221 2.27556 2.28708 2.29896 2.30975 2.31580 2.32732 2.33340 2.35198 2.35826 2.37112 2.38430 2.39772 2.40844 2.42801 2.43397 2.43744 2.44307 2.44772 2.46992 2.47814 2.48876 2.49613 2.50930 2.51682 2.53419 2.53833 2.56303 2.57705 2.58553 2.61864 2.62320 2.63160 2.63611 2.64948 2.65324 2.65991 2.66686 2.67589 2.68453 2.69177 2.69461 2.72003 2.72353 2.73489 2.76628 2.78239 2.78409 2.79418 2.80396 2.81964 2.82272 2.82788 2.83384 2.84529 2.85757 2.86468 2.87183 2.87759 2.89469 2.91867 2.92435 2.92866 2.93815 2.94608 2.95873 2.96773 2.97629 2.98100 2.98290 2.99105 3.00153 3.01944 3.03384 3.04418 3.05020 3.05321 3.06629 3.08095 3.08845 3.10986 3.11752 3.12475 3.13018 3.13730 3.14996 3.15643 3.18218 3.19291 3.19905 3.21936 3.23355 3.24447 3.25795 3.26887 3.28608 3.30510 3.31627 3.32638 3.33351 3.33940 3.34953 3.36619 3.38831 3.39642 3.40718 3.41160 3.41753 3.42164 3.43227 3.43890 3.45406 3.46325 3.47538 3.48384 3.48976 3.49423 3.50280 3.52121 3.52793 3.53196 3.54679 3.55782 3.57352 3.58766 3.59210 3.59731 3.60341 3.60749 3.65439 3.66568 3.66973 3.69566 3.70206 3.71133 3.72742 3.73829 3.75638 3.79119 3.80615 3.83328 3.85153 3.85577 3.89619 3.90045 3.90301 3.91435 3.91685 3.92985 3.95362 4.00001 4.05167 4.06753 4.07879 4.13305 4.16245 4.18487 4.19110 4.20658 4.22901 4.24722 4.25098 4.26361 4.27983 4.31421 4.33580 4.35654 4.36398 4.37194 4.41484 4.42368 4.44464 4.47428 4.49776 4.52275 4.53075 4.61259 4.63695 4.66398 4.68957 4.78539 4.79577 4.86906 4.91029 4.93289 4.95606 4.96308 4.97375 4.99474 5.09001 5.20712 5.20889 5.20892 5.22801 5.26024 5.26845 5.28126 5.28157 5.30198 5.31622 5.32099 5.32357 5.32643 5.34438 5.34926 5.36271 5.36815 5.39462 5.39527 5.41484 5.43312 5.44243 5.46016 5.50900 5.53175 5.55218 5.60280 5.61500 5.63817 5.68098 5.72607 5.76600 5.78168 5.84910 5.91662 5.94398 5.94423 5.94948 5.97193 6.05019 6.06693 6.12643 6.13752 6.22025 6.26521 6.27034 6.40529 6.40686 6.43964 6.44215 6.60130 6.60474 6.62210 6.65014 6.89353 6.92251 6.94331 6.97276 7.01798 7.20221 7.21228 7.23019 7.45835 7.53889 7.70954 22.49830 22.52672 22.52782 22.55850 22.60146 22.63495 22.93654 22.94661 24.11970 32.38673 32.55329 32.71268 44.12429 44.16791 44.30286 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 H O C C H H N H H C C C H H H H H H H H H C O O 0.353147 -0.732005 -0.027435 0.002481 0.083125 -0.761372 0.082927 0.089076 0.394124 -0.676166 0.095318 -0.000748 0.051237 0.079754 0.132248 0.110621 0.108318 -0.138815 -0.214896 -0.202440 0.125565 0.121953 0.124226 0.124956 0.130757 0.145245 0.119481 0.142851 0.131827 0.853112 -0.418364 -0.430109 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 30 31 32 C N C C N O C C N C C C C O O 0.442223 -0.732005 0.055690 0.085408 -0.761372 -0.282042 0.226308 0.218191 0.132248 0.232930 0.186062 0.191718 0.853112 -0.418364 -0.430109 0.00000 -1.01771752e+01 -2.25204047e-01 4.78813202e-01 2.08623583e+02 1.31780297e+00 1.85768398e+02 1.62731045e+00 -9.32182828e+00 1.67733782e+02 -7.4646 -0.0003 0.0006 0.0010 12.2472 18.3170 23.3749 34.5239 38.2719 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 20.8549 31.0458 35.1412 42.4995 57.9335 64.7487 76.0842 82.5594 90.8214 106.6600 123.2575 146.1105 212.9713 273.1739 298.7971 307.4009 338.2485 368.0180 386.4135 417.5112 449.6924 455.2917 568.1778 673.4299 679.3202 684.3650 699.6213 719.4118 770.1363 822.9496 833.6500 865.1295 872.8340 893.3663 923.3966 950.2663 962.7446 966.1717 1010.4766 1073.2065 1081.6139 1102.6025 1110.5212 1127.9258 1152.0898 1160.2883 1191.3921 1227.1991 1247.3927 1254.9914 1274.2441 1284.0315 1303.0452 1330.4723 1346.1468 1387.3070 1396.0501 1409.2333 1422.2898 1432.5980 1457.3571 1459.7564 1469.2704 1474.5798 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