Gaussian 16 GINC-C0150 OSASU81 Checking optimization ES64L-G16RevC.02 20-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 50 50 87 87 850 (5D, 7F) def2TZVP 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] RM06L def2TZVP FTS #pguess=read geom=checkpoint opt=(TS,calcfc,noeigen,NoFreeze) freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;31;32;33;36;48;2;6;14;30;9;39;42;49;50;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.615,-1.2199,-1.7689;1.9302,-1.5533,-.656;2.7579,-2.3263,.1086;3.9248,-2.4256,-.5965;2.4454,-2.7257,1.0593;3.831,-1.7301,-1.7762;4.8222,-2.9594,-.3251;2.186,-.5989,-2.5406;-.6256,-.7656,.0905;-1.5617,-1.4641,-.6526;-2.744,-.6405,-1.117;-1.1184,-1.8491,-1.5866;-1.9148,-2.3556,-.1154;-3.7063,-.1532,-.0456;-2.4209,.26,-1.6389;-3.3536,-1.233,-1.7991;-4.8671,.4715,-.7448;-3.078,.8822,.8302;-4.1939,-1.2848,.7916;-4.5007,1.2833,-1.3675;-5.5575,.8563,.0004;-5.3556,-.2808,-1.357;-3.8422,1.2636,1.5026;-2.697,1.6815,.1991;-2.2694,.4338,1.3945;-3.3663,-1.6846,1.3697;-4.6075,-2.0511,.1417;-4.963,-.9076,1.4597;1.123,.8691,.1591;1.4407,1.8322,.0744;.2614,2.6584,-.1082;2.185,2.1644,1.2789;-.3357,2.3934,-1.4679;-.5038,2.4876,.6675;.5494,3.7103,-.028;3.2987,1.1871,1.538;2.5983,3.1714,1.1648;1.5482,2.1905,2.1773;-1.5998,3.0404,-1.5472;.3387,2.7583,-2.2505;-.441,1.3092,-1.6132;4.2579,1.261,.4899;3.762,1.4203,2.5042;2.8919,.1711,1.6112;-1.923,2.949,-2.4499;4.8838,.5393,.6129;.9663,-1.2635,-.4101;-.4173,-1.3272,1.8408;.3376,-.526,2.3055;-1.0709,-2.3104,2.02; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1822072/Gau-1025358.inp" -scrdir="/tmp/slurmtmp.1822072/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,calcfc,noeigen,NoFreeze) freq m0 1/5=1,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=4,74=-53,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=4/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 12 14 12 12 1 14 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 3 4 4 9 9 9 10 10 10 11 11 11 14 14 14 15 17 17 17 18 18 18 19 19 19 24 24 29 29 30 30 31 31 31 32 32 32 33 33 33 36 36 36 39 42 48 48 2 6 8 3 47 4 5 6 7 10 47 48 11 12 13 14 15 16 17 18 19 41 20 21 22 23 24 25 26 27 28 34 39 30 47 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 49 50 1.3486 1.3187 1.0795 1.3665 1.0361 1.367 1.0774 1.3726 1.0789 1.3843 1.7414 1.85 1.5139 1.1032 1.0991 1.5202 1.0898 1.0899 1.4922 1.4946 1.4897 2.2408 1.0868 1.0863 1.086 1.087 1.0874 1.0832 1.0858 1.0866 1.0863 2.3832 2.4698 1.0177 2.2128 1.4514 1.4543 1.5085 1.1029 1.0936 1.5042 1.0945 1.1015 1.4223 1.0957 1.0989 1.4227 1.0966 1.0969 0.9632 0.9632 1.1948 1.1942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 6 1 1 3 2 2 4 3 3 6 1 10 10 47 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 11 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 18 34 30 29 29 31 30 30 30 33 33 34 30 30 30 36 36 37 31 31 31 39 39 40 24 32 32 32 42 42 43 24 24 33 15 36 2 9 9 9 49 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 24 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 36 36 36 36 36 36 39 39 39 41 42 47 47 48 48 48 6 8 8 3 47 47 4 5 5 6 7 7 4 47 48 48 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 41 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 34 39 47 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 31 42 43 44 43 44 44 33 45 45 33 46 29 29 49 50 50 112.1604 122.028 125.8103 107.0956 126.8076 126.0827 105.6356 121.8455 132.5186 110.38 128.0384 121.581 104.728 108.64 115.5254 94.7156 114.726 111.0305 111.3526 104.1214 109.8952 105.0579 116.9074 111.395 109.4548 105.0898 105.1484 108.3763 107.2425 111.6514 111.0867 108.1497 109.0691 109.5407 130.0457 108.5997 108.7422 108.9023 110.046 110.2478 110.2593 108.0665 108.4458 109.407 110.3285 110.3544 110.1844 109.2311 108.9081 108.2739 110.4256 109.8854 110.0741 117.1959 62.8712 155.8921 107.1847 107.8777 112.9585 109.5759 112.7744 108.9211 109.3955 109.839 106.2651 111.9161 108.485 112.6451 109.6412 107.6336 106.3511 108.792 109.9785 109.2939 110.8373 110.8711 107.0486 123.5498 109.7886 109.0551 109.7959 110.6842 110.3226 107.1484 96.0363 117.4797 107.8945 123.2376 107.7669 105.3534 73.4591 103.6261 109.2802 147.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A95 A96 A97 A98 18 2 18 2 24 47 24 47 39 9 39 9 34 29 34 29 -1 -1 -2 -2 180.0671 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8125 164.3065 182.9054 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 8 8 2 8 1 1 47 47 1 3 2 2 5 5 3 7 47 47 47 48 48 48 10 48 10 10 47 47 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 10 14 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 11 14 23 25 18 39 34 34 47 47 30 30 29 29 29 32 32 32 29 29 29 31 31 31 30 30 30 34 34 34 35 35 35 30 33 35 30 30 30 37 37 37 38 38 38 31 31 40 40 41 41 31 39 40 32 43 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 18 18 18 24 24 24 24 29 29 29 29 30 30 30 30 30 30 30 30 30 30 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 36 36 36 2 2 2 2 6 6 3 3 3 3 47 47 4 4 4 4 6 6 10 10 10 10 10 10 47 47 48 48 48 48 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 41 24 24 24 34 34 39 39 30 30 47 47 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 41 41 41 42 42 42 3 47 3 47 4 4 4 5 4 5 29 29 6 7 6 7 1 1 11 12 13 11 12 13 29 29 49 50 49 50 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 41 41 41 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 33 34 34 34 31 31 33 45 31 32 2 9 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 24 24 24 42 43 44 42 43 44 42 43 44 24 45 24 45 24 45 15 15 15 46 46 46 0.1844 178.8762 -179.4264 -0.7347 -0.1629 179.4303 -0.1223 -179.9752 -178.8262 1.3209 -73.3985 105.0541 0.0268 -179.6953 179.8572 0.1351 0.0806 179.8237 -138.8031 -21.1044 95.5852 116.2917 -126.0095 -9.32 147.1671 -93.8771 -174.383 5.8752 72.3644 -107.3773 -68.1612 52.661 172.4948 170.2882 -68.8895 50.9443 58.2058 179.028 -61.1382 -172.7791 68.9187 -53.6808 63.1287 -55.1735 -177.773 -51.1557 -169.4578 67.9427 -19.0975 108.4227 -139.5675 -58.5463 -178.2887 61.5334 62.0036 -57.7388 -177.9167 -178.9353 61.3223 -58.8556 174.1097 54.505 -65.7034 56.3512 -63.2535 176.5382 -62.4108 177.9845 57.7761 67.031 -53.6455 -173.3278 -174.9718 64.3517 -55.3306 -56.7806 -177.457 62.8607 -131.904 -134.5322 107.2905 -14.8091 133.7464 -30.5601 44.8839 158.6668 118.963 -119.1152 43.2028 -139.7026 -69.5946 52.5163 170.2285 171.7211 -66.168 51.5441 54.5093 175.6085 -66.9334 172.7902 -66.1107 51.3475 170.6693 -67.7628 49.4817 46.5604 168.1282 -74.6273 -69.7153 51.8526 169.0971 -118.4473 3.7651 122.2885 64.2241 -174.3483 -57.2282 -56.2039 65.2237 -177.6562 -171.4873 -50.0598 67.0604 -64.9479 173.6031 174.0096 52.5606 55.2686 -66.1804 109.3242 -10.593 -131.5983 -171.6761 67.8787 -50.5402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 960 A 850 A 1346 960 2070.7058432060 50 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 39 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00657 0.00033 0.00035 0.00112 0.00165 0.00190 0.00235 0.00253 0.00323 0.00354 0.00362 0.00417 0.00446 0.00483 0.00514 0.00582 0.00622 0.00653 0.00767 0.00944 0.01067 0.01168 0.01277 0.01433 0.01589 0.01862 0.01981 0.02080 0.02307 0.02651 0.02819 0.02963 0.03220 0.03374 0.03653 0.03801 0.04078 0.04246 0.04311 0.04387 0.04514 0.04549 0.04636 0.04645 0.04667 0.04693 0.04739 0.04933 0.05097 0.05407 0.05435 0.05573 0.05736 0.05818 0.05919 0.06364 0.06416 0.06818 0.06841 0.07454 0.07952 0.08185 0.08791 0.09036 0.09411 0.09919 0.10094 0.10385 0.10474 0.10600 0.10928 0.11742 0.12085 0.12545 0.12701 0.13185 0.13404 0.13515 0.13918 0.14806 0.14917 0.15337 0.16499 0.17023 0.17090 0.17430 0.17711 0.18791 0.19055 0.20606 0.21695 0.22596 0.23150 0.23807 0.24413 0.24816 0.25938 0.26633 0.27150 0.27962 0.29102 0.29879 0.30175 0.30375 0.30851 0.30976 0.31325 0.32079 0.32319 0.32451 0.32508 0.32968 0.33167 0.33734 0.33989 0.34332 0.34422 0.34663 0.34990 0.35128 0.35267 0.35406 0.35435 0.35469 0.35558 0.35650 0.35986 0.36784 0.36804 0.37102 0.37358 0.38115 0.38888 0.39676 0.40874 0.41211 0.45095 0.47012 0.51788 0.52054 0.56686 0.57656 0.74940 0.94875 9.482860113e-11 0.00000000e+00 Linear search 1 2 0.00020821 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.54653 2.49472 2.04082 2.58172 1.98844 2.58497 2.03687 2.59313 2.03922 2.58511 3.12368 4.11844 2.86956 2.09855 2.09302 2.87694 2.06015 2.06059 2.81788 2.82359 2.81264 4.26240 2.05367 2.05308 2.05237 2.05483 2.05425 2.04835 2.05131 2.05334 2.05325 4.57604 4.99374 1.92528 4.11940 2.74196 2.74701 2.85065 2.08465 2.06696 2.84226 2.06869 2.08253 2.68797 2.07069 2.07695 2.68878 2.07241 2.07257 1.82003 1.82025 2.21492 2.21537 1.96214 2.12754 2.19349 1.86500 2.20605 2.21136 1.84700 2.12666 2.30953 1.92545 2.23581 2.12192 1.82518 1.84348 2.01823 1.53645 2.01414 1.96993 1.96035 1.79672 1.89180 1.81357 2.02981 1.94541 1.91897 1.83044 1.83596 1.89563 1.87884 1.94345 1.93797 1.88931 1.90457 1.90853 2.22683 1.89485 1.89778 1.90165 1.92183 1.92363 1.92355 1.88683 1.89234 1.89802 1.92405 1.94014 1.92132 1.90698 1.90192 1.89042 1.92541 1.91764 1.92099 1.96801 1.03713 2.76820 1.86340 1.89162 1.96809 1.91342 1.96734 1.90318 1.90564 1.91961 1.85370 1.95594 1.89460 1.96542 1.91268 1.87754 1.85465 1.89772 1.92143 1.90606 1.93428 1.93543 1.86881 2.24336 1.91708 1.90306 1.91639 1.93163 1.92506 1.86999 1.69097 2.08096 1.88249 2.11637 1.87965 1.88604 1.22583 1.69900 1.76625 2.81778 3.00514 3.11187 2.72885 3.13446 0.00489 3.10626 -3.13084 -0.02946 -0.00436 3.13109 -0.00320 3.13957 -3.10441 0.03836 -1.19459 1.89898 0.00064 -3.13525 3.14089 0.00500 0.00220 3.13852 -2.59951 -0.54009 1.50329 2.01808 -2.20568 -0.16230 2.47682 -1.78007 -2.91855 0.23307 1.50754 -1.62404 -1.10891 0.98784 3.09097 3.02043 -1.16600 0.93712 1.10658 -3.07986 -0.97674 -2.97550 1.23940 -0.89179 1.15020 -0.91808 -3.04928 -0.84779 -2.91607 1.23592 -0.21639 1.99421 -2.33316 -1.00287 -3.09377 1.09245 1.09988 -0.99102 -3.08798 -3.10773 1.08455 -1.01241 3.08131 0.99549 -1.09347 1.01932 -1.06650 3.12773 -1.05374 -3.13957 1.05466 1.16763 -0.93728 -3.02697 -3.04731 1.13096 -0.95873 -0.98375 -3.08866 1.10483 -2.38691 -2.27891 1.94196 -0.20461 2.18377 -0.54508 0.76323 2.76917 2.34832 -1.81025 0.42596 -2.70850 -1.17783 0.94876 3.00285 3.02983 -1.12677 0.92732 0.95874 3.07364 -1.16100 3.01777 -1.15051 0.89803 2.94990 -1.21124 0.83588 0.78678 2.90883 -1.32724 -1.24078 0.88126 2.92838 -2.02416 0.10682 2.17601 1.12299 -3.04073 -0.99685 -0.98146 1.13801 -3.10130 -2.99070 -0.87123 1.17265 -1.09116 3.03205 3.07784 0.91788 1.00474 -1.15523 1.81813 -0.27279 -2.38499 -3.00432 1.17661 -0.88968 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00009 0.00007 0.00007 -0.00006 0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00011 0.00014 0.00000 -0.00011 -0.00000 -0.00006 0.00001 -0.00008 -0.00006 0.00013 -0.00001 -0.00005 -0.00007 -0.00028 0.00000 0.00003 0.00001 0.00004 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00029 0.00032 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00003 0.00004 0.00001 0.00002 -0.00017 -0.00010 -0.00016 -0.00016 -0.00020 -0.00019 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00010 0.00010 0.00009 0.00005 0.00005 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00008 0.00009 0.00008 0.00008 0.00009 0.00008 0.00008 0.00009 0.00008 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00000 0.00009 0.00010 0.00009 0.00015 0.00022 -0.00012 0.00002 0.00059 0.00056 -0.00082 -0.00054 0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00019 -0.00023 -0.00021 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00010 -0.00011 0.00009 -0.00012 0.00008 -0.00013 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 2.54653 2.49472 2.04082 2.58171 1.98845 2.58497 2.03686 2.59313 2.03922 2.58509 3.12373 4.11879 2.86957 2.09855 2.09302 2.87694 2.06016 2.06059 2.81788 2.82359 2.81264 4.26213 2.05367 2.05308 2.05237 2.05483 2.05424 2.04836 2.05131 2.05334 2.05325 4.57589 4.99332 1.92527 4.11924 2.74197 2.74702 2.85065 2.08465 2.06696 2.84226 2.06869 2.08253 2.68798 2.07069 2.07697 2.68878 2.07241 2.07256 1.82003 1.82025 2.21490 2.21535 1.96214 2.12754 2.19349 1.86500 2.20600 2.21141 1.84700 2.12666 2.30952 1.92545 2.23581 2.12192 1.82518 1.84352 2.01830 1.53643 2.01414 1.96993 1.96037 1.79669 1.89180 1.81357 2.02982 1.94542 1.91898 1.83042 1.83596 1.89563 1.87884 1.94344 1.93797 1.88932 1.90456 1.90853 2.22689 1.89486 1.89779 1.90164 1.92183 1.92363 1.92354 1.88682 1.89235 1.89800 1.92404 1.94015 1.92133 1.90698 1.90191 1.89042 1.92540 1.91764 1.92100 1.96792 1.03720 2.76827 1.86334 1.89163 1.96809 1.91340 1.96732 1.90320 1.90564 1.91963 1.85371 1.95595 1.89460 1.96541 1.91269 1.87753 1.85465 1.89772 1.92143 1.90604 1.93427 1.93544 1.86882 2.24338 1.91708 1.90306 1.91638 1.93164 1.92505 1.86999 1.69108 2.08110 1.88249 2.11626 1.87965 1.88598 1.22583 1.69892 1.76619 2.81792 3.00512 3.11181 2.72878 3.13418 0.00489 3.10628 -3.13082 -0.02943 -0.00436 3.13108 -0.00320 3.13958 -3.10443 0.03835 -1.19430 1.89930 0.00064 -3.13525 3.14087 0.00498 0.00220 3.13852 -2.59947 -0.54007 1.50332 2.01811 -2.20567 -0.16228 2.47665 -1.78018 -2.91871 0.23291 1.50734 -1.62423 -1.10893 0.98780 3.09093 3.02042 -1.16604 0.93710 1.10658 -3.07987 -0.97674 -2.97549 1.23940 -0.89179 1.15022 -0.91808 -3.04927 -0.84776 -2.91606 1.23593 -0.21629 1.99431 -2.33307 -1.00282 -3.09372 1.09251 1.09993 -0.99097 -3.08793 -3.10768 1.08461 -1.01235 3.08140 0.99558 -1.09338 1.01940 -1.06641 3.12781 -1.05366 -3.13947 1.05475 1.16765 -0.93725 -3.02695 -3.04729 1.13099 -0.95871 -0.98373 -3.08863 1.10486 -2.38691 -2.27882 1.94206 -0.20452 2.18392 -0.54486 0.76312 2.76919 2.34892 -1.80969 0.42514 -2.70904 -1.17781 0.94874 3.00284 3.02987 -1.12676 0.92733 0.95874 3.07365 -1.16099 3.01770 -1.15057 0.89797 2.94986 -1.21127 0.83584 0.78678 2.90883 -1.32724 -1.24080 0.88125 2.92836 -2.02435 0.10659 2.17580 1.12299 -3.04071 -0.99685 -0.98146 1.13802 -3.10130 -2.99071 -0.87122 1.17264 -1.09106 3.03194 3.07793 0.91775 1.00482 -1.15536 1.81814 -0.27278 -2.38499 -3.00434 1.17657 -0.88971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001194 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.597736e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 3 4 4 9 9 9 10 10 10 11 11 11 14 14 14 15 17 17 17 18 18 18 19 19 19 24 24 29 29 30 30 31 31 31 32 32 32 33 33 33 36 36 36 39 42 48 48 2 6 8 3 47 4 5 6 7 10 47 48 11 12 13 14 15 16 17 18 19 41 20 21 22 23 24 25 26 27 28 34 39 30 47 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 49 50 1.3476 1.3201 1.08 1.3662 1.0522 1.3679 1.0779 1.3722 1.0791 1.368 1.653 2.1794 1.5185 1.1105 1.1076 1.5224 1.0902 1.0904 1.4912 1.4942 1.4884 2.2556 1.0868 1.0864 1.0861 1.0874 1.0871 1.0839 1.0855 1.0866 1.0865 2.4215 2.6426 1.0188 2.1799 1.451 1.4537 1.5085 1.1032 1.0938 1.5041 1.0947 1.102 1.4224 1.0958 1.0991 1.4228 1.0967 1.0968 0.9631 0.9632 1.1721 1.1723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 6 1 1 3 2 2 4 3 3 6 1 10 10 47 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 11 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 18 34 30 29 29 31 30 30 30 33 33 34 30 30 30 36 36 37 31 31 31 39 39 40 24 32 32 32 42 42 43 24 24 33 15 36 2 9 9 9 49 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 24 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 36 36 36 36 36 36 39 39 39 41 42 47 47 48 48 48 6 8 8 3 47 47 4 5 5 6 7 7 4 47 48 48 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 41 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 34 39 47 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 31 42 43 44 43 44 44 33 45 45 33 46 29 29 49 50 50 112.4223 121.8993 125.6775 106.8566 126.3972 126.7018 105.8253 121.8485 132.3261 110.3199 128.1023 121.5769 104.5752 105.6236 115.6362 88.0323 115.4014 112.8686 112.3197 102.9443 108.3924 103.9101 116.2998 111.4639 109.9489 104.8763 105.1928 108.6118 107.6496 111.3514 111.0373 108.2496 109.1237 109.3504 127.5881 108.5669 108.735 108.9563 110.1129 110.2157 110.211 108.1072 108.4232 108.7483 110.2398 111.1619 110.0835 109.2616 108.9717 108.3131 110.3178 109.8729 110.0648 112.7584 59.4232 158.606 106.765 108.3818 112.7635 109.6309 112.7203 109.044 109.1853 109.9858 106.2094 112.0673 108.5526 112.6103 109.5886 107.5751 106.2636 108.7311 110.0896 109.2095 110.8259 110.8922 107.075 128.5353 109.8404 109.0372 109.8008 110.6744 110.2977 107.1426 96.8852 119.2302 107.8587 121.2591 107.696 108.0622 70.2346 97.3454 101.1987 161.4471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A95 A96 A97 18 2 18 24 47 24 39 9 39 34 29 34 -1 -1 -2 172.1817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2968 156.3519 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 6 6 8 8 2 8 1 1 47 47 1 3 2 2 5 5 3 7 47 47 47 48 48 48 10 48 10 10 47 47 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 10 14 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 11 14 23 25 18 39 34 34 47 47 30 30 29 29 29 32 32 32 29 29 29 31 31 31 30 30 30 34 34 34 35 35 35 30 33 35 30 30 30 37 37 37 38 38 38 31 31 40 40 41 41 31 39 40 32 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 18 18 18 24 24 24 24 29 29 29 29 30 30 30 30 30 30 30 30 30 30 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 36 36 2 2 2 2 6 6 3 3 3 3 47 47 4 4 4 4 6 6 10 10 10 10 10 10 47 47 48 48 48 48 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 41 24 24 24 34 34 39 39 30 30 47 47 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 41 41 41 42 42 3 47 3 47 4 4 4 5 4 5 29 29 6 7 6 7 1 1 11 12 13 11 12 13 29 29 49 50 49 50 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 41 41 41 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 33 34 34 34 31 31 33 45 31 32 2 9 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 24 24 24 42 43 44 42 43 44 42 43 44 24 45 24 45 24 45 15 15 15 46 46 0.28 177.9754 -179.3836 -1.6882 -0.2499 179.3985 -0.1831 179.884 -177.8695 2.1976 -68.445 108.8038 0.0369 -179.6364 179.9598 0.2865 0.1258 179.8241 -148.9411 -30.9447 86.1323 115.6273 -126.3763 -9.2993 141.9112 -101.9906 -167.2203 13.3538 86.3754 -93.0504 -63.5357 56.5993 177.0993 173.058 -66.807 53.693 63.4021 -176.4629 -55.963 -170.4835 71.0123 -51.0959 65.9018 -52.6024 -174.7106 -48.5746 -167.0788 70.813 -12.3983 114.2599 -133.6801 -57.4603 -177.26 62.5928 63.0187 -56.7811 -176.9282 -178.0599 62.1403 -58.0068 176.5463 57.0375 -62.651 58.4028 -61.1061 179.2055 -60.375 -179.8838 60.4277 66.9001 -53.7021 -173.4329 -174.5983 64.7995 -54.9313 -56.3649 -176.9671 63.3021 -136.7597 -130.5721 111.266 -11.7234 125.1209 -31.231 43.73 158.6619 134.5489 -103.7196 24.4059 -155.1856 -67.4844 54.3599 172.0504 173.5965 -64.5592 53.1313 54.9316 176.1066 -66.5206 172.9054 -65.9196 51.4533 169.0171 -69.3987 47.8924 45.0792 166.6635 -76.0454 -71.0917 50.4926 167.7836 -115.9756 6.1202 124.6763 64.3425 -174.2208 -57.1153 -56.2335 65.2032 -177.6913 -171.3545 -49.9178 67.1877 -62.5191 173.7239 176.3474 52.5904 57.5673 -66.1897 104.1714 -15.6295 -136.6498 -172.1349 67.4146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.348623 0.000000 2.183953 1.366513 0.000000 2.131563 2.177812 1.366966 0.000000 3.208518 2.140546 1.077441 2.240588 0.000000 1.318720 2.213477 2.249359 1.372644 3.309239 0.000000 3.159457 3.232744 2.202324 1.078919 2.760513 2.144621 0.000000 1.079490 2.127964 3.213973 3.184295 4.189229 2.137794 4.174973 0.000000 3.763729 2.776650 3.726203 4.892203 3.769805 4.927143 5.887664 3.854324 0.000000 4.330225 3.493003 4.470132 5.570370 4.536366 5.514970 6.564882 4.284683 1.384269 0.000000 5.429592 4.784757 5.883508 6.923185 6.001147 6.697282 7.953158 5.131663 2.441547 1.513883 0.000000 3.790502 3.201174 4.257671 5.171715 4.524336 4.954537 6.173783 3.659589 2.056545 1.103221 2.079398 0.000000 4.954106 3.964785 4.678164 5.859759 4.530728 6.013655 6.767247 5.077836 2.057251 1.099139 2.152311 1.747928 0.000000 6.638262 5.839711 6.821435 7.981227 6.758766 7.892569 8.982651 6.414254 3.143859 2.585730 1.520234 3.456532 2.839868 0.000000 5.250456 4.815131 6.046692 6.968922 6.314599 6.562443 8.034476 4.772219 2.695417 2.164088 1.089822 2.479381 3.068955 2.088408 0.000000 5.968734 5.415501 6.495065 7.472856 6.635258 7.201868 8.485142 5.624878 3.351237 2.139834 1.089922 2.328263 2.483072 2.089263 1.767648 0.000000 7.739035 7.093028 8.166864 9.258121 8.182249 9.031572 10.287420 7.356469 4.496485 3.831579 2.425422 4.488522 4.135855 1.492216 2.613117 2.511525 0.000000 6.601910 5.763888 6.698769 7.875028 6.601296 7.832800 8.860395 6.423865 3.045766 3.162733 2.494287 4.140152 3.567983 1.494569 2.629673 3.385706 2.418651 0.000000 7.274783 6.298577 7.062528 8.315131 6.799092 8.437541 9.238071 7.230353 3.673388 3.007753 2.481951 3.928504 2.676518 1.489745 3.381945 2.724150 2.428706 2.437727 0.000000 7.553915 7.064650 8.239944 9.237950 8.379121 8.869412 10.295879 7.044963 4.619556 4.086237 2.617233 4.615211 4.636480 2.107665 2.333829 2.798913 1.086763 2.648553 3.369205 0.000000 8.615778 7.893179 8.904332 10.051899 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6.626049 4.976504 3.000303 1.172087 0.000000 5.114127 3.801125 3.914722 5.267146 3.288021 5.893338 5.980971 5.631653 2.667672 3.012841 4.124822 3.781954 2.454949 4.183252 4.899422 4.724495 5.633689 4.260397 3.566126 6.242361 6.019021 5.927929 4.790277 5.052869 3.409588 2.508838 3.973541 4.226978 4.334230 5.279940 5.780561 5.550099 6.141130 5.313466 6.774379 5.422364 6.635336 5.212711 6.771353 6.971859 5.387198 6.381003 5.888023 4.441348 7.270687 6.460372 3.126945 1.172324 2.313751 0.000000 C13H28N4O5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;31;32;33;36;48;2;6;14;30;9;39;42;49;50;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6096,-.6378,-1.9966;1.9849,-1.2118,-.9496;2.8897,-2.0467,-.3575;4.0372,-1.9358,-1.0939;2.6398,-2.6308,.5132;3.8572,-1.0496,-2.126;4.9768,-2.4447,-.9435;2.1138,.0797,-2.6335;-.5326,-.6726,-.1201;-1.3655,-1.2565,-1.0348;-2.687,-.5436,-1.2608;-.9268,-1.2964,-2.0542;-1.5771,-2.3168,-.7943;-3.6261,-.4684,-.0648;-2.5346,.4929,-1.5626;-3.256,-1.0527,-2.0393;-4.9368,.0505,-.551;-3.1079,.4707,.9755;-3.8283,-1.8127,.5411;-4.7734,1.0161,-1.0221;-5.6063,.1574,.2979;-5.35,-.6521,-1.2687;-3.8445,.5312,1.7731;-2.9678,1.4468,.5181;-2.1612,.0934,1.3449;-2.8954,-2.1513,.9808;-4.1535,-2.5034,-.2322;-4.5905,-1.7291,1.3108;.9317,1.0065,.1691;1.1956,1.9807,.3083;-.03,2.7564,.2663;1.8875,2.0906,1.5819;-.6056,2.7195,-1.1275;-.788,2.3943,.9813;.1911,3.7887,.5523;3.0593,1.152,1.6713;2.2336,3.1222,1.7024;1.2291,1.8837,2.4411;-1.9206,3.2608,-1.0931;.0321,3.2885,-1.8133;-.6187,1.6806,-1.486;4.0386,1.5085,.7026;3.48,1.2002,2.6829;2.7225,.1208,1.51;-2.238,3.3235,-2.0003;4.7126,.8203,.7005;1.0012,-1.0211,-.6284;-.1258,-1.8476,1.6698;.3634,-.9913,2.3032;-.5292,-2.9002,1.3477; 0.3325040 0.1800617 0.1524757 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= 945 945 945 945 945 MxSgAt= 50 MxSgA2= 50. 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= 947 947 947 947 947 MxSgAt= 50 MxSgA2= 50. 1 Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. 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. 15195 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= 760000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 147 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 2.21D-01 1.85D-01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 1.21D-01 1.28D-01. 147 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 1.89D-03 4.08D-03. 147 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 3.93D-05 5.80D-04. 147 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 2.75D-07 3.30D-05. 146 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 9.24D-10 2.59D-06. 59 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 2.10D-12 9.97D-08. 2 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 6.37D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 942 with 153 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 335.667 -0.410 311.625 -1.417 -20.761 330.671 -8.31138210e+00 2.17224971e-01 -7.77583834e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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 48 49 50 6 7 6 6 1 7 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 1 7 6 6 6 1 1 6 1 1 8 1 1 8 1 1 1 1 1 6 8 8 0.000039323 0.000008803 0.000008720 -0.000025188 0.000047651 -0.000033481 0.000001715 -0.000003684 0.000014686 0.000012035 0.000013135 0.000022739 -0.000002854 0.000006727 0.000005399 -0.000025457 -0.000016818 -0.000006434 0.000006470 0.000012936 0.000007915 0.000004682 0.000010635 0.000011082 0.001485779 -0.004009612 0.012709813 -0.000028932 -0.000045405 -0.000054111 0.000011861 -0.000018122 -0.000035371 0.000006607 0.000007382 0.000006537 0.000009991 0.000007465 0.000006693 -0.000015369 -0.000001932 -0.000001107 0.000020741 -0.000013039 0.000019083 -0.000003315 -0.000005895 0.000002934 0.000005626 -0.000011096 -0.000012515 0.000019717 0.000008096 0.000029927 0.000001448 -0.000002324 -0.000005356 -0.000000233 -0.000003607 -0.000006815 -0.000001604 -0.000005215 -0.000008239 0.000000864 -0.000004654 -0.000006839 -0.000006698 -0.000003704 -0.000011944 -0.000021049 0.000015152 -0.000022154 0.000005857 -0.000006719 -0.000006802 0.000002850 -0.000005435 -0.000003870 0.000000583 -0.000007698 -0.000006782 -0.000001889 -0.000004542 -0.000005907 0.000040493 0.000024300 0.000006835 -0.000059020 0.000016429 0.000012766 0.000027970 -0.000019341 0.000005487 -0.000010041 0.000005478 0.000004580 -0.000024602 0.000021297 -0.000010302 -0.000008439 -0.000014666 -0.000003540 -0.000004710 0.000001639 -0.000001470 0.000017092 0.000001221 -0.000007122 -0.000004880 0.000001889 0.000004149 -0.000005866 0.000007078 0.000007997 -0.000014695 -0.000042755 0.000013280 0.000000265 -0.000001903 -0.000001589 0.000028356 -0.000003005 -0.000011734 -0.000010273 0.000000158 0.000012980 -0.000009310 0.000004028 0.000006997 -0.000007935 0.000007488 0.000001344 0.000016068 0.000013411 -0.000008781 -0.000002439 0.000012866 0.000009654 0.000029915 -0.000069598 0.000012237 -0.001493424 0.004085520 -0.012682038 -0.000030063 -0.000038006 -0.000002001 0.000021979 0.000017993 0.000012472 0.012709813 0.001548385 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1107.64215669213 -1107.64216054249 -0.000003850361 -1107.64216055011 -0.000000007613 -1107.64216055504 -0.000000004928 -1107.64216055953 -0.000000004493 -1107.64216055970 -0.000000000168 -1107.64216055977 -0.000000000073 -1107.64216056 7 1.103150228750e+03 -6.726924527137e+03 2.447851789454e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 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) PT251890.900S 2025-06-20T19:41:17.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 9 10 11 14 17 18 19 30 31 32 33 36 39 42 48 49 50 C N C C N O C C N C C C N C C C C O O C O O 0.470496 -0.083637 0.092884 0.152781 -0.709592 -0.640589 0.152616 0.204830 0.172469 0.233761 0.147648 0.203800 -0.348606 0.177758 0.196297 0.230471 0.229963 -0.255683 -0.261439 0.813721 -0.603143 -0.576805 -0.00000 -19.00072 -18.99874 -18.96483 -18.95795 -18.88681 -14.29785 -14.19761 -14.14883 -14.14659 -10.19664 -10.08947 -10.08788 -10.08661 -10.08314 -10.08215 -10.08193 -10.08184 -10.07501 -10.05914 -10.05863 -10.05820 -10.04750 -1.08772 -1.04243 -0.99268 -0.98704 -0.97674 -0.96259 -0.91032 -0.86461 -0.81994 -0.71610 -0.71514 -0.70395 -0.69887 -0.69058 -0.65905 -0.61040 -0.55943 -0.55793 -0.55285 -0.54868 -0.53881 -0.50696 -0.50243 -0.48397 -0.48020 -0.47744 -0.47646 -0.46446 -0.44984 -0.44754 -0.44247 -0.43973 -0.42049 -0.41067 -0.40306 -0.39895 -0.39208 -0.38994 -0.38276 -0.38047 -0.37552 -0.36843 -0.36534 -0.36209 -0.35851 -0.35755 -0.35667 -0.35307 -0.34871 -0.34104 -0.33211 -0.32150 -0.31368 -0.30713 -0.30033 -0.29627 -0.28974 -0.25160 -0.24211 -0.23868 -0.23456 -0.20186 -0.19513 -0.19099 -0.18762 0.01019 0.01752 0.03173 0.03290 0.03551 0.04852 0.05367 0.05744 0.06262 0.06931 0.07308 0.07707 0.08321 0.08751 0.09098 0.09288 0.09989 0.10772 0.11196 0.11462 0.11610 0.11945 0.12633 0.12941 0.13106 0.13349 0.13666 0.13809 0.14447 0.14654 0.15137 0.15292 0.15659 0.15831 0.16226 0.16731 0.16960 0.17742 0.18156 0.18356 0.19023 0.20093 0.20494 0.20697 0.21573 0.22474 0.22619 0.23379 0.23832 0.24174 0.24532 0.24701 0.25355 0.25648 0.26367 0.27047 0.27539 0.28082 0.28556 0.28727 0.29391 0.29546 0.30121 0.30226 0.30928 0.31768 0.32057 0.33013 0.33349 0.33397 0.33958 0.34374 0.34525 0.35176 0.35282 0.36090 0.36739 0.36819 0.37291 0.37322 0.37816 0.38728 0.39000 0.39512 0.39717 0.40231 0.40364 0.40839 0.41371 0.41405 0.41604 0.42235 0.42412 0.42731 0.43000 0.43378 0.43822 0.44044 0.44066 0.44301 0.45002 0.45166 0.45267 0.45915 0.46011 0.46945 0.47466 0.47576 0.47877 0.48554 0.48721 0.49368 0.49670 0.49986 0.50093 0.50367 0.50651 0.51370 0.51652 0.52422 0.53165 0.53375 0.53831 0.54626 0.55258 0.55611 0.56529 0.57145 0.57282 0.58330 0.59060 0.59508 0.59734 0.60838 0.61183 0.62155 0.62857 0.63686 0.64219 0.64780 0.65484 0.65966 0.66326 0.66644 0.67410 0.68019 0.68491 0.68757 0.69417 0.70236 0.71648 0.71927 0.72581 0.72844 0.73965 0.74704 0.74960 0.75932 0.76695 0.77344 0.77781 0.78800 0.79177 0.80833 0.81485 0.82386 0.82919 0.83555 0.84095 0.85089 0.85837 0.86476 0.87175 0.87432 0.88457 0.88593 0.89407 0.89638 0.89725 0.89997 0.91183 0.92128 0.93064 0.93268 0.94464 0.94685 0.95596 0.96437 0.96847 0.97580 0.98821 0.99682 1.00055 1.00376 1.01197 1.02184 1.02585 1.02885 1.04374 1.04530 1.05691 1.07049 1.07576 1.09597 1.10513 1.11046 1.11937 1.12892 1.13518 1.14435 1.14590 1.16042 1.16112 1.17071 1.17553 1.18666 1.19414 1.19767 1.20494 1.21330 1.21535 1.23566 1.24675 1.25378 1.26417 1.27978 1.28650 1.29923 1.30955 1.32667 1.34203 1.35579 1.35937 1.37376 1.38475 1.39125 1.39810 1.41051 1.41331 1.41953 1.42983 1.43380 1.44481 1.44898 1.45292 1.46228 1.46826 1.47763 1.48155 1.48713 1.49686 1.50639 1.50862 1.51500 1.51755 1.52877 1.53254 1.53627 1.53991 1.54942 1.55349 1.55878 1.56482 1.57074 1.57522 1.57700 1.58293 1.58324 1.58636 1.59277 1.59422 1.59888 1.60280 1.61125 1.61759 1.62197 1.62853 1.63384 1.63686 1.64147 1.64528 1.65048 1.65995 1.67266 1.67666 1.68334 1.69251 1.70518 1.71098 1.71354 1.72121 1.73218 1.73792 1.74635 1.75186 1.76002 1.76727 1.78118 1.78652 1.78726 1.80376 1.81016 1.81678 1.82005 1.83052 1.84040 1.84771 1.85541 1.86755 1.86939 1.87625 1.88985 1.89449 1.90256 1.91099 1.91934 1.94257 1.94841 1.96103 1.96954 1.97556 1.98080 1.98626 1.99186 1.99929 2.00685 2.01236 2.02288 2.02682 2.03628 2.05147 2.05401 2.06335 2.07802 2.08510 2.09214 2.10931 2.12242 2.13170 2.13443 2.13795 2.13857 2.15663 2.16479 2.17005 2.18019 2.18808 2.20897 2.21207 2.22340 2.22467 2.23788 2.24011 2.25593 2.26141 2.26775 2.27491 2.28244 2.28390 2.29140 2.30126 2.30906 2.31240 2.31867 2.32685 2.33940 2.35046 2.35510 2.36030 2.37371 2.37980 2.38993 2.39622 2.40837 2.41622 2.42307 2.42777 2.42835 2.43335 2.44423 2.44466 2.45039 2.45404 2.47164 2.47402 2.48732 2.49293 2.49501 2.50264 2.50690 2.52115 2.52574 2.52948 2.54343 2.55261 2.56342 2.56958 2.58076 2.58645 2.59161 2.60236 2.60754 2.61689 2.62126 2.62174 2.63234 2.64049 2.64436 2.65189 2.65868 2.66238 2.67027 2.67780 2.68125 2.68658 2.69435 2.69610 2.70421 2.71748 2.72491 2.73213 2.75087 2.75315 2.75835 2.77709 2.78084 2.78817 2.79370 2.79965 2.80532 2.81211 2.81929 2.82470 2.83506 2.83606 2.84428 2.84621 2.86088 2.86247 2.87365 2.87747 2.88536 2.88925 2.89424 2.90120 2.91021 2.91410 2.92093 2.92875 2.93000 2.93161 2.94123 2.95307 2.95432 2.95641 2.96547 2.97625 2.98917 2.98952 2.99320 2.99748 3.00731 3.00889 3.01400 3.02753 3.03736 3.04423 3.05612 3.06877 3.07219 3.08765 3.09656 3.10842 3.11250 3.12092 3.12818 3.13590 3.14185 3.14641 3.15528 3.16131 3.16877 3.17011 3.18322 3.19373 3.20003 3.20049 3.20853 3.22198 3.22964 3.23379 3.25095 3.25845 3.26777 3.27976 3.28804 3.29134 3.29888 3.30157 3.31231 3.31978 3.32376 3.32893 3.34121 3.34629 3.35257 3.35831 3.36819 3.37200 3.37816 3.38673 3.39396 3.39690 3.39769 3.40064 3.41389 3.42426 3.43601 3.43871 3.44223 3.44557 3.45095 3.45937 3.46757 3.47519 3.47911 3.48619 3.49120 3.49652 3.51100 3.51781 3.51903 3.53188 3.54072 3.54759 3.55401 3.56563 3.56847 3.57584 3.58914 3.59714 3.60214 3.61491 3.61569 3.62216 3.62590 3.63633 3.64306 3.64657 3.65749 3.66751 3.67879 3.68808 3.70021 3.70892 3.72006 3.72341 3.72816 3.75795 3.76981 3.77745 3.78096 3.79871 3.82271 3.85037 3.85406 3.85983 3.86989 3.88045 3.88524 3.89384 3.89916 3.91083 3.92623 3.93071 3.93784 3.95365 3.96056 3.96890 3.97961 3.99001 3.99746 4.01469 4.03652 4.05276 4.06847 4.08265 4.09031 4.11920 4.13192 4.15591 4.17410 4.18525 4.19539 4.20645 4.21222 4.22609 4.23237 4.24570 4.25863 4.27030 4.28225 4.28965 4.30910 4.32831 4.35294 4.35950 4.36073 4.36869 4.40424 4.40792 4.41027 4.43113 4.44797 4.45931 4.46488 4.47433 4.51919 4.53673 4.55294 4.60922 4.61030 4.64857 4.65899 4.72915 4.73623 4.74726 4.78003 4.78846 4.80858 4.83824 4.85188 4.86078 4.87697 4.89799 4.90536 4.91470 4.93539 4.97945 4.98498 5.00494 5.04767 5.07715 5.17830 5.18742 5.20201 5.24026 5.24206 5.24587 5.26609 5.28920 5.29247 5.29522 5.30562 5.31360 5.31738 5.33869 5.34450 5.35283 5.36071 5.38378 5.38997 5.39839 5.40367 5.40517 5.41574 5.42242 5.42694 5.43096 5.43515 5.45024 5.45897 5.48098 5.49509 5.51831 5.52213 5.52488 5.54583 5.57010 5.59364 5.60070 5.61239 5.62427 5.63262 5.68576 5.69508 5.70605 5.76396 5.80008 5.80574 5.82377 5.85847 5.86931 5.87417 5.88268 5.89167 5.89373 5.90335 5.96329 5.99776 6.03306 6.05035 6.07125 6.09684 6.11302 6.13585 6.18209 6.19437 6.25821 6.31709 6.38706 6.40576 6.40824 6.47036 6.49582 6.51543 6.55067 6.58880 6.61163 6.66080 6.68312 6.71924 6.79051 6.85804 6.86365 6.88451 6.89891 6.97704 6.98397 7.12070 7.13243 7.13853 7.14572 7.18967 7.21884 7.26748 7.31626 7.31994 7.43401 7.61802 7.74668 22.50562 22.52018 22.54477 22.54973 22.55782 22.58940 22.61441 22.63287 22.72321 22.74452 22.95508 22.97325 24.07795 32.39330 32.64021 32.72438 32.75713 44.02351 44.05568 44.19200 44.21705 44.39926 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 48 49 50 C N C C H N H H O C C H H N H H C C C H H H H H H H H H H N C C C H H C H H O H H O H H H H H C O O 0.322824 -0.382107 -0.032600 0.035763 0.133922 -0.713698 0.106306 0.141804 -0.777392 0.049770 -0.039580 0.034254 0.060269 0.176045 0.112899 0.106056 -0.129352 -0.232903 -0.183925 0.118756 0.118390 0.121728 0.127671 0.121249 0.129404 0.131347 0.130140 0.124177 0.089712 -0.427723 0.066198 0.116464 0.164377 0.049408 0.051887 0.140132 0.045110 0.035978 -0.628677 0.049569 0.015088 -0.629318 0.045855 0.038573 0.371068 0.367648 0.270196 0.837755 -0.497621 -0.482897 -0.00000 -8.11113973e+00 -4.55298812e-01 4.45549348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -20.6165 -1.1573 1.1325 20.6799 -99.0007 -145.2686 -134.5682 2.0755 25.4166 -6.4912 27.2785 -18.9895 -8.2890 2.0755 25.4166 -6.4912 -375.8771 3.9608 11.9126 -35.4389 -57.1846 81.2186 -77.4146 37.7654 -8.6304 -6.4300 -5080.6821 -2828.5899 -1484.3920 45.7139 443.8226 27.6201 -77.4769 189.0159 -108.7875 -1478.2973 -1321.6142 -641.0395 -108.3297 89.3625 35.9840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1107.6421606 2.871E-9 4.39E-6 19.9612232,-16.3178723,-3.6433509,1.7538709,18.5299255,-4.6506681 C01 [X(C13H28N4O5)] -8.119185 0.4255554 0.3068156 0.000005044 0.000000618 0.000007233 0.000004040 0.000001829 0.000004500 0.000003467 0.000003200 0.000008231 0.000003659 0.000004015 0.000011222 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AuxInfo=1/0/N:1;3;4;10;11;17;18;19;31;32;33;36;48;2;6;14;30;9;39;42;49;50;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5575,-1.2825,-1.7123;1.8704,-1.5802,-.5919;2.6827,-2.3685,.1731;3.8411,-2.5134,-.5398;2.3689,-2.7464,1.1326;3.7586,-1.8301,-1.727;4.7239,-3.072,-.2696;2.1409,-.657,-2.488;-.5868,-.6501,.0512;-1.4668,-1.3165,-.7568;-2.7087,-.5363,-1.1505;-1.0265,-1.5948,-1.7376;-1.7852,-2.2848,-.3235;-3.6446,-.1411,-.0167;-2.4511,.4026,-1.641;-3.3197,-1.1288,-1.8321;-4.8931,.3983,-.6282;-3.0431,.9267,.838;-3.9849,-1.317,.8298;-4.6304,1.2343,-1.271;-5.5551,.7314,.1662;-5.369,-.3864,-1.2089;-3.776,1.2112,1.5892;-2.8026,1.7779,.206;-2.1418,.5383,1.2981;-3.0939,-1.6528,1.3511;-4.3716,-2.1094,.1947;-4.7409,-1.013,1.5486;1.0359,.9036,.0525;1.3948,1.8562,.0096;.2533,2.7239,-.2129;2.0845,2.1428,1.2567;-.3124,2.4742,-1.5889;-.5426,2.5818,.5376;.5743,3.7657,-.1241;3.1558,1.1303,1.5556;2.531,3.1398,1.1866;1.4021,2.1704,2.1216;-1.5668,3.1365,-1.694;.3843,2.8357,-2.3535;-.4265,1.3919,-1.742;4.1732,1.1965,.5632;3.5714,1.3322,2.5502;2.7187,.1248,1.5858;-1.8694,3.0531,-2.6046;4.775,.4591,.711;.9083,-1.2369,-.3397;-.3132,-1.4909,2.0432;.2543,-.5797,2.5138;-.8174,-2.5418,1.9179; Gaussian 16 GINC-C0150 OSASU81 Checking optimization ES64L-G16RevC.02 144 C1[X(C13H28N4O5)] 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 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;31;32;33;36;48;2;6;14;30;9;39;42;49;50;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5575,-1.2825,-1.7123;1.8704,-1.5802,-.5919;2.6827,-2.3685,.1731;3.8411,-2.5134,-.5398;2.3689,-2.7464,1.1326;3.7586,-1.8301,-1.727;4.7239,-3.072,-.2696;2.1409,-.657,-2.488;-.5868,-.6501,.0512;-1.4668,-1.3165,-.7568;-2.7087,-.5363,-1.1505;-1.0265,-1.5948,-1.7376;-1.7852,-2.2848,-.3235;-3.6446,-.1411,-.0167;-2.4511,.4026,-1.641;-3.3197,-1.1288,-1.8321;-4.8931,.3983,-.6282;-3.0431,.9267,.838;-3.9849,-1.317,.8298;-4.6304,1.2343,-1.271;-5.5551,.7314,.1662;-5.369,-.3864,-1.2089;-3.776,1.2112,1.5892;-2.8026,1.7779,.2061;-2.1418,.5383,1.2981;-3.0939,-1.6528,1.3511;-4.3716,-2.1094,.1947;-4.7409,-1.013,1.5486;1.0359,.9036,.0525;1.3948,1.8562,.0096;.2533,2.7239,-.2129;2.0845,2.1428,1.2567;-.3124,2.4742,-1.5889;-.5426,2.5818,.5376;.5743,3.7657,-.1241;3.1558,1.1303,1.5556;2.531,3.1398,1.1866;1.4021,2.1704,2.1216;-1.5668,3.1365,-1.694;.3843,2.8357,-2.3535;-.4265,1.3919,-1.742;4.1732,1.1965,.5632;3.5714,1.3322,2.5502;2.7187,.1248,1.5858;-1.8694,3.0531,-2.6046;4.775,.4591,.711;.9083,-1.2369,-.3397;-.3132,-1.4909,2.0432;.2543,-.5797,2.5138;-.8174,-2.5418,1.9179; 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 48 49 50 12 14 12 12 1 14 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 3 4 4 9 9 9 10 10 10 11 11 11 14 14 14 15 17 17 17 18 18 18 19 19 19 24 24 29 29 30 30 31 31 31 32 32 32 33 33 33 36 36 36 39 42 48 48 2 6 8 3 47 4 5 6 7 10 47 48 11 12 13 14 15 16 17 18 19 41 20 21 22 23 24 25 26 27 28 34 39 30 47 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 49 50 1.3476 1.3201 1.08 1.3662 1.0522 1.3679 1.0779 1.3722 1.0791 1.368 1.653 2.1794 1.5185 1.1105 1.1076 1.5224 1.0902 1.0904 1.4912 1.4942 1.4884 2.2556 1.0868 1.0864 1.0861 1.0874 1.0871 1.0839 1.0855 1.0866 1.0865 2.4215 2.6426 1.0188 2.1799 1.451 1.4537 1.5085 1.1032 1.0938 1.5041 1.0947 1.102 1.4224 1.0958 1.0991 1.4228 1.0967 1.0968 0.9631 0.9632 1.1721 1.1723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 6 1 1 3 2 2 4 3 3 6 1 10 10 47 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 11 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 18 34 30 29 29 31 30 30 30 33 33 34 30 30 30 36 36 37 31 31 31 39 39 40 24 32 32 32 42 42 43 24 24 33 15 36 2 9 9 9 49 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 24 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 36 36 36 36 36 36 39 39 39 41 42 47 47 48 48 48 6 8 8 3 47 47 4 5 5 6 7 7 4 47 48 48 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 41 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 34 39 47 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 31 42 43 44 43 44 44 33 45 45 33 46 29 29 49 50 50 112.4223 121.8993 125.6775 106.8566 126.3972 126.7018 105.8253 121.8485 132.3261 110.3199 128.1023 121.5769 104.5752 105.6236 115.6362 88.0323 115.4014 112.8686 112.3197 102.9443 108.3924 103.9101 116.2998 111.4639 109.9489 104.8763 105.1928 108.6118 107.6496 111.3514 111.0373 108.2496 109.1237 109.3504 127.5881 108.5669 108.735 108.9563 110.1129 110.2157 110.211 108.1072 108.4232 108.7483 110.2398 111.1619 110.0835 109.2616 108.9717 108.3131 110.3178 109.8729 110.0648 112.7584 59.4232 158.606 106.765 108.3818 112.7635 109.6309 112.7203 109.044 109.1853 109.9858 106.2094 112.0673 108.5526 112.6103 109.5886 107.5751 106.2636 108.7311 110.0896 109.2095 110.8259 110.8922 107.075 128.5353 109.8404 109.0372 109.8008 110.6744 110.2977 107.1426 96.8852 119.2302 107.8587 121.2591 107.696 108.0622 70.2346 97.3454 101.1987 161.4471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A95 A96 A97 A98 18 2 18 2 24 47 24 47 39 9 39 9 34 29 34 29 -1 -1 -2 -2 172.1817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2968 156.3519 179.5915 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 8 8 2 8 1 1 47 47 1 3 2 2 5 5 3 7 47 47 47 48 48 48 10 48 10 10 47 47 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 10 14 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 11 14 23 25 18 39 34 34 47 47 30 30 29 29 29 32 32 32 29 29 29 31 31 31 30 30 30 34 34 34 35 35 35 30 33 35 30 30 30 37 37 37 38 38 38 31 31 40 40 41 41 31 39 40 32 43 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 18 18 18 24 24 24 24 29 29 29 29 30 30 30 30 30 30 30 30 30 30 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 36 36 36 2 2 2 2 6 6 3 3 3 3 47 47 4 4 4 4 6 6 10 10 10 10 10 10 47 47 48 48 48 48 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 41 24 24 24 34 34 39 39 30 30 47 47 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 41 41 41 42 42 42 3 47 3 47 4 4 4 5 4 5 29 29 6 7 6 7 1 1 11 12 13 11 12 13 29 29 49 50 49 50 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 41 41 41 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 33 34 34 34 31 31 33 45 31 32 2 9 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 24 24 24 42 43 44 42 43 44 42 43 44 24 45 24 45 24 45 15 15 15 46 46 46 0.28 177.9754 -179.3836 -1.6882 -0.2499 179.3985 -0.1831 179.884 -177.8695 2.1976 -68.445 108.8038 0.0369 -179.6364 179.9598 0.2865 0.1258 179.8241 -148.9411 -30.9447 86.1323 115.6273 -126.3763 -9.2993 141.9112 -101.9906 -167.2203 13.3538 86.3754 -93.0504 -63.5357 56.5993 177.0993 173.058 -66.807 53.693 63.4021 -176.4629 -55.963 -170.4835 71.0123 -51.0959 65.9018 -52.6024 -174.7106 -48.5746 -167.0788 70.813 -12.3983 114.2599 -133.6801 -57.4603 -177.26 62.5928 63.0187 -56.7811 -176.9282 -178.0599 62.1403 -58.0068 176.5463 57.0375 -62.651 58.4028 -61.1061 179.2055 -60.375 -179.8838 60.4277 66.9001 -53.7021 -173.4329 -174.5983 64.7995 -54.9313 -56.3649 -176.9671 63.3021 -136.7597 -130.5721 111.266 -11.7234 125.1209 -31.231 43.73 158.6619 134.5489 -103.7196 24.4059 -155.1856 -67.4844 54.3599 172.0504 173.5965 -64.5592 53.1313 54.9316 176.1066 -66.5206 172.9054 -65.9196 51.4533 169.0171 -69.3987 47.8924 45.0792 166.6635 -76.0454 -71.0917 50.4926 167.7836 -115.9756 6.1202 124.6763 64.3425 -174.2208 -57.1153 -56.2335 65.2032 -177.6913 -171.3545 -49.9178 67.1877 -62.5191 173.7239 176.3474 52.5904 57.5673 -66.1897 104.1714 -15.6295 -136.6498 -172.1349 67.4146 -50.9752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00444 0.00041 0.00066 0.00079 0.00134 0.00158 0.00194 0.00214 0.00264 0.00293 0.00329 0.00386 0.00395 0.00421 0.00464 0.00511 0.00556 0.00621 0.00753 0.00906 0.00935 0.01081 0.01168 0.01408 0.01516 0.01741 0.01970 0.02100 0.02305 0.02648 0.02671 0.02942 0.03103 0.03256 0.03559 0.03705 0.04060 0.04143 0.04252 0.04334 0.04422 0.04592 0.04595 0.04604 0.04649 0.04666 0.04704 0.04839 0.04881 0.05107 0.05261 0.05403 0.05545 0.05743 0.05913 0.06182 0.06285 0.06395 0.06727 0.07337 0.07734 0.08025 0.08203 0.08352 0.08772 0.09131 0.09332 0.09879 0.10007 0.10569 0.10587 0.10687 0.11486 0.11535 0.12538 0.12593 0.13281 0.13447 0.13684 0.14382 0.14788 0.15200 0.15849 0.16478 0.16747 0.16921 0.17108 0.17343 0.17510 0.18682 0.18815 0.20747 0.22069 0.22567 0.23150 0.24223 0.25124 0.25961 0.26712 0.27740 0.28415 0.29054 0.29349 0.29959 0.30064 0.30900 0.30970 0.31470 0.32061 0.32387 0.32480 0.32678 0.33095 0.33321 0.33958 0.34311 0.34392 0.34506 0.34720 0.35175 0.35343 0.35378 0.35403 0.35442 0.35475 0.35511 0.35734 0.36044 0.36404 0.36653 0.37031 0.37316 0.37854 0.39091 0.40643 0.41684 0.45141 0.46953 0.51555 0.51999 0.55506 0.56781 0.87506 1.04831 R12 A94 R11 A93 A92 1 -0.86380 -0.31190 0.19222 0.16629 0.14552 A16 D19 D20 D29 D21 Angle between quadratic step and forces= 79.96 degrees. 1 2 0.00022682 0.00000009 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.54653 2.49472 2.04082 2.58172 1.98844 2.58497 2.03687 2.59313 2.03922 2.58511 3.12368 4.11844 2.86956 2.09855 2.09302 2.87694 2.06015 2.06059 2.81788 2.82359 2.81264 4.26240 2.05367 2.05308 2.05237 2.05483 2.05425 2.04835 2.05131 2.05334 2.05325 4.57604 4.99374 1.92528 4.11940 2.74196 2.74701 2.85065 2.08465 2.06696 2.84226 2.06869 2.08253 2.68797 2.07069 2.07695 2.68878 2.07241 2.07257 1.82003 1.82025 2.21492 2.21537 1.96214 2.12754 2.19349 1.86500 2.20605 2.21136 1.84700 2.12666 2.30953 1.92545 2.23581 2.12192 1.82518 1.84348 2.01823 1.53645 2.01414 1.96993 1.96035 1.79672 1.89180 1.81357 2.02981 1.94541 1.91897 1.83044 1.83596 1.89563 1.87884 1.94345 1.93797 1.88931 1.90457 1.90853 2.22683 1.89485 1.89778 1.90165 1.92183 1.92363 1.92355 1.88683 1.89234 1.89802 1.92405 1.94014 1.92132 1.90698 1.90192 1.89042 1.92541 1.91764 1.92099 1.96801 1.03713 2.76820 1.86340 1.89162 1.96809 1.91342 1.96734 1.90318 1.90564 1.91961 1.85370 1.95594 1.89460 1.96542 1.91268 1.87754 1.85465 1.89772 1.92143 1.90606 1.93428 1.93543 1.86881 2.24336 1.91708 1.90306 1.91639 1.93163 1.92506 1.86999 1.69097 2.08096 1.88249 2.11637 1.87965 1.88604 1.22583 1.69900 1.76625 2.81778 3.00514 3.11187 2.72885 3.13446 0.00489 3.10626 -3.13084 -0.02946 -0.00436 3.13109 -0.00320 3.13957 -3.10441 0.03836 -1.19459 1.89898 0.00064 -3.13525 3.14089 0.00500 0.00220 3.13852 -2.59951 -0.54009 1.50329 2.01808 -2.20568 -0.16230 2.47682 -1.78007 -2.91855 0.23307 1.50754 -1.62404 -1.10891 0.98784 3.09097 3.02043 -1.16600 0.93712 1.10658 -3.07986 -0.97674 -2.97550 1.23940 -0.89179 1.15020 -0.91808 -3.04928 -0.84779 -2.91607 1.23592 -0.21639 1.99421 -2.33316 -1.00287 -3.09377 1.09245 1.09988 -0.99102 -3.08798 -3.10773 1.08455 -1.01241 3.08131 0.99549 -1.09347 1.01932 -1.06650 3.12773 -1.05374 -3.13957 1.05466 1.16763 -0.93728 -3.02697 -3.04731 1.13096 -0.95873 -0.98375 -3.08866 1.10483 -2.38691 -2.27891 1.94196 -0.20461 2.18377 -0.54508 0.76323 2.76917 2.34832 -1.81025 0.42596 -2.70850 -1.17783 0.94876 3.00285 3.02983 -1.12677 0.92732 0.95874 3.07364 -1.16100 3.01777 -1.15051 0.89803 2.94990 -1.21124 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-0.00013 -0.00012 -0.00011 -0.00012 -0.00011 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 0.00005 0.00010 0.00010 0.00010 0.00009 0.00010 0.00009 0.00010 0.00010 0.00010 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00024 0.00010 0.00011 0.00010 0.00066 0.00059 -0.00025 -0.00016 0.00032 0.00028 -0.00038 -0.00023 -0.00002 -0.00004 -0.00003 0.00002 -0.00000 0.00001 -0.00019 -0.00017 -0.00017 -0.00026 -0.00024 -0.00024 0.00016 0.00016 0.00016 0.00020 0.00021 0.00021 0.00018 0.00018 0.00018 -0.00064 -0.00067 -0.00065 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00014 0.00010 0.00014 0.00010 0.00013 0.00010 -0.00007 -0.00007 -0.00007 0.00004 0.00003 0.00003 2.54653 2.49472 2.04082 2.58171 1.98846 2.58497 2.03687 2.59313 2.03922 2.58509 3.12364 4.11860 2.86956 2.09855 2.09302 2.87694 2.06016 2.06059 2.81788 2.82360 2.81264 4.26239 2.05367 2.05308 2.05237 2.05483 2.05425 2.04835 2.05131 2.05334 2.05325 4.57573 4.99302 1.92527 4.11923 2.74197 2.74702 2.85065 2.08465 2.06696 2.84226 2.06869 2.08252 2.68797 2.07069 2.07696 2.68878 2.07241 2.07256 1.82003 1.82025 2.21491 2.21536 1.96214 2.12754 2.19349 1.86500 2.20605 2.21136 1.84700 2.12664 2.30954 1.92544 2.23581 2.12192 1.82518 1.84357 2.01826 1.53643 2.01413 1.96993 1.96036 1.79671 1.89181 1.81357 2.02981 1.94540 1.91899 1.83043 1.83596 1.89563 1.87884 1.94345 1.93797 1.88932 1.90456 1.90852 2.22696 1.89485 1.89779 1.90165 1.92183 1.92363 1.92354 1.88682 1.89235 1.89801 1.92404 1.94015 1.92133 1.90698 1.90192 1.89042 1.92541 1.91764 1.92099 1.96778 1.03730 2.76871 1.86334 1.89162 1.96809 1.91341 1.96731 1.90320 1.90565 1.91962 1.85372 1.95595 1.89460 1.96541 1.91269 1.87753 1.85466 1.89772 1.92142 1.90605 1.93428 1.93543 1.86882 2.24337 1.91709 1.90306 1.91637 1.93164 1.92505 1.86998 1.69112 2.08093 1.88249 2.11627 1.87964 1.88577 1.22607 1.69895 1.76623 2.81785 3.00508 3.11184 2.72893 3.13432 0.00489 3.10628 -3.13083 -0.02944 -0.00437 3.13108 -0.00319 3.13957 -3.10443 0.03834 -1.19427 1.89933 0.00064 -3.13525 3.14088 0.00500 0.00220 3.13852 -2.59936 -0.53994 1.50344 2.01821 -2.20556 -0.16218 2.47675 -1.78011 -2.91880 0.23281 1.50719 -1.62438 -1.10903 0.98771 3.09084 3.02032 -1.16613 0.93700 1.10647 -3.07998 -0.97685 -2.97552 1.23937 -0.89182 1.15020 -0.91809 -3.04928 -0.84779 -2.91608 1.23591 -0.21638 1.99421 -2.33316 -1.00282 -3.09372 1.09251 1.09994 -0.99096 -3.08792 -3.10768 1.08461 -1.01236 3.08141 0.99559 -1.09337 1.01941 -1.06641 3.12782 -1.05364 -3.13946 1.05476 1.16768 -0.93723 -3.02692 -3.04726 1.13101 -0.95868 -0.98370 -3.08861 1.10488 -2.38667 -2.27881 1.94206 -0.20451 2.18443 -0.54450 0.76298 2.76901 2.34864 -1.80997 0.42559 -2.70873 -1.17784 0.94872 3.00282 3.02985 -1.12677 0.92733 0.95855 3.07347 -1.16117 3.01751 -1.15076 0.89779 2.95006 -1.21107 0.83604 0.78698 2.90903 -1.32704 -1.24061 0.88144 2.92856 -2.02479 0.10615 2.17536 1.12297 -3.04072 -0.99686 -0.98148 1.13801 -3.10131 -2.99073 -0.87124 1.17262 -1.09102 3.03216 3.07798 0.91798 1.00487 -1.15513 1.81807 -0.27285 -2.38506 -3.00428 1.17663 -0.88966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001151 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.831689e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 3 4 4 9 9 9 10 10 10 11 11 11 14 14 14 15 17 17 17 18 18 18 19 19 19 24 24 29 29 30 30 31 31 31 32 32 32 33 33 33 36 36 36 39 42 48 48 2 6 8 3 47 4 5 6 7 10 47 48 11 12 13 14 15 16 17 18 19 41 20 21 22 23 24 25 26 27 28 34 39 30 47 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 49 50 1.3476 1.3201 1.08 1.3662 1.0522 1.3679 1.0779 1.3722 1.0791 1.368 1.653 2.1794 1.5185 1.1105 1.1076 1.5224 1.0902 1.0904 1.4912 1.4942 1.4884 2.2556 1.0868 1.0864 1.0861 1.0874 1.0871 1.0839 1.0855 1.0866 1.0865 2.4215 2.6426 1.0188 2.1799 1.451 1.4537 1.5085 1.1032 1.0938 1.5041 1.0947 1.102 1.4224 1.0958 1.0991 1.4228 1.0967 1.0968 0.9631 0.9632 1.1721 1.1723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 6 1 1 3 2 2 4 3 3 6 1 10 10 47 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 11 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 18 34 30 29 29 31 30 30 30 33 33 34 30 30 30 36 36 37 31 31 31 39 39 40 24 32 32 32 42 42 43 24 24 33 15 36 2 9 9 9 49 1 1 1 2 2 2 3 3 3 4 4 4 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 24 24 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 36 36 36 36 36 36 39 39 39 41 42 47 47 48 48 48 6 8 8 3 47 47 4 5 5 6 7 7 4 47 48 48 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 41 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 34 39 47 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 31 42 43 44 43 44 44 33 45 45 33 46 29 29 49 50 50 112.4223 121.8993 125.6775 106.8566 126.3972 126.7018 105.8253 121.8485 132.3261 110.3199 128.1023 121.5769 104.5752 105.6236 115.6362 88.0323 115.4014 112.8686 112.3197 102.9443 108.3924 103.9101 116.2998 111.4639 109.9489 104.8763 105.1928 108.6118 107.6496 111.3514 111.0373 108.2496 109.1237 109.3504 127.5881 108.5669 108.735 108.9563 110.1129 110.2157 110.211 108.1072 108.4232 108.7483 110.2398 111.1619 110.0835 109.2616 108.9717 108.3131 110.3178 109.8729 110.0648 112.7584 59.4232 158.606 106.765 108.3818 112.7635 109.6309 112.7203 109.044 109.1853 109.9858 106.2094 112.0673 108.5526 112.6103 109.5886 107.5751 106.2636 108.7311 110.0896 109.2095 110.8259 110.8922 107.075 128.5353 109.8404 109.0372 109.8008 110.6744 110.2977 107.1426 96.8852 119.2302 107.8587 121.2591 107.696 108.0622 70.2346 97.3454 101.1987 161.4471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A95 A96 A97 18 2 18 24 47 24 39 9 39 34 29 34 -1 -1 -2 172.1817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2968 156.3519 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 6 6 8 8 2 8 1 1 47 47 1 3 2 2 5 5 3 7 47 47 47 48 48 48 10 48 10 10 47 47 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 10 14 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 11 14 23 25 18 39 34 34 47 47 30 30 29 29 29 32 32 32 29 29 29 31 31 31 30 30 30 34 34 34 35 35 35 30 33 35 30 30 30 37 37 37 38 38 38 31 31 40 40 41 41 31 39 40 32 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 18 18 18 24 24 24 24 29 29 29 29 30 30 30 30 30 30 30 30 30 30 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 36 36 2 2 2 2 6 6 3 3 3 3 47 47 4 4 4 4 6 6 10 10 10 10 10 10 47 47 48 48 48 48 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 41 24 24 24 34 34 39 39 30 30 47 47 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 41 41 41 42 42 3 47 3 47 4 4 4 5 4 5 29 29 6 7 6 7 1 1 11 12 13 11 12 13 29 29 49 50 49 50 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 41 41 41 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 33 34 34 34 31 31 33 45 31 32 2 9 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 24 24 24 42 43 44 42 43 44 42 43 44 24 45 24 45 24 45 15 15 15 46 46 0.28 177.9754 -179.3836 -1.6882 -0.2499 179.3985 -0.1831 179.884 -177.8695 2.1976 -68.445 108.8038 0.0369 -179.6364 179.9598 0.2865 0.1258 179.8241 -148.9411 -30.9447 86.1323 115.6273 -126.3763 -9.2993 141.9112 -101.9906 -167.2203 13.3538 86.3754 -93.0504 -63.5357 56.5993 177.0993 173.058 -66.807 53.693 63.4021 -176.4629 -55.963 -170.4835 71.0123 -51.0959 65.9018 -52.6024 -174.7106 -48.5746 -167.0788 70.813 -12.3983 114.2599 -133.6801 -57.4603 -177.26 62.5928 63.0187 -56.7811 -176.9282 -178.0599 62.1403 -58.0068 176.5463 57.0375 -62.651 58.4028 -61.1061 179.2055 -60.375 -179.8838 60.4277 66.9001 -53.7021 -173.4329 -174.5983 64.7995 -54.9313 -56.3649 -176.9671 63.3021 -136.7597 -130.5721 111.266 -11.7234 125.1209 -31.231 43.73 158.6619 134.5489 -103.7196 24.4059 -155.1856 -67.4844 54.3599 172.0504 173.5965 -64.5592 53.1313 54.9316 176.1066 -66.5206 172.9054 -65.9196 51.4533 169.0171 -69.3987 47.8924 45.0792 166.6635 -76.0454 -71.0917 50.4926 167.7836 -115.9756 6.1202 124.6763 64.3425 -174.2208 -57.1153 -56.2335 65.2032 -177.6913 -171.3545 -49.9178 67.1877 -62.5191 173.7239 176.3474 52.5904 57.5673 -66.1897 104.1714 -15.6295 -136.6498 -172.1349 67.4146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 960 A 850 A 850 1346 960 87 87 2068.2772575978 50 50 50 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 1.347564 0.000000 2.179471 1.366185 0.000000 2.130151 2.181034 1.367909 0.000000 3.205003 2.140635 1.077863 2.240215 0.000000 1.320148 2.217168 2.248967 1.372225 3.308755 0.000000 3.158712 3.235975 2.203949 1.079110 2.760069 2.144361 0.000000 1.079955 2.126095 3.209989 3.183055 4.186353 2.138245 4.174367 0.000000 3.660058 2.704921 3.695555 4.840138 3.781505 4.841105 5.845650 3.726564 0.000000 4.136317 3.351740 4.380656 5.445508 4.508550 5.339473 6.453233 4.055543 1.367979 0.000000 5.348309 4.729691 5.846005 6.868834 5.989861 6.620528 7.902446 5.032037 2.441180 1.518505 0.000000 3.597654 3.115314 4.243577 5.096282 4.592685 4.790902 6.115928 3.387470 2.070102 1.110504 2.072331 0.000000 4.668232 3.732627 4.496245 5.635111 4.426053 5.736749 6.556766 4.769572 2.061290 1.107577 2.143343 1.746801 0.000000 6.530209 5.728692 6.710619 7.870018 6.653635 7.783644 8.870527 6.312302 3.100659 2.583049 1.522409 3.453842 2.854329 0.000000 5.284866 4.869035 6.109462 7.021860 6.390678 6.599388 8.089108 4.788116 2.728953 2.169300 1.090183 2.455225 3.066157 2.087686 0.000000 5.880411 5.355344 6.448806 7.407041 6.615603 7.113738 8.421243 5.520052 3.353330 2.150519 1.090419 2.341970 2.442717 2.092091 1.770962 0.000000 7.714308 7.047055 8.104919 9.207122 8.107140 9.001329 10.230231 7.351775 4.483854 3.833562 2.432669 4.489215 4.117124 1.491158 2.643681 2.501336 0.000000 6.538467 5.698490 6.639699 7.818260 6.547415 7.774486 8.805869 6.359590 3.023128 3.171810 2.491330 4.130191 3.639466 1.494181 2.602092 3.381041 2.419007 0.000000 7.018977 6.031227 6.781875 8.034502 6.519626 8.170792 8.951626 6.997729 3.549408 2.976222 2.481906 3.926880 2.665573 1.488387 3.378547 2.750174 2.427560 2.433443 0.000000 7.628481 7.116402 8.279286 9.292207 8.403137 8.942752 10.346464 7.134973 4.652931 4.096221 2.615831 4.605329 4.623508 2.106320 2.361779 2.759880 1.086757 2.657434 3.367387 0.000000 8.567260 7.813896 8.801747 9.965703 8.707396 9.843261 10.968749 8.258330 5.158101 4.664737 3.382742 5.435375 4.852782 2.108223 3.606788 3.528511 1.086442 2.607589 2.664987 1.781407 0.000000 7.992837 7.363140 8.406498 9.476171 8.421849 9.255578 10.486267 7.622847 4.952507 4.036908 2.665225 4.538374 4.151085 2.110750 3.053483 2.266952 1.086065 3.365179 2.634052 1.782215 1.781905 0.000000 7.565181 6.665752 7.518955 8.742190 7.323341 8.775947 9.697930 7.424528 4.000193 4.150368 3.420414 5.147900 4.454670 2.103538 3.583821 4.170046 2.612622 1.087371 2.648088 2.985177 2.328144 3.594409 0.000000 6.463461 5.809563 6.876189 7.944169 6.933399 7.733260 8.966377 6.133879 3.290764 3.505234 2.684139 4.278665 4.221509 2.107350 2.329502 3.587523 2.639953 1.087060 3.371275 2.412013 2.944954 3.643211 1.783795 0.000000 5.870347 4.915120 5.743745 6.963156 5.582378 7.040945 7.913887 5.839891 2.320616 2.849285 2.733450 3.874152 3.275167 2.109175 2.958434 3.736950 3.361530 1.083940 2.656799 3.643845 3.601256 4.189906 1.791171 1.779287 0.000000 6.438943 5.331581 5.938806 7.239525 5.575502 7.514185 8.109196 6.567584 2.996848 2.683973 2.766402 3.717160 2.217296 2.111770 3.686548 3.233907 3.370729 2.630608 1.085507 4.191839 3.625750 3.651509 2.953758 3.628486 2.389647 0.000000 7.234124 6.313652 7.059126 8.255382 6.835198 8.358884 9.158084 7.191558 4.058942 3.157803 2.655083 3.897183 2.643624 2.108909 3.656263 2.485121 2.690273 3.375917 1.086581 3.659972 3.077601 2.435885 3.650420 4.191980 3.633128 1.782719 0.000000 7.998221 6.972296 7.670631 8.958930 7.329831 9.145349 9.855289 7.986147 4.430611 4.015724 3.412040 4.993332 3.722633 2.100506 4.173773 3.669038 2.598745 2.673916 1.086535 3.607287 2.370035 2.896721 2.424785 3.653528 3.037158 1.777850 1.780817 0.000000 3.195197 2.698423 3.665157 4.460517 4.033155 4.248923 5.432431 3.179766 2.246600 3.442046 4.188357 3.701374 4.273923 4.796148 3.908681 5.162748 5.989248 4.153989 5.544705 5.828136 6.594173 6.654195 5.060673 3.939756 3.432563 5.027646 6.191882 6.267556 0.000000 3.764088 3.520942 4.419633 5.037795 4.836707 4.710862 5.953845 3.620901 3.195293 4.340769 4.889603 4.563406 5.231771 5.420797 4.430348 5.876116 6.486084 4.609227 6.299445 6.191039 7.042018 7.229335 5.445038 4.202699 3.988032 5.853322 7.000799 6.945978 1.018812 0.000000 4.858855 4.613478 5.655362 6.356720 6.017494 5.942910 7.319967 4.491031 3.487067 4.424905 4.503503 4.755386 5.408825 4.841532 3.839483 5.498356 5.662716 3.898828 5.948040 5.214291 6.152336 6.502090 4.666035 3.226332 3.577264 5.727680 6.702005 6.481459 1.999036 1.450985 0.000000 4.557605 4.162234 4.677969 5.290857 4.899033 5.243018 6.040733 4.676001 4.048382 5.350974 5.995552 5.710844 6.088975 6.297618 5.656526 7.032050 7.435223 5.286420 6.999294 7.232135 7.845000 8.248106 5.943401 5.012050 4.520793 6.421195 7.803200 7.525252 2.021175 1.453655 2.418825 0.000000 4.729108 4.711411 5.960472 6.574821 6.469211 5.926167 7.606967 4.078227 3.539305 4.049067 3.872689 4.133902 5.139952 4.518299 2.977973 4.699491 5.120034 3.967535 5.806114 4.503686 5.796816 5.822133 4.867472 3.147643 3.927997 5.780404 6.377132 6.451010 2.641738 2.419015 1.508500 3.735285 0.000000 5.441106 4.941803 5.919549 6.807263 6.100915 6.564587 7.768770 5.181243 3.268672 4.210323 4.155040 4.780660 5.096089 4.164590 3.624568 5.205449 5.005347 3.013663 5.209238 4.668666 5.356004 5.929189 3.666026 2.421535 2.704070 5.010364 6.065179 5.618754 2.354395 2.135124 1.103151 2.758906 2.141553 0.000000 5.651558 5.520703 6.493238 7.090265 6.870792 6.634935 7.999700 5.253855 4.569341 5.513269 5.508122 5.822496 6.497447 5.751009 4.771254 6.483654 6.440990 4.698036 6.894297 5.900202 6.845504 7.330829 5.327940 3.932465 4.451580 6.707723 7.686422 7.340677 2.904446 2.082651 1.093789 2.611750 2.144722 1.756977 0.000000 4.105973 3.689296 3.791600 4.258725 3.978316 4.461250 4.842486 4.535960 4.409095 5.718634 6.670271 5.980210 6.293482 7.094646 6.494972 7.649347 8.371934 6.243626 7.583268 8.284003 8.830007 9.089325 6.932391 6.143552 5.336795 6.844487 8.307197 8.182364 2.608577 2.453188 3.753876 1.504058 4.870549 4.101417 4.053509 0.000000 5.287874 5.087077 5.602780 6.054367 5.888693 5.890352 6.746560 5.298203 5.037229 6.294341 6.814002 6.604824 7.094885 7.095819 6.348953 7.846359 8.119544 6.007519 7.902426 7.807462 8.498635 8.976869 6.607630 5.591430 5.349370 7.391680 8.728369 8.381963 2.919266 2.079453 2.705496 1.094703 4.028840 3.190597 2.436907 2.136489 0.000000 5.287397 4.652927 5.102696 5.913503 5.107603 6.030658 6.650933 5.457877 4.024634 5.354856 5.910281 5.913384 5.998881 5.948477 5.668272 6.986575 7.094449 4.791044 6.546043 6.984030 7.368625 7.967314 5.293062 4.637137 3.987621 5.951894 7.440765 6.942489 2.453546 2.135266 2.660131 1.102026 4.098743 2.541752 2.876418 2.116043 1.757428 0.000000 6.044644 5.939448 7.200675 7.905627 7.621563 7.282062 8.952556 5.363628 4.283083 4.551683 3.884431 4.762244 5.596144 4.227633 2.873836 4.613525 4.438170 3.670656 5.661334 3.630757 5.015038 5.206051 4.400806 2.642571 4.004262 5.877290 6.241249 6.148750 3.848401 3.648677 2.382630 4.798607 1.422413 2.517278 2.728605 6.073571 5.009080 4.930249 0.000000 4.700353 4.981181 6.224960 6.622049 6.873959 5.792082 7.620785 3.911893 4.344690 4.818389 4.731153 4.690289 5.920072 5.527516 3.803504 5.450563 6.063620 5.057368 6.816756 5.374253 6.786187 6.692708 5.957544 4.222130 4.999338 6.780033 7.318833 7.503699 3.153806 2.750472 2.147512 4.050300 1.095761 3.046627 2.423130 5.086362 4.151386 4.637439 2.081400 0.000000 4.007183 3.928396 5.241716 5.908385 5.762214 5.281742 6.972923 3.368422 2.722309 3.064038 3.045639 3.046354 4.168501 3.960109 2.255563 3.838304 4.709290 3.703964 5.158905 4.233046 5.511723 5.279647 4.727452 3.096688 3.593456 5.094365 5.619003 5.935032 2.365883 2.569242 2.138821 3.982656 1.099077 2.574078 3.042136 4.876044 4.514363 4.344848 2.084763 1.765190 0.000000 3.732878 3.787814 3.883688 3.884640 4.373415 3.818044 4.383770 4.107994 5.131286 6.314126 7.300688 6.334235 6.957695 7.952616 7.026380 8.202995 9.179026 7.226621 8.540756 8.992710 9.747515 9.833666 8.015233 7.009123 6.391647 7.845493 9.169483 9.236574 3.192119 2.908843 4.277941 2.395691 5.136604 4.915171 4.474954 1.422843 2.619503 3.325117 6.465821 5.054726 5.148784 0.000000 5.102339 4.609576 4.487179 4.940583 4.482243 5.322556 5.355049 5.602349 5.240687 6.582944 7.524968 6.934889 7.073472 7.799328 7.395931 8.529246 9.089617 6.844491 8.189950 9.048713 9.451787 9.849630 7.410954 6.805957 5.902388 7.400977 8.971258 8.694602 3.584784 3.386235 4.536635 2.130946 5.789624 4.747322 4.696407 1.096672 2.491799 2.364719 6.904355 6.038604 5.865988 2.080622 0.000000 3.589529 2.893023 2.865937 3.569094 2.927792 3.984735 4.205152 4.188216 3.725883 5.008435 6.114027 5.294263 5.453241 6.567411 6.100523 7.051025 7.931987 5.865242 6.898505 7.962506 8.416609 8.572282 6.584990 5.926336 4.886559 6.082963 7.563070 7.545964 2.406159 2.689765 4.008597 2.140714 4.978574 4.215691 4.558340 1.096755 3.047056 2.490927 6.180108 5.321380 4.751078 2.076060 1.764823 0.000000 6.260269 6.285315 7.604687 8.237656 8.097157 7.502705 9.297395 5.464569 4.734139 4.761301 3.962645 4.802617 5.805499 4.477817 2.879577 4.493161 4.482859 4.213117 5.947107 3.564973 5.162450 5.101493 4.961409 3.224351 4.650726 6.268369 6.383404 6.482797 4.485662 4.349916 3.214727 5.601058 1.947077 3.443186 3.554244 6.801266 5.809045 5.815431 0.963119 2.278039 2.363387 7.070737 7.689960 6.869175 0.000000 3.717965 3.780568 3.558336 3.357416 4.030129 3.495351 3.665094 4.291590 5.514894 6.653370 7.775659 6.623552 7.185782 8.472247 7.599393 8.632094 9.760546 7.833084 8.938905 9.643111 10.347990 10.358660 8.628819 7.708036 6.942086 8.172488 9.514385 9.665373 3.822584 3.724191 5.140852 3.220468 5.935642 5.728252 5.410811 1.945634 3.528136 4.036652 7.291883 5.858179 5.826093 0.963234 2.365058 2.259447 7.865780 0.000000 2.146137 1.052238 2.166096 3.204782 2.565047 3.224982 4.234532 2.543710 1.652982 2.412820 3.772372 2.413682 2.890280 4.694071 3.958119 4.485020 6.034333 4.656406 5.031677 6.136046 6.775376 6.394060 5.626449 4.812226 3.890596 4.364614 5.378162 5.960613 2.179891 3.150497 4.016564 3.918414 4.101583 4.178200 5.018386 3.774478 4.911021 4.232157 5.204523 4.573388 3.264775 4.170887 4.695016 2.973130 5.590130 4.350995 0.000000 4.731609 3.423480 3.639074 4.997582 3.098292 5.559574 5.763805 5.220057 2.179386 3.033296 4.104716 3.848825 2.897973 4.142830 4.661384 4.918090 5.628520 3.840498 3.870865 6.086686 5.994887 6.112030 4.415674 4.500747 2.831294 2.870104 4.502194 4.480716 3.393591 4.272635 4.814077 4.423916 5.377152 4.348164 5.754729 4.375219 5.501525 4.043913 6.078709 6.207777 4.759269 5.435178 4.828752 3.465913 6.683626 5.609519 2.689737 0.000000 4.864010 3.641218 3.817794 5.092045 3.327773 5.641614 5.825485 5.346258 2.603205 3.768497 4.712495 4.554626 3.888076 4.668704 5.054269 5.653437 6.109310 3.993753 4.620603 6.440065 6.401458 6.746643 4.506139 4.497567 2.910119 3.703234 5.395990 5.105938 2.978059 3.674906 4.283522 3.513071 5.145785 3.812567 5.093480 3.501583 4.558464 3.005672 5.901859 5.947451 4.739422 4.724218 3.828798 2.725985 6.626049 4.976504 3.000303 1.172087 0.000000 5.114127 3.801125 3.914722 5.267146 3.288021 5.893338 5.980971 5.631653 2.667672 3.012841 4.124822 3.781954 2.454949 4.183252 4.899422 4.724495 5.633689 4.260397 3.566126 6.242361 6.019021 5.927929 4.790277 5.052869 3.409588 2.508838 3.973541 4.226978 4.334230 5.279940 5.780561 5.550099 6.141130 5.313466 6.774379 5.422364 6.635336 5.212711 6.771353 6.971859 5.387198 6.381003 5.888023 4.441348 7.270687 6.460372 3.126945 1.172324 2.313751 0.000000 C13H28N4O5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;31;32;33;36;48;2;6;14;30;9;39;42;49;50;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29;34;35;37;38;40;41;43;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6096,-.6378,-1.9966;1.9849,-1.2118,-.9496;2.8897,-2.0467,-.3575;4.0372,-1.9358,-1.0939;2.6398,-2.6308,.5132;3.8572,-1.0496,-2.126;4.9768,-2.4447,-.9435;2.1138,.0797,-2.6335;-.5326,-.6726,-.1201;-1.3655,-1.2565,-1.0348;-2.687,-.5436,-1.2608;-.9268,-1.2964,-2.0542;-1.5771,-2.3168,-.7943;-3.6261,-.4684,-.0648;-2.5346,.4929,-1.5626;-3.256,-1.0527,-2.0393;-4.9368,.0505,-.551;-3.1079,.4707,.9755;-3.8283,-1.8127,.5411;-4.7734,1.0161,-1.0221;-5.6063,.1574,.2979;-5.35,-.6521,-1.2687;-3.8445,.5312,1.7731;-2.9678,1.4468,.5181;-2.1612,.0934,1.3449;-2.8954,-2.1513,.9808;-4.1535,-2.5034,-.2322;-4.5905,-1.7291,1.3108;.9317,1.0065,.1691;1.1956,1.9807,.3083;-.03,2.7564,.2663;1.8875,2.0906,1.5819;-.6056,2.7195,-1.1275;-.788,2.3943,.9813;.1911,3.7887,.5523;3.0593,1.152,1.6713;2.2336,3.1222,1.7024;1.2291,1.8837,2.4411;-1.9206,3.2608,-1.0931;.0321,3.2885,-1.8133;-.6187,1.6806,-1.486;4.0386,1.5085,.7026;3.48,1.2002,2.6829;2.7225,.1208,1.51;-2.238,3.3235,-2.0003;4.7126,.8203,.7005;1.0012,-1.0211,-.6284;-.1258,-1.8476,1.6698;.3634,-.9913,2.3032;-.5292,-2.9002,1.3477; 0.3325040 0.1800617 0.1524757 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= 947 947 947 947 947 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1107.64216055978 -1107.64216056 1 1.103150229558e+03 -6.726924522447e+03 2.447851783955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15188 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= 760000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 1.89D+02 4.44D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 5.36D+01 1.97D+00. 150 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 9.05D-01 6.93D-02. 150 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 1.11D-02 5.79D-03. 150 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 4.52D-05 5.68D-04. 149 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 1.95D-07 4.66D-05. 58 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 4.33D-10 9.64D-07. 4 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 7.92D-13 5.80D-08. 3 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 3.08D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 964 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.085 -8.837 275.160 2.296 -11.592 284.593 333.787 -3.242 321.259 -1.888 -13.951 328.686 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT76314.700S 2025-06-20T20:28:14.000 -19.00072 -18.99874 -18.96483 -18.95795 -18.88681 -14.29785 -14.19761 -14.14883 -14.14659 -10.19664 -10.08947 -10.08788 -10.08661 -10.08314 -10.08215 -10.08193 -10.08184 -10.07501 -10.05914 -10.05863 -10.05820 -10.04750 -1.08772 -1.04243 -0.99268 -0.98704 -0.97674 -0.96259 -0.91032 -0.86461 -0.81994 -0.71610 -0.71514 -0.70395 -0.69887 -0.69058 -0.65905 -0.61040 -0.55943 -0.55793 -0.55285 -0.54868 -0.53881 -0.50696 -0.50244 -0.48397 -0.48020 -0.47744 -0.47646 -0.46446 -0.44984 -0.44754 -0.44247 -0.43973 -0.42049 -0.41067 -0.40306 -0.39895 -0.39208 -0.38994 -0.38276 -0.38047 -0.37552 -0.36843 -0.36534 -0.36209 -0.35851 -0.35755 -0.35667 -0.35307 -0.34871 -0.34104 -0.33211 -0.32150 -0.31368 -0.30713 -0.30033 -0.29627 -0.28974 -0.25160 -0.24211 -0.23868 -0.23456 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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 48 49 50 C N C C H N H H O C C H H N H H C C C H H H H H H H H H H N C C C H H C H H O H H O H H H H H C O O 0.322824 -0.382106 -0.032599 0.035762 0.133922 -0.713700 0.106307 0.141804 -0.777391 0.049770 -0.039580 0.034254 0.060269 0.176045 0.112899 0.106056 -0.129352 -0.232902 -0.183925 0.118756 0.118390 0.121728 0.127671 0.121249 0.129404 0.131347 0.130140 0.124177 0.089712 -0.427723 0.066198 0.116464 0.164377 0.049408 0.051887 0.140132 0.045110 0.035978 -0.628678 0.049569 0.015088 -0.629318 0.045855 0.038573 0.371068 0.367649 0.270196 0.837755 -0.497623 -0.482896 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 9 10 11 14 17 18 19 30 31 32 33 36 39 42 48 49 50 C N C C N O C C N C C C N C C C C O O C O O 0.464628 -0.111910 0.101322 0.142068 -0.713700 -0.777391 0.144292 0.179375 0.176045 0.229523 0.145422 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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 -104.0597 21.9981 25.0680 36.7103 37.5740 48.1499 54.5158 59.2949 63.1899 74.3497 81.8280 86.6082 93.0897 99.1824 110.9379 117.0287 127.9695 136.1824 143.5118 158.8205 181.4976 195.1242 221.2289 242.0871 259.5807 283.0333 293.1546 294.5634 314.8126 335.6901 358.1144 377.9212 380.3879 425.4804 437.5944 448.8054 458.4206 529.3994 554.0663 577.5908 602.1571 640.3729 680.6160 683.6746 716.1809 753.5940 808.7174 827.4519 842.0167 855.2250 865.1964 897.1951 897.4343 913.3329 917.7840 927.4047 956.3591 966.9968 998.3631 1035.4051 1047.7885 1062.7549 1074.9762 1075.6043 1080.2278 1082.0483 1092.8985 1098.7288 1114.9240 1120.6478 1152.6948 1156.7670 1162.9338 1180.5925 1184.6673 1205.4193 1218.0015 1230.9675 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