Gaussian 16 GINC-C0275 OSASU81 Checkingoptimization ES64L-G16RevC.02 23-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 56 56 96 96 936 (5D, 7F) def2TZVP 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] RM06L def2TZVP FOpt #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 320.1729999999999 0 1 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;38;39;40;53;2;6;15;35;10;30;46;51;54;55;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;50;52;56/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9687,-1.8611,.3666;2.8109,-1.6255,-.2832;3.2138,-1.4319,-1.5802;4.581,-1.5587,-1.6392;2.5005,-1.221,-2.3658;5.0681,-1.8351,-.3894;5.2356,-1.4708,-2.4955;3.9946,-2.0579,1.4314;1.7711,-.1956,.238;1.3585,.6701,.4746;1.1605,1.4017,-.7137;.6783,2.7845,-.3657;2.0979,1.515,-1.2694;.461,.8931,-1.3924;-.8242,2.9219,-.1777;1.1364,3.1029,.5709;.9364,3.5044,-1.139;-1.0907,4.2314,.4845;-1.3809,1.8255,.6695;-1.5047,2.9092,-1.5058;-.6459,4.219,1.4752;-2.1654,4.3721,.557;-.6494,5.0222,-.1154;-2.4418,2.0168,.8072;-.8674,1.8247,1.6263;-1.2414,.8746,.1625;-1.2761,1.9801,-2.0175;-1.1537,3.76,-2.0827;-2.5768,2.9813,-1.3421;.398,-3.0591,.0654;-.5138,-2.0068,.3012;-1.9134,-2.5745,.3459;-.456,-1.2511,-.4963;-.2732,-1.4913,1.2395;-2.9195,-1.531,.5391;-1.9794,-3.3521,1.1234;-2.1189,-3.066,-.6082;-4.2437,-2.0162,.1487;-2.9173,-1.0221,1.9028;-5.3285,-.9755,.2424;-4.1693,-2.3702,-.8827;-4.5534,-2.8777,.7616;-3.285,-1.7665,2.6248;-1.9105,-.7383,2.2;-3.5445,-.1354,1.9828;-4.9584,.1698,-.5181;-6.2549,-1.4163,-.1409;-5.5176,-.6966,1.2847;-5.6846,.8006,-.4707;-2.5689,-.5731,-1.0955;-2.5002,-.3034,-2.0377;-3.3684,.0896,-2.1904;.1005,-4.4547,-.0273;.0851,-5.1651,1.0113;-.146,-4.9725,-1.1474;1.8835,-1.5984,.0898; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1845154/Gau-3664780.inp" -scrdir="/tmp/slurmtmp.1845154/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=4/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 1 16 1 12 16 16 1 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 0 1 0 0 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 31 31 31 32 32 32 35 35 35 38 38 38 39 39 39 40 40 40 46 50 51 53 53 2 6 8 3 56 4 5 6 7 10 56 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 53 56 32 33 34 35 36 37 38 39 50 40 41 42 43 44 45 46 47 48 49 51 52 54 55 1.3485 1.3345 1.0831 1.3719 1.0 1.3744 1.0818 1.3695 1.0814 0.9878 1.415 1.4095 1.5052 1.0956 1.0994 1.5204 1.0901 1.0876 1.4913 1.4933 1.4924 1.086 1.0863 1.0863 1.0867 1.0859 1.0866 1.0851 1.0862 1.0869 1.4122 1.43 2.0835 1.511 1.1002 1.0973 1.4624 1.1016 1.0928 1.4634 1.4556 1.9267 1.5062 1.093 1.1017 1.1003 1.0875 1.089 1.4237 1.0952 1.0955 0.9631 0.9825 0.9651 1.2584 1.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 2 2 6 1 1 3 2 2 4 3 3 6 1 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 31 31 53 30 30 30 32 32 33 31 31 31 35 35 36 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 40 35 50 30 30 54 2 2 9 1 1 1 2 2 2 3 3 3 4 4 4 6 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 46 50 51 53 53 53 56 56 56 6 8 8 3 56 56 4 5 5 6 7 7 4 56 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 53 56 56 32 33 34 33 34 34 35 36 37 36 37 37 38 39 50 39 50 50 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 51 52 54 55 55 9 30 30 115.5246 121.7365 122.7389 103.1868 128.4066 128.4066 108.644 121.3573 129.9985 109.4691 128.9469 121.5839 103.1754 157.9822 108.1607 109.0821 111.1673 111.6955 107.2372 111.3477 106.2068 115.3504 109.4114 111.5687 106.4142 105.2264 108.5359 108.1118 111.8528 109.8632 109.0376 108.7304 109.1856 108.7755 108.6733 108.7467 110.231 110.2223 110.1478 107.8509 108.9098 109.2711 110.4944 109.7833 110.4764 109.324 108.5835 108.3713 110.6173 109.6095 110.2902 127.1372 86.3275 146.4446 108.8464 110.9104 110.563 109.1566 110.7512 106.5981 111.907 109.9764 108.5061 111.6669 107.8733 106.7014 110.5305 111.8519 96.7446 111.5454 95.9245 128.3725 113.9533 107.3117 111.4203 109.3596 107.6547 106.9115 112.2006 110.4056 110.6447 107.8574 108.0694 107.494 109.5964 108.0214 111.0685 110.901 110.38 106.8229 107.7298 164.3269 101.5709 120.0 120.0 120.0 98.0233 129.6302 129.7641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D136 D137 6 6 8 8 2 8 1 1 56 56 1 1 3 3 2 2 5 5 3 7 56 10 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 53 53 53 56 56 56 31 31 56 56 31 31 53 53 30 30 30 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 32 32 32 39 39 39 50 50 50 32 32 32 38 38 38 50 50 50 32 38 39 35 35 35 41 41 41 42 42 42 38 47 48 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 40 40 40 50 2 2 2 2 6 6 3 3 3 3 56 56 56 56 4 4 4 4 6 6 10 56 56 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 53 53 53 53 56 56 56 56 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 50 50 50 40 40 40 40 40 40 40 40 40 46 46 46 51 3 56 3 56 4 4 4 5 4 5 9 30 9 30 6 7 6 7 1 1 11 2 30 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 54 55 54 55 2 9 2 9 35 36 37 35 36 37 35 36 37 38 39 50 38 39 50 38 39 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 51 51 51 46 47 48 46 47 48 46 47 48 49 49 49 52 0.0669 -179.9331 -179.9062 0.0938 -0.0187 179.9541 -0.0868 179.7597 179.9132 -0.2403 97.7217 -99.4469 -82.2783 80.5531 0.0819 179.9446 -179.7469 0.1158 -0.0391 -179.9137 -114.6433 -178.8793 18.3237 -173.6289 -55.5821 62.8537 -86.0719 33.8278 153.9425 153.4383 -86.662 33.4527 37.6517 157.5514 -82.3339 165.9989 45.937 -75.486 44.4682 -75.5936 162.9833 -70.5968 169.3414 47.9183 -64.1069 175.8648 55.954 57.7061 -62.3222 177.767 176.6587 56.6305 -63.2804 176.881 56.9385 -63.8252 57.3627 -62.5798 176.6564 -61.3057 178.7518 57.9881 59.0595 -61.7091 178.4789 177.1924 56.4237 -63.3883 -63.9479 175.2835 55.4715 -4.1213 -124.2272 117.7428 178.5654 58.4595 -59.5706 -87.7654 92.2346 87.3799 -92.6201 -159.9757 -2.3251 23.9007 -178.4487 -177.9239 57.3537 -59.0137 -56.7385 178.5391 62.1717 60.3265 -64.3959 179.2367 161.5148 -73.5478 62.5821 -74.7071 50.2303 -173.6398 42.231 167.1683 -56.7017 -176.6818 -55.4557 61.2611 58.2069 179.4329 -63.8503 -77.1878 44.0382 160.755 -69.0875 51.2568 170.1318 55.2851 175.6294 -65.4955 172.2969 -67.3588 51.5162 69.9539 -41.5965 -165.1766 54.8481 175.7819 -67.3796 -65.2327 55.7011 172.5396 178.9569 -60.1093 56.7292 177.614 58.4389 -59.7484 85.6074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 1056 A 936 A 1480 1056 2361.4325407100 56 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 96 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00099 0.00115 0.00161 0.00254 0.00303 0.00430 0.00449 0.00510 0.00536 0.00614 0.00652 0.00706 0.00745 0.00841 0.00925 0.00975 0.01177 0.01208 0.01447 0.01862 0.01905 0.02098 0.02325 0.02367 0.02451 0.03058 0.03283 0.03571 0.03779 0.04118 0.04221 0.04632 0.04714 0.04849 0.04908 0.05103 0.05260 0.05395 0.05433 0.05478 0.05667 0.05724 0.05823 0.05954 0.05981 0.06037 0.06060 0.06076 0.06092 0.06161 0.06187 0.06219 0.06299 0.06506 0.07001 0.07921 0.08497 0.08922 0.09038 0.09120 0.09443 0.09853 0.11327 0.11561 0.11703 0.12492 0.12600 0.12947 0.13136 0.13852 0.14712 0.14881 0.15352 0.15489 0.15581 0.15849 0.15961 0.15985 0.15998 0.16014 0.16041 0.16055 0.16064 0.16106 0.16136 0.16212 0.16270 0.16427 0.16472 0.16710 0.16857 0.17481 0.17991 0.20196 0.21133 0.23183 0.23783 0.24077 0.25210 0.26498 0.26831 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A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 D136 D137 2.54813 2.49051 2.03767 2.58440 1.92052 2.58419 2.03500 2.59396 2.03890 1.83055 6.23681 2.67522 2.83500 2.07264 2.06765 2.87123 2.05905 2.05642 2.82200 2.82334 2.82010 2.05249 2.05216 2.05227 2.05372 2.05307 2.05089 2.05204 2.05305 2.05263 2.68811 2.67637 3.74187 2.86040 2.06730 2.06021 2.76538 2.08202 2.06678 2.76930 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-0.00047 -0.00005 -0.00006 0.00020 0.00019 0.00026 0.00038 -0.00004 0.00008 -0.00032 -0.00030 -0.00026 -0.00025 -0.00023 -0.00020 -0.00028 -0.00026 -0.00022 0.00010 0.00011 0.00019 0.00006 0.00008 0.00015 0.00004 0.00005 0.00013 0.00011 0.00006 0.00005 0.00009 0.00004 0.00003 -0.00011 -0.00016 -0.00017 -0.00015 -0.00013 -0.00014 -0.00016 -0.00014 -0.00015 -0.00002 0.00001 -0.00001 0.00022 0.00029 0.00017 0.00009 0.00010 0.00011 0.00012 0.00012 0.00014 0.00014 0.00014 0.00015 0.00006 0.00006 0.00005 -0.00028 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00027 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00054 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00051 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00001 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0.00021 -0.00011 -0.00057 -0.00024 -0.00023 -0.00025 0.00001 0.00005 0.00005 0.00001 0.00005 0.00005 0.00002 0.00007 0.00007 0.00019 0.00018 0.00017 0.00015 0.00014 0.00013 0.00015 0.00014 0.00013 0.00004 0.00003 0.00003 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00000 -0.00000 -0.00002 0.00002 0.00002 0.00004 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 0.00006 0.00004 0.00002 -0.00056 -0.00058 -0.00060 -0.00006 -0.00006 0.00042 0.00043 0.00056 0.00035 0.00008 -0.00014 -0.00024 -0.00024 -0.00020 -0.00018 -0.00018 -0.00015 -0.00022 -0.00022 -0.00019 0.00002 0.00005 0.00017 0.00000 0.00003 0.00015 -0.00001 0.00001 0.00014 0.00008 0.00007 0.00005 0.00006 0.00005 0.00003 -0.00021 -0.00023 -0.00025 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00012 0.00013 0.00013 0.00155 0.00164 0.00149 0.00015 0.00015 0.00016 0.00015 0.00015 0.00015 0.00018 0.00017 0.00018 -0.00005 -0.00005 -0.00004 -0.00151 2.54814 2.49051 2.03767 2.58439 1.92053 2.58419 2.03500 2.59397 2.03890 1.83056 6.23654 2.67523 2.83501 2.07264 2.06765 2.87122 2.05905 2.05642 2.82199 2.82333 2.82009 2.05249 2.05216 2.05227 2.05372 2.05307 2.05090 2.05204 2.05305 2.05262 2.68807 2.67639 3.74133 2.86040 2.06731 2.06021 2.76537 2.08202 2.06678 2.76931 2.75092 3.68102 2.84427 2.06605 2.08158 2.07953 2.05719 2.05599 2.69081 2.06940 2.07003 1.82023 1.85724 1.82754 2.34140 2.34519 1.95100 2.13459 2.19760 1.87614 2.24100 2.16247 1.83832 2.12513 2.31959 1.92686 2.23198 2.12434 1.83243 2.37863 1.86599 1.93081 1.93328 1.94163 1.84987 1.94777 1.85712 2.03941 1.93226 1.90946 1.84514 1.83822 1.89248 1.87084 1.95130 1.94059 1.89762 1.89845 1.90371 1.89800 1.89426 1.89927 1.92309 1.92492 1.92367 1.88236 1.89882 1.90285 1.92338 1.92678 1.92872 1.90978 1.90003 1.88659 1.93201 1.91315 1.92162 2.06015 1.90592 2.12022 1.93604 1.85552 1.91130 1.91451 1.95608 1.88704 1.96807 1.91530 1.89116 1.94270 1.87750 1.86511 1.90055 1.94610 1.70147 1.95589 1.72905 2.19895 2.00944 1.86797 1.93815 1.90386 1.87638 1.86269 1.96264 1.92554 1.92811 1.88734 1.88613 1.87109 1.91891 1.87982 1.94329 1.93265 1.92487 1.86327 1.88220 2.82269 1.75334 2.05379 1.94967 2.27972 0.89553 2.47492 1.67463 -0.00783 -3.06030 3.13121 0.07874 0.00492 -3.13400 0.00720 3.13230 3.06465 -0.09343 1.84734 2.48571 -1.19179 -0.55342 -0.00441 3.13387 -3.12686 0.01142 -0.00016 -3.13869 2.73863 -2.22378 1.29733 2.88926 -1.34789 0.71394 -1.31327 0.79973 2.88437 2.87321 -1.29698 0.78766 0.85854 2.97154 -1.22700 -3.09953 1.10570 -1.02668 1.02540 -1.05256 3.09824 -0.97627 -3.05422 1.09658 -1.04266 -3.13486 1.05469 1.06956 -1.02264 -3.11627 3.14064 1.04844 -1.04519 3.01404 0.92792 -1.17666 0.95201 -1.13411 3.04449 -1.11576 3.08130 0.97672 1.18424 -0.92928 -3.01642 -3.04275 1.12691 -0.96023 -0.97550 -3.08902 1.10702 -1.52788 2.67490 0.64016 2.23702 0.15661 -1.87813 0.02172 -3.11649 2.46048 -0.67773 -0.68338 -0.19677 3.10688 -2.68969 -2.87534 1.23148 -0.79911 -0.83072 -3.00709 1.24550 1.26553 -0.91084 -2.94143 3.05082 -1.06527 1.26540 -1.07105 1.09604 -2.85647 0.96667 3.13377 -0.81875 -3.07402 -0.95479 1.07197 1.04787 -3.11609 -1.08932 -1.30790 0.81133 2.83809 -1.02696 1.08162 -3.13581 1.10862 -3.06599 -1.00023 -3.07490 -0.96632 1.09944 1.63654 -0.29364 -2.49062 1.00985 3.11720 -1.12877 -1.08980 1.01755 3.05476 -3.10336 -0.99601 1.04121 3.06868 0.99346 -1.06504 0.89722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001021 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.492711e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 31 31 31 32 32 32 35 35 35 38 38 38 39 39 39 40 40 40 46 50 51 53 53 2 6 8 3 56 4 5 6 7 10 56 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 53 56 32 33 34 35 36 37 38 39 50 40 41 42 43 44 45 46 47 48 49 51 52 54 55 1.3484 1.3179 1.0783 1.3676 1.0163 1.3675 1.0769 1.3727 1.0789 0.9687 3.3004 1.4157 1.5002 1.0968 1.0942 1.5194 1.0896 1.0882 1.4933 1.494 1.4923 1.0861 1.086 1.086 1.0868 1.0864 1.0853 1.0859 1.0864 1.0862 1.4225 1.4163 1.9801 1.5137 1.094 1.0902 1.4634 1.1018 1.0937 1.4655 1.4557 1.9476 1.5051 1.0933 1.1015 1.1004 1.0886 1.088 1.4239 1.0951 1.0954 0.9632 0.9828 0.9671 1.239 1.241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 A96 A97 A98 A99 2 2 6 1 1 3 2 2 4 3 3 6 1 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 31 31 53 30 30 30 32 32 33 31 31 31 35 35 36 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 40 35 50 30 30 54 2 2 9 1 1 1 2 2 2 3 3 3 4 4 4 6 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 46 50 51 53 53 53 56 56 56 6 8 8 3 56 56 4 5 5 6 7 7 4 56 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 53 56 56 32 33 34 33 34 34 35 36 37 36 37 37 38 39 50 39 50 50 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 51 52 54 55 55 9 30 30 111.7836 122.3031 125.9131 107.4952 128.4033 123.8972 105.3273 121.7608 132.9031 110.4009 127.8828 121.716 104.9911 136.3044 106.9158 110.6251 110.7695 111.2467 105.99 111.6004 106.4057 116.8497 110.7092 109.4051 105.7179 105.323 108.431 107.1916 111.8002 111.188 108.7255 108.7738 109.0744 108.7467 108.5326 108.8205 110.1853 110.2905 110.218 107.8512 108.7939 109.0242 110.2016 110.3974 110.5075 109.4224 108.8639 108.0933 110.6962 109.6145 110.1015 118.0357 109.2072 121.4564 110.9264 106.3109 109.5094 109.6944 112.0769 108.1198 112.7618 109.7401 108.3545 111.3079 107.5719 106.8644 108.8945 111.5028 97.5013 112.0633 99.0702 125.9771 115.1302 107.027 111.0483 109.085 107.5081 106.7253 112.4503 110.3251 110.4724 108.1367 108.0682 107.2059 109.9453 107.706 111.3415 110.733 110.2874 106.7577 107.8406 161.7438 100.4598 117.6739 111.7078 130.6179 51.3035 141.7732 95.9359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 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 D136 6 6 8 8 2 8 1 1 56 56 1 1 3 3 2 2 5 5 3 7 56 10 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 53 53 53 56 56 56 31 31 56 56 31 31 53 53 30 30 30 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 32 32 32 39 39 39 50 50 50 32 32 32 38 38 38 50 50 50 32 38 39 35 35 35 41 41 41 42 42 42 38 47 48 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 40 40 40 2 2 2 2 6 6 3 3 3 3 56 56 56 56 4 4 4 4 6 6 10 56 56 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 53 53 53 53 56 56 56 56 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 50 50 50 40 40 40 40 40 40 40 40 40 46 46 46 3 56 3 56 4 4 4 5 4 5 9 30 9 30 6 7 6 7 1 1 11 2 30 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 54 55 54 55 2 9 2 9 35 36 37 35 36 37 35 36 37 38 39 50 38 39 50 38 39 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 51 51 51 46 47 48 46 47 48 46 47 48 49 49 49 -0.4468 -175.3488 179.4057 4.5037 0.2802 -179.5659 0.4113 179.4633 175.5989 -5.3491 105.8495 142.4481 -68.2902 -31.6916 -0.2529 179.559 -179.1525 0.6594 -0.0083 -179.8338 156.8998 -127.4072 74.3643 165.5565 -77.2154 40.92 -75.2453 45.8182 165.2594 164.6224 -74.314 45.1271 49.1895 170.2531 -70.3057 -177.601 63.3419 -58.8347 58.7423 -60.3148 177.5087 -55.9447 -175.0018 62.8217 -59.7424 -179.6162 60.4275 61.278 -58.5958 -178.552 179.9422 60.0684 -59.8879 172.692 53.1659 -67.4166 54.5467 -64.9794 174.4381 -63.9282 176.5457 55.9632 67.851 -53.2455 -172.8306 -174.3369 64.5667 -55.0185 -55.8922 -176.9887 63.4262 -87.544 153.2579 36.6769 128.2043 9.0062 -107.5748 1.2482 -178.5586 140.951 -38.8557 -39.1872 -11.2939 178.0063 -154.1004 -164.731 70.5722 -45.7741 -47.5864 -172.2832 71.3705 72.5221 -52.1746 -168.5209 174.7979 -61.0379 72.4921 -61.3669 62.7973 -163.6727 55.3866 179.5508 -46.9191 -176.133 -54.7091 61.4169 60.0349 -178.5412 -62.4152 -74.925 46.4988 162.6248 -58.8385 61.9738 -179.6669 63.5212 -175.6665 -57.3072 -176.1857 -55.3734 62.9859 93.6779 -16.9182 -142.7873 57.8512 178.594 -64.6827 -62.4499 58.2929 175.0162 -177.8196 -57.0768 59.6465 175.8255 56.924 -61.0199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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. 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0.2346837 0.1540451 0.1102258 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= 1041 1041 1041 1041 1041 MxSgAt= 56 MxSgA2= 56. 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= 1038 1038 1038 1038 1038 MxSgAt= 56 MxSgA2= 56. 1 1.08155397e+01 1.09530109e+01 -1.09253510e+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 51 52 53 54 55 56 6 7 6 6 1 7 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 8 1 1 1 1 8 1 6 8 8 1 0.023845336 -0.006790561 0.028691776 0.048124138 -0.002168761 -0.021268767 -0.007583700 0.005824994 -0.028110058 -0.015900346 0.000807536 0.003799483 0.000527197 -0.000623038 0.002335223 -0.028610525 0.000378835 0.011351749 -0.003567713 0.000118876 0.000420153 -0.002021864 0.000693236 -0.002294311 -0.008628692 0.038394758 0.006576388 0.005080343 -0.013302395 0.000841027 -0.000495761 0.003115698 -0.005211882 -0.000719784 -0.000381976 0.001665672 0.000050334 0.000107719 0.000757769 -0.000026497 0.000079896 0.000413072 0.000154769 -0.000332268 -0.000052081 -0.000625056 0.000193136 -0.000458748 0.000294477 -0.000525968 0.000023912 0.000179197 0.000107117 0.000203213 -0.000017200 0.000018297 0.000136136 -0.000007200 0.000225028 -0.000420518 -0.000017163 -0.000054266 -0.000068918 0.000225248 -0.000090341 -0.000086562 0.000062560 -0.000048296 -0.000145143 -0.000020907 -0.000167591 0.000089055 0.000069683 0.000101426 0.000117385 -0.000096811 0.000017926 0.000001260 0.000085142 -0.000106240 -0.000053206 0.000000249 0.000078986 0.000022985 0.000174997 -0.000005269 -0.000109245 0.022225549 -0.014011410 -0.005391024 -0.022772337 -0.012874577 0.002300051 -0.008096694 0.005720475 0.001585042 0.004185217 -0.004038676 -0.001465653 0.003418290 -0.003579939 -0.000184921 -0.000226559 0.000087579 -0.000088253 0.000354807 0.000868858 -0.000040133 0.000260420 0.000576154 -0.000068450 -0.000605620 -0.000353708 -0.000310004 -0.000114222 -0.000278494 0.000300868 0.000033895 -0.000104225 -0.000014071 0.000023122 0.000072810 -0.000026756 0.000120390 0.000170151 -0.000075536 0.000156028 0.000127616 -0.000090354 0.000157716 0.000166774 0.000133371 0.000247365 -0.000021800 -0.000076810 -0.000046734 0.000049512 0.000067929 0.000052159 -0.000044534 0.000019452 0.000014367 0.000004299 -0.000008783 -0.000137116 -0.000017538 -0.000056333 -0.000393834 0.000280388 -0.000331718 0.000188151 0.000134048 0.000211029 0.000007611 -0.000038411 -0.000001376 -0.030402507 -0.046001536 0.000380808 0.011924019 0.034849387 0.004755712 0.011867843 0.036314018 -0.000643567 -0.002975778 -0.023723715 -0.000047339 0.048124138 0.009819782 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1223.43550270065 -1223.43550318441 -0.000000483763 -1223.43550318358 0.000000000836 -1223.43550318617 -0.000000002598 -1223.43550318646 -0.000000000285 -1223.43550319 5 1.218405627156e+03 -7.635084792502e+03 2.805557720272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761679386 LenY= 14760563194 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) PT562154.100S 2025-06-23T19:28:48.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H C O O H 0.371044 -0.326458 -0.085101 0.104738 0.152924 -0.698793 0.121157 0.138077 0.303119 -0.577799 0.040184 0.027264 0.083078 0.090545 0.161278 0.106002 0.122619 -0.136206 -0.219196 -0.194146 0.127158 0.123294 0.125735 0.150975 0.147281 0.042905 0.143956 0.129820 0.124082 -0.519641 0.138400 -0.059829 0.065835 0.087076 -0.272344 0.077794 0.092514 -0.000976 -0.201673 0.121382 0.085291 0.062230 0.086478 0.103543 0.102301 -0.622423 0.053265 0.060374 0.371142 0.287348 -0.715945 0.368422 0.813391 -0.773814 -0.770222 0.260546 -0.00000 -18.97435 -18.96996 -18.96986 -18.94528 -18.90793 -18.90408 -14.30618 -14.21589 -14.17893 -14.15453 -10.16095 -10.10341 -10.10296 -10.09345 -10.09235 -10.09207 -10.09139 -10.08923 -10.08522 -10.06865 -10.06720 -10.06484 -10.05928 -10.05619 -1.04557 -1.00325 -0.99877 -0.98128 -0.97509 -0.96360 -0.95783 -0.92583 -0.89291 -0.83271 -0.74365 -0.72293 -0.70826 -0.70556 -0.70101 -0.69083 -0.64335 -0.63329 -0.58068 -0.57061 -0.56766 -0.54887 -0.53979 -0.51692 -0.50115 -0.49939 -0.49466 -0.48659 -0.47716 -0.47310 -0.46688 -0.45420 -0.43732 -0.42734 -0.42047 -0.41398 -0.41244 -0.40342 -0.40054 -0.39667 -0.39510 -0.39031 -0.38930 -0.38469 -0.37729 -0.37283 -0.36698 -0.36562 -0.36497 -0.36428 -0.36358 -0.36171 -0.35715 -0.35066 -0.34403 -0.33615 -0.33110 -0.32165 -0.31307 -0.30077 -0.29236 -0.26263 -0.26108 -0.24905 -0.24637 -0.24583 -0.24444 -0.23856 -0.22950 -0.21166 -0.20524 -0.19874 -0.00045 0.02111 0.02775 0.03566 0.04761 0.05545 0.05808 0.06347 0.06396 0.06729 0.06781 0.07350 0.07781 0.08511 0.08741 0.08831 0.09186 0.09412 0.10190 0.10685 0.11166 0.11514 0.11686 0.11955 0.12280 0.12586 0.12832 0.13052 0.13225 0.13661 0.13982 0.14282 0.14895 0.15127 0.15313 0.15685 0.16175 0.16470 0.16869 0.16901 0.17222 0.17959 0.18300 0.18913 0.19183 0.19494 0.20002 0.20579 0.21137 0.21492 0.21940 0.22789 0.22991 0.23715 0.24277 0.24609 0.25267 0.25521 0.25688 0.25866 0.26544 0.27148 0.27477 0.27736 0.28035 0.28496 0.29251 0.29597 0.30191 0.30660 0.30994 0.31188 0.31903 0.32433 0.32802 0.33367 0.34067 0.34289 0.34621 0.34888 0.35224 0.35400 0.35713 0.35983 0.36687 0.36815 0.37613 0.37948 0.37986 0.38631 0.38930 0.39023 0.39347 0.39505 0.39837 0.40258 0.40572 0.40699 0.41040 0.41318 0.41922 0.42088 0.42427 0.42735 0.43005 0.43124 0.43420 0.43681 0.43953 0.44499 0.44791 0.44942 0.45069 0.45522 0.46042 0.46380 0.46628 0.46790 0.47295 0.47413 0.47900 0.48026 0.48588 0.49006 0.49247 0.49842 0.50528 0.50885 0.51093 0.51354 0.51481 0.52073 0.52672 0.53780 0.53898 0.54357 0.54551 0.55335 0.55600 0.55962 0.56597 0.56894 0.57650 0.58287 0.58862 0.59118 0.59690 0.60344 0.60608 0.61121 0.61830 0.62557 0.63671 0.63909 0.64658 0.65509 0.66218 0.67083 0.67305 0.68230 0.68811 0.69062 0.69575 0.70099 0.70952 0.71063 0.71553 0.72307 0.72962 0.73324 0.73591 0.74552 0.75799 0.76769 0.77091 0.77544 0.78011 0.78566 0.78962 0.79686 0.80560 0.81459 0.82460 0.82578 0.83456 0.84250 0.85249 0.85382 0.85829 0.86350 0.86611 0.87469 0.87792 0.88164 0.88693 0.89100 0.89441 0.90138 0.90688 0.91570 0.92050 0.93229 0.94430 0.95363 0.95563 0.96316 0.96523 0.97441 0.98071 0.98674 0.99123 1.00297 1.01413 1.02360 1.03027 1.04070 1.05051 1.05461 1.06022 1.06842 1.07376 1.09086 1.09987 1.10465 1.10530 1.10821 1.11402 1.12113 1.12802 1.13356 1.13681 1.14326 1.15959 1.16338 1.16682 1.17177 1.17745 1.18888 1.19487 1.20227 1.21056 1.21589 1.21996 1.22912 1.24111 1.24692 1.26547 1.27225 1.28759 1.29768 1.31049 1.32291 1.33243 1.33789 1.34484 1.36031 1.37698 1.38239 1.40112 1.40536 1.41176 1.41597 1.41975 1.42384 1.42681 1.43472 1.43873 1.44279 1.45080 1.46254 1.46722 1.47312 1.48378 1.48727 1.49146 1.49615 1.50555 1.50880 1.51202 1.52051 1.52465 1.52758 1.53081 1.53508 1.54078 1.54467 1.55947 1.56243 1.56557 1.57219 1.57405 1.57474 1.58036 1.58339 1.58708 1.59452 1.59700 1.60507 1.60688 1.61032 1.61768 1.62003 1.62525 1.63211 1.63470 1.63802 1.64892 1.65405 1.65718 1.66035 1.67363 1.67845 1.68648 1.69130 1.69712 1.70236 1.71123 1.71989 1.72895 1.73658 1.74171 1.74928 1.75286 1.75378 1.76019 1.76817 1.77973 1.78936 1.79850 1.80402 1.81118 1.81859 1.82734 1.83051 1.84437 1.85637 1.86350 1.87156 1.88326 1.89060 1.89425 1.90181 1.91079 1.91924 1.92553 1.93167 1.93895 1.95153 1.95241 1.97058 1.97395 1.98276 1.98503 1.99429 1.99555 2.00527 2.01107 2.02226 2.02547 2.03458 2.04680 2.05890 2.06413 2.07399 2.08708 2.09045 2.09574 2.10169 2.10339 2.10825 2.11230 2.12603 2.13362 2.14930 2.15703 2.16147 2.16674 2.16988 2.17420 2.18772 2.19156 2.20243 2.20679 2.21150 2.22090 2.23284 2.23815 2.24307 2.25148 2.26105 2.26814 2.27005 2.27650 2.28147 2.28301 2.29405 2.29785 2.29965 2.30535 2.31815 2.32847 2.32944 2.33521 2.34670 2.35190 2.35657 2.36678 2.37510 2.38107 2.38607 2.39349 2.40306 2.41191 2.41851 2.41917 2.42633 2.42961 2.43718 2.44282 2.44713 2.45748 2.45960 2.46288 2.46849 2.47864 2.48637 2.49707 2.50084 2.50879 2.51337 2.52266 2.52817 2.53702 2.54710 2.55283 2.55757 2.55960 2.56581 2.57671 2.58275 2.58936 2.59280 2.60135 2.60378 2.61548 2.61595 2.62439 2.62732 2.63634 2.64088 2.64762 2.64889 2.64907 2.66105 2.66880 2.67571 2.67925 2.68553 2.69167 2.69893 2.70376 2.70608 2.71389 2.72206 2.72375 2.72987 2.74227 2.75833 2.76807 2.77757 2.78121 2.78820 2.79029 2.79481 2.80298 2.81363 2.81497 2.82280 2.83100 2.83808 2.84999 2.85138 2.86092 2.87051 2.87339 2.88495 2.88764 2.89508 2.90289 2.90604 2.91275 2.91736 2.93691 2.93780 2.94475 2.94649 2.95475 2.95873 2.96729 2.97712 2.98033 2.98258 2.98876 2.99582 3.00546 3.01087 3.01633 3.02181 3.02526 3.02970 3.04044 3.04485 3.05315 3.06367 3.06564 3.07383 3.08231 3.08579 3.09401 3.10382 3.10950 3.12605 3.12711 3.13191 3.14520 3.15661 3.15903 3.16746 3.17748 3.18679 3.19119 3.19596 3.20468 3.20748 3.21290 3.22058 3.22331 3.22679 3.23082 3.24346 3.25207 3.25784 3.26688 3.27751 3.28466 3.29295 3.29386 3.30169 3.31319 3.31408 3.32136 3.32818 3.33368 3.33651 3.34656 3.35307 3.35910 3.36282 3.36585 3.37426 3.37854 3.38245 3.38756 3.39613 3.40738 3.40941 3.42011 3.42289 3.42928 3.43612 3.43788 3.44216 3.45268 3.46068 3.46720 3.48051 3.48184 3.49371 3.50154 3.50498 3.51078 3.51292 3.51936 3.52824 3.53090 3.53484 3.54165 3.54583 3.54929 3.55386 3.55842 3.56476 3.57078 3.57788 3.58639 3.58940 3.59998 3.60920 3.61292 3.61779 3.62616 3.64051 3.65082 3.65822 3.66310 3.68009 3.68040 3.68342 3.69545 3.70880 3.71143 3.71671 3.72134 3.72792 3.74328 3.75335 3.78118 3.78398 3.78873 3.80523 3.81400 3.82842 3.83468 3.83744 3.86484 3.87901 3.88399 3.88855 3.90912 3.91660 3.92932 3.93373 3.94090 3.96300 3.96808 3.98081 3.99356 4.00430 4.01170 4.02777 4.03894 4.04482 4.07774 4.08404 4.10093 4.10374 4.11637 4.12243 4.14812 4.15567 4.17169 4.17389 4.19215 4.20375 4.21315 4.22583 4.23579 4.24503 4.24983 4.26097 4.28427 4.30263 4.31428 4.32304 4.34339 4.35465 4.35976 4.36913 4.37732 4.38406 4.39051 4.39542 4.41731 4.42150 4.43656 4.44657 4.45097 4.48085 4.49417 4.51530 4.51955 4.54683 4.55682 4.58758 4.59690 4.62365 4.66408 4.67538 4.69887 4.71610 4.74266 4.80718 4.81156 4.83200 4.85798 4.88995 4.90869 4.92156 4.94379 4.95684 4.96325 5.00733 5.03040 5.05828 5.13678 5.14268 5.16707 5.19970 5.22809 5.24904 5.25343 5.28042 5.30711 5.31563 5.31906 5.32512 5.32657 5.33436 5.33644 5.34043 5.36033 5.36486 5.37036 5.37255 5.39533 5.40023 5.40840 5.41138 5.43099 5.43206 5.44256 5.44769 5.46475 5.49248 5.50657 5.51682 5.52360 5.53522 5.53897 5.54808 5.55408 5.55956 5.56259 5.56623 5.59082 5.59286 5.60618 5.61983 5.63052 5.63866 5.65060 5.66968 5.67460 5.68850 5.72393 5.78084 5.78920 5.80481 5.82000 5.85387 5.85894 5.86773 5.88763 5.90549 5.91245 5.92170 5.94571 6.00276 6.00610 6.03565 6.06000 6.08125 6.09916 6.11717 6.12167 6.17859 6.24235 6.32042 6.33936 6.35126 6.40811 6.41480 6.42999 6.50856 6.51398 6.54049 6.55728 6.56920 6.59106 6.59909 6.61118 6.62942 6.67360 6.68050 6.84876 6.86651 6.87623 6.88474 6.89494 6.91178 6.95343 7.02071 7.04134 7.09533 7.10884 7.12597 7.18188 7.22123 7.31308 7.32249 7.35633 7.37389 7.38653 7.39127 7.61116 7.66609 22.51935 22.52540 22.53786 22.57140 22.57809 22.59919 22.62118 22.63123 22.66476 22.68904 22.75594 22.93712 22.99790 23.70775 32.38399 32.50150 32.71492 32.78241 44.00355 44.05418 44.06534 44.07218 44.22530 44.46250 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 51 52 53 54 55 56 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H C O O H 0.373035 -0.348798 -0.055182 0.019409 0.145693 -0.690644 0.122751 0.136218 0.326408 -0.575091 0.036154 0.024892 0.068311 0.112362 0.171855 0.113900 0.118647 -0.134407 -0.200484 -0.194592 0.127585 0.122071 0.126246 0.130218 0.141922 0.044620 0.116671 0.136459 0.128775 -0.532602 0.156248 -0.042565 0.061312 0.078202 -0.284094 0.080356 0.090961 0.031576 -0.208614 0.111781 0.083185 0.060530 0.086885 0.103606 0.101442 -0.627254 0.053028 0.063792 0.373999 0.288859 -0.706567 0.370117 0.865519 -0.775278 -0.805684 0.276255 -0.00000 1.56315745e+01 -7.53031958e-01 8.26198368e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 39.7315 -1.9140 0.2100 39.7781 -173.2380 -151.1291 -146.2306 -15.0729 -27.6420 -20.3391 -16.3721 5.7368 10.6353 -15.0729 -27.6420 -20.3391 982.9162 -181.4607 -1.9364 138.2406 131.5284 50.0529 83.0860 4.6758 8.5754 32.0638 -8838.7986 -5077.4930 -1237.4919 -415.5098 -657.3714 4.6113 -289.5875 -80.1025 -89.6604 -1878.0450 -1392.1842 -968.5614 -323.7440 32.3338 -63.2434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1223.4355032 9.252E-9 5.717E-6 11.7920918,-6.4126703,-5.3794215,2.041339,6.2573311,27.2608917 C01 [X(C14H32N4O6)] -5.9877856 14.3024526 -2.1227999 0.000007337 0.000005826 0.000001902 -0.000001041 -0.000010246 0.000004878 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0.000002301 -0.000011832 0.000019653 -0.000011676 320.1729999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;38;39;40;53;2;6;15;35;10;30;46;51;54;55;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;50;52;56/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6784,-1.8101,-.4753;2.5275,-2.4996,-.6106;1.8796,-2.0067,-1.7095;2.6961,-1.0258,-2.2007;.9325,-2.403,-2.0343;3.8217,-.9067,-1.4241;2.5371,-.4042,-3.0681;4.3733,-2.0005,.3269;1.1723,-.078,-.4363;1.0023,.6901,.129;1.1397,1.8396,-.6857;.5609,3.0435,-.0029;2.1982,2.0698,-.8581;.693,1.6824,-1.672;-.9544,3.1499,.0329;.8846,3.0899,1.0365;.9005,3.9447,-.5095;-1.2905,4.4421,.7017;-1.5708,2.0328,.8103;-1.5271,3.1591,-1.3452;-.8744,4.4345,1.7049;-2.3714,4.5373,.745;-.8648,5.2569,.1235;-2.6333,2.2401,.9059;-1.1068,1.9918,1.7919;-1.4136,1.1012,.2763;-1.376,2.1872,-1.8055;-1.0382,3.938,-1.9235;-2.5909,3.3641,-1.267;.4119,-3.8465,.7406;-.4208,-2.7296,1.0278;-1.7833,-2.8925,.3888;.0822,-1.8547,.6055;-.4882,-2.5937,2.1074;-2.5429,-1.6424,.3484;-2.3451,-3.6858,.9074;-1.642,-3.2265,-.6431;-3.7867,-1.8666,-.3933;-2.7898,-1.1246,1.6863;-4.6378,-.6424,-.5991;-3.5088,-2.2767,-1.368;-4.4121,-2.6254,.1032;-3.3463,-1.8353,2.3159;-1.8485,-.8967,2.1833;-3.36,-.1993,1.637;-3.8921,.3578,-1.2855;-5.515,-.9409,-1.1828;-5.0106,-.2513,.3538;-4.4825,1.0988,-1.4592;-1.5082,-.7611,-1.0466;-1.2098,-.4426,-1.9272;-2.0276,-.0452,-2.2566;.3478,-4.9649,1.6071;-.4496,-4.9142,2.5541;1.1403,-5.8566,1.2652;2.1361,-3.2028,.0101; Gaussian 16 GINC-C0275 OSASU81 Checking optimization ES64L-G16RevC.02 162 C1[X(C14H32N4O6)] 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 0 0 0 0 0 0 320.1729999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;38;39;40;53;2;6;15;35;10;30;46;51;54;55;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;50;52;56/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3366,3.5963,-.0445;-2.5707,2.3498,.4134;-1.738,2.1397,1.4777;-1.0313,3.3019,1.6188;-1.7413,1.2125,2.0255;-1.4101,4.2113,.6629;-.2766,3.5332,2.3543;-2.8616,4.0069,-.8921;.1158,1.7886,-.0327;.8081,1.7395,-.7085;1.9467,2.3942,-.1801;3.166,2.0723,-.9927;1.828,3.4833,-.2318;2.0904,2.1489,.8765;3.7713,.6915,-.8042;2.953,2.1583,-2.0578;3.9616,2.7715,-.7433;4.9929,.6245,-1.6606;2.83,-.3893,-1.226;4.1679,.4657,.6166;4.7037,.7878,-2.6947;5.4403,-.3586,-1.5474;5.6892,1.393,-1.3384;3.368,-1.3328,-1.1892;2.4965,-.187,-2.24;1.9854,-.4086,-.5448;3.2775,.4124,1.2359;4.8095,1.2821,.9362;4.7067,-.4759,.6709;-3.301,-.3168,-.273;-2.021,-.8137,-.6448;-1.6225,-1.9862,.2255;-1.3169,.0106,-.4979;-2.0244,-1.0721,-1.704;-.197,-2.303,.1308;-2.2444,-2.8614,-.0217;-1.8353,-1.7299,1.2672;.1189,-3.3616,1.0937;.1792,-2.6689,-1.2271;1.5746,-3.7347,1.1786;-.2188,-3.0141,2.0737;-.4462,-4.2805,.871;-.3833,-3.5384,-1.5992;.0033,-1.836,-1.9056;1.2397,-2.9064,-1.2772;2.3507,-2.5894,1.5156;1.6754,-4.5104,1.945;1.9298,-4.1711,.2388;3.2642,-2.8742,1.6267;.471,-.7701,1.1294;.7911,-.2036,1.866;1.4835,-.7693,2.2345;-4.4426,-.9054,-.8697;-4.2601,-1.8374,-1.6654;-5.4916,-.3655,-.4847;-3.1807,1.6376,.0216; 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 51 52 53 54 55 56 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 1 16 1 12 16 16 1 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 0 1 0 0 0 1 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 31 31 31 32 32 32 35 35 35 38 38 38 39 39 39 40 40 40 46 50 51 53 53 2 6 8 3 56 4 5 6 7 10 56 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 53 56 32 33 34 35 36 37 38 39 50 40 41 42 43 44 45 46 47 48 49 51 52 54 55 1.3484 1.3179 1.0783 1.3676 1.0163 1.3675 1.0769 1.3727 1.0789 0.9687 3.3004 1.4157 1.5002 1.0968 1.0942 1.5194 1.0896 1.0882 1.4933 1.494 1.4923 1.0861 1.086 1.086 1.0868 1.0864 1.0853 1.0859 1.0864 1.0862 1.4225 1.4163 1.9801 1.5137 1.094 1.0902 1.4634 1.1018 1.0937 1.4655 1.4557 1.9476 1.5051 1.0933 1.1015 1.1004 1.0886 1.088 1.4239 1.0951 1.0954 0.9632 0.9828 0.9671 1.239 1.241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A95 A96 A97 A98 A99 2 2 6 1 1 3 2 2 4 3 3 6 1 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 31 31 53 30 30 30 32 32 33 31 31 31 35 35 36 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 40 35 50 30 30 54 2 2 9 1 1 1 2 2 2 3 3 3 4 4 4 6 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 46 50 51 53 53 53 56 56 56 6 8 8 3 56 56 4 5 5 6 7 7 4 56 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 53 56 56 32 33 34 33 34 34 35 36 37 36 37 37 38 39 50 39 50 50 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 51 52 54 55 55 9 30 30 111.7836 122.3031 125.9131 107.4952 128.4033 123.8972 105.3273 121.7608 132.9031 110.4009 127.8828 121.716 104.9911 136.3044 106.9158 110.6251 110.7695 111.2467 105.99 111.6004 106.4057 116.8497 110.7092 109.4051 105.7179 105.323 108.431 107.1916 111.8002 111.188 108.7255 108.7738 109.0744 108.7467 108.5326 108.8205 110.1853 110.2905 110.218 107.8512 108.7939 109.0242 110.2016 110.3974 110.5075 109.4224 108.8639 108.0933 110.6962 109.6145 110.1015 118.0357 109.2072 121.4564 110.9264 106.3109 109.5094 109.6944 112.0769 108.1198 112.7618 109.7401 108.3545 111.3079 107.5719 106.8644 108.8945 111.5028 97.5013 112.0633 99.0702 125.9771 115.1302 107.027 111.0483 109.085 107.5081 106.7253 112.4503 110.3251 110.4724 108.1367 108.0682 107.2059 109.9453 107.706 111.3415 110.733 110.2874 106.7577 107.8406 161.7438 100.4598 117.6739 111.7078 130.6179 51.3035 141.7732 95.9359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D136 D137 6 6 8 8 2 8 1 1 56 56 1 1 3 3 2 2 5 5 3 7 56 10 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 53 53 53 56 56 56 31 31 56 56 31 31 53 53 30 30 30 33 33 33 34 34 34 31 31 31 36 36 36 37 37 37 32 32 32 39 39 39 50 50 50 32 32 32 38 38 38 50 50 50 32 38 39 35 35 35 41 41 41 42 42 42 38 47 48 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 40 40 40 50 2 2 2 2 6 6 3 3 3 3 56 56 56 56 4 4 4 4 6 6 10 56 56 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 53 53 53 53 56 56 56 56 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 50 50 50 40 40 40 40 40 40 40 40 40 46 46 46 51 3 56 3 56 4 4 4 5 4 5 9 30 9 30 6 7 6 7 1 1 11 2 30 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 54 55 54 55 2 9 2 9 35 36 37 35 36 37 35 36 37 38 39 50 38 39 50 38 39 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 51 51 51 46 47 48 46 47 48 46 47 48 49 49 49 52 -0.4468 -175.3488 179.4057 4.5037 0.2802 -179.5659 0.4113 179.4633 175.5989 -5.3491 105.8495 142.4481 -68.2902 -31.6916 -0.2529 179.559 -179.1525 0.6594 -0.0083 -179.8338 156.8998 -127.4072 74.3643 165.5565 -77.2154 40.92 -75.2453 45.8182 165.2594 164.6224 -74.314 45.1271 49.1895 170.2531 -70.3057 -177.601 63.3419 -58.8347 58.7423 -60.3148 177.5087 -55.9447 -175.0018 62.8217 -59.7424 -179.6162 60.4275 61.278 -58.5958 -178.552 179.9422 60.0684 -59.8879 172.692 53.1659 -67.4166 54.5467 -64.9794 174.4381 -63.9282 176.5457 55.9632 67.851 -53.2455 -172.8306 -174.3369 64.5667 -55.0185 -55.8922 -176.9887 63.4262 -87.544 153.2579 36.6769 128.2043 9.0062 -107.5748 1.2482 -178.5586 140.951 -38.8557 -39.1872 -11.2939 178.0063 -154.1004 -164.731 70.5722 -45.7741 -47.5864 -172.2832 71.3705 72.5221 -52.1746 -168.5209 174.7979 -61.0379 72.4921 -61.3669 62.7973 -163.6727 55.3866 179.5508 -46.9191 -176.133 -54.7091 61.4169 60.0349 -178.5412 -62.4152 -74.925 46.4988 162.6248 -58.8385 61.9738 -179.6669 63.5212 -175.6665 -57.3072 -176.1857 -55.3734 62.9859 93.6779 -16.9182 -142.7873 57.8512 178.594 -64.6827 -62.4499 58.2929 175.0162 -177.8196 -57.0768 59.6465 175.8255 56.924 -61.0199 51.4935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00030 0.00076 0.00099 0.00107 0.00183 0.00220 0.00228 0.00254 0.00282 0.00369 0.00408 0.00431 0.00462 0.00500 0.00527 0.00568 0.00604 0.00624 0.00729 0.00969 0.01025 0.01122 0.01198 0.01527 0.01660 0.01980 0.02029 0.02180 0.02278 0.02401 0.02790 0.02983 0.03489 0.03690 0.03914 0.03931 0.04004 0.04239 0.04513 0.04539 0.04563 0.04590 0.04618 0.04656 0.04669 0.04688 0.04779 0.04818 0.04955 0.05039 0.05261 0.05355 0.05585 0.05701 0.06019 0.06371 0.06485 0.07182 0.07321 0.07809 0.07838 0.08227 0.08900 0.09450 0.09996 0.10150 0.10208 0.10546 0.11009 0.11507 0.11955 0.12332 0.12421 0.12534 0.12565 0.13300 0.13649 0.13731 0.13871 0.14154 0.14231 0.14665 0.14894 0.14960 0.15381 0.15847 0.16128 0.16551 0.16764 0.16918 0.17191 0.17278 0.17974 0.18044 0.18651 0.19480 0.19680 0.21234 0.22738 0.23260 0.24200 0.24630 0.25165 0.25920 0.26786 0.27271 0.28639 0.28941 0.29673 0.29861 0.30585 0.30815 0.31272 0.32038 0.32228 0.32285 0.32399 0.32525 0.32882 0.33212 0.33375 0.33711 0.33756 0.33867 0.34101 0.34706 0.34841 0.34852 0.35038 0.35229 0.35270 0.35319 0.35380 0.35430 0.35468 0.35518 0.35547 0.35565 0.35595 0.35893 0.37003 0.37174 0.37256 0.37594 0.38947 0.39486 0.40961 0.41197 0.42180 0.44229 0.44976 0.45663 0.47104 0.48880 0.50575 0.51586 0.52213 0.57065 0.60168 0.72887 0.79826 1.56623 Angle between quadratic step and forces= 76.97 degrees. 1 2 3 0.00094919 0.00000607 0.00000001 0.00000940 0.00000025 0.00000025 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 R54 R55 R56 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 A99 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 D136 D137 2.54813 2.49051 2.03767 2.58440 1.92052 2.58419 2.03500 2.59396 2.03890 1.83055 6.23681 2.67522 2.83500 2.07264 2.06765 2.87123 2.05905 2.05642 2.82200 2.82334 2.82010 2.05249 2.05216 2.05227 2.05372 2.05307 2.05089 2.05204 2.05305 2.05263 2.68811 2.67637 3.74187 2.86040 2.06730 2.06021 2.76538 2.08202 2.06678 2.76930 2.75094 3.68050 2.84428 2.06605 2.08158 2.07952 2.05719 2.05599 2.69081 2.06940 2.07004 1.82023 1.85728 1.82753 2.34139 2.34520 1.95099 2.13459 2.19760 1.87614 2.24106 2.16241 1.83831 2.12513 2.31960 1.92686 2.23198 2.12435 1.83244 2.37896 1.86603 1.93077 1.93329 1.94162 1.84987 1.94779 1.85713 2.03941 1.93224 1.90948 1.84513 1.83823 1.89248 1.87085 1.95128 1.94060 1.89762 1.89846 1.90371 1.89799 1.89425 1.89928 1.92310 1.92493 1.92367 1.88236 1.89881 1.90283 1.92338 1.92680 1.92872 1.90978 1.90003 1.88658 1.93201 1.91313 1.92163 2.06011 1.90603 2.11981 1.93603 1.85547 1.91130 1.91453 1.95611 1.88705 1.96806 1.91533 1.89114 1.94269 1.87748 1.86514 1.90057 1.94609 1.70172 1.95587 1.72910 2.19872 2.00940 1.86797 1.93816 1.90389 1.87637 1.86271 1.96263 1.92554 1.92811 1.88734 1.88615 1.87110 1.91891 1.87982 1.94328 1.93266 1.92488 1.86327 1.88217 2.82296 1.75336 2.05380 1.94967 2.27971 0.89541 2.47441 1.67440 -0.00780 -3.06041 3.13122 0.07861 0.00489 -3.13402 0.00718 3.13223 3.06478 -0.09336 1.84742 2.48619 -1.19189 -0.55312 -0.00441 3.13390 -3.12680 0.01151 -0.00014 -3.13869 2.73842 -2.22368 1.29790 2.88951 -1.34766 0.71419 -1.31328 0.79968 2.88432 2.87320 -1.29702 0.78762 0.85852 2.97148 -1.22707 -3.09972 1.10552 -1.02686 1.02525 -1.05269 3.09811 -0.97642 -3.05436 1.09644 -1.04270 -3.13489 1.05466 1.06950 -1.02269 -3.11632 3.14058 1.04839 -1.04524 3.01404 0.92792 -1.17664 0.95202 -1.13410 3.04452 -1.11576 3.08130 0.97674 1.18422 -0.92931 -3.01646 -3.04275 1.12690 -0.96025 -0.97550 -3.08904 1.10700 -1.52793 2.67486 0.64013 2.23759 0.15719 -1.87754 0.02178 -3.11643 2.46006 -0.67816 -0.68395 -0.19712 3.10680 -2.68956 -2.87510 1.23172 -0.79891 -0.83054 -3.00691 1.24565 1.26575 -0.91062 -2.94125 3.05080 -1.06531 1.26523 -1.07105 1.09602 -2.85663 0.96668 3.13375 -0.81889 -3.07410 -0.95485 1.07193 1.04781 -3.11613 -1.08935 -1.30769 0.81156 2.83834 -1.02693 1.08165 -3.13578 1.10865 -3.06596 -1.00020 -3.07502 -0.96645 1.09931 1.63499 -0.29528 -2.49211 1.00969 3.11705 -1.12893 -1.08996 1.01740 3.05461 -3.10354 -0.99618 1.04103 3.06873 0.99351 -1.06500 0.89873 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 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0.000949 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.594380e-07 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1056 A 936 A 936 1480 1056 96 96 2387.6819539671 56 56 56 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 C14H32N4O6 C1 1 C1 1 C1 1 0.2346837 0.1540451 0.1102258 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= 1038 1038 1038 1038 1038 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 1 1 -1223.43550318650 -1223.43550319 1 1.218405651756e+03 -7.635084791534e+03 2.805557694704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761679386 LenY= 14760563194 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= 56. Will process 57 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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. 17039 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= 730000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 8.06D-14 1.00D-09 XBig12= 2.03D+02 4.93D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 8.06D-14 1.00D-09 XBig12= 4.90D+01 1.54D+00. 168 vectors produced by pass 2 Test12= 8.06D-14 1.00D-09 XBig12= 7.10D-01 6.64D-02. 168 vectors produced by pass 3 Test12= 8.06D-14 1.00D-09 XBig12= 6.91D-03 6.99D-03. 168 vectors produced by pass 4 Test12= 8.06D-14 1.00D-09 XBig12= 3.75D-05 3.43D-04. 162 vectors produced by pass 5 Test12= 8.06D-14 1.00D-09 XBig12= 1.30D-07 1.69D-05. 63 vectors produced by pass 6 Test12= 8.06D-14 1.00D-09 XBig12= 3.16D-10 7.27D-07. 5 vectors produced by pass 7 Test12= 8.06D-14 1.00D-09 XBig12= 5.31D-13 4.48D-08. 3 vectors produced by pass 8 Test12= 8.06D-14 1.00D-09 XBig12= 3.12D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 1073 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.256 1.890 314.437 13.243 3.402 287.686 350.730 7.821 360.539 18.336 4.690 332.034 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT111739.500S 2025-06-23T20:37:22.000 -18.97434 -18.96996 -18.96986 -18.94528 -18.90793 -18.90408 -14.30619 -14.21589 -14.17893 -14.15453 -10.16095 -10.10341 -10.10296 -10.09345 -10.09235 -10.09207 -10.09139 -10.08923 -10.08522 -10.06864 -10.06720 -10.06484 -10.05928 -10.05619 -1.04557 -1.00325 -0.99877 -0.98128 -0.97509 -0.96360 -0.95783 -0.92583 -0.89291 -0.83271 -0.74365 -0.72293 -0.70826 -0.70556 -0.70101 -0.69083 -0.64335 -0.63329 -0.58068 -0.57061 -0.56766 -0.54887 -0.53979 -0.51692 -0.50115 -0.49939 -0.49466 -0.48659 -0.47716 -0.47310 -0.46688 -0.45420 -0.43732 -0.42734 -0.42047 -0.41398 -0.41244 -0.40342 -0.40054 -0.39667 -0.39510 -0.39031 -0.38930 -0.38469 -0.37729 -0.37283 -0.36698 -0.36562 -0.36497 -0.36428 -0.36358 -0.36171 -0.35715 -0.35066 -0.34403 -0.33615 -0.33110 -0.32165 -0.31307 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5.51682 5.52360 5.53522 5.53897 5.54808 5.55408 5.55956 5.56259 5.56623 5.59082 5.59286 5.60618 5.61983 5.63052 5.63866 5.65060 5.66968 5.67460 5.68850 5.72393 5.78084 5.78920 5.80481 5.82000 5.85387 5.85894 5.86773 5.88763 5.90549 5.91245 5.92170 5.94571 6.00276 6.00610 6.03565 6.06000 6.08125 6.09916 6.11717 6.12167 6.17859 6.24235 6.32042 6.33936 6.35126 6.40811 6.41480 6.42999 6.50856 6.51398 6.54049 6.55728 6.56920 6.59106 6.59909 6.61118 6.62942 6.67360 6.68050 6.84876 6.86651 6.87623 6.88474 6.89494 6.91178 6.95343 7.02071 7.04134 7.09533 7.10884 7.12597 7.18188 7.22122 7.31308 7.32249 7.35633 7.37389 7.38653 7.39127 7.61116 7.66609 22.51935 22.52540 22.53786 22.57140 22.57809 22.59919 22.62118 22.63123 22.66476 22.68904 22.75594 22.93712 22.99790 23.70775 32.38399 32.50149 32.71492 32.78241 44.00355 44.05418 44.06534 44.07218 44.22530 44.46250 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 51 52 53 54 55 56 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H C O O H 0.373032 -0.348801 -0.055187 0.019411 0.145693 -0.690635 0.122751 0.136218 0.326408 -0.575093 0.036155 0.024892 0.068311 0.112363 0.171853 0.113900 0.118647 -0.134407 -0.200484 -0.194591 0.127585 0.122071 0.126246 0.130219 0.141922 0.044620 0.116671 0.136459 0.128775 -0.532602 0.156248 -0.042565 0.061311 0.078202 -0.284094 0.080356 0.090961 0.031576 -0.208614 0.111782 0.083185 0.060530 0.086885 0.103606 0.101442 -0.627254 0.053028 0.063792 0.374000 0.288859 -0.706568 0.370117 0.865520 -0.775278 -0.805684 0.276255 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 30 31 32 35 38 39 40 46 51 53 54 55 C N C C N O C C N C C C O C C N C C C O O C O O 0.509250 -0.072546 0.090507 0.142162 -0.690635 -0.248685 0.216829 0.257439 0.171853 0.241495 0.116278 0.187313 -0.532602 0.295762 0.128752 -0.284094 0.175291 0.083318 0.228601 -0.253255 -0.047591 0.865520 -0.775278 -0.805684 -0.00000 1.56315906e+01 -7.53007812e-01 8.26256148e-02 3.19255773e+02 1.89003344e+00 3.14437359e+02 1.32430817e+01 3.40190590e+00 2.87685917e+02 -13.3974 -3.0122 -0.0005 -0.0003 0.0011 8.5691 12.8972 28.8646 39.9940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2131 28.6178 39.8947 42.8128 44.3199 51.3628 58.4794 61.1164 65.6543 75.0346 77.7139 79.7941 87.3083 87.4349 95.2155 100.1706 106.0236 121.6421 131.0136 150.4160 164.2122 180.1339 183.4520 213.9375 244.4036 254.2895 261.6987 280.0076 291.0495 299.9628 324.3500 336.3875 340.7287 349.1177 359.5848 373.2070 376.4647 391.4654 407.6670 418.9923 433.2482 450.9957 453.5215 464.2957 553.5406 569.3236 630.7826 637.6688 678.0244 678.2687 717.8331 741.1626 757.9879 784.9668 800.2093 812.5668 830.6309 836.9557 849.8786 869.5376 875.7325 893.0628 895.6106 907.1952 940.0692 954.4572 958.4839 964.3209 1018.0753 1035.5810 1054.8455 1069.7078 1073.6539 1075.7081 1083.1848 1089.1448 1102.3870 1111.6662 1114.4928 1117.7249 1143.2333 1153.1018 1156.2206 1157.0778 1178.9490 1194.7836 1221.1668 1223.8312 1243.8165 1253.0686 1275.3785 1279.0337 1285.1854 1290.9604 1298.1876 1301.1954 1316.5065 1332.1254 1343.3913 1356.7946 1360.2853 1378.0312 1401.5308 1410.2574 1431.0497 1431.4760 1435.3956 1443.5922 1451.8153 1454.7469 1457.7091 1462.8201 1464.2804 1465.9362 1470.2212 1473.8770 1475.6754 1478.7341 1488.0572 1489.3277 1491.7252 1492.0727 1496.8356 1502.7281 1508.3678 1513.9388 1515.8961 1556.9742 1663.7377 1708.7623 2965.0527 2970.8805 2974.1960 3019.0929 3022.0498 3052.4172 3062.6579 3071.1713 3074.5063 3081.0432 3081.8213 3083.2239 3087.2746 3097.3440 3112.0118 3122.0511 3160.2057 3165.8131 3196.0170 3196.8971 3203.2617 3205.3458 3205.6025 3209.3154 3237.7927 3250.9389 3277.6245 3425.2252 3461.7468 3701.4227 3768.5803 3804.4318 4.8086 5.0088 4.9157 5.7516 4.4603 4.8588 3.5491 5.7536 5.9028 5.6667 5.1464 4.4061 3.8350 5.1594 4.0089 5.2157 3.6545 4.3962 5.6944 2.8846 5.0388 2.3580 4.1234 2.4070 1.5334 1.5641 1.1789 1.2536 3.1025 2.2777 1.5293 1.3305 1.4255 1.2595 1.1834 2.7275 1.9269 1.9517 2.2571 1.9489 1.4848 2.2313 2.3975 2.0803 2.2784 3.0745 3.6402 5.0614 3.6854 3.9376 3.1878 1.0442 1.2944 1.2196 1.7972 9.3125 1.8806 1.3569 3.8515 2.7055 1.3235 2.3743 2.3116 5.5434 4.4115 2.2734 2.4255 2.6408 2.0354 2.2813 6.9026 1.6221 1.9870 1.2141 2.7869 1.5592 2.4209 2.4520 1.4263 1.9367 1.4115 1.3717 1.5727 1.5844 6.1984 2.3463 1.4549 1.3025 1.3027 1.7663 1.4772 1.3237 1.8227 1.3661 1.5031 4.3863 1.1461 1.1131 1.1573 1.5326 3.3938 1.2076 1.3263 1.2514 1.4862 1.1392 1.1491 2.7367 1.2145 1.0832 1.0549 1.0348 1.5412 1.0427 1.1219 1.1339 1.2974 1.0934 1.0723 1.0499 1.1588 1.0577 1.0933 1.0964 1.0859 3.1132 1.0781 3.0049 1.0815 12.6157 1.0683 1.0684 1.0551 1.0643 1.0593 1.0601 1.1020 1.0920 1.0939 1.0331 1.0944 1.0333 1.0339 1.0626 1.0837 1.0990 1.1031 1.1076 1.1077 1.1078 1.1087 1.1081 1.1081 1.1079 1.0929 1.0977 1.1038 1.0632 1.0860 1.0666 1.0645 1.0665 0.0002 0.0024 0.0046 0.0062 0.0052 0.0076 0.0072 0.0127 0.0150 0.0188 0.0183 0.0165 0.0172 0.0232 0.0214 0.0308 0.0242 0.0383 0.0576 0.0385 0.0801 0.0451 0.0818 0.0649 0.0540 0.0596 0.0476 0.0579 0.1548 0.1207 0.0948 0.0887 0.0975 0.0904 0.0902 0.2238 0.1609 0.1762 0.2210 0.2016 0.1642 0.2674 0.2905 0.2642 0.4113 0.5871 0.8534 1.2126 0.9982 1.0673 0.9678 0.3380 0.4382 0.4428 0.6781 3.6227 0.7645 0.5600 1.6390 1.2052 0.5980 1.1157 1.0925 2.6880 2.2970 1.2202 1.3129 1.4469 1.2430 1.4415 4.5252 1.0936 1.3495 0.8277 1.9266 1.0898 1.7334 1.7853 1.0438 1.4256 1.0869 1.0746 1.2388 1.2498 5.0760 1.9734 1.2783 1.1494 1.1874 1.6341 1.4157 1.2759 1.7737 1.3414 1.4925 4.3756 1.1703 1.1638 1.2305 1.6623 3.7000 1.3512 1.5349 1.4664 1.7933 1.3753 1.3949 3.3602 1.5083 1.3506 1.3207 1.3046 1.9469 1.3202 1.4288 1.4513 1.6646 1.4087 1.3989 1.3720 1.5193 1.3873 1.4433 1.4587 1.4556 4.2041 1.4596 4.2918 1.7638 21.7033 5.5336 5.5561 5.4989 5.7158 5.6998 5.8197 6.0901 6.0684 6.0923 5.7782 6.1238 5.7872 5.8061 6.0060 6.1837 6.3117 6.4908 6.5404 6.6666 6.6704 6.7030 6.7079 6.7086 6.7231 6.7504 6.8355 6.9862 7.3492 7.6675 8.6096 8.9071 9.0948 5.9010 1.6890 0.2858 4.7128 3.7781 1.0839 2.3359 14.8721 9.3834 8.1646 4.8487 3.2686 12.4147 6.4466 6.7611 20.5970 4.4172 5.0664 3.3339 4.0634 5.5205 7.8601 4.8910 29.0182 16.9698 46.8152 94.1263 3.9569 11.6859 9.2937 12.0655 51.0682 5.2616 107.0312 106.5075 3.2584 12.3185 28.0583 43.5517 14.9375 48.1785 0.7167 5.8273 1.2684 8.5492 15.2318 28.5363 13.8313 45.9134 33.1045 5.0717 206.1397 153.8315 52.3522 57.1406 36.6730 9.8138 57.0290 386.1019 33.7778 18.1069 103.1042 7.3051 12.3613 4.9657 71.7185 41.5147 54.2491 19.6403 54.9263 316.7224 9.8548 16.0796 1.4261 159.2982 64.7124 82.3467 117.8473 40.7276 10.4143 4.5186 20.1875 15.1259 30.0667 4.5155 12.6739 17.6885 0.6333 25.9331 0.4409 28.4927 8.4311 1.6009 15.1724 26.2738 445.3529 47.4361 27.0795 40.1199 41.8723 12.9100 16.2670 25.6509 13.5495 22.0879 0.9394 0.1612 34.9065 0.4501 3.5017 4.1188 0.7769 7.9468 3.2035 41.5840 16.7278 12.3787 3.4905 33.4217 19.2600 29.1783 24.3124 39.4698 11.8760 18.9904 47.6740 10.7667 14.8982 244.5820 1268.4591 130.4434 77.7799 162.9699 61.5230 94.0473 70.1200 26.9386 35.5795 14.5045 23.6541 61.9645 7.5566 9.9584 15.4020 40.7604 40.3304 23.0477 4.2946 1.8330 5.7968 0.2314 4.5929 3.3149 2.4677 8.3319 0.7167 0.4955 974.0764 765.3564 416.3260 159.8627 70.0066 0.00 -0.00 -0.08 -0.01 0.01 -0.04 0.01 0.03 -0.05 0.03 0.02 -0.10 0.01 0.04 -0.03 0.02 0.00 -0.11 0.04 0.03 -0.12 -0.01 -0.02 -0.08 -0.01 -0.05 -0.08 0.03 -0.08 -0.05 -0.01 -0.02 -0.04 0.03 -0.01 0.02 -0.05 -0.03 -0.09 -0.04 0.03 -0.02 0.06 0.01 0.09 0.07 -0.05 0.01 -0.00 0.02 0.04 0.13 0.05 0.18 0.13 -0.03 0.04 -0.03 0.05 0.12 0.20 0.04 0.16 0.15 0.06 0.22 0.08 0.07 0.23 0.16 -0.01 0.10 0.20 -0.06 0.01 0.08 -0.04 -0.02 -0.08 0.01 0.06 -0.10 0.08 0.16 0.01 0.08 0.17 -0.04 -0.00 0.06 -0.06 0.01 -0.00 -0.01 0.00 -0.02 -0.06 0.01 -0.03 -0.10 0.01 -0.00 -0.01 0.03 -0.07 -0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.02 -0.13 -0.03 0.10 -0.09 0.02 0.00 -0.15 0.01 -0.09 -0.11 0.03 -0.02 -0.18 -0.05 0.13 -0.14 -0.02 0.15 -0.04 -0.04 0.08 -0.12 -0.01 -0.01 -0.04 0.03 -0.06 -0.21 0.04 0.09 -0.18 0.00 -0.00 -0.07 -0.01 -0.01 -0.03 -0.02 -0.03 -0.01 -0.04 -0.04 -0.00 -0.07 -0.03 0.13 -0.10 -0.04 0.13 -0.05 -0.03 0.17 -0.03 0.01 -0.01 -0.08 0.03 -0.12 -0.02 0.04 -0.07 -0.03 0.13 -0.05 -0.10 0.18 -0.07 0.01 0.15 -0.01 -0.14 0.12 -0.12 -0.13 0.25 -0.07 -0.09 -0.03 -0.14 -0.02 0.15 0.08 0.01 0.09 0.10 0.04 -0.00 0.15 0.02 -0.00 0.11 0.10 0.01 0.24 0.03 -0.09 0.13 -0.05 -0.05 0.02 0.00 0.07 0.12 0.05 -0.06 0.15 -0.09 -0.07 -0.05 -0.12 0.02 0.01 0.01 -0.14 -0.01 -0.13 -0.01 -0.02 -0.13 -0.10 -0.11 -0.04 -0.12 -0.05 -0.16 -0.01 -0.07 -0.15 0.09 0.03 -0.09 0.03 0.04 0.04 -0.11 0.03 0.08 -0.19 -0.01 -0.04 -0.17 -0.08 0.07 -0.00 0.05 0.06 -0.00 0.03 0.05 -0.03 -0.00 0.07 -0.01 0.04 0.05 0.02 0.02 0.05 -0.05 -0.03 0.04 -0.01 -0.01 0.08 -0.04 0.00 0.05 -0.07 -0.06 0.02 -0.03 -0.05 0.06 -0.05 -0.07 0.05 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