Gaussian 16 GINC-C0094 OSASU81 Checkingoptimization ES64L-G16RevC.02 22-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 53 53 85 85 843 (5D, 7F) def2TZVP 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 153 C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] C1[X(C13H32N4O4)] RM06L def2TZVP FOpt #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 276.16349999999994 0 1 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;2;6;15;36;10;31;47;52;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:53nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0/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;1.283,-2.6316,-.0222;.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; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1839548/Gau-3519714.inp" -scrdir="/tmp/slurmtmp.1839548/" 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 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 1 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 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 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 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 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 3 3 4 4 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 32 32 32 33 33 33 36 36 36 39 39 39 40 40 40 41 41 41 47 51 52 2 6 8 3 9 30 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 51 41 42 43 44 45 46 47 48 49 50 52 53 1.3485 1.3345 1.0831 1.3719 1.8431 1.8479 1.3744 1.0818 1.3695 1.0814 0.9878 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 0.9868 1.4122 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 1 3 3 9 2 2 4 3 3 6 1 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 30 31 31 31 33 33 34 32 32 32 36 36 37 33 33 33 39 39 40 36 36 36 41 41 42 36 36 36 44 44 45 39 39 39 47 47 48 41 36 51 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 47 51 52 6 8 8 3 9 30 9 30 30 4 5 5 6 7 7 4 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 51 40 51 51 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 52 53 115.5246 121.7365 122.7389 103.1868 118.9247 123.1404 108.8796 116.9475 85.1802 108.644 121.3573 129.9985 109.4691 128.9469 121.5839 103.1754 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 105.7255 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A94 A95 A96 A97 2 2 2 2 9 30 9 30 10 31 10 31 32 14 32 14 -1 -1 -2 -2 190.2985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8913 182.0147 179.6663 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 6 6 6 8 8 8 2 8 1 1 9 9 30 30 1 3 30 1 3 9 2 2 5 5 3 7 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 30 30 30 31 31 31 34 34 34 35 35 35 32 32 32 37 37 37 38 38 38 33 33 33 40 40 40 51 51 51 33 33 33 39 39 39 51 51 51 33 39 40 36 36 36 42 42 42 43 43 43 39 48 49 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 41 41 41 51 2 2 2 2 2 2 6 6 3 3 3 3 3 3 10 10 10 31 31 31 4 4 4 4 6 6 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 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 51 51 51 41 41 41 41 41 41 41 41 41 47 47 47 52 3 9 30 3 9 30 4 4 4 5 4 5 4 5 11 11 11 32 32 32 6 7 6 7 1 1 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 33 34 35 36 37 38 36 37 38 36 37 38 39 40 51 39 40 51 39 40 51 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 52 52 52 47 48 49 47 48 49 47 48 49 50 50 50 53 0.0669 -120.5428 135.2081 -179.9062 59.4842 -44.765 -0.0187 179.9541 -0.0868 179.7597 127.1515 -53.002 -138.5911 41.2554 125.287 10.2758 -107.5921 128.0754 -100.2839 7.3159 0.0819 179.9446 -179.7469 0.1158 -0.0391 -179.9137 -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 175.8787 55.7728 -62.2572 -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 0.10000e-02 0.10000e-05 F 948 A 843 A 1327 948 1919.6571943141 53 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 65 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00095 0.00321 0.00385 0.00424 0.00471 0.00493 0.00560 0.00615 0.00624 0.00758 0.00786 0.00846 0.01008 0.01077 0.01143 0.01398 0.01495 0.01966 0.02140 0.02264 0.02363 0.02513 0.02727 0.03106 0.03411 0.03779 0.04007 0.04035 0.04206 0.04423 0.04445 0.04587 0.04855 0.04908 0.05105 0.05261 0.05300 0.05415 0.05463 0.05533 0.05645 0.05806 0.05870 0.05979 0.06024 0.06041 0.06044 0.06058 0.06149 0.06158 0.06252 0.06299 0.06442 0.06847 0.08082 0.08502 0.08792 0.08900 0.10732 0.11249 0.11364 0.11564 0.11658 0.11676 0.12665 0.12964 0.13771 0.14019 0.14098 0.15105 0.15437 0.15734 0.15852 0.15887 0.15984 0.15984 0.15993 0.16001 0.16034 0.16048 0.16088 0.16128 0.16169 0.16205 0.16290 0.16407 0.16635 0.17187 0.17635 0.18300 0.18725 0.20363 0.23103 0.23781 0.24565 0.25632 0.28881 0.29793 0.30898 0.31455 0.32214 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A96 A97 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 2.54561 2.52299 2.04689 2.59205 3.58395 3.47509 2.59779 2.04506 2.58816 2.04366 1.85760 2.66638 2.84374 2.07298 2.07449 2.87104 2.05867 2.05524 2.81866 2.82132 2.82000 2.05209 2.05260 2.05274 2.05416 2.05254 2.05111 2.04986 2.05286 2.05282 1.86523 2.67097 2.85640 2.07477 2.07571 2.76484 2.08243 2.06503 2.76778 2.75092 3.62958 2.84465 2.06546 2.08176 2.07931 2.05487 2.05784 2.68969 2.06971 2.07021 1.81999 1.85863 1.82415 2.01707 2.12509 2.14101 1.80119 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0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00026 -0.00000 0.00006 -0.00005 0.00000 -0.00001 -0.00003 0.00024 0.00039 -0.00003 0.00024 0.00039 0.00001 0.00001 0.00004 -0.00001 -0.00023 -0.00028 -0.00025 -0.00030 -0.00013 0.00003 -0.00006 -0.00029 0.00019 -0.00001 -0.00004 -0.00001 0.00002 0.00004 0.00002 -0.00000 -0.00016 -0.00018 -0.00018 0.00013 0.00016 0.00013 0.00014 0.00017 0.00014 0.00014 0.00017 0.00014 0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00010 -0.00009 -0.00009 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 -0.00007 0.00007 0.00007 0.00007 -0.00008 -0.00007 -0.00006 -0.00009 -0.00007 -0.00007 -0.00009 -0.00008 -0.00007 -0.00001 0.00004 0.00002 -0.00003 0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00009 0.00008 0.00006 0.00008 0.00006 0.00005 0.00005 0.00004 0.00003 -0.00019 -0.00021 -0.00020 -0.00015 -0.00018 -0.00017 -0.00013 -0.00015 -0.00014 -0.00057 -0.00058 -0.00063 0.00010 0.00010 0.00011 0.00010 0.00010 0.00011 0.00014 0.00014 0.00015 -0.00038 -0.00039 -0.00038 0.00057 2.54560 2.52300 2.04690 2.59206 3.58429 3.47526 2.59779 2.04506 2.58817 2.04366 1.85757 2.66638 2.84374 2.07298 2.07449 2.87102 2.05868 2.05524 2.81864 2.82134 2.82002 2.05209 2.05260 2.05274 2.05416 2.05254 2.05110 2.04986 2.05286 2.05282 1.86520 2.67097 2.85639 2.07477 2.07571 2.76483 2.08244 2.06503 2.76777 2.75091 3.62965 2.84464 2.06546 2.08177 2.07931 2.05487 2.05784 2.68970 2.06970 2.07020 1.81999 1.85863 1.82415 2.01707 2.12510 2.14100 1.80119 1.84864 2.43914 1.98654 1.91794 1.41751 1.89623 2.12064 2.26630 1.91023 2.25065 2.12229 1.80005 1.85608 1.91808 1.93807 1.94273 1.86918 1.94114 1.85254 2.01679 1.91946 1.93947 1.85305 1.83478 1.89419 1.88446 1.94645 1.92195 1.90351 1.89400 1.91248 1.89893 1.89568 1.89726 1.92401 1.92377 1.92358 1.88500 1.89759 1.90420 1.92908 1.92036 1.92680 1.91135 1.89349 1.89392 1.92618 1.91344 1.92502 1.84914 1.90077 1.92936 1.93000 1.90656 1.93747 1.85955 1.96334 1.91916 1.88850 1.94618 1.88119 1.86128 1.91805 1.95151 1.71400 1.94777 1.70713 2.19689 1.99702 1.87120 1.94102 1.90701 1.87752 1.86579 1.95884 1.92649 1.93132 1.88285 1.88653 1.87499 1.91375 1.88321 1.93952 1.93504 1.92745 1.86407 1.88191 2.87990 1.76999 3.28987 2.91843 3.35612 2.93368 0.00145 -2.09095 2.53011 3.13662 1.04421 -0.61791 -0.00180 -3.13690 -0.00046 3.13645 1.99445 -1.15182 -2.73571 0.40121 1.41908 -0.50223 -2.41426 2.47250 -1.30265 0.65624 -0.00059 3.13656 -3.13699 0.00016 0.00138 -3.13616 3.04127 -1.17702 0.88288 -1.49984 0.59721 2.69498 2.67638 -1.50976 0.58801 0.65948 2.75652 -1.42889 2.97063 0.87968 -1.24744 0.83777 -1.25319 2.90287 -1.16773 3.02450 0.89738 -1.10099 3.08751 0.99433 1.01684 -1.07783 3.11217 3.09928 1.00461 -1.08858 3.08318 0.98940 -1.11291 1.00351 -1.09028 3.09060 -1.06741 3.12199 1.01967 1.03250 -1.07085 3.12062 3.09173 0.98838 -1.10333 -1.11465 3.06519 0.97347 2.68287 0.58814 -1.46691 -3.11850 0.98431 -1.04231 -1.00972 3.09308 1.06646 1.03581 -1.14458 3.11199 2.82553 -1.28459 1.05520 -1.29215 0.88092 -3.06248 0.74508 2.91814 -1.02525 -3.09748 -0.97986 1.05403 1.01047 3.12810 -1.12120 -1.32243 0.79520 2.82909 -1.19129 0.90968 2.98288 0.96511 3.06607 -1.14391 3.02144 -1.16079 0.91242 1.31994 -0.62646 -2.78890 0.98313 3.09241 -1.15267 -1.11467 0.99461 3.03272 -3.13411 -1.02482 1.01328 3.09425 1.01663 -1.04597 1.30191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001421 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.488592e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 3 3 4 4 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 32 32 32 33 33 33 36 36 36 39 39 39 40 40 40 41 41 41 47 51 52 2 6 8 3 9 30 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 51 41 42 43 44 45 46 47 48 49 50 52 53 1.3471 1.3351 1.0832 1.3717 1.8965 1.8389 1.3747 1.0822 1.3696 1.0815 0.983 1.411 1.5048 1.097 1.0978 1.5193 1.0894 1.0876 1.4916 1.493 1.4923 1.0859 1.0862 1.0863 1.087 1.0862 1.0854 1.0847 1.0863 1.0863 0.987 1.4134 1.5115 1.0979 1.0984 1.4631 1.102 1.0928 1.4646 1.4557 1.9207 1.5053 1.093 1.1016 1.1003 1.0874 1.089 1.4233 1.0952 1.0955 0.9631 0.9835 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 1 3 3 9 2 2 4 3 3 6 1 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 30 31 31 31 33 33 34 32 32 32 36 36 37 33 33 33 39 39 40 36 36 36 41 41 42 36 36 36 44 44 45 39 39 39 47 47 48 41 36 51 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 47 51 52 6 8 8 3 9 30 9 30 30 4 5 5 6 7 7 4 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 51 40 51 51 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 52 53 115.5696 121.7587 122.6706 103.2005 105.9284 139.7476 113.8304 109.8847 81.2173 108.6464 121.5029 129.85 109.4482 128.9532 121.5981 103.1352 106.3453 109.8967 111.0434 111.3103 107.0977 111.2188 106.1425 115.5529 109.9757 111.1253 106.1721 105.1245 108.5297 107.9703 111.5238 110.1191 109.063 108.5185 109.5773 108.8004 108.6141 108.7049 110.2375 110.2241 110.2134 108.0025 108.7246 109.1038 110.5282 110.0274 110.3972 109.5117 108.4896 108.5139 110.3623 109.6313 110.2957 105.9482 108.9066 110.5446 110.58 109.2374 111.0089 106.5446 112.4915 109.9602 108.2022 111.5076 107.7837 106.6442 109.8954 111.8146 98.2065 111.596 97.8123 125.8718 114.418 107.2127 111.2115 109.2652 107.5745 106.9027 112.2333 110.3801 110.6559 107.8802 108.09 107.429 109.65 107.8993 111.126 110.8696 110.4355 106.8034 107.8255 165.021 101.4132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A94 A95 A96 2 2 2 9 30 9 10 31 10 32 14 32 -1 -1 -2 188.4919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.2168 192.2914 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 6 6 6 8 8 8 2 8 1 1 9 9 30 30 1 3 30 1 3 9 2 2 5 5 3 7 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 30 30 30 31 31 31 34 34 34 35 35 35 32 32 32 37 37 37 38 38 38 33 33 33 40 40 40 51 51 51 33 33 33 39 39 39 51 51 51 33 39 40 36 36 36 42 42 42 43 43 43 39 48 49 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 41 41 41 2 2 2 2 2 2 6 6 3 3 3 3 3 3 10 10 10 31 31 31 4 4 4 4 6 6 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 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 51 51 51 41 41 41 41 41 41 41 41 41 47 47 47 3 9 30 3 9 30 4 4 4 5 4 5 4 5 11 11 11 32 32 32 6 7 6 7 1 1 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 33 34 35 36 37 38 36 37 38 36 37 38 39 40 51 39 40 51 39 40 51 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 52 52 52 47 48 49 47 48 49 47 48 49 50 50 50 0.0849 -119.8163 144.9421 179.7165 59.8152 -35.4263 -0.1033 -179.7312 -0.0286 179.7063 114.2866 -65.9785 -156.7302 23.0046 81.3146 -28.777 -138.3235 141.6803 -74.6472 37.6004 -0.0317 179.7122 -179.7372 0.0066 0.0778 -179.6883 174.2612 -67.428 50.5958 -85.9417 34.2086 154.4037 153.3375 -86.5122 33.6829 37.7771 157.9274 -81.8775 170.2045 50.4017 -71.4742 48.0021 -71.8007 166.3234 -66.9047 173.2925 51.4166 -63.083 176.9012 56.9702 58.2603 -61.7555 178.3135 177.5763 57.5605 -62.3705 176.6555 56.69 -63.7643 57.5001 -62.4654 177.0803 -61.1561 178.8785 58.4241 59.1636 -61.3497 178.8034 177.1472 56.6339 -63.2129 -63.86 175.6267 55.7799 153.7132 33.6941 -84.0517 -178.6723 56.4003 -59.7169 -57.8477 177.2248 61.1077 59.3523 -65.5752 178.3076 161.8918 -73.6037 60.4575 -74.033 50.4714 -175.4673 42.692 167.1965 -58.7423 -177.4777 -56.1462 60.388 57.8915 179.223 -64.2427 -75.7725 45.559 162.0932 -68.245 52.1326 170.9179 55.3053 175.683 -65.5317 173.1229 -66.4994 52.2858 75.6597 -35.8607 -159.7561 56.3235 177.1764 -66.0492 -63.8717 56.9813 173.7556 -179.579 -58.7261 58.0483 177.3093 58.2707 -59.9079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 C13H32N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16349999999994 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0.3005051 0.1844884 0.1372395 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= 934 934 934 934 934 MxSgAt= 53 MxSgA2= 53. 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= 936 936 936 936 936 MxSgAt= 53 MxSgA2= 53. 1 1.05268814e+01 6.79559253e+00 -7.20849362e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 7 6 6 1 7 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 8 1 1 1 1 8 1 -0.000631739 0.000346269 -0.000583602 0.000441883 -0.000877140 0.000162840 0.000100205 -0.000327978 -0.000046879 -0.000138666 0.000029639 -0.000466120 0.000001950 0.000002463 -0.000026738 -0.000337861 -0.000117305 0.000409805 0.000029554 -0.000022361 -0.000027677 0.000049879 0.000097096 -0.000051424 0.000523355 0.001090697 0.000360080 -0.000088093 -0.000517977 -0.000105214 0.000544630 -0.000280087 0.001122002 -0.000063705 0.000006896 0.000373656 0.000320963 0.000261195 0.000041832 -0.000038145 -0.000057461 -0.000397646 0.000153090 -0.000050967 0.000004351 -0.000712813 -0.000052841 -0.000470272 -0.000222884 0.000135202 0.000031174 0.000034112 0.000214192 0.000079715 0.000030475 -0.000048633 0.000054701 -0.000149297 0.000191966 -0.000085201 0.000043552 -0.000062759 -0.000046234 -0.000014671 -0.000024361 -0.000044163 0.000015213 -0.000033919 -0.000018943 -0.000040436 -0.000089535 0.000030497 0.000007034 0.000055861 -0.000051910 0.000330603 0.000013078 -0.000170011 -0.000122458 0.000010862 0.000038818 -0.000000250 0.000007993 -0.000027098 -0.000028064 -0.000019184 -0.000042533 0.000197210 0.000102282 0.000026477 -0.000101083 0.000005503 0.000017333 -0.000085450 -0.000086663 -0.000034751 -0.000017119 -0.000006871 0.000034831 0.000062659 -0.000018387 -0.000009595 0.000117073 -0.000087876 -0.000017295 0.000055315 0.000093262 -0.000012184 0.000015673 -0.000033715 -0.000001813 0.000042559 -0.000002755 -0.000004954 -0.000030176 -0.000061713 0.000026699 -0.000025918 0.000014617 -0.000075928 -0.000116568 -0.000007240 0.000005275 -0.000028529 0.000046712 -0.000070565 -0.000024217 0.000025926 -0.000001504 0.000044352 -0.000016391 0.000005842 -0.000082638 0.000156087 0.000058410 0.000194691 0.000005388 0.000100622 -0.000067027 -0.000008010 -0.000057360 -0.000003736 0.000008877 0.000016268 -0.000035077 -0.000028625 -0.000028057 -0.000099002 -0.000085550 -0.000100401 -0.000064339 0.000029308 0.000026627 -0.000045237 0.000131050 0.000048559 0.000059169 -0.000056118 -0.000000342 0.001122002 0.000223851 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1034.76935446577 -1034.76935490492 -0.000000439142 -1034.76935490245 0.000000002467 -1034.76935490693 -0.000000004484 -1034.76935490765 -0.000000000716 -1034.76935490769 -0.000000000044 -1034.76935491 6 1.030399878558e+03 -6.289792155269e+03 2.287715029356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762116210 LenY= 14761216558 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) PT316521.100S 2025-06-23T00:52:10.000 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 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H 0.364118 -0.762851 -0.051180 0.013085 0.105502 -0.741084 0.087579 0.086614 0.371632 -0.625378 0.041050 0.034682 0.074262 0.081766 0.160482 0.101197 0.118101 -0.135323 -0.217413 -0.193514 0.126804 0.121841 0.125130 0.148344 0.145531 0.039470 0.143779 0.129170 0.122483 0.380358 -0.668613 0.117703 0.099562 0.029926 0.052826 -0.298338 0.050483 0.067568 0.002729 -0.210138 0.124477 0.083502 0.059695 0.084096 0.105926 0.100778 -0.622405 0.052441 0.060170 0.371254 0.288850 -0.716506 0.367775 -0.00000 -18.96775 -18.95510 -18.94331 -18.94304 -14.30498 -14.17774 -14.13375 -14.12506 -10.10026 -10.09913 -10.09252 -10.09068 -10.09011 -10.08991 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0.20808 0.21678 0.22039 0.22448 0.23599 0.24052 0.24732 0.24966 0.25774 0.25966 0.26620 0.26785 0.27398 0.27503 0.27857 0.28175 0.28296 0.29089 0.29978 0.30180 0.30421 0.31353 0.31743 0.32269 0.32593 0.33276 0.33611 0.34321 0.34438 0.34986 0.35301 0.35398 0.35620 0.36048 0.36245 0.37014 0.37539 0.37821 0.37922 0.38512 0.39055 0.39444 0.39552 0.39775 0.40131 0.40251 0.40443 0.40813 0.41156 0.41236 0.41429 0.42061 0.42417 0.43065 0.43238 0.43669 0.43845 0.44180 0.44388 0.44691 0.45131 0.45494 0.46006 0.46378 0.46651 0.47025 0.47315 0.47662 0.47895 0.48566 0.48760 0.49112 0.49248 0.49691 0.50026 0.50417 0.50892 0.51480 0.52571 0.52780 0.53111 0.54075 0.54545 0.54629 0.55508 0.56162 0.56303 0.56557 0.57490 0.58296 0.58748 0.59770 0.60165 0.60679 0.61492 0.62259 0.63391 0.64234 0.64426 0.65004 0.65468 0.66130 0.67195 0.68199 0.68325 0.68584 0.69400 0.69805 0.70554 0.70765 0.71879 0.72545 0.73266 0.74143 0.75193 0.75750 0.76498 0.77136 0.77891 0.78753 0.79724 0.80981 0.81984 0.82613 0.83142 0.83419 0.83812 0.85014 0.85518 0.85628 0.86775 0.87301 0.87636 0.87904 0.88144 0.89275 0.89595 0.91121 0.91643 0.92281 0.92747 0.93349 0.94225 0.94717 0.95631 0.96726 0.97958 0.98545 0.98754 1.00451 1.01140 1.01484 1.01663 1.03102 1.04351 1.05631 1.06095 1.06531 1.07692 1.07925 1.08930 1.09009 1.10503 1.10634 1.11269 1.11853 1.12558 1.14062 1.14679 1.15610 1.16416 1.17287 1.17742 1.18301 1.19193 1.19978 1.20260 1.20989 1.21379 1.22248 1.22341 1.23759 1.25887 1.27551 1.28408 1.29942 1.30741 1.31689 1.33376 1.33706 1.36409 1.37599 1.38913 1.39642 1.40182 1.41238 1.41720 1.42034 1.42888 1.43244 1.43446 1.44780 1.45094 1.46016 1.46774 1.47906 1.48147 1.48839 1.49211 1.50288 1.51005 1.51686 1.52712 1.52905 1.53391 1.53468 1.53938 1.54358 1.54832 1.55422 1.55855 1.56137 1.56887 1.57444 1.57770 1.58301 1.58819 1.58992 1.59134 1.60588 1.61383 1.61686 1.62229 1.62404 1.63002 1.63420 1.63641 1.63890 1.64507 1.64953 1.65893 1.66118 1.66962 1.67799 1.68427 1.69458 1.69728 1.71317 1.72276 1.72676 1.73263 1.74386 1.74885 1.75754 1.76370 1.77047 1.77951 1.78542 1.80404 1.80539 1.81432 1.83723 1.84000 1.84275 1.85612 1.86066 1.87231 1.87589 1.88427 1.89454 1.89663 1.90610 1.91079 1.92106 1.93344 1.93853 1.95279 1.96638 1.96906 1.97883 1.98153 1.99306 2.00015 2.01108 2.01600 2.02331 2.03357 2.04853 2.05162 2.05619 2.07332 2.07634 2.08889 2.10135 2.10289 2.10982 2.11297 2.13278 2.13834 2.14044 2.15010 2.15893 2.16467 2.16791 2.17865 2.18520 2.19394 2.20191 2.20490 2.22043 2.23216 2.23618 2.24115 2.24756 2.25623 2.26519 2.26973 2.28068 2.29175 2.30199 2.30756 2.31165 2.31418 2.32914 2.33371 2.33850 2.34658 2.36007 2.36984 2.37265 2.38506 2.38890 2.39078 2.39685 2.40049 2.40809 2.42043 2.42327 2.42782 2.43330 2.43441 2.44540 2.44622 2.44852 2.45774 2.46679 2.47217 2.47846 2.48377 2.49980 2.51234 2.51465 2.51893 2.52868 2.53117 2.53437 2.54801 2.55591 2.56204 2.56729 2.57129 2.57664 2.58326 2.59119 2.59344 2.60033 2.60546 2.60763 2.61297 2.62515 2.63606 2.64022 2.64739 2.65848 2.66042 2.66692 2.66949 2.67219 2.68161 2.69746 2.70690 2.71717 2.71983 2.72368 2.73364 2.74298 2.74911 2.75504 2.76127 2.76683 2.77670 2.78175 2.79143 2.79306 2.80205 2.81284 2.82374 2.82524 2.83466 2.83974 2.85180 2.85850 2.86554 2.87661 2.88935 2.89166 2.89849 2.90558 2.91146 2.91237 2.92210 2.92267 2.94107 2.94465 2.95998 2.96202 2.97266 2.97345 2.98252 2.99012 2.99551 3.01215 3.01382 3.01504 3.02188 3.02683 3.03043 3.04236 3.05112 3.05767 3.06326 3.07600 3.07828 3.08376 3.11092 3.11242 3.12096 3.12460 3.13663 3.15245 3.15687 3.16136 3.17097 3.18182 3.18353 3.18526 3.19122 3.19296 3.20173 3.20489 3.21315 3.21654 3.22766 3.23077 3.25040 3.25713 3.26075 3.27678 3.28045 3.29031 3.31005 3.32430 3.32636 3.32994 3.33802 3.34091 3.34442 3.34731 3.36229 3.36886 3.37572 3.38388 3.39060 3.39886 3.40484 3.40934 3.41766 3.41988 3.42062 3.42722 3.44127 3.45258 3.45502 3.45801 3.47117 3.47573 3.48576 3.49401 3.49807 3.50369 3.50728 3.51062 3.51863 3.53014 3.53189 3.54368 3.55514 3.55636 3.55825 3.56923 3.58087 3.58391 3.59265 3.59413 3.60102 3.60403 3.61241 3.63105 3.64156 3.64737 3.65496 3.67401 3.67735 3.68204 3.70554 3.70908 3.72203 3.72385 3.73541 3.73805 3.74601 3.76020 3.77295 3.79403 3.80081 3.81071 3.81305 3.83254 3.84733 3.86855 3.87589 3.87909 3.90233 3.90748 3.92078 3.92622 3.93590 3.94103 3.95310 3.95563 3.96881 3.99409 4.00184 4.00988 4.03964 4.05018 4.06394 4.07435 4.08625 4.09215 4.10078 4.11062 4.12290 4.14945 4.16355 4.16695 4.18838 4.19848 4.21100 4.22990 4.23798 4.24830 4.25374 4.26338 4.29232 4.29672 4.30763 4.32505 4.34167 4.34288 4.35587 4.36857 4.37441 4.38173 4.39725 4.41643 4.42365 4.43759 4.45288 4.47168 4.48206 4.49389 4.50319 4.51365 4.54268 4.56141 4.58560 4.64439 4.65414 4.66747 4.67815 4.69698 4.77996 4.78981 4.79935 4.84226 4.86861 4.89614 4.90734 4.95729 4.96840 4.97618 4.97954 4.98647 5.09981 5.14207 5.16550 5.21841 5.23241 5.25206 5.25663 5.28328 5.31816 5.33281 5.34050 5.35067 5.36235 5.36596 5.36807 5.37781 5.39425 5.39729 5.40335 5.40835 5.41266 5.42956 5.43458 5.45088 5.46400 5.46921 5.48860 5.50447 5.52480 5.53010 5.53198 5.54508 5.55054 5.56023 5.56844 5.57290 5.58629 5.59129 5.59970 5.61036 5.62975 5.63493 5.66034 5.68521 5.73880 5.78410 5.79056 5.80353 5.85440 5.86766 5.87518 5.88601 5.90253 5.90548 5.91360 5.92960 5.96425 6.01122 6.05105 6.05779 6.07307 6.10066 6.11009 6.21143 6.24088 6.39982 6.42744 6.47319 6.50729 6.51072 6.55943 6.60451 6.62679 6.65973 6.66370 6.86525 6.87986 6.88733 6.90413 6.92219 6.93105 7.11630 7.13477 7.20995 7.21096 7.30173 7.33909 7.39500 7.42525 22.51190 22.52342 22.53328 22.58161 22.58359 22.59584 22.61240 22.63467 22.64597 22.67283 22.74939 22.94927 22.96419 32.36513 32.54284 32.72582 32.77944 43.95772 44.04091 44.13314 44.22842 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 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H 0.335909 -0.751037 -0.024637 -0.017043 0.106523 -0.728826 0.086677 0.088074 0.367002 -0.625890 0.053208 0.040692 0.070103 0.082663 0.155507 0.103044 0.118889 -0.135222 -0.240070 -0.176289 0.126672 0.122785 0.125171 0.146594 0.142592 0.071220 0.138619 0.128847 0.119536 0.385414 -0.676560 0.103529 0.094105 0.031706 0.057475 -0.300048 0.053385 0.071004 0.002551 -0.197628 0.129067 0.081721 0.059614 0.083162 0.102980 0.097707 -0.625074 0.052541 0.058978 0.371321 0.286037 -0.722893 0.368596 -0.00000 8.54036187e+00 7.97531527e+00 -5.21602258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 21.7074 20.2712 -1.3258 29.7303 -167.2871 -98.2276 -134.4405 -23.1141 10.1718 -0.2289 -33.9687 35.0908 -1.1221 -23.1141 10.1718 -0.2289 591.3489 274.6293 6.5286 74.5171 105.5630 -24.9830 41.2649 35.1117 9.4338 -7.7023 -7561.3223 -2989.2687 -1091.8350 -492.7610 607.8003 -150.4896 -74.5923 69.5340 9.2903 -1677.1975 -1194.6231 -758.0892 111.0076 35.6966 0.0107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1034.7693549 5.559E-9 4.966E-6 -23.0688769,26.2061572,-3.1372803,16.9611704,10.1490781,-2.6524501 C01 [X(C13H32N4O4)] -8.4477598 7.9544474 1.4756773 -0.000004120 -0.000000516 0.000012439 0.000013545 -0.000002767 0.000008241 -0.000004417 0.000006934 0.000005873 0.000002640 -0.000006663 0.000011689 0.000004890 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AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;2;6;15;36;10;31;47;52;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:53nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8996,-1.4302,-.3773;2.5696,-1.6421,-.3489;2.2291,-1.6742,-1.6772;3.365,-1.4805,-2.4269;1.2075,-1.8361,-1.9954;4.4401,-1.3223,-1.5933;3.4726,-1.4497,-3.5026;4.4833,-1.3479,.5314;1.8288,-.1745,.5968;1.5054,.7109,.8757;1.5177,1.5203,-.2801;.9032,2.8594,.0259;2.5441,1.7065,-.6196;1.0039,1.0291,-1.1166;-.6091,2.9308,-.1011;1.1357,3.1504,1.0497;1.2809,3.6267,-.6458;-1.0572,4.2368,.4633;-1.2745,1.8227,.6461;-1.0067,2.8742,-1.5383;-.8083,4.2652,1.5199;-2.1314,4.3227,.3278;-.547,5.0376,-.0643;-2.3496,1.9623,.567;-.9604,1.8648,1.685;-.9893,.8739,.2028;-.6441,1.9514,-1.9785;-.5764,3.7311,-2.0488;-2.091,2.9055,-1.5978;1.3139,-2.5508,.6408;.4712,-2.9443,.9711;-.4977,-1.9191,.881;-1.8639,-2.5481,.7315;-.2986,-1.2761,.0136;-.4574,-1.2708,1.7667;-2.9274,-1.552,.5997;-2.0557,-3.2351,1.5716;-1.8621,-3.1566,-.1762;-4.1278,-2.1757,.0382;-3.2092,-.8908,1.8656;-5.2709,-1.225,-.1972;-3.8397,-2.6354,-.9107;-4.497,-2.9855,.6874;-3.6686,-1.5718,2.5977;-2.2925,-.501,2.3016;-3.8837,-.0488,1.7174;-4.8434,-.1624,-1.0422;-6.0872,-1.7885,-.6616;-5.657,-.8298,.7487;-5.6034,.4049,-1.2098;-2.3041,-.696,-1.0028;-2.0779,-.47,-1.9329;-2.9446,-.2382,-2.2893; Gaussian 16 GINC-C0094 OSASU81 Checking optimization ES64L-G16RevC.02 153 C1[X(C13H32N4O4)] 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 0 276.16349999999994 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;2;6;15;36;10;31;47;52;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:53nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.422,-1.3073,-.3673;-3.0991,-1.5113,-.2154;-2.9368,-1.5131,1.1466;-4.1624,-1.3109,1.7355;-1.9656,-1.6618,1.6001;-5.1186,-1.1772,.7642;-4.4112,-1.2581,2.7867;-4.8809,-1.2479,-1.3466;-2.2452,-.0593,-1.0869;-1.891,.8221,-1.3399;-2.0586,1.6556,-.2138;-1.4138,2.9918,-.4652;-3.1215,1.8423,-.0167;-1.6579,1.1855,.6937;.0682,3.0756,-.1414;-1.5103,3.2597,-1.5167;-1.8797,3.7708,.134;.5822,4.3722,-.6701;.8303,1.9562,-.77;.2729,3.0519,1.3366;.4749,4.3767,-1.7507;1.6289,4.4678,-.396;.0041,5.1807,-.2319;1.8851,2.1043,-.5529;.6559,1.9743,-1.8419;.4925,1.0152,-.3476;-.1414,2.1363,1.745;-.2241,3.9166,1.7671;1.3396,3.0914,1.5378;-1.7207,-2.4326,-1.0109;-.8403,-2.8276,-1.2185;.1045,-1.7946,-1.0237;1.4414,-2.4116,-.6818;-.2095,-1.1347,-.2044;.1792,-1.1654,-1.921;2.4746,-1.4061,-.4325;1.7448,-3.1149,-1.474;1.3219,-3.0007,.2308;3.5926,-2.0101,.2957;2.9187,-.77,-1.6643;4.6912,-1.0474,.6591;3.1835,-2.4515,1.2081;4.0471,-2.8311,-.2813;3.4731,-1.4634,-2.3145;2.0662,-.3954,-2.2258;3.5647,.0792,-1.4469;4.1522,.03,1.4171;5.4411,-1.5958,1.2393;5.1974,-.6698,-.236;4.8814,.6057,1.671;1.6422,-.5205,1.0547;1.2945,-.2764,1.9418;2.1056,-.0315,2.4042; 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 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 1 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 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 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 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 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 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 3 3 4 4 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 32 32 32 33 33 33 36 36 36 39 39 39 40 40 40 41 41 41 47 51 52 2 6 8 3 9 30 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 51 41 42 43 44 45 46 47 48 49 50 52 53 1.3471 1.3351 1.0832 1.3717 1.8965 1.8389 1.3747 1.0822 1.3696 1.0815 0.983 1.411 1.5048 1.097 1.0978 1.5193 1.0894 1.0876 1.4916 1.493 1.4923 1.0859 1.0862 1.0863 1.087 1.0862 1.0854 1.0847 1.0863 1.0863 0.987 1.4134 1.5115 1.0979 1.0984 1.4631 1.102 1.0928 1.4646 1.4557 1.9207 1.5053 1.093 1.1016 1.1003 1.0874 1.089 1.4233 1.0952 1.0955 0.9631 0.9835 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 1 3 3 9 2 2 4 3 3 6 1 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 30 31 31 31 33 33 34 32 32 32 36 36 37 33 33 33 39 39 40 36 36 36 41 41 42 36 36 36 44 44 45 39 39 39 47 47 48 41 36 51 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 47 51 52 6 8 8 3 9 30 9 30 30 4 5 5 6 7 7 4 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 51 40 51 51 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 52 53 115.5696 121.7587 122.6706 103.2005 105.9284 139.7476 113.8304 109.8847 81.2173 108.6464 121.5029 129.85 109.4482 128.9532 121.5981 103.1352 106.3453 109.8967 111.0434 111.3103 107.0977 111.2188 106.1425 115.5529 109.9757 111.1253 106.1721 105.1245 108.5297 107.9703 111.5238 110.1191 109.063 108.5185 109.5773 108.8004 108.6141 108.7049 110.2375 110.2241 110.2134 108.0025 108.7246 109.1038 110.5282 110.0274 110.3972 109.5117 108.4896 108.5139 110.3623 109.6313 110.2957 105.9482 108.9066 110.5446 110.58 109.2374 111.0089 106.5446 112.4915 109.9602 108.2022 111.5076 107.7837 106.6442 109.8954 111.8146 98.2065 111.596 97.8123 125.8718 114.418 107.2127 111.2115 109.2652 107.5745 106.9027 112.2333 110.3801 110.6559 107.8802 108.09 107.429 109.65 107.8993 111.126 110.8696 110.4355 106.8034 107.8255 165.021 101.4132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A94 A95 A96 A97 2 2 2 2 9 30 9 30 10 31 10 31 32 14 32 14 -1 -1 -2 -2 188.4919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.2168 192.2914 168.0882 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 6 6 6 8 8 8 2 8 1 1 9 9 30 30 1 3 30 1 3 9 2 2 5 5 3 7 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 30 30 30 31 31 31 34 34 34 35 35 35 32 32 32 37 37 37 38 38 38 33 33 33 40 40 40 51 51 51 33 33 33 39 39 39 51 51 51 33 39 40 36 36 36 42 42 42 43 43 43 39 48 49 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 41 41 41 51 2 2 2 2 2 2 6 6 3 3 3 3 3 3 10 10 10 31 31 31 4 4 4 4 6 6 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 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 51 51 51 41 41 41 41 41 41 41 41 41 47 47 47 52 3 9 30 3 9 30 4 4 4 5 4 5 4 5 11 11 11 32 32 32 6 7 6 7 1 1 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 33 34 35 36 37 38 36 37 38 36 37 38 39 40 51 39 40 51 39 40 51 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 52 52 52 47 48 49 47 48 49 47 48 49 50 50 50 53 0.0849 -119.8163 144.9421 179.7165 59.8152 -35.4263 -0.1033 -179.7312 -0.0286 179.7063 114.2866 -65.9785 -156.7302 23.0046 81.3146 -28.777 -138.3235 141.6803 -74.6472 37.6004 -0.0317 179.7122 -179.7372 0.0066 0.0778 -179.6883 174.2612 -67.428 50.5958 -85.9417 34.2086 154.4037 153.3375 -86.5122 33.6829 37.7771 157.9274 -81.8775 170.2045 50.4017 -71.4742 48.0021 -71.8007 166.3234 -66.9047 173.2925 51.4166 -63.083 176.9012 56.9702 58.2603 -61.7555 178.3135 177.5763 57.5605 -62.3705 176.6555 56.69 -63.7643 57.5001 -62.4654 177.0803 -61.1561 178.8785 58.4241 59.1636 -61.3497 178.8034 177.1472 56.6339 -63.2129 -63.86 175.6267 55.7799 153.7132 33.6941 -84.0517 -178.6723 56.4003 -59.7169 -57.8477 177.2248 61.1077 59.3523 -65.5752 178.3076 161.8918 -73.6037 60.4575 -74.033 50.4714 -175.4673 42.692 167.1965 -58.7423 -177.4777 -56.1462 60.388 57.8915 179.223 -64.2427 -75.7725 45.559 162.0932 -68.245 52.1326 170.9179 55.3053 175.683 -65.5317 173.1229 -66.4994 52.2858 75.6597 -35.8607 -159.7561 56.3235 177.1764 -66.0492 -63.8717 56.9813 173.7556 -179.579 -58.7261 58.0483 177.3093 58.2707 -59.9079 74.5614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00081 0.00159 0.00215 0.00239 0.00284 0.00306 0.00357 0.00362 0.00421 0.00485 0.00531 0.00554 0.00588 0.00628 0.00698 0.00835 0.00917 0.01016 0.01133 0.01306 0.01384 0.01533 0.01581 0.01672 0.01839 0.02217 0.02332 0.02513 0.02666 0.02863 0.03679 0.03917 0.03968 0.04062 0.04209 0.04512 0.04542 0.04573 0.04592 0.04625 0.04640 0.04656 0.04693 0.04820 0.04865 0.04922 0.04975 0.05117 0.05147 0.05213 0.05248 0.05488 0.06125 0.06205 0.06324 0.07177 0.07321 0.07470 0.07760 0.09767 0.09943 0.10226 0.10289 0.10462 0.10552 0.11002 0.11543 0.11887 0.12163 0.12484 0.12538 0.12578 0.12698 0.13501 0.13645 0.13919 0.14132 0.14441 0.14585 0.15672 0.15856 0.16253 0.16776 0.16903 0.17233 0.17496 0.17865 0.18177 0.18401 0.18644 0.19455 0.19801 0.21406 0.23038 0.23615 0.24354 0.25313 0.25707 0.26479 0.28136 0.28772 0.29375 0.29804 0.30036 0.30521 0.30964 0.31323 0.31867 0.31961 0.32095 0.32192 0.32300 0.32335 0.32792 0.32798 0.33263 0.33716 0.33788 0.34040 0.34698 0.34743 0.34944 0.35171 0.35302 0.35392 0.35419 0.35438 0.35516 0.35537 0.35564 0.35592 0.35606 0.35936 0.36053 0.36387 0.37332 0.37881 0.38646 0.40098 0.41111 0.41619 0.42838 0.43815 0.45277 0.45757 0.45972 0.47434 0.51969 0.52246 0.53752 0.78257 1.80475 Angle between quadratic step and forces= 78.07 degrees. 1 2 0.00031473 0.00000048 0.00000030 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 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1.85956 1.96334 1.91914 1.88851 1.94619 1.88119 1.86127 1.91806 1.95154 1.71401 1.94775 1.70700 2.19696 1.99700 1.87122 1.94102 1.90699 1.87754 1.86579 1.95885 1.92649 1.93134 1.88284 1.88651 1.87499 1.91373 1.88323 1.93953 1.93504 1.92744 1.86408 1.88191 2.87980 1.77001 3.28984 2.91833 3.35623 2.93358 0.00145 -2.09111 2.52959 3.13659 1.04403 -0.61845 -0.00179 -3.13687 -0.00046 3.13640 1.99483 -1.15149 -2.73552 0.40134 1.41899 -0.50246 -2.41414 2.47303 -1.30270 0.65623 -0.00059 3.13657 -3.13693 0.00023 0.00137 -3.13617 3.04141 -1.17687 0.88303 -1.49983 0.59721 2.69497 2.67638 -1.50977 0.58799 0.65949 2.75653 -1.42889 2.97062 0.87966 -1.24747 0.83776 -1.25320 2.90286 -1.16773 3.02450 0.89737 -1.10109 3.08742 0.99424 1.01675 -1.07793 3.11207 3.09919 1.00451 -1.08867 3.08313 0.98936 -1.11296 1.00345 -1.09032 3.09055 -1.06746 3.12195 1.01963 1.03241 -1.07093 3.12053 3.09164 0.98830 -1.10342 -1.11475 3.06510 0.97338 2.68333 0.58860 -1.46647 -3.11867 0.98413 -1.04248 -1.00989 3.09290 1.06630 1.03565 -1.14474 3.11184 2.82535 -1.28476 1.05514 -1.29235 0.88073 -3.06255 0.74488 2.91796 -1.02533 -3.09744 -0.97985 1.05405 1.01048 3.12807 -1.12121 -1.32242 0.79517 2.82907 -1.19164 0.90932 2.98253 0.96479 3.06574 -1.14423 3.02098 -1.16125 0.91197 1.31861 -0.62779 -2.79013 0.98333 3.09261 -1.15244 -1.11446 0.99482 3.03295 -3.13390 -1.02462 1.01351 3.09388 1.01625 -1.04635 1.30306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001192 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.810993e-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 1 1 1 2 2 2 3 3 4 4 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 32 32 32 33 33 33 36 36 36 39 39 39 40 40 40 41 41 41 47 51 52 2 6 8 3 9 30 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 51 41 42 43 44 45 46 47 48 49 50 52 53 1.3471 1.3351 1.0832 1.3717 1.8965 1.8389 1.3747 1.0822 1.3696 1.0815 0.983 1.411 1.5048 1.097 1.0978 1.5193 1.0894 1.0876 1.4916 1.493 1.4923 1.0859 1.0862 1.0863 1.087 1.0862 1.0854 1.0847 1.0863 1.0863 0.987 1.4134 1.5115 1.0979 1.0984 1.4631 1.102 1.0928 1.4646 1.4557 1.9207 1.5053 1.093 1.1016 1.1003 1.0874 1.089 1.4233 1.0952 1.0955 0.9631 0.9835 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 1 3 3 9 2 2 4 3 3 6 1 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 30 31 31 31 33 33 34 32 32 32 36 36 37 33 33 33 39 39 40 36 36 36 41 41 42 36 36 36 44 44 45 39 39 39 47 47 48 41 36 51 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 47 51 52 6 8 8 3 9 30 9 30 30 4 5 5 6 7 7 4 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 51 40 51 51 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 52 53 115.5696 121.7587 122.6706 103.2005 105.9284 139.7476 113.8304 109.8847 81.2173 108.6464 121.5029 129.85 109.4482 128.9532 121.5981 103.1352 106.3453 109.8967 111.0434 111.3103 107.0977 111.2188 106.1425 115.5529 109.9757 111.1253 106.1721 105.1245 108.5297 107.9703 111.5238 110.1191 109.063 108.5185 109.5773 108.8004 108.6141 108.7049 110.2375 110.2241 110.2134 108.0025 108.7246 109.1038 110.5282 110.0274 110.3972 109.5117 108.4896 108.5139 110.3623 109.6313 110.2957 105.9482 108.9066 110.5446 110.58 109.2374 111.0089 106.5446 112.4915 109.9602 108.2022 111.5076 107.7837 106.6442 109.8954 111.8146 98.2065 111.596 97.8123 125.8718 114.418 107.2127 111.2115 109.2652 107.5745 106.9027 112.2333 110.3801 110.6559 107.8802 108.09 107.429 109.65 107.8993 111.126 110.8696 110.4355 106.8034 107.8255 165.021 101.4132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A94 A95 A96 2 2 2 9 30 9 10 31 10 32 14 32 -1 -1 -2 188.4919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.2168 192.2914 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 6 6 6 8 8 8 2 8 1 1 9 9 30 30 1 3 30 1 3 9 2 2 5 5 3 7 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 30 30 30 31 31 31 34 34 34 35 35 35 32 32 32 37 37 37 38 38 38 33 33 33 40 40 40 51 51 51 33 33 33 39 39 39 51 51 51 33 39 40 36 36 36 42 42 42 43 43 43 39 48 49 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 41 41 41 2 2 2 2 2 2 6 6 3 3 3 3 3 3 10 10 10 31 31 31 4 4 4 4 6 6 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 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 51 51 51 41 41 41 41 41 41 41 41 41 47 47 47 3 9 30 3 9 30 4 4 4 5 4 5 4 5 11 11 11 32 32 32 6 7 6 7 1 1 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 33 34 35 36 37 38 36 37 38 36 37 38 39 40 51 39 40 51 39 40 51 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 52 52 52 47 48 49 47 48 49 47 48 49 50 50 50 0.0849 -119.8163 144.9421 179.7165 59.8152 -35.4263 -0.1033 -179.7312 -0.0286 179.7063 114.2866 -65.9785 -156.7302 23.0046 81.3146 -28.777 -138.3235 141.6803 -74.6472 37.6004 -0.0317 179.7122 -179.7372 0.0066 0.0778 -179.6883 174.2612 -67.428 50.5958 -85.9417 34.2086 154.4037 153.3375 -86.5122 33.6829 37.7771 157.9274 -81.8775 170.2045 50.4017 -71.4742 48.0021 -71.8007 166.3234 -66.9047 173.2925 51.4166 -63.083 176.9012 56.9702 58.2603 -61.7555 178.3135 177.5763 57.5605 -62.3705 176.6555 56.69 -63.7643 57.5001 -62.4654 177.0803 -61.1561 178.8785 58.4241 59.1636 -61.3497 178.8034 177.1472 56.6339 -63.2129 -63.86 175.6267 55.7799 153.7132 33.6941 -84.0517 -178.6723 56.4003 -59.7169 -57.8477 177.2248 61.1077 59.3523 -65.5752 178.3076 161.8918 -73.6037 60.4575 -74.033 50.4714 -175.4673 42.692 167.1965 -58.7423 -177.4777 -56.1462 60.388 57.8915 179.223 -64.2427 -75.7725 45.559 162.0932 -68.245 52.1326 170.9179 55.3053 175.683 -65.5317 173.1229 -66.4994 52.2858 75.6597 -35.8607 -159.7561 56.3235 177.1764 -66.0492 -63.8717 56.9813 173.7556 -179.579 -58.7261 58.0483 177.3093 58.2707 -59.9079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 948 A 843 A 843 1327 948 85 85 1936.9078357788 53 53 53 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 C13H32N4O4 C1 1 C1 1 C1 1 0.3005051 0.1844884 0.1372395 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= 936 936 936 936 936 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -1034.76935490774 -1034.76935491 1 1.030399878143e+03 -6.289792165302e+03 2.287715039804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762116210 LenY= 14761216558 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= 53. Will process 54 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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. 16103 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= 750000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 6.44D-14 1.00D-09 XBig12= 1.98D+02 4.05D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 6.44D-14 1.00D-09 XBig12= 4.51D+01 1.41D+00. 159 vectors produced by pass 2 Test12= 6.44D-14 1.00D-09 XBig12= 7.03D-01 1.10D-01. 159 vectors produced by pass 3 Test12= 6.44D-14 1.00D-09 XBig12= 6.82D-03 7.63D-03. 159 vectors produced by pass 4 Test12= 6.44D-14 1.00D-09 XBig12= 4.16D-05 5.00D-04. 157 vectors produced by pass 5 Test12= 6.44D-14 1.00D-09 XBig12= 1.21D-07 2.68D-05. 60 vectors produced by pass 6 Test12= 6.44D-14 1.00D-09 XBig12= 2.70D-10 1.16D-06. 5 vectors produced by pass 7 Test12= 6.44D-14 1.00D-09 XBig12= 3.91D-13 6.37D-08. 3 vectors produced by pass 8 Test12= 6.44D-14 1.00D-09 XBig12= 2.43D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1020 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.193 -0.823 268.243 -3.623 4.015 289.993 344.455 -5.830 291.692 -6.195 5.350 336.692 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT73611.400S 2025-06-23T01:37:37.000 -18.96775 -18.95510 -18.94331 -18.94304 -14.30498 -14.17774 -14.13375 -14.12506 -10.10026 -10.09913 -10.09252 -10.09068 -10.09011 -10.08991 -10.07986 -10.06799 -10.06330 -10.05887 -10.05014 -10.02863 -10.02639 -0.99681 -0.99298 -0.97872 -0.97581 -0.96187 -0.91876 -0.89181 -0.77481 -0.73845 -0.71984 -0.70681 -0.70590 -0.68718 -0.65684 -0.63535 -0.62895 -0.56836 -0.56134 -0.53734 -0.50772 -0.50166 -0.49712 -0.49240 -0.48549 -0.47587 -0.47327 -0.47076 -0.46317 -0.44732 -0.43269 -0.42430 -0.41508 -0.40833 -0.40190 -0.39667 -0.39489 -0.38269 -0.37214 -0.36616 -0.36444 -0.36331 -0.36307 -0.36171 -0.35742 -0.35463 -0.35255 -0.34669 -0.34474 -0.33709 -0.32830 -0.32735 -0.31372 -0.30888 -0.30224 -0.29115 -0.26104 -0.24826 -0.24321 -0.23642 -0.22689 -0.21703 -0.21107 -0.19946 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22.74939 22.94927 22.96419 32.36513 32.54284 32.72582 32.77944 43.95772 44.04091 44.13314 44.22842 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 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H 0.335911 -0.751038 -0.024637 -0.017042 0.106523 -0.728827 0.086677 0.088073 0.367002 -0.625890 0.053208 0.040692 0.070103 0.082663 0.155507 0.103044 0.118889 -0.135222 -0.240069 -0.176288 0.126672 0.122785 0.125171 0.146594 0.142592 0.071220 0.138619 0.128847 0.119536 0.385414 -0.676560 0.103529 0.094104 0.031706 0.057475 -0.300048 0.053385 0.071004 0.002550 -0.197628 0.129068 0.081721 0.059614 0.083162 0.102980 0.097707 -0.625074 0.052541 0.058978 0.371321 0.286037 -0.722893 0.368596 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 31 32 33 36 39 40 41 47 52 C N C C N O C C N C C C O C C N C C C O O 0.423984 -0.751038 0.081886 0.069635 -0.728827 -0.258889 0.205974 0.262625 0.155507 0.239405 0.120337 0.210714 -0.291146 0.192710 0.218494 -0.300048 0.143885 0.086221 0.240587 -0.253753 -0.068261 0.00000 8.54036338e+00 7.97531511e+00 -5.21602370e-01 3.08192636e+02 -8.23305456e-01 2.68242761e+02 -3.62268730e+00 4.01512119e+00 2.89992859e+02 -1.9646 -0.0006 0.0004 0.0008 7.9040 10.5600 22.9581 28.8508 34.2847 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6629 28.6545 34.1494 49.8667 56.8000 59.0623 65.7788 76.5846 83.7884 86.7440 96.8355 101.3340 111.2150 119.5604 121.5538 127.6572 150.1973 158.7787 168.1906 180.9025 183.2633 216.9223 243.0302 247.6508 259.4149 285.1762 288.6728 296.3862 332.1106 335.3228 350.4887 366.8472 378.6668 394.3394 404.1129 415.8857 423.7635 444.6914 466.7726 471.0136 542.1241 596.5418 669.6584 694.4171 704.9793 723.5897 728.4918 733.9956 770.2286 820.0004 823.6824 828.7378 836.0197 874.2560 892.2398 901.5367 921.4221 942.9289 958.9788 961.7748 969.3009 1024.8305 1035.1674 1069.6830 1070.1122 1077.4255 1079.3716 1096.1887 1098.7541 1105.1115 1109.5446 1117.3542 1118.5072 1150.2784 1151.6684 1163.8480 1180.5448 1198.3581 1216.1892 1225.4308 1241.8217 1246.2411 1256.4412 1274.9039 1277.8698 1283.4003 1289.5004 1304.0588 1325.6660 1327.3446 1337.5657 1340.1528 1347.4876 1368.0723 1390.7533 1398.9831 1411.6825 1435.2600 1440.5144 1453.6592 1455.6948 1457.1146 1462.4001 1464.3430 1466.9142 1476.0266 1476.8672 1480.3745 1485.2294 1486.2047 1489.8608 1491.2964 1492.0201 1492.2638 1495.4846 1505.1207 1507.2151 1512.0495 1512.4606 1520.6166 1673.0009 2960.8104 2968.6110 2975.0605 2983.4304 3003.2812 3020.4251 3030.4561 3043.4610 3061.1166 3080.0953 3082.7453 3084.5023 3085.9658 3088.4265 3099.6283 3113.0501 3162.7565 3169.9487 3188.4577 3192.0302 3194.2832 3199.4064 3204.8404 3205.2624 3206.7680 3214.5282 3217.5919 3290.0953 3393.4637 3394.7967 3797.4383 3801.8408 5.8510 4.8551 4.6208 4.9329 4.4505 4.0991 3.7727 4.1425 3.8092 3.5102 5.3408 5.2185 3.7024 3.8248 3.4882 2.5300 4.0677 5.0273 3.3683 3.4161 3.0399 1.6704 1.2112 1.0870 1.8549 2.3295 1.1447 1.1972 1.7468 1.9256 1.5062 2.6392 1.8134 1.7803 1.4168 2.5703 2.3934 2.2300 2.7099 2.1647 2.3348 2.6363 3.2468 1.4790 1.9869 2.8281 1.0486 1.0604 1.2208 1.1546 2.5788 1.4091 1.3542 2.6152 2.3585 2.4630 6.5540 5.0629 2.2233 2.4691 2.4935 1.8617 2.4043 1.7828 2.2608 1.9554 1.2854 1.5980 2.6359 1.7909 1.4782 2.1570 4.2700 1.5382 1.4635 1.7206 7.8876 2.1926 1.3043 1.3596 1.3259 1.6322 1.7545 2.8693 1.7328 1.8001 1.3545 1.3585 1.1302 2.7678 1.1622 1.2120 1.2535 1.2113 1.3033 1.2935 1.2902 1.1401 1.1419 1.0685 1.1955 1.0643 1.5223 1.0506 1.0508 1.1355 1.0885 1.8890 1.0653 1.2045 1.0844 1.0708 2.1388 1.3424 1.1053 1.2707 1.3866 1.1702 1.0971 1.0786 1.0775 1.0692 1.0693 1.0546 1.0569 1.0589 1.0590 1.1027 1.1033 1.1029 1.0319 1.0950 1.0928 1.0314 1.0337 1.0614 1.0806 1.1022 1.1076 1.0919 1.0867 1.1076 1.1085 1.1082 1.1081 1.1076 1.1070 1.1040 1.0714 1.0686 1.0644 1.0653 1.0665 0.0018 0.0023 0.0032 0.0072 0.0085 0.0084 0.0096 0.0143 0.0158 0.0156 0.0295 0.0316 0.0270 0.0322 0.0304 0.0243 0.0541 0.0747 0.0561 0.0659 0.0602 0.0463 0.0421 0.0393 0.0735 0.1116 0.0562 0.0620 0.1135 0.1276 0.1090 0.2093 0.1532 0.1631 0.1363 0.2619 0.2532 0.2598 0.3479 0.2829 0.4043 0.5527 0.8578 0.4202 0.5818 0.8724 0.3279 0.3366 0.4267 0.4574 1.0308 0.5702 0.5576 1.1777 1.1062 1.1795 3.2785 2.6522 1.2047 1.3457 1.3803 1.1520 1.5180 1.2019 1.5253 1.3374 0.8824 1.1313 1.8749 1.2887 1.0722 1.5867 3.1474 1.1991 1.1436 1.3732 6.4768 1.8552 1.1366 1.2029 1.2047 1.4936 1.6319 2.7478 1.6672 1.7469 1.3270 1.3612 1.1702 2.8731 1.2250 1.2825 1.3410 1.3358 1.4852 1.4916 1.5149 1.3837 1.3960 1.3303 1.4926 1.3313 1.9182 1.3273 1.3323 1.4575 1.3988 2.4391 1.3846 1.5675 1.4182 1.4031 2.8052 1.7612 1.4564 1.6960 1.8559 1.5763 1.4787 1.4695 1.7769 5.5225 5.5518 5.4997 5.5429 5.6275 5.6922 5.9667 6.0210 6.0888 5.7681 6.1311 6.1259 5.7872 5.8091 6.0082 6.1698 6.4962 6.5573 6.5401 6.5235 6.6584 6.6853 6.7060 6.7072 6.7105 6.7398 6.7342 6.8330 7.2502 7.2271 9.0509 9.0820 1.8730 5.0288 2.3538 5.4573 2.1094 4.0217 4.0185 0.6329 0.7156 2.7796 6.1441 3.8356 3.6877 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