Gaussian 16 GINC-C0182 OSASU81 Checking optimization ES64L-G16RevC.02 21-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 47 47 76 76 757 (5D, 7F) def2TZVP 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] C1[X(C12H28N4O3)] RM06L def2TZVP FOpt #p opt(maxcycle=350) freq guess=read geom=checkpoint m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD, iterative) scf=(xqc, maxcycle=350) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15339999999998 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;2;6;15;31;10;40;43;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:47nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4593,1.5869,-1.5552;-1.9259,1.4954,-.3223;-2.9364,1.9153,.4994;-4.0328,2.2402,-.2877;-2.8211,1.9669,1.5667;-3.7212,2.0281,-1.6037;-4.9952,2.6076,.0184;-1.8992,1.3252,-2.4423;-.3478,1.0776,.0939;.5985,.7789,.2782;1.4244,1.3994,-.6709;2.7496,.7018,-.8049;.981,1.374,-1.6752;1.5781,2.4618,-.44;3.5922,.6315,.4597;2.632,-.3309,-1.1335;3.354,1.2328,-1.5379;4.9992,.3442,.0591;3.1211,-.4746,1.3521;3.5553,1.9189,1.2109;5.0153,-.5654,-.5352;5.5978,.2151,.957;5.3743,1.1801,-.5242;3.7657,-.5028,2.2261;3.1924,-1.4104,.806;2.0944,-.2798,1.638;2.5525,2.0797,1.5958;3.8427,2.7255,.5429;4.2592,1.8501,2.0356;-1.3024,-.8298,.0194;-1.3016,-1.8385,.1464;-.225,-2.3936,-.6499;-1.1266,-2.1102,1.5632;-.3476,-1.9455,-2.084;.7714,-2.1027,-.2722;-.2644,-3.4868,-.599;-1.9984,-1.2336,2.4187;-1.3487,-3.1659,1.7562;-.0849,-1.9491,1.8898;.7627,-2.4562,-2.8016;-1.2947,-2.3006,-2.5071;-.3679,-.8477,-2.1218;-3.3643,-1.4835,2.122;-1.784,-1.4316,3.4757;-1.7498,-.1812,2.2308;.6495,-2.2163,-3.7354;-3.8936,-.8457,2.6241; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1832361/Gau-1387411.inp" -scrdir="/tmp/slurmtmp.1832361/" nprocshared=28 mem=110gb chk=run.chk #p opt(maxcycle=350) freq guess=read geom=checkpoint m06l/Def2TZVP SCR 1/6=350,18=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=-2,140=2/1,2,3 4/5=1/1 5/5=2,7=350,8=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 1/6=350,18=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=-53,140=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=350,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/6=350,18=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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 1 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 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 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 1 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 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 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 31 32 32 32 33 33 33 34 34 34 37 37 37 40 43 2 6 8 3 9 4 5 6 7 10 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.3464 1.3377 1.0813 1.3685 1.6846 1.3882 1.0747 1.3689 1.0746 1.0093 2.1342 1.4028 1.5036 1.0981 1.0979 1.5212 1.0901 1.0884 1.4909 1.4972 1.491 1.0866 1.0868 1.0862 1.0864 1.0859 1.0834 1.0861 1.086 1.0865 1.0167 1.4496 1.4532 1.5075 1.1046 1.0951 1.5035 1.096 1.1035 1.4173 1.0964 1.0986 1.4199 1.0965 1.0976 0.9707 0.9691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 6 1 1 3 2 2 4 3 3 6 1 2 10 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 9 30 30 32 31 31 31 34 34 35 31 31 31 37 37 38 32 32 32 40 40 41 33 33 33 43 43 44 34 37 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 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 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 37 37 37 37 37 37 40 43 6 8 8 3 9 9 4 5 5 6 7 7 4 30 30 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 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 115.4268 121.9788 122.5937 103.6742 127.891 128.2792 108.3345 122.1233 129.5395 109.215 128.7427 122.0417 103.3496 78.1133 99.2831 107.3127 111.9601 111.7666 111.6026 105.2838 110.1363 105.7365 115.8209 111.7968 108.8488 105.4605 105.9525 108.6075 107.9545 110.8154 111.4193 108.3469 108.9698 109.259 108.7996 108.7024 108.7804 110.137 110.2072 110.1723 108.1822 108.4382 108.8252 110.0693 110.7723 110.4819 109.2244 108.9604 108.1656 110.6275 109.7862 110.0289 151.8793 108.1725 107.9062 111.9966 110.3862 112.4117 109.2661 108.6891 109.7581 106.2295 112.0824 109.1094 112.0168 110.118 107.0896 106.251 108.1102 109.9473 109.3435 111.3872 110.9198 107.1229 109.649 109.2583 109.2824 110.9656 110.5408 107.0927 107.8572 107.5361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 2 2 9 9 10 10 30 30 -1 -2 177.3964 estimate D2E/DX2|estimate D2E/DX2 176.1401 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 8 8 2 8 1 1 9 9 1 3 2 2 5 5 3 7 30 2 10 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 9 9 30 30 30 33 33 33 30 30 30 32 32 32 31 31 31 35 35 35 36 36 36 31 31 31 38 38 38 39 39 39 32 41 42 33 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 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 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 37 37 37 2 2 2 2 6 6 3 3 3 3 9 9 4 4 4 4 6 6 10 30 30 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 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 43 43 43 3 9 3 9 4 4 4 5 4 5 30 30 6 7 6 7 1 1 11 31 31 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 32 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 46 47 47 47 0.0293 -175.6991 179.7298 4.0014 -0.0311 -179.7297 -0.0144 -179.4677 175.6912 -3.7621 -88.3751 96.9148 -0.0034 -179.7016 179.3962 -0.302 0.0197 179.742 128.5374 -174.8831 8.9768 -160.7836 -42.9409 75.237 -59.8229 61.004 -179.0194 178.5302 -60.6429 59.3337 64.9733 -174.1998 -54.2232 -161.2461 80.2525 -41.6305 74.5723 -43.929 -165.812 -40.4761 -158.9775 79.1395 -55.7328 -175.6787 64.344 64.3344 -55.6115 -175.5889 -176.8853 63.1688 -56.8085 178.5464 59.1902 -61.0318 60.2832 -59.073 -179.2951 -58.314 -177.6702 62.1077 66.972 -53.9789 -173.5738 -174.0161 65.0331 -54.5618 -55.8078 -176.7587 63.6464 -56.7006 64.6547 -54.0769 67.4591 -174.8692 -172.8672 -51.3312 66.3405 45.0057 167.2405 -75.4007 163.9533 -73.8119 43.547 176.9993 -61.2074 56.1383 53.2828 175.0761 -67.5782 -62.5027 59.2906 176.6363 61.7452 -176.4387 -59.5618 -59.9132 61.9029 178.7798 -175.0268 -53.2106 63.6662 176.2608 55.3591 -63.8644 -174.5915 64.6206 -54.0454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 852 A 757 A 1193 852 1600.1350795935 47 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 34 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00292 0.00364 0.00395 0.00474 0.00492 0.00559 0.00670 0.00699 0.00780 0.00845 0.00984 0.01033 0.01417 0.01640 0.01997 0.02191 0.02222 0.02432 0.02765 0.03012 0.03363 0.03797 0.04206 0.04431 0.04761 0.04816 0.04855 0.05045 0.05051 0.05208 0.05285 0.05452 0.05584 0.05685 0.05764 0.05841 0.05948 0.05975 0.06001 0.06031 0.06061 0.06092 0.06096 0.06169 0.06280 0.06507 0.06919 0.08159 0.09080 0.09209 0.09464 0.11110 0.11302 0.11617 0.12631 0.12934 0.13125 0.13714 0.13831 0.13900 0.14858 0.14965 0.15532 0.15713 0.15968 0.15995 0.16000 0.16004 0.16017 0.16028 0.16043 0.16078 0.16104 0.16126 0.16255 0.16355 0.16847 0.17856 0.19907 0.20790 0.22043 0.22293 0.22551 0.22741 0.23654 0.25531 0.28239 0.30046 0.31668 0.32024 0.32501 0.32945 0.33154 0.33358 0.33376 0.33580 0.33894 0.33991 0.34066 0.34080 0.34152 0.34202 0.34301 0.34389 0.34885 0.35029 0.35193 0.35218 0.35232 0.35259 0.35274 0.35304 0.35386 0.35458 0.35791 0.35961 0.36578 0.36661 0.38566 0.39009 0.40067 0.42646 0.42821 0.44365 0.45331 0.46518 0.46563 0.47349 0.51089 0.51816 0.53529 0.55125 0.56368 0.70825 -3.74668966e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 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-0.00029 0.00026 0.00027 0.00025 0.00033 0.00035 0.00033 -0.00036 -0.00039 -0.00038 -0.00040 -0.00043 -0.00042 -0.00005 -0.00007 -0.00007 -0.00005 -0.00007 -0.00008 -0.00009 -0.00011 -0.00011 0.00010 0.00009 0.00012 0.00013 0.00012 0.00015 0.00004 0.00003 0.00006 0.00011 0.00011 0.00013 -0.00007 -0.00007 -0.00009 2.54014 2.52656 2.04848 2.58436 3.19302 2.60152 2.04378 2.58590 2.04406 1.90808 4.08091 2.65356 2.84069 2.07456 2.07540 2.87537 2.06069 2.05836 2.82084 2.82415 2.81504 2.05347 2.05227 2.05212 2.05392 2.05319 2.04851 2.05130 2.05294 2.05265 1.92338 2.73772 2.74861 2.84596 2.08546 2.06819 2.84087 2.06931 2.08474 2.68714 2.07077 2.07796 2.68620 2.07251 2.07345 1.81979 1.82003 2.01640 2.12603 2.14074 1.80494 2.25073 2.22606 1.89484 2.12292 2.26543 1.91040 2.25017 2.12261 1.79819 1.39099 1.69500 1.86567 1.96646 1.94126 1.94799 1.83334 1.92395 1.84369 2.03004 1.95077 1.89888 1.84123 1.84027 1.89595 1.87612 1.94052 1.94287 1.88776 1.90466 1.91051 1.89414 1.89624 1.90145 1.92305 1.92359 1.92475 1.88709 1.89000 1.90502 1.92065 1.93382 1.92622 1.90746 1.90240 1.88807 1.92891 1.91518 1.92124 2.72415 1.88661 1.87839 1.95683 1.92987 1.96211 1.90582 1.89402 1.91746 1.85288 1.95471 1.90238 1.95516 1.92463 1.86925 1.85511 1.88510 1.92992 1.91052 1.93733 1.93293 1.86835 1.91709 1.90438 1.90891 1.93492 1.92448 1.87338 1.88337 1.88039 3.08599 3.07247 0.00284 3.08933 -3.13394 -0.04746 -0.00248 3.13426 -0.00195 3.14016 -3.08950 0.05262 -0.99852 2.07545 0.00059 -3.13734 -3.14158 0.00368 0.00105 3.13929 2.10025 -2.74504 0.46567 -2.63809 -0.58483 1.46946 -1.12113 0.99467 3.08827 3.04612 -1.12127 0.97233 1.06762 -3.09977 -1.00617 -2.89712 1.32300 -0.81213 1.21306 -0.85001 -2.98514 -0.79171 -2.85478 1.29328 -0.97603 -3.06709 1.11871 1.12082 -0.97024 -3.06762 -3.08525 1.10687 -0.99051 3.12764 1.04704 -1.05052 1.07161 -1.00899 -3.10655 -1.00179 -3.08239 1.10323 1.19274 -0.91704 -3.00594 -3.02252 1.15089 -0.93802 -0.95962 -3.06940 1.12488 -1.02873 1.08823 -0.98469 1.13515 -3.09644 -3.05230 -0.93245 1.11914 0.77838 2.91286 -1.32235 2.85085 -1.29786 0.75012 3.03179 -1.12840 0.92582 0.87219 2.99518 -1.23378 -1.14658 0.97641 3.03064 1.04827 -3.11055 -1.06609 -1.07348 1.05089 3.09535 -3.08488 -0.96051 1.08394 3.07958 0.96118 -1.11170 -2.97477 1.20240 -0.86979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001234 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.873348e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 31 32 32 32 33 33 33 34 34 34 37 37 37 40 43 2 6 8 3 9 4 5 6 7 10 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.3442 1.337 1.084 1.3676 1.6895 1.3767 1.0815 1.3684 1.0817 1.0097 2.1592 1.4042 1.5032 1.0978 1.0983 1.5216 1.0905 1.0892 1.4927 1.4945 1.4897 1.0866 1.086 1.0859 1.0869 1.0865 1.084 1.0855 1.0864 1.0862 1.0178 1.4487 1.4544 1.506 1.1036 1.0944 1.5033 1.095 1.1032 1.422 1.0958 1.0996 1.4215 1.0967 1.0972 0.963 0.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 6 1 1 3 2 2 4 3 3 6 1 2 10 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 9 30 30 32 31 31 31 34 34 35 31 31 31 37 37 38 32 32 32 40 40 41 33 33 33 43 43 44 34 37 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 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 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 37 37 37 37 37 37 40 43 6 8 8 3 9 9 4 5 5 6 7 7 4 30 30 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 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 115.531 121.8122 122.6562 103.4159 128.9709 127.53 108.5658 121.6335 129.8007 109.4579 128.9259 121.6159 103.0291 79.6949 97.116 106.8956 112.6706 111.2267 111.6123 105.0429 110.2328 105.6347 116.3118 111.7711 108.7969 105.496 105.44 108.6297 107.4944 111.1836 111.3189 108.1601 109.1285 109.4644 108.5254 108.6461 108.9445 110.1834 110.2139 110.2806 108.1226 108.2896 109.1501 110.0449 110.7998 110.3635 109.2892 108.9998 108.1782 110.5189 109.732 110.0787 156.1024 108.0939 107.6259 112.1223 110.5733 112.421 109.198 108.5188 109.8612 106.1615 111.9976 108.9986 112.0268 110.2737 107.0962 106.2874 108.0068 110.576 109.4648 111.0028 110.7482 107.0486 109.843 109.1116 109.3724 110.8628 110.2648 107.3357 107.9101 107.7378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 2 9 10 30 -1 176.8109 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 8 8 2 8 1 1 9 9 1 3 2 2 5 5 3 7 30 2 10 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 9 9 30 30 30 33 33 33 30 30 30 32 32 32 31 31 31 35 35 35 36 36 36 31 31 31 38 38 38 39 39 39 32 41 42 33 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 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 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 37 37 2 2 2 2 6 6 3 3 3 3 9 9 4 4 4 4 6 6 10 30 30 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 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 43 43 3 9 3 9 4 4 4 5 4 5 30 30 6 7 6 7 1 1 11 31 31 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 32 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 46 47 47 0.1666 177.0064 -179.5601 -2.7203 -0.1444 179.5797 -0.1153 179.9159 -177.0172 3.014 -57.2267 118.8961 0.0362 -179.7546 -179.9984 0.2108 0.0599 179.8688 120.3306 -157.2912 26.6577 -151.1423 -33.4974 84.2037 -64.2314 56.996 176.9499 174.533 -64.2397 55.7142 61.175 -177.5976 -57.6437 -165.9912 75.8042 -46.5305 69.5041 -48.7005 -171.0352 -45.3613 -163.5659 74.0993 -55.9247 -175.7337 64.0947 64.2163 -55.5926 -175.7642 -176.7744 63.4166 -56.755 179.2064 59.9966 -60.1844 61.4045 -57.8054 -177.9864 -57.3918 -176.6016 63.2174 68.3383 -52.5434 -172.2282 -173.1778 65.9404 -53.7443 -54.9835 -175.8652 64.45 -58.9306 62.368 -56.4333 65.0238 -177.4273 -174.9026 -53.4455 64.1033 44.6187 166.9172 -75.7432 163.3645 -74.3369 43.0026 173.7115 -64.6487 53.0497 49.9758 171.6155 -70.686 -65.6891 55.9507 173.6491 60.0555 -178.2263 -61.0897 -61.5131 60.2051 177.3417 -176.7531 -55.035 62.1017 176.4406 55.0652 -63.703 -170.4376 68.8963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None Iterative solution Ethanol 24.852000 1.852593 0.000000 1.346441 0.000000 2.134670 1.368481 0.000000 2.123467 2.234921 1.388162 0.000000 3.165607 2.142847 1.074699 2.231913 0.000000 1.337738 2.269174 2.247607 1.368915 3.296242 0.000000 3.154113 3.282307 2.224645 1.074646 2.744885 2.142366 0.000000 1.081314 2.127034 3.174575 3.167296 4.163364 2.125369 4.157456 0.000000 2.727086 1.684624 2.750824 3.882764 3.012769 3.894245 4.893282 2.983369 0.000000 3.655668 2.691877 3.719650 4.889144 3.842474 4.874615 5.890686 3.733376 1.009287 0.000000 3.987473 3.369721 4.544509 5.534820 4.832442 5.267155 6.568511 3.766950 1.956852 1.402828 0.000000 5.336518 4.766804 5.958551 6.973811 6.185183 6.653464 8.018135 4.968007 3.246982 2.409605 1.503568 0.000000 3.448987 3.208631 4.513162 5.273873 5.031619 4.748101 6.332842 2.981074 2.232375 2.077564 1.098113 2.082552 0.000000 4.278936 3.636721 4.643548 5.617330 4.860507 5.442924 6.590862 4.170476 2.431118 2.075444 1.097925 2.145402 1.750791 0.000000 6.449217 5.639724 6.653738 7.828526 6.643643 7.726189 8.822797 6.249659 3.982003 3.002799 2.562660 1.521204 3.453570 2.866333 0.000000 5.456781 4.976663 6.222437 7.193344 6.504322 6.793305 8.254351 4.998701 3.517028 2.712879 2.160149 1.090102 2.434261 3.064358 2.094394 0.000000 5.824045 5.424332 6.647221 7.559205 6.950392 7.120076 8.603476 5.331289 4.048474 3.331203 2.121954 1.088385 2.381089 2.422614 2.099696 1.769198 0.000000 7.731682 7.030449 8.101631 9.235322 8.127872 9.035839 10.247520 7.403206 5.397201 4.427564 3.798105 2.436207 4.495978 4.054252 1.490903 2.735291 2.459007 0.000000 6.621315 5.670590 6.567460 7.825315 6.427720 7.862367 8.783582 6.545189 4.003167 3.014606 3.237716 2.484785 4.142604 3.770172 1.497151 2.537309 3.364683 2.422695 0.000000 6.628454 5.707311 6.530633 7.741314 6.386482 7.802698 8.660669 6.591685 4.146085 3.303368 2.889921 2.488688 3.905524 2.632407 1.490960 3.377878 2.840181 2.427125 2.436586 0.000000 7.844886 7.243766 8.393713 9.476286 8.499354 9.175795 10.515877 7.417684 5.644329 4.687993 4.095562 2.610001 4.619112 4.581144 2.108953 2.468474 2.645564 1.086619 2.675473 3.369234 0.000000 8.550358 7.738263 8.713925 9.919527 8.620731 9.832999 10.900225 8.306160 6.069508 5.076567 4.633532 3.384259 5.439263 4.812133 2.107866 3.669379 3.506375 1.086820 2.601107 2.671845 1.781866 0.000000 7.911605 7.309783 8.405763 9.469571 8.494397 9.198566 10.481317 7.523606 5.756349 4.859366 3.958726 2.682695 4.545687 4.007583 2.108365 3.189826 2.260998 1.086155 3.366807 2.620078 1.782082 1.781869 0.000000 7.577262 6.548335 7.331224 8.640516 7.065372 8.782178 9.555147 7.564824 4.895394 3.932977 4.182419 3.416178 5.147497 4.547790 2.106364 3.549899 4.165255 2.633410 1.086392 2.634294 3.031530 2.341490 3.603335 0.000000 6.819155 5.992798 6.979766 8.168605 6.938803 8.088800 9.154298 6.630212 4.385280 3.435175 3.633507 2.693049 4.335848 4.376337 2.109262 2.289363 3.536465 2.626956 1.085885 3.373391 2.415737 2.907032 3.638813 1.780178 0.000000 5.866550 4.812082 5.605671 6.899269 5.405011 7.046700 7.824409 5.930714 3.192332 2.282010 2.932491 2.712989 3.866742 3.478619 2.112357 2.823607 3.736394 3.364558 1.083416 2.674127 3.651871 3.603122 4.190989 1.785750 1.782205 0.000000 5.940501 4.906790 5.599805 6.851221 5.374841 7.042701 7.728806 6.057555 3.416455 2.691934 2.621722 2.775027 3.696908 2.289130 2.114020 3.642350 3.343576 3.370447 2.628140 1.086136 4.195625 3.627459 3.642281 2.922104 3.635194 2.403990 0.000000 6.738903 5.961384 6.827525 7.933997 6.784487 7.893500 8.854197 6.621324 4.525236 3.792639 3.013274 2.665809 3.864628 2.482738 2.110600 3.690198 2.606961 2.691120 3.378731 1.086026 3.656099 3.090911 2.423335 3.641593 4.194982 3.645232 1.786127 0.000000 7.622422 6.628811 7.358124 8.620163 7.096775 8.772936 9.501952 7.632439 5.058872 4.199650 3.945197 3.415538 4.974268 3.700196 2.100825 4.177083 3.737672 2.592658 2.677052 1.086484 3.607648 2.372373 2.871365 2.411650 3.644306 3.062877 1.777379 1.779930 0.000000 3.107697 2.431383 3.230412 4.119860 3.538609 4.080701 5.044941 3.325596 2.134189 2.503670 3.589054 4.409514 3.597554 4.398033 5.126997 4.130064 5.325542 6.410166 4.633535 5.707229 6.347550 7.041569 6.993862 5.537358 4.599973 3.802715 5.080471 6.275849 6.494546 0.000000 3.996164 3.424059 4.109516 4.927796 4.336714 4.885504 5.781566 4.131280 3.068543 3.237064 4.310821 4.875453 4.341543 5.208538 5.490679 4.402716 5.826168 6.668696 4.782649 6.232207 6.479864 7.243988 7.357276 5.637920 4.562278 4.023274 5.683977 6.888459 6.935235 1.016721 0.000000 4.653629 4.257289 5.219128 6.008503 5.537772 5.717071 6.943561 4.454762 3.552095 3.406517 4.136159 4.295739 4.086625 5.183578 4.995253 3.556765 5.171870 5.940522 4.345854 6.029117 5.551211 6.579632 6.643730 5.269866 3.842492 3.883525 5.724373 6.646316 6.732668 2.013565 1.449618 0.000000 5.016886 4.146577 4.539995 5.549515 4.415215 5.821242 6.293630 5.333183 3.595455 3.601970 4.880184 5.342266 5.202803 5.677258 5.567847 4.956301 6.392810 6.768421 4.556586 6.186908 6.671784 7.140832 7.579262 5.192043 4.440375 3.705467 5.576077 7.008484 6.701806 2.013444 1.453172 2.406475 0.000000 4.149327 4.175432 5.318044 5.858903 5.895105 5.234636 6.837401 3.637724 3.725902 3.727970 4.040498 4.270506 3.598855 5.082822 5.351003 3.519716 4.909390 6.198715 5.099225 6.404888 5.750197 7.018811 6.703983 6.130050 4.601126 4.753004 6.176948 6.802761 7.252658 2.565278 2.428226 1.507463 3.733098 0.000000 5.069196 4.497108 5.521556 6.476163 5.731405 6.246616 7.451476 4.857142 3.391292 2.938806 3.584705 3.473036 3.754965 4.638208 3.995964 2.709737 4.404221 4.896003 3.287826 5.111003 4.521393 5.493321 5.659231 4.215029 2.739145 2.953271 4.914724 5.779988 5.754577 2.450770 2.131297 1.104574 2.640311 2.135330 0.000000 5.610201 5.259168 6.126030 6.862587 6.400715 6.585810 7.739656 5.406031 4.617393 4.439618 5.170311 5.164359 5.131920 6.229366 5.740520 4.316730 6.020700 6.543279 4.933685 6.861964 6.034388 7.105617 7.319873 5.755542 4.270207 4.566428 6.613487 7.534196 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0.4444107 0.1963296 0.1724483 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= 837 836 836 837 837 MxSgAt= 47 MxSgA2= 47. 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= 838 837 838 838 838 MxSgAt= 47 MxSgA2= 47. 1 1.08777573e+01 -1.97131868e-01 2.09766790e+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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1 7 6 6 6 1 1 6 1 1 8 1 1 8 1 1 1 1 -0.001916163 0.000849465 0.003530015 -0.000951792 0.000463714 0.000357255 -0.007596202 0.001860811 -0.011976027 0.013192001 -0.004369945 0.002753812 0.000930151 -0.000104632 0.004554745 -0.000304875 0.000126621 0.001082760 -0.004439823 0.001482173 0.000858554 0.000718160 -0.000468463 -0.001002377 -0.000318173 0.000072088 -0.000199974 0.000733264 0.000071863 -0.000197712 0.000091301 -0.000637802 0.000306884 -0.000654844 -0.000027871 -0.000337538 0.000067476 -0.000014925 0.000000766 0.000114908 0.000245529 0.000046172 -0.000618613 -0.000249384 0.001781215 -0.000121760 0.000146812 -0.000058097 0.000148735 0.000084923 -0.000171684 0.000829995 -0.000224795 -0.000053378 0.000135539 0.000725313 -0.000457735 0.000014815 -0.000093569 0.000084978 -0.000083885 0.000072326 0.000076670 -0.000299986 -0.000015794 -0.000285830 0.000083572 -0.000084630 -0.000082494 0.000067665 0.000066297 -0.000021443 -0.000018536 -0.000216748 -0.000135240 -0.000092464 0.000051598 0.000002448 0.000268281 -0.000104726 -0.000193194 0.000047122 0.000176216 -0.000116726 -0.000093941 -0.000047556 -0.000193635 -0.000007360 0.001261274 -0.000175584 0.000126037 -0.001333605 -0.000135357 -0.000421290 0.000153175 -0.000636174 0.000524132 -0.000018419 0.001081160 -0.001201856 0.000141304 0.002272499 0.000098323 0.000022427 0.000101734 0.000019527 0.000294706 0.000049145 0.000750843 -0.000861950 -0.000535637 0.000064854 0.000587987 -0.000088507 -0.000236905 -0.000234335 -0.000177648 0.000292835 0.001311265 -0.008645272 0.000229567 0.000114996 -0.000511681 0.000031016 0.000215252 -0.000109795 -0.003846890 0.004219448 0.003610066 -0.000098120 -0.000200317 -0.000107878 -0.000036600 0.000372102 -0.000167826 0.001079810 -0.001978482 0.007373502 0.002700149 -0.003901735 -0.003149938 0.013192001 0.002239702 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -918.988345274190 -918.988346665817 -0.000001391626 -918.988346678890 -0.000000013073 -918.988346669954 0.000000008936 -918.988346702379 -0.000000032425 -918.988346682065 0.000000020314 -918.988346721094 -0.000000039029 -918.988346721 7 9.150991654596e+02 -5.374872826708e+03 1.926022086253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762465522 LenY= 14761738766 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) PT119313S 2025-06-21T18:06:39.000 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 H N C C C H H C H H O H H O H H H H 0.339499 -0.694189 -0.051336 0.007610 0.102239 -0.750450 0.084162 0.098892 0.371718 -0.651954 0.113868 -0.083655 0.074989 0.073183 0.146508 0.126509 0.114176 -0.137859 -0.210282 -0.189902 0.127123 0.121256 0.124232 0.130092 0.129178 0.143520 0.132287 0.136243 0.126718 0.080941 -0.404194 0.076729 0.090832 0.180142 0.013238 0.048681 0.153408 0.046440 0.030043 -0.640162 0.047522 0.024828 -0.629336 0.046868 0.038350 0.372785 0.368507 -0.00000 -18.96630 -18.95789 -18.94431 -14.30391 -14.14999 -14.13134 -14.12268 -10.09729 -10.09582 -10.09222 -10.09190 -10.08748 -10.08602 -10.08230 -10.06007 -10.05954 -10.04782 -10.02676 -10.02471 -0.99457 -0.98736 -0.98704 -0.97272 -0.91686 -0.86635 -0.77262 -0.73604 -0.71629 -0.70781 -0.70368 -0.66034 -0.65482 -0.62705 -0.56565 -0.56173 -0.55742 -0.50674 -0.50038 -0.49533 -0.48659 -0.47936 -0.47704 -0.47351 -0.46536 -0.44090 -0.43058 -0.42110 -0.41667 -0.41006 -0.40263 -0.38767 -0.37972 -0.37224 -0.36932 -0.36383 -0.36262 -0.36131 -0.35865 -0.35538 -0.35132 -0.34728 -0.34528 -0.33254 -0.32707 -0.31812 -0.30177 -0.30091 -0.29095 -0.24475 -0.24023 -0.23629 -0.23232 -0.21423 -0.20858 -0.19298 -0.17511 0.02540 0.04220 0.04463 0.05055 0.05211 0.05734 0.06200 0.06799 0.07268 0.07444 0.07950 0.08323 0.08595 0.09617 0.10116 0.10480 0.10969 0.11132 0.11608 0.11754 0.12336 0.12722 0.12993 0.13174 0.13390 0.13690 0.14132 0.14558 0.15037 0.15379 0.15610 0.16429 0.16795 0.17208 0.17543 0.18228 0.18946 0.19392 0.19666 0.20017 0.20988 0.22115 0.22186 0.22520 0.23483 0.24246 0.24948 0.25226 0.25740 0.26265 0.26482 0.26669 0.27185 0.28137 0.28581 0.28706 0.28953 0.29439 0.30298 0.30656 0.31249 0.31915 0.32731 0.33107 0.33558 0.33958 0.34213 0.34995 0.35228 0.35742 0.36531 0.36951 0.37294 0.37438 0.37959 0.38442 0.39163 0.39368 0.39758 0.40182 0.40448 0.40502 0.40774 0.40877 0.41288 0.41553 0.41921 0.42256 0.42910 0.43167 0.43540 0.43649 0.44182 0.44363 0.44553 0.44910 0.45690 0.46184 0.46504 0.46845 0.47285 0.47851 0.48043 0.48159 0.49039 0.49316 0.49603 0.50142 0.50274 0.51689 0.52223 0.52759 0.53160 0.53315 0.54048 0.54287 0.55271 0.55498 0.56315 0.57002 0.57638 0.58861 0.60138 0.60657 0.60951 0.62309 0.62445 0.63442 0.64317 0.64737 0.65092 0.65440 0.66678 0.67465 0.68062 0.68579 0.68815 0.69334 0.71161 0.71610 0.72426 0.73034 0.73816 0.74162 0.74670 0.75698 0.77743 0.78161 0.78642 0.79478 0.80461 0.82105 0.83171 0.83795 0.83890 0.84909 0.85444 0.85632 0.86609 0.87530 0.88032 0.88698 0.89502 0.90563 0.91178 0.91337 0.92201 0.93053 0.93237 0.94386 0.95453 0.96908 0.97625 0.98544 0.99050 0.99491 1.00373 1.01165 1.01980 1.02482 1.04005 1.04632 1.05580 1.06405 1.07343 1.08093 1.09385 1.11475 1.11935 1.12962 1.14327 1.14888 1.16051 1.16259 1.17110 1.17679 1.18425 1.19456 1.20238 1.20771 1.21498 1.22176 1.23322 1.24410 1.25992 1.27836 1.28411 1.30192 1.30970 1.32695 1.34024 1.35022 1.37419 1.38510 1.39688 1.40189 1.41175 1.41911 1.42580 1.42880 1.43668 1.44434 1.46049 1.46600 1.47095 1.47485 1.48416 1.48991 1.49828 1.50869 1.50973 1.51811 1.52104 1.53022 1.53207 1.53399 1.54054 1.55626 1.55856 1.56477 1.56738 1.56984 1.57215 1.57642 1.58099 1.58195 1.58748 1.59523 1.59637 1.60824 1.61294 1.61912 1.62807 1.63153 1.63504 1.64608 1.65092 1.66151 1.66363 1.66918 1.67391 1.68609 1.70542 1.70976 1.72675 1.73535 1.74513 1.75985 1.77112 1.77432 1.78092 1.79799 1.80470 1.81456 1.81669 1.82570 1.83113 1.83297 1.85284 1.85586 1.86278 1.87196 1.87606 1.88937 1.90186 1.90689 1.91983 1.93330 1.93638 1.94269 1.95631 1.96714 1.97093 1.98526 1.98808 2.01298 2.01650 2.02518 2.03623 2.04597 2.04936 2.05273 2.06958 2.08135 2.09395 2.10138 2.11286 2.11820 2.12348 2.13474 2.14638 2.14782 2.15850 2.16353 2.17613 2.18251 2.19626 2.20203 2.21676 2.22845 2.23321 2.25004 2.25271 2.26012 2.26289 2.27404 2.28264 2.28692 2.29387 2.30445 2.31081 2.32639 2.33526 2.34690 2.34909 2.35746 2.36980 2.38502 2.39198 2.39321 2.39813 2.40345 2.41457 2.41783 2.42653 2.42763 2.43262 2.44350 2.45062 2.46334 2.46513 2.46938 2.47998 2.48855 2.49874 2.50283 2.50680 2.51904 2.52377 2.53487 2.53874 2.55291 2.56117 2.56591 2.57159 2.58056 2.58257 2.59412 2.60063 2.60826 2.61514 2.62325 2.62967 2.63698 2.64431 2.65250 2.66632 2.66807 2.67933 2.68762 2.68972 2.69919 2.71315 2.71628 2.72754 2.73084 2.73867 2.76070 2.76253 2.76764 2.77696 2.78597 2.79818 2.80672 2.81052 2.81388 2.82317 2.83260 2.83979 2.84458 2.84741 2.86176 2.87269 2.88140 2.88565 2.88951 2.90355 2.90877 2.92816 2.93268 2.93362 2.94031 2.94323 2.95121 2.95856 2.96761 2.97476 2.98591 2.99223 3.00624 3.01435 3.02392 3.04124 3.05268 3.05714 3.05896 3.06922 3.07887 3.08833 3.09350 3.10851 3.12223 3.12790 3.13269 3.13969 3.14208 3.15278 3.15992 3.16894 3.17039 3.18170 3.18483 3.19714 3.20948 3.22104 3.22172 3.23156 3.24237 3.25365 3.26091 3.26502 3.27372 3.28385 3.29530 3.30946 3.31015 3.32195 3.32848 3.33558 3.34025 3.35840 3.36191 3.36402 3.37475 3.38035 3.38994 3.39945 3.40570 3.41747 3.42203 3.42385 3.42891 3.43924 3.44421 3.45753 3.46226 3.47179 3.48105 3.48582 3.50261 3.51075 3.51529 3.51854 3.52447 3.52883 3.54410 3.54648 3.55305 3.56668 3.57129 3.57904 3.59230 3.59568 3.59934 3.60314 3.60680 3.61722 3.62101 3.63350 3.65104 3.66503 3.67243 3.67520 3.69465 3.69675 3.70453 3.72752 3.74096 3.75059 3.76526 3.77984 3.78340 3.81027 3.83686 3.83876 3.84716 3.85577 3.87330 3.87838 3.90382 3.91550 3.92244 3.93159 3.94089 3.94823 3.95369 3.96459 3.98597 3.98960 4.00974 4.04067 4.05135 4.06602 4.08516 4.09358 4.12362 4.13248 4.14227 4.16604 4.18076 4.19462 4.19750 4.20877 4.22540 4.22803 4.23221 4.25499 4.25862 4.27458 4.29313 4.30538 4.32945 4.33771 4.34826 4.36434 4.36679 4.37408 4.38947 4.41452 4.43281 4.43987 4.45480 4.45764 4.46721 4.50933 4.51265 4.52305 4.54238 4.58525 4.62233 4.64051 4.66642 4.69004 4.73182 4.77367 4.78481 4.79843 4.85051 4.87323 4.88250 4.90942 4.91387 4.93768 4.96795 4.97698 4.98691 5.01242 5.09393 5.19045 5.22580 5.23570 5.25016 5.27313 5.29167 5.30599 5.31354 5.32890 5.34043 5.34322 5.35467 5.36966 5.37273 5.38080 5.38853 5.39515 5.39680 5.40333 5.41183 5.42263 5.45008 5.45647 5.46870 5.49504 5.50761 5.52240 5.54251 5.55123 5.55751 5.58575 5.60066 5.61166 5.62015 5.65326 5.69710 5.72561 5.74495 5.77566 5.79240 5.80129 5.85025 5.86180 5.87544 5.89430 5.90457 5.92459 5.96220 5.97352 6.01715 6.04161 6.05554 6.06293 6.07494 6.13964 6.22069 6.40489 6.41356 6.58334 6.61120 6.61851 6.66088 6.85055 6.85786 6.87922 6.89678 6.93534 6.95240 7.13005 7.13435 7.25662 7.31510 7.32196 7.47700 22.49637 22.50827 22.52904 22.54928 22.56897 22.58923 22.61732 22.64558 22.65904 22.73915 22.94462 22.97502 32.38906 32.60255 32.62169 32.72373 44.02172 44.06296 44.22702 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 H N C C C H H C H H O H H O H H H H 0.327946 -0.681628 -0.046608 -0.007213 0.087544 -0.738002 0.082869 0.103033 0.380393 -0.651765 0.100705 -0.084967 0.075943 0.071486 0.158755 0.116019 0.116836 -0.133998 -0.208286 -0.187292 0.123570 0.121573 0.123564 0.130672 0.122879 0.141680 0.133528 0.134496 0.126217 0.080304 -0.408354 0.049849 0.093732 0.172758 0.029720 0.050910 0.144443 0.045618 0.034840 -0.631250 0.055229 0.038204 -0.624579 0.039637 0.046936 0.373611 0.368445 -0.00000 1.09614645e+01 4.36900717e-01 1.93870870e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 27.8613 1.1105 4.9277 28.3155 -102.7604 -129.4898 -107.9383 22.7094 -18.5562 8.0298 10.6358 -16.0936 5.4579 22.7094 -18.5562 8.0298 467.6070 0.8173 1.0410 81.9120 26.1057 122.3725 71.6487 -29.6250 18.9981 -23.4699 -5173.9427 -2178.1716 -1047.7363 347.9763 -325.1218 179.1336 46.7264 -169.1847 114.8514 -1418.3228 -1155.2468 -528.0432 151.8711 -37.4960 66.5978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -918.9883467 2.578E-9 7.043E-6 6.8711308,-13.377489,6.5063582,17.4684612,-12.8796205,4.1031046 C01 [X(C12H28N4O3)] 11.0783469 0.0760279 1.1694555 0.000008348 0.000005687 -0.000001189 -0.000015947 -0.000002656 -0.000007598 0.000001610 0.000011780 -0.000009513 -0.000004994 -0.000001634 -0.000003632 -0.000001788 0.000000527 -0.000009667 -0.000001960 -0.000010429 -0.000009594 0.000001702 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AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;2;6;15;31;10;40;43;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:47nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6889,1.2527,-1.1738;-1.9966,1.555,-.0619;-2.9196,2.1873,.7245;-4.1158,2.2346,.0448;-2.667,2.5597,1.708;-3.9701,1.6351,-1.1766;-5.059,2.6619,.3578;-2.2327,.7296,-2.0064;-.3971,1.1771,.3295;.5614,.9026,.4892;1.3391,1.5504,-.4842;2.58,.7806,-.8409;.788,1.6557,-1.4278;1.6007,2.5723,-.1786;3.6036,.5987,.2701;2.3455,-.226,-1.1887;3.105,1.3097,-1.6352;4.8727,.1307,-.3612;3.1596,-.4398,1.2487;3.8583,1.8795,.9868;4.6637,-.7723,-.9284;5.5943,-.078,.4231;5.2469,.909,-1.0196;3.9298,-.5391,2.0091;3.0379,-1.3795,.717;2.2191,-.1323,1.6914;2.9712,2.16,1.546;4.1092,2.6474,.2604;4.6891,1.7264,1.6696;-1.1885,-.8022,-.0143;-1.229,-1.8157,.0697;.0143,-2.3594,-.4378;-1.4328,-2.1334,1.4744;.2502,-1.9072,-1.8548;.8838,-2.0635,.174;-.0282,-3.4523,-.3984;-2.4837,-1.2609,2.1023;-1.712,-3.1884,1.5644;-.51,-2.006,2.0654;1.5447,-2.3464,-2.2466;-.52,-2.3112,-2.5213;.1786,-.8111,-1.9064;-3.723,-1.4377,1.4289;-2.5762,-1.518,3.1644;-2.167,-.2119,2.0462;1.672,-2.106,-3.1703;-4.3305,-.7629,1.7501; Gaussian 16 GINC-C0182 OSASU81 Checking optimization ES64L-G16RevC.02 135 C1[X(C12H28N4O3)] RM06L def2TZVP Freq #P Geom=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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15339999999998 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;2;6;15;31;10;40;43;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:47nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6889,1.2527,-1.1738;-1.9966,1.555,-.0619;-2.9196,2.1873,.7245;-4.1158,2.2346,.0448;-2.667,2.5597,1.708;-3.9701,1.6351,-1.1766;-5.059,2.6619,.3578;-2.2327,.7296,-2.0064;-.3971,1.1771,.3295;.5614,.9026,.4892;1.3391,1.5504,-.4842;2.58,.7806,-.8409;.788,1.6557,-1.4278;1.6007,2.5723,-.1786;3.6036,.5987,.2701;2.3455,-.226,-1.1887;3.105,1.3097,-1.6352;4.8727,.1307,-.3612;3.1596,-.4398,1.2487;3.8583,1.8795,.9868;4.6637,-.7723,-.9284;5.5943,-.078,.4231;5.2469,.909,-1.0196;3.9298,-.5391,2.0091;3.0379,-1.3795,.717;2.2191,-.1323,1.6914;2.9712,2.16,1.546;4.1092,2.6474,.2604;4.6891,1.7264,1.6696;-1.1885,-.8022,-.0143;-1.229,-1.8157,.0697;.0143,-2.3594,-.4378;-1.4328,-2.1334,1.4744;.2502,-1.9072,-1.8548;.8838,-2.0635,.174;-.0282,-3.4523,-.3984;-2.4837,-1.2609,2.1023;-1.712,-3.1884,1.5644;-.51,-2.006,2.0654;1.5447,-2.3464,-2.2466;-.52,-2.3112,-2.5213;.1786,-.8111,-1.9064;-3.723,-1.4377,1.4289;-2.5762,-1.518,3.1644;-2.167,-.2119,2.0462;1.672,-2.106,-3.1703;-4.3305,-.7629,1.7501; 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 1 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 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 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 1 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 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 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 31 32 32 32 33 33 33 34 34 34 37 37 37 40 43 2 6 8 3 9 4 5 6 7 10 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.3442 1.337 1.084 1.3676 1.6895 1.3767 1.0815 1.3684 1.0817 1.0097 2.1592 1.4042 1.5032 1.0978 1.0983 1.5216 1.0905 1.0892 1.4927 1.4945 1.4897 1.0866 1.086 1.0859 1.0869 1.0865 1.084 1.0855 1.0864 1.0862 1.0178 1.4487 1.4544 1.506 1.1036 1.0944 1.5033 1.095 1.1032 1.422 1.0958 1.0996 1.4215 1.0967 1.0972 0.963 0.9631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 6 1 1 3 2 2 4 3 3 6 1 2 10 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 9 30 30 32 31 31 31 34 34 35 31 31 31 37 37 38 32 32 32 40 40 41 33 33 33 43 43 44 34 37 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 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 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 37 37 37 37 37 37 40 43 6 8 8 3 9 9 4 5 5 6 7 7 4 30 30 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 31 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 115.531 121.8122 122.6562 103.4159 128.9709 127.53 108.5658 121.6335 129.8007 109.4579 128.9259 121.6159 103.0291 79.6949 97.116 106.8956 112.6706 111.2267 111.6123 105.0429 110.2328 105.6347 116.3118 111.7711 108.7969 105.496 105.44 108.6297 107.4944 111.1836 111.3189 108.1601 109.1285 109.4644 108.5254 108.6461 108.9445 110.1834 110.2139 110.2806 108.1226 108.2896 109.1501 110.0449 110.7998 110.3635 109.2892 108.9998 108.1782 110.5189 109.732 110.0787 156.1024 108.0939 107.6259 112.1223 110.5733 112.421 109.198 108.5188 109.8612 106.1615 111.9976 108.9986 112.0268 110.2737 107.0962 106.2874 108.0068 110.576 109.4648 111.0028 110.7482 107.0486 109.843 109.1116 109.3724 110.8628 110.2648 107.3357 107.9101 107.7378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 2 2 9 9 10 10 30 30 -1 -2 176.8109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.0511 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 8 8 2 8 1 1 9 9 1 3 2 2 5 5 3 7 30 2 10 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 9 9 30 30 30 33 33 33 30 30 30 32 32 32 31 31 31 35 35 35 36 36 36 31 31 31 38 38 38 39 39 39 32 41 42 33 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 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 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 37 37 37 2 2 2 2 6 6 3 3 3 3 9 9 4 4 4 4 6 6 10 30 30 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 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 43 43 43 3 9 3 9 4 4 4 5 4 5 30 30 6 7 6 7 1 1 11 31 31 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 32 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 46 47 47 47 0.1666 177.0064 -179.5601 -2.7203 -0.1444 179.5797 -0.1153 179.9159 -177.0172 3.014 -57.2267 118.8961 0.0362 -179.7546 -179.9984 0.2108 0.0599 179.8688 120.3306 -157.2912 26.6577 -151.1423 -33.4974 84.2037 -64.2314 56.996 176.9499 174.533 -64.2397 55.7142 61.175 -177.5976 -57.6437 -165.9912 75.8042 -46.5305 69.5041 -48.7005 -171.0352 -45.3613 -163.5659 74.0993 -55.9247 -175.7337 64.0947 64.2163 -55.5926 -175.7642 -176.7744 63.4166 -56.755 179.2064 59.9966 -60.1844 61.4045 -57.8054 -177.9864 -57.3918 -176.6016 63.2174 68.3383 -52.5434 -172.2282 -173.1778 65.9404 -53.7443 -54.9835 -175.8652 64.45 -58.9306 62.368 -56.4333 65.0238 -177.4273 -174.9026 -53.4455 64.1033 44.6187 166.9172 -75.7432 163.3645 -74.3369 43.0026 173.7115 -64.6487 53.0497 49.9758 171.6155 -70.686 -65.6891 55.9507 173.6491 60.0555 -178.2263 -61.0897 -61.5131 60.2051 177.3417 -176.7531 -55.035 62.1017 176.4406 55.0652 -63.703 -170.4376 68.8963 -49.8303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00164 0.00203 0.00227 0.00242 0.00260 0.00319 0.00387 0.00402 0.00436 0.00483 0.00512 0.00566 0.00588 0.00768 0.00997 0.01231 0.01398 0.01680 0.01963 0.02117 0.02425 0.02661 0.03493 0.03602 0.03767 0.04135 0.04422 0.04501 0.04518 0.04532 0.04568 0.04592 0.04624 0.04645 0.04666 0.04731 0.04900 0.04958 0.05145 0.05149 0.05289 0.05547 0.05846 0.05960 0.06208 0.06394 0.06461 0.07293 0.07751 0.07974 0.08278 0.09926 0.10048 0.10213 0.10297 0.10473 0.10563 0.11282 0.11886 0.11982 0.12358 0.12438 0.12512 0.13438 0.13595 0.13669 0.13964 0.14414 0.14815 0.15040 0.16485 0.16595 0.16665 0.16945 0.17158 0.17489 0.18167 0.19433 0.19666 0.20276 0.21431 0.22053 0.23285 0.23722 0.24764 0.25019 0.25139 0.26382 0.27480 0.29699 0.29815 0.30379 0.30468 0.30983 0.31551 0.31606 0.31652 0.32105 0.32221 0.32403 0.32454 0.32861 0.33061 0.33139 0.34217 0.34377 0.34780 0.35291 0.35330 0.35410 0.35419 0.35431 0.35460 0.35496 0.35520 0.35592 0.35787 0.35968 0.36112 0.36472 0.36756 0.37609 0.38002 0.38494 0.39330 0.39504 0.40857 0.43930 0.44720 0.46194 0.51994 0.52076 0.53843 0.54868 Angle between quadratic step and forces= 75.67 degrees. 1 2 3 0.00101555 0.00000253 0.00000000 0.00000070 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.54014 2.52655 2.04849 2.58437 3.19271 2.60151 2.04378 2.58591 2.04406 1.90814 4.08037 2.65355 2.84072 2.07456 2.07541 2.87538 2.06069 2.05836 2.82086 2.82414 2.81504 2.05347 2.05227 2.05212 2.05392 2.05319 2.04851 2.05129 2.05294 2.05265 1.92337 2.73767 2.74851 2.84597 2.08548 2.06819 2.84089 2.06931 2.08477 2.68713 2.07077 2.07796 2.68620 2.07251 2.07345 1.81979 1.82003 2.01640 2.12602 2.14075 1.80495 2.25097 2.22582 1.89483 2.12291 2.26545 1.91040 2.25018 2.12260 1.79820 1.39094 1.69499 1.86568 1.96647 1.94127 1.94800 1.83335 1.92393 1.84367 2.03002 1.95077 1.89886 1.84125 1.84028 1.89595 1.87613 1.94052 1.94288 1.88775 1.90465 1.91051 1.89412 1.89623 1.90144 1.92306 1.92360 1.92476 1.88709 1.89001 1.90503 1.92065 1.93382 1.92621 1.90746 1.90240 1.88807 1.92892 1.91519 1.92124 2.72450 1.88659 1.87843 1.95690 1.92987 1.96212 1.90586 1.89401 1.91744 1.85287 1.95473 1.90239 1.95524 1.92464 1.86918 1.85506 1.88507 1.92991 1.91052 1.93736 1.93292 1.86835 1.91712 1.90436 1.90891 1.93492 1.92448 1.87336 1.88339 1.88038 3.08593 3.07267 0.00291 3.08934 -3.13391 -0.04748 -0.00252 3.13426 -0.00201 3.14012 -3.08953 0.05260 -0.99879 2.07513 0.00063 -3.13731 -3.14156 0.00368 0.00105 3.13930 2.10016 -2.74525 0.46527 -2.63793 -0.58464 1.46963 -1.12105 0.99477 3.08836 3.04617 -1.12119 0.97240 1.06771 -3.09966 -1.00607 -2.89709 1.32303 -0.81211 1.21308 -0.84998 -2.98513 -0.79170 -2.85476 1.29328 -0.97607 -3.06713 1.11866 1.12079 -0.97027 -3.06766 -3.08530 1.10683 -0.99056 3.12774 1.04714 -1.05042 1.07171 -1.00889 -3.10645 -1.00168 -3.08228 1.10335 1.19273 -0.91706 -3.00595 -3.02252 1.15088 -0.93802 -0.95964 -3.06943 1.12486 -1.02853 1.08853 -0.98495 1.13488 -3.09669 -3.05263 -0.93280 1.11881 0.77874 2.91326 -1.32197 2.85125 -1.29742 0.75054 3.03184 -1.12833 0.92589 0.87224 2.99526 -1.23370 -1.14649 0.97652 3.03075 1.04817 -3.11064 -1.06622 -1.07361 1.05078 3.09520 -3.08492 -0.96054 1.08388 3.07947 0.96107 -1.11183 -2.97470 1.20247 -0.86970 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 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0.000300 0.001800 0.001200 YES YES NO YES -4.787830e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 852 A 757 A 757 1193 852 76 76 1614.7640230766 47 47 47 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. 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AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;2;6;15;31;10;40;43;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:47nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.625,1.1136,-1.4583;-2.0213,1.4934,-.319;-3.0126,2.1418,.3645;-4.1578,2.1204,-.3991;-2.8397,2.573,1.3412;-3.9111,1.4605,-1.5723;-5.1305,2.5383,-.1772;-2.0984,.5591,-2.2266;-.4456,1.1803,.2041;.5051,.9406,.4457;1.3353,1.5561,-.505;2.616,.802,-.7306;.8509,1.5958,-1.4894;1.5508,2.5996,-.2388;3.5614,.7075,.4579;2.4303,-.2277,-1.0378;3.1842,1.3018,-1.5141;4.8829,.2407,-.0559;3.0725,-.2888,1.4589;3.7345,2.0312,1.1188;4.7359,-.6967,-.5855;5.5511,.0938,.7875;5.2852,.9925,-.7283;3.7884,-.3264,2.2758;3.0109,-1.2585,.9727;2.0959,.0165,1.8167;2.8034,2.3172,1.598;4.019,2.7656,.3706;4.5175,1.9372,1.8657;-1.1644,-.8352,-.0845;-1.1875,-1.8435,.0524;.1011,-2.3798,-.3357;-1.4839,-2.0909,1.4547;.4275,-1.9979,-1.7555;.9176,-2.0283,.3183;.0812,-3.4698,-.239;-2.597,-1.2148,1.958;-1.7445,-3.1467,1.5831;-.609,-1.9073,2.1011;1.7564,-2.4225,-2.0305;-.2836,-2.4577,-2.4511;.3344,-.9086,-1.8725;-3.7805,-1.4607,1.21;-2.7593,-1.417,3.0236;-2.3014,-.1621,1.8664;1.944,-2.2285,-2.9549;-4.4248,-.7862,1.45; 0.4444107 0.1963296 0.1724483 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= 839 837 839 839 839 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -918.988346696681 -918.988346697 1 9.150991613559e+02 -5.374872830597e+03 1.926022094270e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762465522 LenY= 14761738766 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14273 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= 770000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.18D-14 1.00D-09 XBig12= 1.82D+02 4.96D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.18D-14 1.00D-09 XBig12= 4.13D+01 1.90D+00. 141 vectors produced by pass 2 Test12= 5.18D-14 1.00D-09 XBig12= 4.62D-01 5.82D-02. 141 vectors produced by pass 3 Test12= 5.18D-14 1.00D-09 XBig12= 4.71D-03 6.55D-03. 141 vectors produced by pass 4 Test12= 5.18D-14 1.00D-09 XBig12= 2.90D-05 3.57D-04. 139 vectors produced by pass 5 Test12= 5.18D-14 1.00D-09 XBig12= 9.20D-08 1.98D-05. 55 vectors produced by pass 6 Test12= 5.18D-14 1.00D-09 XBig12= 1.98D-10 8.62D-07. 4 vectors produced by pass 7 Test12= 5.18D-14 1.00D-09 XBig12= 3.05D-13 4.12D-08. 3 vectors produced by pass 8 Test12= 5.18D-14 1.00D-09 XBig12= 2.00D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-15 Solved reduced A of dimension 906 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.974 -14.257 240.321 3.239 9.289 259.492 315.411 -15.201 268.300 10.024 15.115 297.923 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT49747.500S 2025-06-21T18:37:26.000 -18.96630 -18.95789 -18.94431 -14.30391 -14.14999 -14.13134 -14.12268 -10.09729 -10.09582 -10.09222 -10.09190 -10.08748 -10.08602 -10.08230 -10.06007 -10.05954 -10.04782 -10.02676 -10.02471 -0.99457 -0.98736 -0.98704 -0.97272 -0.91686 -0.86635 -0.77262 -0.73604 -0.71629 -0.70781 -0.70368 -0.66034 -0.65482 -0.62705 -0.56565 -0.56173 -0.55742 -0.50674 -0.50038 -0.49533 -0.48659 -0.47936 -0.47704 -0.47351 -0.46536 -0.44090 -0.43058 -0.42110 -0.41667 -0.41006 -0.40263 -0.38767 -0.37972 -0.37224 -0.36932 -0.36383 -0.36262 -0.36131 -0.35865 -0.35538 -0.35132 -0.34728 -0.34528 -0.33254 -0.32707 -0.31812 -0.30177 -0.30091 -0.29095 -0.24475 -0.24023 -0.23629 -0.23232 -0.21423 -0.20858 -0.19298 -0.17511 0.02540 0.04220 0.04463 0.05055 0.05211 0.05734 0.06200 0.06799 0.07268 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1.66918 1.67391 1.68609 1.70542 1.70976 1.72675 1.73535 1.74513 1.75985 1.77112 1.77432 1.78092 1.79799 1.80470 1.81456 1.81669 1.82570 1.83113 1.83297 1.85284 1.85586 1.86278 1.87196 1.87606 1.88937 1.90186 1.90689 1.91983 1.93330 1.93638 1.94269 1.95631 1.96714 1.97093 1.98526 1.98808 2.01298 2.01650 2.02518 2.03623 2.04597 2.04936 2.05273 2.06958 2.08135 2.09395 2.10138 2.11286 2.11820 2.12348 2.13474 2.14638 2.14782 2.15850 2.16353 2.17613 2.18251 2.19626 2.20203 2.21676 2.22845 2.23321 2.25004 2.25271 2.26012 2.26289 2.27404 2.28264 2.28692 2.29387 2.30445 2.31081 2.32639 2.33526 2.34690 2.34909 2.35746 2.36980 2.38502 2.39198 2.39321 2.39813 2.40345 2.41457 2.41783 2.42653 2.42763 2.43262 2.44350 2.45062 2.46334 2.46513 2.46938 2.47998 2.48855 2.49874 2.50283 2.50680 2.51904 2.52377 2.53487 2.53874 2.55291 2.56117 2.56591 2.57159 2.58056 2.58257 2.59412 2.60063 2.60826 2.61514 2.62325 2.62967 2.63698 2.64431 2.65250 2.66632 2.66807 2.67933 2.68762 2.68972 2.69919 2.71315 2.71628 2.72754 2.73084 2.73867 2.76070 2.76253 2.76764 2.77696 2.78597 2.79818 2.80672 2.81052 2.81388 2.82317 2.83260 2.83979 2.84458 2.84741 2.86176 2.87269 2.88140 2.88565 2.88951 2.90355 2.90877 2.92816 2.93268 2.93362 2.94031 2.94323 2.95121 2.95856 2.96761 2.97476 2.98591 2.99223 3.00624 3.01435 3.02392 3.04124 3.05268 3.05714 3.05896 3.06922 3.07887 3.08833 3.09350 3.10851 3.12223 3.12790 3.13269 3.13969 3.14208 3.15278 3.15992 3.16894 3.17039 3.18170 3.18483 3.19714 3.20948 3.22104 3.22172 3.23156 3.24237 3.25365 3.26091 3.26502 3.27372 3.28385 3.29530 3.30946 3.31015 3.32195 3.32848 3.33558 3.34025 3.35840 3.36191 3.36402 3.37475 3.38035 3.38994 3.39945 3.40570 3.41747 3.42203 3.42385 3.42891 3.43924 3.44421 3.45753 3.46226 3.47179 3.48105 3.48582 3.50261 3.51075 3.51529 3.51854 3.52447 3.52883 3.54410 3.54648 3.55305 3.56668 3.57129 3.57904 3.59230 3.59568 3.59934 3.60314 3.60680 3.61722 3.62101 3.63350 3.65104 3.66503 3.67243 3.67520 3.69465 3.69675 3.70453 3.72752 3.74096 3.75059 3.76526 3.77984 3.78340 3.81027 3.83686 3.83876 3.84716 3.85577 3.87330 3.87838 3.90382 3.91550 3.92244 3.93159 3.94089 3.94823 3.95369 3.96459 3.98597 3.98960 4.00974 4.04067 4.05135 4.06602 4.08516 4.09358 4.12362 4.13248 4.14227 4.16604 4.18076 4.19462 4.19750 4.20877 4.22540 4.22803 4.23221 4.25499 4.25862 4.27458 4.29313 4.30538 4.32945 4.33771 4.34826 4.36434 4.36679 4.37408 4.38947 4.41452 4.43281 4.43987 4.45480 4.45764 4.46721 4.50933 4.51265 4.52305 4.54238 4.58525 4.62233 4.64051 4.66642 4.69004 4.73182 4.77367 4.78481 4.79843 4.85051 4.87323 4.88250 4.90942 4.91387 4.93768 4.96795 4.97698 4.98691 5.01242 5.09393 5.19045 5.22580 5.23570 5.25016 5.27313 5.29167 5.30599 5.31354 5.32890 5.34043 5.34322 5.35467 5.36966 5.37273 5.38080 5.38853 5.39515 5.39680 5.40333 5.41183 5.42263 5.45008 5.45647 5.46870 5.49504 5.50761 5.52240 5.54251 5.55123 5.55751 5.58575 5.60066 5.61166 5.62015 5.65326 5.69710 5.72561 5.74495 5.77566 5.79240 5.80129 5.85025 5.86180 5.87544 5.89430 5.90457 5.92459 5.96220 5.97352 6.01715 6.04161 6.05554 6.06293 6.07494 6.13964 6.22069 6.40489 6.41356 6.58334 6.61120 6.61851 6.66088 6.85055 6.85786 6.87922 6.89678 6.93534 6.95240 7.13005 7.13435 7.25662 7.31510 7.32196 7.47700 22.49637 22.50827 22.52904 22.54928 22.56897 22.58923 22.61732 22.64558 22.65904 22.73915 22.94462 22.97502 32.38906 32.60255 32.62169 32.72373 44.02172 44.06296 44.22702 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 H N C C C H H C H H O H H O H H H H 0.327945 -0.681629 -0.046608 -0.007213 0.087544 -0.738001 0.082869 0.103033 0.380393 -0.651765 0.100706 -0.084967 0.075943 0.071486 0.158755 0.116019 0.116836 -0.133998 -0.208286 -0.187292 0.123570 0.121573 0.123564 0.130672 0.122879 0.141680 0.133528 0.134496 0.126217 0.080304 -0.408354 0.049849 0.093732 0.172758 0.029720 0.050910 0.144444 0.045618 0.034840 -0.631249 0.055229 0.038204 -0.624579 0.039637 0.046935 0.373611 0.368445 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 31 32 33 34 37 40 43 C N C C N O C C N C C C N C C C C O O 0.430979 -0.681629 0.040935 0.075656 -0.738001 -0.271372 0.248135 0.147888 0.158755 0.234709 0.186944 0.206948 -0.328050 0.130478 0.174190 0.266191 0.231016 -0.257639 -0.256133 0.00000 1.09614602e+01 4.36901204e-01 1.93871003e+00 2.84973653e+02 -1.42569441e+01 2.40321203e+02 3.23850627e+00 9.28878584e+00 2.59491585e+02 -8.8989 -0.0043 0.0030 0.0032 5.2152 8.4693 18.6413 30.0326 31.4273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0468 28.3229 30.9989 36.4923 48.2865 52.0663 68.3018 72.0471 84.8378 91.2850 100.8005 105.6389 120.9601 128.2541 154.9526 163.9058 193.5521 206.7328 232.2600 252.2437 261.7865 273.5522 284.2429 295.2287 305.6393 331.7395 335.6491 374.9235 387.6392 416.6407 441.0331 448.0550 458.5034 556.9626 562.0917 672.3445 700.0250 715.8477 766.7137 809.3333 822.0002 831.6420 832.6887 866.3708 890.6650 903.7319 919.2887 923.8997 942.5499 952.5477 961.5319 967.6617 1005.4697 1041.1523 1053.0086 1067.6151 1075.6388 1082.2265 1090.9323 1098.5905 1107.5905 1111.1732 1124.1806 1153.7857 1156.4720 1160.8963 1179.7226 1191.2030 1218.1319 1234.3558 1242.7866 1249.0031 1253.6088 1254.5945 1278.0914 1281.4106 1292.0332 1297.8454 1309.6259 1316.4765 1329.8770 1353.6465 1354.5946 1394.4544 1399.4205 1412.7748 1428.7701 1433.0915 1458.0819 1458.5070 1460.4136 1465.1878 1466.8135 1471.5520 1472.0038 1485.4775 1486.5780 1489.6966 1490.3485 1495.4962 1497.9932 1501.6957 1507.1058 1508.0345 1516.7399 1527.6257 1548.6425 2848.4822 2942.7990 2947.4323 2983.1605 3000.5087 3004.1657 3035.3241 3042.5491 3043.3518 3059.5004 3062.7456 3083.2429 3085.0385 3086.9370 3089.6218 3158.7942 3181.8205 3195.4681 3195.9828 3201.5722 3202.6175 3204.2727 3207.1602 3219.8951 3220.2479 3462.0209 3800.9248 3805.2027 4.5398 4.6119 3.0629 4.7539 3.8621 4.6790 5.3340 4.5318 4.0675 4.1870 4.5426 5.5417 5.0205 4.3684 3.7694 1.8506 2.7290 3.0328 1.4607 1.7243 1.1446 1.1651 1.3167 1.4712 2.0991 1.4306 1.8637 2.2580 3.2356 2.5302 4.2209 2.4089 2.0529 2.4054 2.2331 3.7605 3.4084 3.0934 1.2214 1.1713 1.4060 1.3521 1.3342 2.6565 1.9528 2.1220 2.1765 2.9340 1.5009 3.1680 2.2654 2.1949 2.1470 3.2151 2.8083 2.3759 1.2061 1.5200 2.6730 1.5001 2.0545 1.5374 1.9687 1.7720 1.7309 3.4850 1.6449 7.4549 1.1417 1.4573 1.1850 1.4971 1.6430 1.1868 6.9921 1.9424 1.2714 1.3094 1.1036 1.1217 2.9869 1.3240 1.3092 1.1880 1.3703 1.2951 1.1432 1.1453 1.3074 1.1391 1.1483 1.0385 1.0398 1.0792 1.6248 1.0700 3.5210 1.7618 1.3495 1.0907 1.0877 1.1251 1.0925 1.0899 1.1969 1.0846 1.2359 1.0770 1.0695 1.0701 1.0628 1.0608 1.0584 1.1015 1.0938 1.0959 1.0985 1.0951 1.0332 1.0358 1.0460 1.0426 1.1064 1.0920 1.0865 1.1077 1.1086 1.1085 1.1082 1.1079 1.1045 1.1076 1.0723 1.0666 1.0668 0.0006 0.0022 0.0017 0.0037 0.0053 0.0075 0.0147 0.0139 0.0172 0.0206 0.0272 0.0364 0.0433 0.0423 0.0533 0.0293 0.0602 0.0764 0.0464 0.0646 0.0462 0.0514 0.0627 0.0755 0.1155 0.0928 0.1237 0.1870 0.2865 0.2588 0.4837 0.2849 0.2543 0.4396 0.4157 1.0016 0.9841 0.9340 0.4230 0.4520 0.5597 0.5510 0.5450 1.1748 0.9127 1.0211 1.0837 1.4756 0.7856 1.6936 1.2340 1.2109 1.2789 2.0534 1.8347 1.5956 0.8222 1.0489 1.8743 1.0667 1.4849 1.1184 1.4659 1.3898 1.3639 2.7672 1.3488 6.2325 0.9981 1.3082 1.0784 1.3760 1.5213 1.1006 6.7295 1.8791 1.2505 1.2994 1.1152 1.1454 3.1124 1.4294 1.4154 1.3610 1.5811 1.5230 1.3750 1.3859 1.6377 1.4277 1.4429 1.3136 1.3181 1.3769 2.0742 1.3911 4.5846 2.3036 1.7660 1.4373 1.4381 1.4949 1.4620 1.4603 1.6223 1.4913 1.7464 5.1484 5.4572 5.4771 5.5725 5.6268 5.6277 5.9793 5.9660 5.9801 6.0583 6.0526 5.7872 5.8084 5.8728 5.8640 6.5046 6.5137 6.5366 6.6663 6.6953 6.6987 6.7036 6.7143 6.7469 6.7674 7.5726 9.0790 9.1006 2.9583 1.4112 0.7998 3.7352 0.0633 1.5404 5.0764 1.5071 9.0626 9.3350 6.1684 25.9987 13.6808 19.6316 8.3468 12.0282 49.2687 2.0305 7.9508 9.9018 121.7389 235.1739 0.3555 4.8966 10.7682 0.2370 2.3583 0.1379 0.4823 2.2302 18.1843 0.7720 0.2641 8.8937 3.3985 0.0175 34.8548 4.0159 85.9535 92.2588 50.2114 5.8003 63.0325 36.1778 18.7885 85.6837 6.5530 40.7447 78.0438 44.0206 38.0720 80.5919 23.7042 6.8635 228.7948 56.3526 0.1921 8.9186 83.1645 63.2814 16.1526 61.2622 78.4371 44.2495 11.2235 80.1842 0.2600 22.9555 12.4926 2.4374 41.1730 13.6046 4.1741 4.4948 11.8833 0.5866 39.8109 3.6810 1.6965 50.6734 2.2782 7.4446 16.5408 68.9498 3.1276 28.2687 0.9735 0.5050 7.8041 5.7928 4.0381 1.5457 0.8717 12.6707 7.2962 41.4046 14.9474 182.8598 16.7784 43.7590 18.0467 12.1392 2.2311 9.7481 22.9416 4.5903 26.8628 3496.8911 268.5360 23.4044 105.9379 152.7724 113.7385 60.3841 31.3604 32.9016 161.8415 74.0152 7.6511 15.5915 8.4969 3.6979 4.1825 48.5063 19.0213 3.1247 0.1789 4.4175 6.3234 2.3449 35.2375 1.5334 69.8620 70.7147 78.3081 0.04 0.03 0.06 0.01 -0.00 0.09 -0.00 0.03 0.05 0.03 0.07 0.00 -0.03 0.01 0.06 0.06 0.07 0.01 0.04 0.10 -0.03 0.06 0.02 0.08 -0.00 -0.04 0.09 0.01 -0.05 0.04 -0.04 0.02 0.04 -0.03 0.07 -0.05 -0.08 0.06 0.06 -0.06 0.01 0.09 0.02 0.03 -0.09 -0.01 0.08 -0.10 -0.07 0.13 -0.04 0.02 0.11 -0.17 0.09 -0.04 -0.14 -0.00 -0.00 -0.02 0.03 0.14 -0.22 0.05 0.08 -0.20 -0.03 0.17 -0.13 0.12 -0.08 -0.17 0.09 -0.01 -0.20 0.10 -0.09 -0.07 0.00 -0.07 0.04 -0.06 0.06 0.02 0.03 -0.02 -0.05 -0.01 -0.05 0.02 -0.03 -0.05 0.01 -0.01 -0.06 0.09 -0.11 -0.05 -0.00 0.07 -0.07 0.11 -0.04 -0.06 0.14 -0.02 -0.06 0.10 -0.14 -0.04 -0.07 -0.13 -0.05 -0.03 -0.15 -0.06 0.05 0.10 -0.03 0.19 0.13 -0.10 0.07 0.04 -0.07 0.09 -0.09 -0.01 -0.16 -0.21 -0.05 -0.08 -0.11 -0.04 -0.04 0.13 -0.08 0.19 -0.10 -0.02 -0.17 -0.10 0.00 0.11 -0.02 0.08 0.05 0.03 0.15 0.06 -0.02 0.11 0.13 0.09 0.22 0.01 -0.10 0.02 0.16 0.00 0.14 0.15 -0.15 -0.07 0.13 -0.01 0.04 -0.05 -0.02 -0.02 -0.08 -0.01 -0.09 -0.12 0.01 -0.09 -0.02 0.02 -0.19 -0.14 -0.03 -0.06 -0.21 -0.04 0.01 0.03 0.03 -0.12 0.06 0.03 -0.15 -0.03 -0.01 0.00 0.11 -0.05 0.07 0.08 -0.09 0.06 -0.06 0.03 -0.04 0.18 -0.03 0.08 0.15 0.00 -0.04 0.07 -0.09 0.15 0.11 -0.01 0.04 0.15 -0.07 0.07 0.02 -0.11 0.08 -0.12 -0.07 0.01 -0.10 -0.12 0.13 -0.02 0.10 -0.02 -0.06 0.07 -0.02 -0.05 0.07 -0.04 -0.02 0.03 0.00 -0.06 0.08 -0.12 -0.03 0.06 -0.01 -0.03 0.06 -0.04 0.04 0.02 0.01 -0.10 0.02 0.00 -0.06 0.01 0.00 -0.04 0.09 -0.12 0.01 0.09 -0.17 -0.01 0.06 -0.13 -0.10 0.04 0.02 -0.13 -0.02 0.02 -0.10 0.03 0.01 -0.09 0.09 -0.18 -0.00 0.03 0.00 -0.13 -0.02 -0.02 0.01 -0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.03 -0.03 0.02 -0.02 -0.01 0.01 -0.03 -0.03 0.02 -0.03 -0.04 0.03 -0.03 -0.01 0.01 -0.01 0.03 0.03 -0.02 0.05 0.06 0.00 0.05 0.07 -0.03 0.00 0.03 -0.01 0.09 0.08 0.04 0.03 0.10 0.02 -0.01 -0.01 -0.08 0.00 0.06 -0.05 -0.03 -0.00 -0.06 -0.19 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