Gaussian 16 GINC-C0261 OSASU81 Checking optimization ES64L-G16RevC.02 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 56 56 96 96 936 (5D, 7F) def2TZVP 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] RM06L def2TZVP FTS #pguess=read geom=checkpoint opt=(TS,calcfc,noeigen,NoFreeze) freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) scf=xqc 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999999 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;31;32;38;39;40;50;2;6;14;35;9;30;46;51;52;54;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;53;55;56/rA:56nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0C0O0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.056,.4365,.2373;3.0035,.4453,-.5992;3.3922,-.316,-1.6643;4.6757,-.7419,-1.4181;2.7339,-.4949,-2.5021;5.0986,-.2605,-.2072;5.3147,-1.3515,-2.0406;4.041,.9542,1.1868;.5026,1.1324,-.1581;.1221,2.0642,-1.1059;-.9702,2.9925,-.6263;.9481,2.7456,-1.3776;-.1837,1.6024,-2.0616;-2.3512,2.3817,-.444;-.7146,3.4144,.3459;-1.1159,3.8093,-1.3327;-3.2595,3.4604,.0398;-2.3352,1.279,.563;-2.8754,1.8554,-1.7363;-2.8861,3.8335,.9891;-4.2552,3.0453,.1671;-3.2789,4.2602,-.695;-3.3643,.9871,.7596;-1.8664,1.6436,1.4734;-1.7681,.4466,.1598;-2.2597,1.0214,-2.0597;-2.8566,2.6543,-2.4725;-3.8969,1.5199,-1.5774;3.0749,-2.4187,-.4511;2.4034,-2.995,-.0567;1.274,-2.1842,.237;.0902,-3.0974,.4493;1.0607,-1.4997,-.5895;1.4694,-1.5656,1.1217;-1.1597,-2.3612,.6426;.2857,-3.7812,1.2917;-.0231,-3.7192,-.4421;-2.2936,-3.281,.5203;-1.1677,-1.6634,1.9207;-3.646,-2.6202,.5061;-2.1631,-3.8315,-.4148;-2.2908,-4.0264,1.3314;-1.0242,-2.3512,2.7679;-.3792,-.9143,1.9517;-2.1131,-1.1455,2.068;-3.7373,-1.7346,-.6047;-4.4026,-3.4091,.435;-3.8389,-2.0814,1.4405;-4.6253,-1.3611,-.6104;1.5407,2.3774,1.9976;1.1959,1.5184,2.6969;1.9201,3.2729,1.3652;-1.1809,-1.4782,-1.0894;-1.2507,-1.2878,-2.0515;-2.1998,-1.3921,-2.1942;1.7287,.8285,-.3741; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1880803/Gau-1691378.inp" -scrdir="/tmp/slurmtmp.1880803/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,calcfc,noeigen,NoFreeze) freq m0 1/5=1,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=4,74=-53,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=4/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 12 14 12 12 1 14 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 12 16 16 1 16 1 1 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 12.0000000 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 2 0 0 1 2 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 0 0 0 1 0 1 1 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 3.6000000 5.6000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 2 2 3 3 3 4 4 9 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 25 25 26 29 30 31 31 31 32 32 32 33 35 35 35 38 38 38 39 39 39 40 40 40 46 50 50 50 53 54 2 6 8 3 56 4 5 29 6 7 10 50 56 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 45 53 54 30 31 32 33 34 35 36 37 56 38 39 53 40 41 42 43 44 45 46 47 48 49 51 52 56 54 55 1.3444 1.3305 1.0816 1.3658 1.35 1.3746 1.0804 2.4483 1.37 1.0804 1.3825 2.6972 1.2816 1.5116 1.1047 1.1046 1.5211 1.0902 1.0897 1.4909 1.4934 1.4905 1.0863 1.0863 1.0862 1.0876 1.087 1.0849 1.086 1.0865 1.0868 2.509 2.3686 2.5201 0.9688 1.421 1.5101 1.0941 1.0971 1.4634 1.1024 1.0927 2.4318 1.4652 1.4562 1.9442 1.5053 1.0929 1.1016 1.1006 1.088 1.088 1.4235 1.0954 1.0957 0.9634 1.1601 1.1601 2.8389 0.9832 0.9655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 2 2 6 1 1 3 2 2 2 4 4 5 3 3 6 1 10 10 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 18 18 45 19 3 29 30 30 30 32 32 33 31 31 31 35 35 36 31 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 25 40 9 9 51 52 25 25 35 26 26 53 2 2 9 33 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 6 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 25 25 25 26 29 30 31 31 31 31 31 31 32 32 32 32 32 32 33 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 45 46 50 50 50 50 53 53 53 54 54 54 56 56 56 56 6 8 8 3 56 56 4 5 29 5 29 29 6 7 7 4 50 56 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 45 53 53 54 30 31 32 33 34 33 34 34 35 36 37 36 37 37 56 38 39 53 39 53 53 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 39 49 51 52 56 56 35 54 54 53 55 55 33 50 33 50 114.1467 122.1485 123.7047 104.9952 129.5989 123.8461 107.3843 121.578 93.1782 131.0375 76.4743 99.3858 109.7336 128.5995 121.6633 103.7375 110.0448 107.9109 113.2826 112.2453 112.8045 103.8579 109.342 104.5996 116.5831 110.5617 110.566 105.1544 104.9054 108.6274 107.5452 111.5663 110.9285 108.7825 108.8171 109.1295 108.8247 108.6598 108.915 110.118 110.1479 110.1364 108.0527 108.7678 108.752 110.2882 110.8506 110.0665 109.2631 108.7712 108.2253 110.6736 109.8363 110.0221 97.6033 161.6345 85.3848 158.4046 143.3624 107.1995 107.8854 110.8414 110.2956 109.3736 111.5403 106.9255 112.5757 110.0907 108.0973 111.2605 107.7859 106.7829 118.5915 109.5208 111.2028 96.9008 111.7075 101.6713 124.3452 114.864 107.1687 111.1813 108.6841 107.8368 106.7925 112.0513 110.5482 110.5934 108.2908 107.8504 107.3392 109.7627 107.7557 111.4715 110.6775 110.3816 106.7255 94.5677 107.7551 91.4652 92.6666 96.8514 86.7949 84.3729 109.9468 163.8244 102.0638 72.8329 101.1568 88.4453 110.8954 88.804 125.3203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A114 A115 A116 A117 51 2 51 2 50 56 50 56 52 9 52 9 56 33 56 33 -1 -1 -2 -2 183.6463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2492 181.9571 179.644 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 6 6 8 8 2 8 1 1 1 56 56 56 1 1 3 3 2 2 5 5 29 29 2 4 5 3 7 50 50 50 56 56 56 10 10 10 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 14 14 23 23 24 24 14 27 28 18 53 18 18 45 45 19 19 3 29 29 29 30 30 30 33 33 33 34 34 34 30 32 34 31 31 31 36 36 36 37 37 37 31 31 31 32 32 32 39 39 39 53 53 53 32 32 32 38 38 38 53 53 53 32 32 38 38 39 39 35 35 35 41 41 41 42 42 42 35 43 44 38 47 48 51 51 52 52 25 25 35 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 25 25 25 25 25 25 26 26 29 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 40 40 40 50 50 50 50 53 53 53 53 2 2 2 2 6 6 3 3 3 3 3 3 56 56 56 56 4 4 4 4 4 4 29 29 29 6 6 10 10 10 10 10 10 50 50 56 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 26 26 26 45 45 53 53 53 53 54 54 30 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 35 35 35 35 35 35 35 35 35 56 56 56 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 53 53 53 53 53 53 40 40 40 40 40 40 40 40 40 45 45 45 46 46 46 56 56 56 56 54 54 54 54 3 56 3 56 4 4 4 5 29 4 5 29 33 50 33 50 6 7 6 7 6 7 30 30 30 1 1 11 12 13 11 12 13 51 52 33 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 45 53 45 53 45 53 54 54 54 39 39 35 54 35 54 53 55 31 32 33 34 35 36 37 35 36 37 35 36 37 56 56 56 38 39 53 38 39 53 38 39 53 2 9 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 54 25 54 25 54 46 47 48 46 47 48 46 47 48 25 25 25 49 49 49 2 33 2 33 26 55 26 55 0.5462 166.4539 -179.3448 -13.4371 -0.429 179.4601 -0.4206 179.449 76.396 -167.3653 12.5043 -90.5487 -111.4067 16.0897 52.1431 179.6395 0.1833 -179.1212 -179.6694 1.0261 -88.9251 91.7704 67.5331 174.6558 -55.2024 0.1357 179.497 -62.8026 54.4374 172.3028 -151.6064 -34.3664 83.4991 151.0473 -29.1031 -122.8057 -70.0841 49.9104 170.249 167.8668 -72.1386 48.1999 56.6594 176.654 -63.0075 179.5394 60.3256 -61.573 56.6916 -62.5222 175.5792 -57.7985 -177.0123 61.0891 -60.6308 179.4565 59.4687 60.3479 -59.5648 -179.5526 179.1359 59.2232 -60.7646 171.5562 51.8252 -68.046 53.0795 -66.6515 173.4773 -65.5123 174.7568 54.8856 65.9066 -55.0083 -174.5215 -175.9751 63.11 -56.4032 -57.405 -178.3199 62.1669 -177.0829 -78.7781 -58.4301 39.8748 63.8562 162.161 68.5882 -171.6626 -49.9842 -150.4166 47.8107 -111.7385 60.5237 -11.4768 160.7854 -34.4547 63.6549 -23.7204 163.024 43.2995 -74.9244 -174.907 60.3278 -55.9668 -54.2588 -179.024 64.6814 63.8128 -60.9524 -177.247 -102.3837 138.7868 17.868 166.5111 -69.5402 61.494 -69.3674 54.5814 -174.3845 47.3892 171.338 -57.6279 75.2982 -104.3458 -39.4135 -171.8192 -50.9741 65.3859 64.5284 -174.6265 -58.2665 -70.0831 50.762 167.122 -57.8493 63.045 -178.2142 64.8482 -174.2575 -55.5166 -172.7575 -51.8632 66.8776 -135.278 71.7426 113.0868 -39.8925 -13.6813 -166.6607 60.6973 -178.704 -61.9174 -59.3131 61.2856 178.0722 -174.7295 -54.1308 62.6558 -65.1459 172.0102 55.5258 177.3224 58.5089 -59.4196 -97.9601 5.6267 80.0828 -176.3304 -6.413 -81.017 144.8378 70.2338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 1056 A 936 A 1480 1056 2412.5318342779 56 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 21 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02686 0.00005 0.00027 0.00045 0.00063 0.00073 0.00118 0.00121 0.00164 0.00183 0.00200 0.00240 0.00263 0.00300 0.00334 0.00353 0.00363 0.00384 0.00432 0.00451 0.00468 0.00528 0.00573 0.00595 0.00623 0.00756 0.00822 0.00946 0.01053 0.01163 0.01209 0.01320 0.01389 0.01458 0.01520 0.01681 0.02342 0.02474 0.02600 0.02796 0.02889 0.03053 0.03156 0.03415 0.03537 0.03682 0.03725 0.03867 0.03967 0.03995 0.04102 0.04157 0.04306 0.04369 0.04437 0.04559 0.04651 0.04679 0.04735 0.04773 0.04867 0.05190 0.05249 0.05435 0.05621 0.05818 0.05997 0.06284 0.06611 0.06991 0.07081 0.07212 0.07344 0.07418 0.07558 0.07774 0.07867 0.07920 0.08556 0.08961 0.09272 0.09468 0.09597 0.09838 0.09973 0.10266 0.10602 0.10715 0.11102 0.11454 0.11771 0.12083 0.12409 0.12882 0.13067 0.13467 0.13551 0.13837 0.14452 0.15632 0.16005 0.16614 0.17415 0.17651 0.18104 0.19700 0.20366 0.20797 0.23141 0.24228 0.25773 0.26338 0.27457 0.27744 0.28468 0.29030 0.29260 0.29388 0.29946 0.30245 0.30510 0.30735 0.31470 0.31724 0.32045 0.32122 0.32272 0.32486 0.32836 0.32870 0.33346 0.33828 0.33894 0.34314 0.34318 0.34397 0.35149 0.35258 0.35272 0.35281 0.35343 0.35380 0.35444 0.35482 0.35583 0.35851 0.36372 0.36557 0.36805 0.37409 0.38619 0.39759 0.43496 0.43681 0.44243 0.45751 0.47005 0.51929 0.52183 0.54357 0.95957 1.14753 1.596609558e-09 0.00000000e+00 Linear search 1 2 0.00019028 0.00000005 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 2.54268 2.50712 2.04242 2.58090 2.21282 2.59334 2.04054 4.71661 2.59048 2.04074 2.59092 5.02255 2.54493 2.86454 2.09711 2.09350 2.87700 2.06059 2.05995 2.81634 2.82182 2.81616 2.05266 2.05307 2.05275 2.05542 2.05433 2.05034 2.05195 2.05339 2.05399 4.76903 4.48905 4.75089 1.82932 2.68592 2.85353 2.06718 2.07327 2.76506 2.08326 2.06503 4.60885 2.76828 2.75183 3.67810 2.84473 2.06522 2.08170 2.07983 2.05627 2.05585 2.68975 2.07014 2.07063 1.82042 2.19321 2.19344 5.39653 1.85775 1.82436 1.98224 2.13205 2.16889 1.84298 2.26378 2.16119 1.86573 2.11989 1.61046 2.29756 1.33562 1.74605 1.91789 2.24198 2.12326 1.81589 1.92169 1.90088 1.99598 1.96501 1.97630 1.80064 1.89560 1.81369 2.03415 1.92860 1.93481 1.83336 1.82896 1.89613 1.87894 1.94770 1.93521 1.89867 1.89810 1.90418 1.89987 1.89691 1.90072 1.92157 1.92211 1.92221 1.88513 1.89839 1.89724 1.92425 1.93902 1.91885 1.90716 1.89851 1.88935 1.93111 1.91690 1.92017 1.70369 2.78569 1.48958 2.75934 2.46632 1.87168 1.88451 1.93560 1.92490 1.90553 1.94750 1.86630 1.96175 1.92379 1.88611 1.94261 1.88107 1.86445 2.08159 1.91341 1.94046 1.68347 1.95045 1.78013 2.16978 2.00312 1.87071 1.94143 1.89632 1.88317 1.86386 1.95580 1.92971 1.92990 1.89069 1.88210 1.87289 1.91514 1.88107 1.94562 1.93173 1.92694 1.86240 1.62977 1.88064 1.60662 1.62578 1.69101 1.52900 1.46769 1.93478 2.85515 1.76801 1.26497 1.76666 1.57777 2.00855 1.50532 2.14931 3.22000 3.08309 3.18779 3.16013 0.00945 2.96646 -3.12916 -0.17214 -0.00715 3.13139 -0.00754 3.13117 1.32947 -2.97833 0.16037 -1.64132 -1.96765 0.25541 0.95950 -3.10062 0.00356 -3.12725 -3.13473 0.01764 -1.53706 1.61531 1.21527 3.07991 -0.92297 0.00197 3.13365 -1.07417 0.97376 3.02487 -2.65677 -0.60884 1.44227 2.63719 -0.50898 -2.13795 -1.22633 0.86412 2.96733 2.91686 -1.27588 0.82733 0.99976 3.09021 -1.08976 3.12787 1.04563 -1.08102 0.98702 -1.09522 3.06132 -1.00983 -3.09207 1.06447 -1.05602 3.13417 1.03989 1.05722 -1.03578 -3.13006 3.12926 1.03626 -1.05802 3.00561 0.91709 -1.17196 0.93510 -1.15341 3.04071 -1.13311 3.06155 0.97250 1.14434 -0.96555 -3.05168 -3.07614 1.09715 -0.98898 -1.00757 -3.11746 1.07960 -3.08499 -1.38914 -1.01296 0.68289 1.12194 2.81779 1.23912 -2.95415 -0.83096 -2.65173 0.84409 -1.93674 1.08286 -0.20264 2.81696 -0.63308 1.08326 -0.45308 2.85182 0.76480 -1.29930 -3.02383 1.08128 -0.95031 -0.91790 -3.09598 1.15562 1.14127 -1.03681 -3.06839 -1.72719 2.48161 0.37212 2.91663 -1.20116 1.08032 -1.19886 0.96654 -3.03517 0.84015 3.00555 -0.99616 1.27736 -1.88277 -0.82962 -2.98358 -0.87602 1.15548 1.14005 -3.03557 -1.00407 -1.21365 0.89391 2.92541 -0.99404 1.11709 -3.09436 1.15019 -3.02187 -0.95014 -2.98785 -0.87672 1.19501 -2.35631 1.19951 1.97742 -0.74994 -0.24159 -2.96895 1.06318 -3.11522 -1.07702 -1.03024 1.07455 3.11275 -3.04487 -0.94008 1.09811 -1.15370 2.98564 0.95224 3.10706 1.03324 -1.02490 -1.68377 0.20733 1.41162 -2.98047 -0.12625 -1.42015 2.57261 1.27871 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 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2.68593 2.85353 2.06717 2.07327 2.76505 2.08326 2.06503 4.60833 2.76828 2.75183 3.67819 2.84472 2.06522 2.08170 2.07983 2.05627 2.05584 2.68975 2.07014 2.07063 1.82042 2.19321 2.19344 5.39652 1.85775 1.82436 1.98224 2.13205 2.16888 1.84297 2.26386 2.16110 1.86574 2.11989 1.61055 2.29756 1.33555 1.74605 1.91789 2.24198 2.12326 1.81589 1.92156 1.90086 1.99597 1.96500 1.97629 1.80065 1.89561 1.81369 2.03415 1.92859 1.93482 1.83336 1.82896 1.89613 1.87893 1.94769 1.93523 1.89867 1.89809 1.90418 1.89987 1.89691 1.90071 1.92157 1.92211 1.92221 1.88514 1.89838 1.89725 1.92425 1.93901 1.91885 1.90718 1.89852 1.88935 1.93110 1.91689 1.92017 1.70369 2.78579 1.48966 2.75961 2.46638 1.87166 1.88453 1.93557 1.92490 1.90554 1.94751 1.86630 1.96177 1.92379 1.88611 1.94261 1.88106 1.86446 2.08192 1.91340 1.94046 1.68343 1.95045 1.78016 2.16980 2.00312 1.87071 1.94144 1.89632 1.88318 1.86386 1.95580 1.92972 1.92989 1.89069 1.88210 1.87289 1.91515 1.88107 1.94562 1.93173 1.92693 1.86239 1.62968 1.88063 1.60664 1.62575 1.69102 1.52898 1.46760 1.93491 2.85511 1.76784 1.26496 1.76667 1.57773 2.00850 1.50542 2.14924 3.22000 3.08315 3.18778 3.16013 0.00946 2.96635 -3.12916 -0.17227 -0.00715 3.13139 -0.00755 3.13116 1.32941 -2.97824 0.16047 -1.64128 -1.96751 0.25542 0.95950 -3.10075 0.00357 -3.12724 -3.13474 0.01764 -1.53712 1.61525 1.21501 3.07964 -0.92324 0.00197 3.13365 -1.07424 0.97368 3.02480 -2.65681 -0.60888 1.44223 2.63720 -0.50897 -2.13822 -1.22634 0.86412 2.96732 2.91686 -1.27587 0.82734 0.99975 3.09020 -1.08977 3.12797 1.04574 -1.08092 0.98712 -1.09511 3.06142 -1.00973 -3.09196 1.06456 -1.05596 3.13422 1.03995 1.05726 -1.03575 -3.13002 3.12930 1.03630 -1.05798 3.00558 0.91706 -1.17200 0.93509 -1.15343 3.04069 -1.13312 3.06154 0.97248 1.14448 -0.96542 -3.05155 -3.07601 1.09727 -0.98885 -1.00744 -3.11734 1.07972 -3.08499 -1.38888 -1.01296 0.68315 1.12194 2.81805 1.23861 -2.95464 -0.83147 -2.65164 0.84406 -1.93692 1.08266 -0.20257 2.81701 -0.63252 1.08388 -0.45275 2.85136 0.76433 -1.29975 -3.02376 1.08134 -0.95024 -0.91785 -3.09594 1.15566 1.14133 -1.03676 -3.06834 -1.72720 2.48158 0.37208 2.91669 -1.20110 1.08037 -1.19879 0.96660 -3.03511 0.84022 3.00561 -0.99610 1.27747 -1.88266 -0.82939 -2.98350 -0.87594 1.15556 1.14014 -3.03549 -1.00399 -1.21361 0.89394 2.92545 -0.99389 1.11725 -3.09420 1.15033 -3.02171 -0.94998 -2.98765 -0.87651 1.19523 -2.35642 1.19940 1.97732 -0.75005 -0.24173 -2.96910 1.06322 -3.11518 -1.07699 -1.03020 1.07459 3.11279 -3.04483 -0.94004 1.09815 -1.15374 2.98561 0.95220 3.10692 1.03310 -1.02503 -1.68381 0.20713 1.41159 -2.98064 -0.12635 -1.42022 2.57249 1.27862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000001 0.001008 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.853436e-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 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 2 2 3 3 3 4 4 9 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 25 25 26 29 30 31 31 31 32 32 32 33 35 35 35 38 38 38 39 39 39 40 40 40 46 50 50 50 53 54 2 6 8 3 56 4 5 29 6 7 10 50 56 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 45 53 54 30 31 32 33 34 35 36 37 56 38 39 53 40 41 42 43 44 45 46 47 48 49 51 52 56 54 55 1.3455 1.3267 1.0808 1.3658 1.171 1.3723 1.0798 2.4959 1.3708 1.0799 1.3711 2.6578 1.3467 1.5159 1.1097 1.1078 1.5224 1.0904 1.0901 1.4903 1.4932 1.4902 1.0862 1.0864 1.0863 1.0877 1.0871 1.085 1.0858 1.0866 1.0869 2.5237 2.3755 2.5141 0.968 1.4213 1.51 1.0939 1.0971 1.4632 1.1024 1.0928 2.4389 1.4649 1.4562 1.9464 1.5054 1.0929 1.1016 1.1006 1.0881 1.0879 1.4234 1.0955 1.0957 0.9633 1.1606 1.1607 2.8557 0.9831 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 2 2 6 1 1 3 2 2 2 4 4 5 3 3 6 1 10 10 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 18 18 45 19 3 29 30 30 30 32 32 33 31 31 31 35 35 36 31 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 25 40 9 9 51 52 25 25 35 26 26 53 2 2 9 33 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 6 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 25 25 25 26 29 30 31 31 31 31 31 31 32 32 32 32 32 32 33 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 45 46 50 50 50 50 53 53 53 54 54 54 56 56 56 56 6 8 8 3 56 56 4 5 29 5 29 29 6 7 7 4 50 56 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 45 53 53 54 30 31 32 33 34 33 34 34 35 36 37 36 37 37 56 38 39 53 39 53 53 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 39 49 51 52 56 56 35 54 54 53 55 55 33 50 33 50 113.5738 122.1577 124.2683 105.5951 129.7052 123.8271 106.8985 121.4606 92.2728 131.6406 76.5254 100.0414 109.8873 128.4559 121.654 104.0428 110.1045 108.9121 114.361 112.587 113.2334 103.1692 108.6099 103.9165 116.5482 110.5006 110.8567 105.0437 104.792 108.6403 107.6551 111.5948 110.8792 108.7856 108.7529 109.1015 108.8544 108.6847 108.903 110.0977 110.1288 110.1345 108.0102 108.7696 108.7041 110.2513 111.0977 109.9422 109.2722 108.7766 108.2521 110.6443 109.8305 110.0174 97.6143 159.608 85.3469 158.0986 141.3095 107.2392 107.9747 110.9016 110.2886 109.1789 111.5838 106.9313 112.4002 110.2252 108.0664 111.3036 107.7774 106.8254 119.2666 109.6301 111.1803 96.4559 111.7528 101.9941 124.3191 114.7701 107.1836 111.236 108.6512 107.8978 106.7913 112.0591 110.5643 110.575 108.3284 107.8365 107.3087 109.7296 107.7773 111.4756 110.6801 110.4053 106.7074 93.3792 107.7529 92.0526 93.1505 96.8875 87.6051 84.0926 110.8546 163.5883 101.2996 72.4775 101.2221 90.3998 115.0812 86.2485 123.1464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A114 A115 A116 51 2 51 50 56 50 52 9 52 56 33 56 -1 -1 -2 184.4926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.6483 182.647 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 6 6 8 8 2 8 1 1 1 56 56 56 1 1 3 3 2 2 5 5 29 29 2 4 5 3 7 50 50 50 56 56 56 10 10 10 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 14 14 23 23 24 24 14 27 28 18 53 18 18 45 45 19 19 3 29 29 29 30 30 30 33 33 33 34 34 34 30 32 34 31 31 31 36 36 36 37 37 37 31 31 31 32 32 32 39 39 39 53 53 53 32 32 32 38 38 38 53 53 53 32 32 38 38 39 39 35 35 35 41 41 41 42 42 42 35 43 44 38 47 48 51 51 52 52 25 25 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 25 25 25 25 25 25 26 26 29 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 40 40 40 50 50 50 50 53 53 53 2 2 2 2 6 6 3 3 3 3 3 3 56 56 56 56 4 4 4 4 4 4 29 29 29 6 6 10 10 10 10 10 10 50 50 56 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 26 26 26 45 45 53 53 53 53 54 54 30 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 35 35 35 35 35 35 35 35 35 56 56 56 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 53 53 53 53 53 53 40 40 40 40 40 40 40 40 40 45 45 45 46 46 46 56 56 56 56 54 54 54 3 56 3 56 4 4 4 5 29 4 5 29 33 50 33 50 6 7 6 7 6 7 30 30 30 1 1 11 12 13 11 12 13 51 52 33 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 45 53 45 53 45 53 54 54 54 39 39 35 54 35 54 53 55 31 32 33 34 35 36 37 35 36 37 35 36 37 56 56 56 38 39 53 38 39 53 38 39 53 2 9 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 54 25 54 25 54 46 47 48 46 47 48 46 47 48 25 25 25 49 49 49 2 33 2 33 26 55 26 0.5415 169.9659 -179.2874 -9.8631 -0.4094 179.4153 -0.4319 179.4026 76.1731 -170.6457 9.1888 -94.0407 -112.7382 14.6337 54.9754 -177.6527 0.2041 -179.1784 -179.6069 1.0105 -88.0669 92.5505 69.6299 176.4657 -52.8821 0.1129 179.5449 -61.5454 55.7921 173.3121 -152.2214 -34.8839 82.6361 151.0999 -29.1626 -122.4954 -70.2637 49.5102 170.0155 167.1236 -73.1025 47.4027 57.2821 177.056 -62.4388 179.2137 59.9101 -61.9378 56.5522 -62.7515 175.4007 -57.8592 -177.1628 60.9894 -60.5053 179.5746 59.5814 60.5741 -59.3461 -179.3392 179.2932 59.3731 -60.62 172.2089 52.5456 -67.1485 53.5775 -66.0858 174.2201 -64.9226 175.4141 55.72 65.5659 -55.3221 -174.8482 -176.2501 62.862 -56.6642 -57.7296 -178.6175 61.8563 -176.7566 -79.5916 -58.0384 39.1266 64.2825 161.4475 70.9962 -169.2602 -47.6108 -151.9329 48.3627 -110.9673 62.0431 -11.6103 161.4001 -36.2731 62.0659 -25.9598 163.3974 43.8197 -74.4446 -173.2527 61.9526 -54.4486 -52.5917 -177.3864 66.2123 65.3899 -59.4048 -175.806 -98.9604 142.1856 21.321 167.1105 -68.8212 61.8978 -68.6898 55.3785 -173.9024 48.1371 172.2053 -57.0756 73.1873 -107.8746 -47.5336 -170.9465 -50.1922 66.2044 65.3202 -173.9255 -57.5288 -69.5373 51.2171 167.6137 -56.9543 64.0045 -177.2939 65.9009 -173.1403 -54.4388 -171.1912 -50.2324 68.4692 -135.0065 68.727 113.2978 -42.9686 -13.842 -170.1085 60.9156 -178.4888 -61.7089 -59.0283 61.5673 178.3472 -174.4584 -53.8629 62.9171 -66.1023 171.0648 54.5593 178.0212 59.2003 -58.7222 -96.4729 11.8789 80.8801 -170.7681 -7.2334 -81.3683 147.3997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 C14H32N4O6 C1 1 C1 1 C1 1 0.2314935 0.1711546 0.1233722 -19.02608 -19.02599 -18.96780 -18.95815 -18.94285 -18.90451 -14.29946 -14.17778 -14.16104 -14.13471 -10.20985 -10.09053 -10.09034 -10.09033 -10.08729 -10.08458 -10.08063 -10.08046 -10.06798 -10.06395 -10.06380 -10.05723 -10.04223 -10.03715 -1.11137 -1.07260 -0.99679 -0.98712 -0.97854 -0.96112 -0.93828 -0.92446 -0.89165 -0.79199 -0.72157 -0.72063 -0.70393 -0.70084 -0.68806 -0.67149 -0.63603 -0.61445 -0.56317 -0.55565 -0.53741 -0.52171 -0.51796 -0.51518 -0.48822 -0.48557 -0.48364 -0.47919 -0.47304 -0.46851 -0.46696 -0.46356 -0.46188 -0.45980 -0.44217 -0.43072 -0.41980 -0.41662 -0.40141 -0.39781 -0.39322 -0.38435 -0.38237 -0.37090 -0.36540 -0.36332 -0.36138 -0.36120 -0.35951 -0.35912 -0.35485 -0.34997 -0.34480 -0.34238 -0.34009 -0.33578 -0.32764 -0.32703 -0.32466 -0.31448 -0.30703 -0.30465 -0.29105 -0.25982 -0.24331 -0.23849 -0.23340 -0.23126 -0.20597 -0.20029 -0.19617 -0.18955 0.02045 0.02603 0.02638 0.02923 0.03874 0.04200 0.04689 0.05213 0.05985 0.06360 0.06912 0.07476 0.07835 0.07986 0.08548 0.08890 0.09372 0.09654 0.09813 0.11003 0.11028 0.11199 0.11466 0.11835 0.12272 0.12466 0.12759 0.13122 0.13455 0.13865 0.14113 0.14304 0.14613 0.14980 0.15204 0.15260 0.15782 0.16512 0.16985 0.17270 0.17713 0.17776 0.18732 0.19079 0.19352 0.19929 0.20265 0.21001 0.21089 0.21560 0.22072 0.23032 0.23110 0.24342 0.24610 0.25055 0.25317 0.25888 0.26191 0.26666 0.27011 0.27395 0.28127 0.28269 0.28575 0.28859 0.29097 0.29578 0.30269 0.30381 0.31030 0.31766 0.31835 0.32768 0.33189 0.33456 0.33780 0.33985 0.34426 0.35048 0.35147 0.35657 0.36298 0.36438 0.36645 0.37461 0.37479 0.38041 0.38209 0.38466 0.38750 0.39220 0.39643 0.39850 0.40186 0.40351 0.40559 0.41047 0.41399 0.41508 0.42055 0.42254 0.42363 0.42692 0.42809 0.43339 0.43838 0.43994 0.44422 0.45033 0.45256 0.45471 0.45665 0.46027 0.46287 0.46518 0.46797 0.47102 0.47495 0.47833 0.48105 0.48420 0.48809 0.49571 0.49787 0.50046 0.50646 0.50719 0.51147 0.51885 0.52043 0.52674 0.53286 0.53686 0.54003 0.54759 0.55250 0.55958 0.56109 0.56603 0.57224 0.58131 0.58497 0.59203 0.59699 0.60140 0.60605 0.61992 0.62609 0.62773 0.63262 0.63911 0.64446 0.65107 0.65557 0.65693 0.66491 0.67427 0.67554 0.68588 0.69613 0.70033 0.70185 0.70916 0.71408 0.71795 0.72807 0.73126 0.73872 0.73883 0.74624 0.76202 0.76800 0.77277 0.77372 0.78103 0.78544 0.80085 0.80585 0.81193 0.81963 0.82269 0.83459 0.83929 0.84503 0.84997 0.85460 0.85744 0.86156 0.86488 0.86930 0.87423 0.89264 0.89403 0.89842 0.90562 0.91064 0.91715 0.92355 0.92635 0.93321 0.94442 0.94725 0.94980 0.95951 0.96586 0.96757 0.98054 0.98912 0.99436 1.00841 1.01110 1.01196 1.01476 1.02060 1.02880 1.04558 1.04859 1.05414 1.06116 1.06595 1.07828 1.08420 1.08753 1.10192 1.11084 1.11871 1.12060 1.12550 1.14313 1.15166 1.15821 1.16139 1.16937 1.18097 1.18405 1.19421 1.19753 1.20193 1.21024 1.21370 1.21751 1.22940 1.23234 1.23563 1.25180 1.27302 1.27434 1.28545 1.29541 1.30929 1.31800 1.33272 1.33488 1.34919 1.36238 1.37370 1.38125 1.38530 1.39018 1.39847 1.40554 1.40877 1.42032 1.42403 1.43316 1.43329 1.44056 1.44776 1.45265 1.45947 1.46338 1.47692 1.47999 1.48516 1.49766 1.50124 1.50316 1.51145 1.51984 1.52813 1.53047 1.53341 1.54137 1.54528 1.54721 1.55470 1.55648 1.56042 1.56666 1.57536 1.58031 1.58118 1.58441 1.59216 1.59504 1.59901 1.60265 1.61272 1.61663 1.61968 1.62168 1.62704 1.63010 1.63603 1.64158 1.64633 1.65049 1.65833 1.66022 1.66336 1.67085 1.68028 1.68444 1.68993 1.69747 1.70117 1.70570 1.71242 1.72212 1.72730 1.73280 1.73970 1.74449 1.75355 1.76158 1.76967 1.77766 1.78295 1.79851 1.81317 1.81508 1.82483 1.83167 1.84387 1.84866 1.85481 1.86044 1.86854 1.87626 1.88783 1.88948 1.89195 1.90168 1.92042 1.92084 1.92643 1.93345 1.93935 1.94143 1.95305 1.96246 1.96666 1.97103 1.97928 1.98397 2.00055 2.00968 2.01033 2.01487 2.02339 2.04849 2.05053 2.05359 2.06715 2.07582 2.09049 2.09506 2.09775 2.10211 2.10888 2.12747 2.13540 2.14020 2.14527 2.15469 2.16313 2.16475 2.17328 2.18224 2.18538 2.19478 2.19788 2.20894 2.21376 2.22963 2.23839 2.24907 2.25572 2.26112 2.26812 2.27280 2.28189 2.28774 2.28961 2.29608 2.30415 2.30712 2.31494 2.32055 2.32956 2.34394 2.34710 2.36031 2.36415 2.37439 2.37767 2.38209 2.38817 2.39840 2.41212 2.41589 2.42265 2.43265 2.43586 2.43917 2.44160 2.44792 2.45026 2.45647 2.46059 2.46372 2.47730 2.48290 2.48530 2.49073 2.49255 2.50414 2.50643 2.51582 2.51739 2.52637 2.54237 2.54393 2.55566 2.56258 2.56439 2.57133 2.57797 2.58042 2.58377 2.59093 2.59972 2.60438 2.61043 2.61478 2.62383 2.62872 2.63524 2.65009 2.65317 2.66046 2.66397 2.66729 2.67309 2.68232 2.68387 2.69339 2.70318 2.70607 2.71620 2.71910 2.72905 2.73461 2.74001 2.74410 2.75264 2.75904 2.76206 2.77163 2.77422 2.78447 2.79112 2.80120 2.80510 2.80854 2.81446 2.81817 2.82329 2.82545 2.82868 2.84437 2.85030 2.85970 2.86258 2.87486 2.87910 2.88180 2.88441 2.89499 2.89915 2.90058 2.90249 2.91063 2.91597 2.93104 2.93602 2.94096 2.95511 2.97048 2.97565 2.98590 2.98829 2.99001 2.99216 2.99545 2.99941 3.00720 3.01420 3.01653 3.02332 3.02463 3.03658 3.04042 3.04415 3.05023 3.05966 3.06992 3.07448 3.08214 3.08902 3.09991 3.10505 3.11099 3.12673 3.13571 3.14348 3.15759 3.16133 3.16993 3.17744 3.18703 3.19044 3.19653 3.19952 3.20481 3.20599 3.20929 3.21673 3.22045 3.22090 3.23806 3.24103 3.25312 3.26016 3.27398 3.28385 3.29028 3.30594 3.31123 3.31526 3.32307 3.32634 3.33433 3.33942 3.34289 3.35971 3.36341 3.37240 3.37727 3.38633 3.38993 3.39290 3.39829 3.40382 3.41257 3.41565 3.42122 3.42333 3.43431 3.43822 3.44066 3.44775 3.45294 3.46302 3.47006 3.47510 3.47946 3.48178 3.48560 3.49508 3.50252 3.50863 3.52094 3.52730 3.52935 3.53404 3.54551 3.54810 3.55203 3.56416 3.56744 3.57591 3.58331 3.59638 3.59819 3.59954 3.61139 3.61471 3.62492 3.63074 3.63393 3.64312 3.64656 3.65639 3.66477 3.67748 3.67900 3.69916 3.70783 3.71517 3.72264 3.73033 3.74133 3.74340 3.75230 3.76988 3.78250 3.78576 3.80647 3.80922 3.84022 3.85537 3.85758 3.87281 3.87417 3.88464 3.90091 3.90867 3.93052 3.93280 3.93825 3.94452 3.94631 3.95644 3.95956 3.97522 3.98382 3.99579 4.01056 4.02388 4.03070 4.04977 4.07139 4.08243 4.08985 4.10030 4.12109 4.12932 4.14775 4.16104 4.16925 4.19411 4.20937 4.21671 4.23327 4.23957 4.24829 4.25437 4.26814 4.27836 4.29567 4.30624 4.32762 4.33758 4.35185 4.36481 4.37020 4.37737 4.38798 4.39481 4.41280 4.42289 4.43031 4.43893 4.44992 4.45735 4.47907 4.50559 4.50983 4.51756 4.54937 4.57222 4.59163 4.63421 4.65960 4.67323 4.69527 4.75274 4.77668 4.79121 4.81321 4.86847 4.89799 4.91218 4.92844 4.94948 4.95581 4.96426 4.96487 4.97286 4.99668 5.07729 5.08903 5.14825 5.16031 5.21736 5.21845 5.22262 5.23064 5.25237 5.26486 5.27254 5.28772 5.28926 5.31683 5.32530 5.33716 5.33926 5.34029 5.34321 5.34642 5.36397 5.37747 5.39301 5.39740 5.39780 5.40518 5.41033 5.41723 5.43296 5.44685 5.45471 5.46070 5.47346 5.49176 5.51246 5.51686 5.52912 5.52964 5.53794 5.55010 5.55608 5.56846 5.57824 5.58691 5.58980 5.59349 5.61530 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0.2311488 0.1736622 0.1249548 C14H32N4O6 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 0 0 0 320.1729999999999 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;31;32;38;39;40;50;2;6;14;35;9;30;46;51;52;54;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;53;55;56/rA:56nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0C0O0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0235,.3489,.2484;2.9504,.3815,-.5627;3.3011,-.3449,-1.6648;4.5883,-.7767,-1.465;2.6138,-.4927,-2.4845;5.0455,-.334,-.2509;5.2084,-1.3672,-2.1231;4.0307,.8369,1.2127;.5828,1.1188,-.1344;.2193,2.0469,-1.0758;-.8638,3.0058,-.6229;1.0549,2.7223,-1.3534;-.0891,1.5948,-2.039;-2.2609,2.4244,-.4553;-.6154,3.4304,.3503;-.9851,3.82,-1.3375;-3.1548,3.5226,.0093;-2.2815,1.3268,.5569;-2.7777,1.9019,-1.7517;-2.7867,3.8962,.9605;-4.1597,3.127,.1273;-3.1503,4.3172,-.7314;-3.3188,1.0504,.7322;-1.8285,1.6899,1.476;-1.7134,.4868,.1711;-2.1713,1.0575,-2.0652;-2.7374,2.6977,-2.4905;-3.8062,1.5828,-1.6044;3.0076,-2.5082,-.4552;2.3201,-3.075,-.0767;1.2208,-2.2382,.2573;.0093,-3.1175,.4556;1.0178,-1.5222,-.5444;1.4473,-1.6539,1.1578;-1.2165,-2.3423,.6493;.178,-3.8157,1.2919;-.1189,-3.7256,-.4432;-2.3804,-3.2236,.5283;-1.2001,-1.6422,1.926;-3.7077,-2.5144,.4944;-2.2623,-3.7888,-.3996;-2.4105,-3.9595,1.3475;-1.0609,-2.3308,2.7733;-.399,-.9061,1.9481;-2.135,-1.1078,2.0811;-3.7589,-1.6441,-.6307;-4.4924,-3.2761,.4302;-3.8871,-1.9545,1.419;-4.6286,-1.23,-.6425;1.5685,2.3342,2.0138;1.2188,1.4754,2.7117;1.9618,3.2381,1.4009;-1.1944,-1.4609,-1.0859;-1.2373,-1.2766,-2.0506;-2.1866,-1.3444,-2.2129;1.8623,.7575,-.349; 0.2311488 0.1736622 0.1249548 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= 1032 1032 1032 1032 1032 MxSgAt= 56 MxSgA2= 56. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1032 1032 1032 1032 1032 MxSgAt= 56 MxSgA2= 56. 1 Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to 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. 17032 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= 740000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 165 vectors produced by pass 0 Test12= 8.06D-14 1.00D-09 XBig12= 2.28D-01 1.81D-01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 8.06D-14 1.00D-09 XBig12= 1.43D-01 1.48D-01. 165 vectors produced by pass 2 Test12= 8.06D-14 1.00D-09 XBig12= 1.09D-03 2.43D-03. 165 vectors produced by pass 3 Test12= 8.06D-14 1.00D-09 XBig12= 1.46D-05 3.20D-04. 165 vectors produced by pass 4 Test12= 8.06D-14 1.00D-09 XBig12= 1.30D-07 2.13D-05. 161 vectors produced by pass 5 Test12= 8.06D-14 1.00D-09 XBig12= 3.82D-10 1.21D-06. 67 vectors produced by pass 6 Test12= 8.06D-14 1.00D-09 XBig12= 8.06D-13 7.17D-08. 1 vectors produced by pass 7 Test12= 8.06D-14 1.00D-09 XBig12= 3.74D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 1054 with 171 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 366.731 -9.593 344.668 0.203 -3.713 359.478 -1.05597245e+01 3.72727759e+00 6.33699037e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6 7 6 6 1 7 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 8 1 1 1 6 8 8 1 8 1 1 0.000047662 -0.000028786 -0.000003070 -0.017089124 0.005166890 0.002944366 0.000020620 -0.000008036 -0.000018819 0.000015533 0.000005512 0.000029102 -0.000010249 0.000008406 0.000018531 -0.000030061 -0.000004578 -0.000003799 0.000006179 0.000002988 0.000003514 -0.000011645 0.000003363 -0.000005234 0.028462543 -0.007078883 -0.004902798 0.000008198 -0.000019537 0.000015344 -0.000011521 0.000000229 -0.000013187 0.000006800 0.000010549 -0.000003393 0.000007770 -0.000002658 -0.000001382 0.000006921 0.000015147 -0.000013529 0.000009245 -0.000000153 0.000000946 -0.000001556 0.000000453 0.000005073 -0.000000796 -0.000000898 -0.000001916 -0.000011090 -0.000014820 0.000005019 0.000001124 -0.000004057 0.000009189 0.000000263 0.000001749 -0.000004183 0.000000941 0.000000780 -0.000004527 0.000000110 0.000000149 -0.000005230 0.000001816 0.000006132 -0.000005915 0.000006059 0.000000958 -0.000001495 0.000001574 -0.000003883 -0.000001244 0.000006166 -0.000000213 -0.000018540 0.000002673 -0.000001004 -0.000005821 0.000000890 -0.000000807 -0.000004648 -0.000005583 -0.000002552 0.000014621 0.000014954 -0.000010402 -0.000000871 -0.000015310 0.000022272 0.000012232 0.000002976 -0.000006112 0.000006585 -0.000013812 -0.000004424 -0.000002318 0.000000695 -0.000003635 0.000002538 0.000006898 -0.000003929 0.000005772 -0.000003422 0.000001997 0.000003041 0.000000028 -0.000001086 0.000002977 -0.000004428 0.000000169 -0.000004948 -0.000001102 0.000002929 -0.000006571 0.000000346 0.000002576 -0.000000997 -0.000000798 0.000000146 0.000001057 -0.000002153 0.000001354 0.000001461 -0.000003137 0.000001629 0.000001968 -0.000000585 0.000001026 -0.000000773 -0.000002913 0.000001540 -0.000000381 -0.000001739 0.000000595 -0.000000324 -0.000000147 -0.000000441 -0.000001877 -0.000001909 0.000001625 -0.000001171 0.000000755 0.000000178 -0.000002440 -0.000003744 -0.000008836 -0.000006070 -0.000003458 0.000002282 0.000011562 -0.000002895 0.000012401 -0.000000468 0.000019299 -0.000011597 -0.000013298 -0.000015569 0.000017829 0.000017789 0.000000447 0.000002513 0.000000992 -0.011410742 0.001924963 0.001947557 0.028462543 0.002834089 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1223.41797607113 -1223.41797727770 -0.000001206570 -1223.41797728190 -0.000000004200 -1223.41797728478 -0.000000002884 -1223.41797728717 -0.000000002384 -1223.41797728729 -0.000000000126 -1223.41797729 6 1.218444110050e+03 -7.701265418129e+03 2.839739493328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761679386 LenY= 14760563194 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /apps/gaussian/g16c02/g16/l716.exe) PT216477.300S Tue Jul 1 13:58:56 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 9 10 11 14 17 18 19 30 31 32 35 38 39 40 46 50 51 52 54 C N C C N O C C N C C C O C C N C C C O C O O O 0.471370 -0.566334 0.036826 0.092166 -0.726098 -0.385271 0.190703 0.173376 0.204701 0.236083 0.092384 0.180147 -0.256494 0.201797 0.210606 -0.299689 0.194341 0.078631 0.217825 -0.252615 0.845454 -0.443401 -0.439165 -0.057344 -0.00000 -19.02410 -19.02398 -18.96758 -18.95909 -18.94291 -18.88201 -14.29762 -14.17757 -14.17149 -14.13963 -10.20861 -10.09024 -10.08947 -10.08688 -10.08626 -10.08329 -10.08084 -10.07484 -10.07124 -10.06790 -10.06388 -10.05710 -10.04859 -10.04175 -1.10945 -1.07049 -0.99661 -0.98790 -0.97654 -0.96112 -0.94764 -0.91152 -0.89160 -0.80319 -0.72093 -0.71651 -0.70277 -0.69952 -0.68804 -0.67886 -0.63606 -0.61059 -0.56332 -0.55231 -0.53744 -0.52977 -0.52652 -0.51653 -0.49349 -0.48582 -0.48378 -0.47910 -0.47866 -0.46706 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0.33999 0.34792 0.35080 0.35170 0.35803 0.36324 0.36635 0.36708 0.37428 0.37605 0.37974 0.38220 0.38539 0.38861 0.39263 0.39707 0.39858 0.40124 0.40496 0.40728 0.41209 0.41423 0.41600 0.42083 0.42336 0.42449 0.42772 0.42990 0.43454 0.43913 0.44088 0.44551 0.45109 0.45276 0.45434 0.45789 0.46172 0.46269 0.46824 0.46909 0.47096 0.47688 0.47870 0.48053 0.48457 0.48917 0.49599 0.49946 0.50190 0.50639 0.50696 0.51126 0.51969 0.52282 0.53017 0.53192 0.53760 0.54318 0.54907 0.55316 0.56029 0.56179 0.56671 0.57261 0.57983 0.58598 0.59141 0.59599 0.60313 0.60889 0.62312 0.62883 0.62968 0.63492 0.64061 0.64700 0.65090 0.65577 0.65697 0.66394 0.67510 0.67701 0.68674 0.69422 0.70137 0.70203 0.70933 0.71515 0.72174 0.72986 0.73220 0.73802 0.73940 0.74596 0.76318 0.76940 0.77312 0.77436 0.78014 0.78638 0.80115 0.80488 0.81524 0.82077 0.82257 0.83502 0.84264 0.84494 0.85134 0.85459 0.85935 0.86326 0.86754 0.87043 0.87852 0.89167 0.89806 0.89973 0.90731 0.90841 0.91832 0.92684 0.93082 0.93248 0.94584 0.94735 0.95099 0.96209 0.96942 0.97206 0.98191 0.99271 0.99795 1.00952 1.01203 1.01479 1.01752 1.02627 1.02933 1.04786 1.05061 1.05394 1.06174 1.06761 1.07699 1.08325 1.08828 1.10216 1.11173 1.11903 1.12104 1.12717 1.14527 1.15247 1.16047 1.16279 1.17195 1.18274 1.18407 1.19293 1.20077 1.20413 1.21058 1.21339 1.21765 1.22931 1.23679 1.24178 1.25393 1.27254 1.27633 1.28874 1.29792 1.30803 1.32021 1.33173 1.33717 1.35279 1.36343 1.37465 1.38362 1.38523 1.39026 1.39614 1.40077 1.41568 1.42088 1.42408 1.43416 1.43656 1.44028 1.44752 1.45323 1.46036 1.46774 1.47935 1.48413 1.48655 1.49713 1.50024 1.50505 1.51243 1.51999 1.52820 1.53440 1.53795 1.54330 1.54686 1.55180 1.55297 1.55865 1.56625 1.57134 1.57592 1.58088 1.58272 1.58511 1.59212 1.59648 1.60216 1.60785 1.61516 1.61873 1.62201 1.62392 1.62966 1.63430 1.63858 1.64031 1.64287 1.65361 1.65800 1.66150 1.66274 1.67205 1.68099 1.68509 1.69221 1.69834 1.70054 1.70608 1.71616 1.72344 1.73058 1.73869 1.74197 1.75017 1.75388 1.76085 1.77037 1.78171 1.78885 1.79527 1.81489 1.81733 1.82786 1.83674 1.84360 1.84845 1.85425 1.86541 1.87154 1.87611 1.88807 1.89113 1.89610 1.90196 1.92023 1.92640 1.92896 1.93411 1.93921 1.94306 1.95624 1.96321 1.97087 1.97290 1.98110 1.98647 1.99746 2.00730 2.01151 2.01749 2.02284 2.04538 2.05175 2.05729 2.06650 2.07762 2.08940 2.09283 2.09975 2.10465 2.11596 2.12919 2.13584 2.13929 2.14465 2.15509 2.16618 2.16917 2.17713 2.18333 2.19119 2.19351 2.20087 2.21169 2.22692 2.23499 2.24513 2.25343 2.25738 2.26309 2.26942 2.27983 2.28508 2.29050 2.29122 2.29768 2.30338 2.31254 2.31687 2.32231 2.33252 2.34749 2.35171 2.36260 2.36985 2.37589 2.37683 2.38467 2.39201 2.40202 2.41524 2.41801 2.42430 2.43048 2.43566 2.44235 2.44491 2.45040 2.45564 2.46221 2.46511 2.46936 2.47383 2.48475 2.48594 2.49195 2.50211 2.50555 2.51240 2.51701 2.52148 2.53641 2.54721 2.54807 2.55882 2.56317 2.56655 2.57736 2.58022 2.58302 2.59032 2.60255 2.60591 2.61048 2.61359 2.61923 2.62910 2.63335 2.64667 2.65057 2.65793 2.66124 2.66622 2.67295 2.67655 2.68106 2.68736 2.69422 2.70383 2.71063 2.71958 2.72117 2.73298 2.73540 2.74625 2.75157 2.75393 2.75734 2.77000 2.77457 2.77831 2.78915 2.79461 2.80516 2.81016 2.81214 2.82118 2.82180 2.82797 2.82922 2.83760 2.84632 2.85290 2.85893 2.86237 2.87580 2.88323 2.88565 2.88753 2.89452 2.89888 2.90258 2.90575 2.91198 2.91680 2.92842 2.93526 2.93936 2.95743 2.96865 2.97589 2.98162 2.98688 2.98908 2.99209 2.99451 2.99716 3.00632 3.01774 3.02048 3.02327 3.02494 3.03688 3.04116 3.04706 3.04904 3.06214 3.06871 3.07836 3.08885 3.09254 3.10089 3.10690 3.11317 3.13597 3.13747 3.14699 3.15777 3.15943 3.17291 3.18071 3.18752 3.19189 3.19635 3.20202 3.20299 3.20729 3.20951 3.21821 3.22135 3.22656 3.24067 3.24694 3.25718 3.26344 3.27901 3.28950 3.29466 3.30873 3.31299 3.31983 3.32391 3.32531 3.33991 3.34150 3.34428 3.36351 3.37068 3.37440 3.38018 3.38770 3.39071 3.39755 3.40150 3.40533 3.41458 3.42065 3.42406 3.42830 3.43533 3.43819 3.44289 3.44866 3.45253 3.46398 3.47335 3.47566 3.48270 3.48297 3.49095 3.49748 3.50248 3.51103 3.52469 3.52845 3.53112 3.53729 3.54703 3.55203 3.55837 3.56605 3.57337 3.57901 3.58267 3.59460 3.59676 3.60243 3.61203 3.61949 3.63096 3.63535 3.63634 3.64331 3.64786 3.65736 3.68051 3.68119 3.68856 3.70242 3.70968 3.71668 3.72525 3.72903 3.74318 3.74647 3.76954 3.77242 3.78822 3.78978 3.80680 3.81760 3.84139 3.85587 3.85890 3.87318 3.87356 3.88464 3.89893 3.91366 3.93410 3.93643 3.93921 3.94660 3.94746 3.95715 3.96329 3.97861 3.98928 4.00778 4.01405 4.02608 4.03265 4.04928 4.07489 4.08734 4.09251 4.09987 4.12284 4.13459 4.14555 4.16928 4.17308 4.19598 4.20956 4.21744 4.23187 4.24020 4.24832 4.26191 4.26894 4.28493 4.29850 4.31496 4.33041 4.33808 4.35941 4.36671 4.37145 4.37910 4.38936 4.39805 4.41353 4.42233 4.43423 4.43973 4.45138 4.46175 4.48199 4.50988 4.51915 4.55055 4.55416 4.58787 4.59249 4.63403 4.66013 4.67442 4.71142 4.76252 4.78829 4.80196 4.81308 4.86743 4.90061 4.91285 4.93273 4.94948 4.95355 4.95754 4.97150 4.97713 4.99610 5.06641 5.09985 5.14692 5.15957 5.20647 5.22010 5.22433 5.24134 5.24753 5.25220 5.27613 5.28847 5.29017 5.31531 5.31906 5.33714 5.34142 5.34333 5.34689 5.34919 5.36483 5.37842 5.39232 5.39882 5.40690 5.41283 5.41673 5.42795 5.44112 5.44986 5.45739 5.46303 5.47288 5.49236 5.51214 5.52016 5.52806 5.53149 5.53848 5.55211 5.56545 5.57352 5.58141 5.58332 5.59243 5.61100 5.61657 5.62963 5.65866 5.68808 5.72104 5.77812 5.80025 5.80567 5.81669 5.84889 5.86270 5.87235 5.87743 5.88414 5.90184 5.90910 5.94954 5.95656 5.98239 6.01905 6.04382 6.05285 6.08375 6.09327 6.12245 6.14008 6.18451 6.20029 6.24191 6.26479 6.28737 6.40077 6.41622 6.41693 6.43465 6.44438 6.46338 6.50018 6.52424 6.55565 6.57912 6.60383 6.60733 6.64148 6.65471 6.66676 6.72080 6.86702 6.87593 6.88405 6.89855 6.95581 6.99090 7.00999 7.04949 7.08951 7.10982 7.16428 7.19579 7.20984 7.24752 7.30417 7.31942 7.34317 7.35576 7.47512 7.55832 7.73774 22.52507 22.53794 22.54675 22.57713 22.60420 22.60789 22.63435 22.63986 22.66539 22.72074 22.74817 22.95335 22.98386 24.17883 32.42219 32.72332 32.76527 32.79857 44.00902 44.04589 44.12019 44.17720 44.34671 44.37732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H 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 C O O H O H H 0.372840 -0.510567 -0.089686 0.011706 0.130087 -0.723854 0.096695 0.113675 -0.798854 0.087549 -0.060248 0.032335 0.051121 0.208557 0.117026 0.109429 -0.128180 -0.223530 -0.203747 0.122659 0.117556 0.122324 0.127251 0.136990 0.045682 0.126517 0.129660 0.124097 0.366738 -0.622108 0.113350 0.086699 0.038915 0.048793 -0.299170 0.055448 0.066565 0.062144 -0.230554 0.098609 0.076327 0.058087 0.084051 0.121370 0.101521 -0.623012 0.052322 0.065224 0.371057 0.842971 -0.446466 -0.441359 0.278931 -0.705501 0.368646 0.365312 -0.00000 -9.79590013e+00 3.64870399e+00 5.80821369e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -24.8987 9.2741 1.4763 26.6108 -150.4805 -127.6229 -146.6125 -10.4250 1.6533 -8.2948 -8.9085 13.9491 -5.0405 -10.4250 1.6533 -8.2948 -523.2967 114.3268 3.4928 -148.9274 56.7119 -10.1726 -21.8012 22.9566 0.6952 32.7308 -7010.7890 -4198.3543 -1508.1960 31.9579 110.8468 -78.8068 -40.0842 70.4655 14.1661 -1592.4211 -1207.0566 -920.0346 31.8451 12.0623 -32.7951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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AuxInfo=1/0/N:1;3;4;10;11;17;18;19;31;32;38;39;40;50;2;6;14;35;9;30;46;51;52;54;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;53;55;56/rA:56nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0C0O0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0077,.4437,.2654;2.9365,.4551,-.5487;3.3065,-.2591,-1.6524;4.6026,-.6626,-1.4504;2.625,-.4193,-2.4746;5.0462,-.2142,-.2334;5.2377,-1.2365,-2.1088;4.0012,.9282,1.2315;.5516,1.1373,-.1246;.17,2.0605,-1.0637;-.9357,2.9931,-.6103;.991,2.7556,-1.3364;-.1254,1.6051,-2.0294;-2.3198,2.3797,-.4489;-.6997,3.4196,.365;-1.0733,3.8069,-1.3224;-3.2395,3.4558,.0171;-2.3186,1.2782,.5593;-2.8211,1.8506,-1.7488;-2.8826,3.8341,.9707;-4.2356,3.0373,.1307;-3.2509,4.253,-.7207;-3.3498,.9779,.7305;-1.8764,1.6481,1.4809;-1.7306,.4527,.172;-2.195,1.0212,-2.0635;-2.7966,2.6498,-2.4845;-3.8426,1.5079,-1.6055;3.0584,-2.433,-.4515;2.3828,-3.0165,-.077;1.264,-2.2059,.2568;.0721,-3.1129,.4484;1.0472,-1.4916,-.5429;1.4747,-1.62,1.1601;-1.1714,-2.3663,.6413;.254,-3.8102,1.2827;-.0399,-3.7204,-.453;-2.3148,-3.2731,.5138;-1.1744,-1.6707,1.9207;-3.6577,-2.5938,.4786;-2.1814,-3.8321,-.4158;-2.3307,-4.0125,1.3302;-1.0221,-2.359,2.7658;-.3902,-.9169,1.9477;-2.1215,-1.1581,2.0749;-3.7253,-1.7207,-.6434;-4.4249,-3.3728,.4095;-3.8523,-2.0415,1.4047;-4.6041,-1.3263,-.6562;1.5037,2.3667,2.0309;1.1714,1.4977,2.7246;1.8782,3.2815,1.4224;-1.1644,-1.4782,-1.0906;-1.2086,-1.2913,-2.0547;-2.1557,-1.3799,-2.22;1.8395,.8057,-.3367; Gaussian 16 GINC-C0261 OSASU81 Checking optimization ES64L-G16RevC.02 162 C1[X(C14H32N4O6)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999999 AuxInfo=1/0/N:1;3;4;10;11;17;18;19;31;32;38;39;40;50;2;6;14;35;9;30;46;51;52;54;5;7;8;12;13;15;16;20;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;53;55;56/rA:56nC0N0C0C0H0N0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0C0O0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0235,.3489,.2484;2.9504,.3815,-.5627;3.3011,-.3449,-1.6648;4.5883,-.7767,-1.465;2.6138,-.4927,-2.4845;5.0455,-.334,-.2509;5.2084,-1.3672,-2.1231;4.0307,.8369,1.2127;.5828,1.1188,-.1344;.2193,2.0469,-1.0758;-.8638,3.0058,-.6229;1.0549,2.7223,-1.3534;-.0891,1.5948,-2.039;-2.2609,2.4244,-.4553;-.6154,3.4304,.3503;-.9851,3.82,-1.3375;-3.1548,3.5226,.0093;-2.2815,1.3268,.5569;-2.7777,1.9019,-1.7517;-2.7867,3.8962,.9605;-4.1597,3.127,.1273;-3.1503,4.3172,-.7314;-3.3188,1.0504,.7322;-1.8285,1.6899,1.476;-1.7134,.4868,.1711;-2.1713,1.0575,-2.0652;-2.7374,2.6977,-2.4905;-3.8062,1.5828,-1.6044;3.0076,-2.5082,-.4552;2.3201,-3.075,-.0767;1.2208,-2.2382,.2573;.0093,-3.1175,.4556;1.0178,-1.5222,-.5444;1.4473,-1.6539,1.1578;-1.2165,-2.3423,.6493;.178,-3.8157,1.2919;-.1189,-3.7256,-.4432;-2.3804,-3.2236,.5283;-1.2001,-1.6422,1.926;-3.7077,-2.5144,.4944;-2.2623,-3.7888,-.3996;-2.4105,-3.9595,1.3475;-1.0609,-2.3308,2.7733;-.399,-.9061,1.9481;-2.135,-1.1078,2.0811;-3.7589,-1.6441,-.6307;-4.4924,-3.2761,.4302;-3.8871,-1.9545,1.419;-4.6286,-1.23,-.6425;1.5685,2.3342,2.0138;1.2188,1.4754,2.7117;1.9618,3.2381,1.4009;-1.1944,-1.4609,-1.0859;-1.2373,-1.2766,-2.0506;-2.1866,-1.3444,-2.2129;1.8623,.7575,-.349; Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 12 14 12 12 1 14 1 1 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 12 16 16 1 16 1 1 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 12.0000000 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 2 0 0 1 2 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 0 0 0 1 0 1 1 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 3.6000000 5.6000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 2 2 3 3 3 4 4 9 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 25 25 26 29 30 31 31 31 32 32 32 33 35 35 35 38 38 38 39 39 39 40 40 40 46 50 50 50 53 54 2 6 8 3 56 4 5 29 6 7 10 50 56 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 45 53 54 30 31 32 33 34 35 36 37 56 38 39 53 40 41 42 43 44 45 46 47 48 49 51 52 56 54 55 1.3455 1.3267 1.0808 1.3658 1.171 1.3723 1.0798 2.4959 1.3708 1.0799 1.3711 2.6578 1.3467 1.5159 1.1097 1.1078 1.5224 1.0904 1.0901 1.4903 1.4932 1.4902 1.0862 1.0864 1.0863 1.0877 1.0871 1.085 1.0858 1.0866 1.0869 2.5237 2.3755 2.5141 0.968 1.4213 1.51 1.0939 1.0971 1.4632 1.1024 1.0928 2.4389 1.4649 1.4562 1.9464 1.5054 1.0929 1.1016 1.1006 1.0881 1.0879 1.4234 1.0955 1.0957 0.9633 1.1606 1.1607 2.8557 0.9831 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 2 2 6 1 1 3 2 2 2 4 4 5 3 3 6 1 10 10 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 18 18 45 19 3 29 30 30 30 32 32 33 31 31 31 35 35 36 31 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 25 40 9 9 51 52 25 25 35 26 26 53 2 2 9 33 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 6 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 25 25 25 26 29 30 31 31 31 31 31 31 32 32 32 32 32 32 33 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 45 46 50 50 50 50 53 53 53 54 54 54 56 56 56 56 6 8 8 3 56 56 4 5 29 5 29 29 6 7 7 4 50 56 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 45 53 53 54 30 31 32 33 34 33 34 34 35 36 37 36 37 37 56 38 39 53 39 53 53 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 39 49 51 52 56 56 35 54 54 53 55 55 33 50 33 50 113.5738 122.1577 124.2683 105.5951 129.7052 123.8271 106.8985 121.4606 92.2728 131.6406 76.5254 100.0414 109.8873 128.4559 121.654 104.0428 110.1045 108.9121 114.361 112.587 113.2334 103.1692 108.6099 103.9165 116.5482 110.5006 110.8567 105.0437 104.792 108.6403 107.6551 111.5948 110.8792 108.7856 108.7529 109.1015 108.8544 108.6847 108.903 110.0977 110.1288 110.1345 108.0102 108.7696 108.7041 110.2513 111.0977 109.9422 109.2722 108.7766 108.2521 110.6443 109.8305 110.0174 97.6143 159.608 85.3469 158.0986 141.3095 107.2392 107.9747 110.9016 110.2886 109.1789 111.5838 106.9313 112.4002 110.2252 108.0664 111.3036 107.7774 106.8254 119.2666 109.6301 111.1803 96.4559 111.7528 101.9941 124.3191 114.7701 107.1836 111.236 108.6512 107.8978 106.7913 112.0591 110.5643 110.575 108.3284 107.8365 107.3087 109.7296 107.7773 111.4756 110.6801 110.4053 106.7074 93.3792 107.7529 92.0526 93.1505 96.8875 87.6051 84.0926 110.8546 163.5883 101.2996 72.4775 101.2221 90.3998 115.0812 86.2485 123.1464 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A114 A115 A116 A117 51 2 51 2 50 56 50 56 52 9 52 9 56 33 56 33 -1 -1 -2 -2 184.4926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.6483 182.647 181.0619 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 6 6 8 8 2 8 1 1 1 56 56 56 1 1 3 3 2 2 5 5 29 29 2 4 5 3 7 50 50 50 56 56 56 10 10 10 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 14 14 23 23 24 24 14 27 28 18 53 18 18 45 45 19 19 3 29 29 29 30 30 30 33 33 33 34 34 34 30 32 34 31 31 31 36 36 36 37 37 37 31 31 31 32 32 32 39 39 39 53 53 53 32 32 32 38 38 38 53 53 53 32 32 38 38 39 39 35 35 35 41 41 41 42 42 42 35 43 44 38 47 48 51 51 52 52 25 25 35 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 25 25 25 25 25 25 26 26 29 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 40 40 40 50 50 50 50 53 53 53 53 2 2 2 2 6 6 3 3 3 3 3 3 56 56 56 56 4 4 4 4 4 4 29 29 29 6 6 10 10 10 10 10 10 50 50 56 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 26 26 26 45 45 53 53 53 53 54 54 30 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 35 35 35 35 35 35 35 35 35 56 56 56 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 53 53 53 53 53 53 40 40 40 40 40 40 40 40 40 45 45 45 46 46 46 56 56 56 56 54 54 54 54 3 56 3 56 4 4 4 5 29 4 5 29 33 50 33 50 6 7 6 7 6 7 30 30 30 1 1 11 12 13 11 12 13 51 52 33 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 45 53 45 53 45 53 54 54 54 39 39 35 54 35 54 53 55 31 32 33 34 35 36 37 35 36 37 35 36 37 56 56 56 38 39 53 38 39 53 38 39 53 2 9 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 54 25 54 25 54 46 47 48 46 47 48 46 47 48 25 25 25 49 49 49 2 33 2 33 26 55 26 55 0.5415 169.9659 -179.2874 -9.8631 -0.4094 179.4153 -0.4319 179.4026 76.1731 -170.6457 9.1888 -94.0407 -112.7382 14.6337 54.9754 -177.6527 0.2041 -179.1784 -179.6069 1.0105 -88.0669 92.5505 69.6299 176.4657 -52.8821 0.1129 179.5449 -61.5454 55.7921 173.3121 -152.2214 -34.8839 82.6361 151.0999 -29.1626 -122.4954 -70.2637 49.5102 170.0155 167.1236 -73.1025 47.4027 57.2821 177.056 -62.4388 179.2137 59.9101 -61.9378 56.5522 -62.7515 175.4007 -57.8592 -177.1628 60.9894 -60.5053 179.5746 59.5814 60.5741 -59.3461 -179.3392 179.2932 59.3731 -60.62 172.2089 52.5456 -67.1485 53.5775 -66.0858 174.2201 -64.9226 175.4141 55.72 65.5659 -55.3221 -174.8482 -176.2501 62.862 -56.6642 -57.7296 -178.6175 61.8563 -176.7566 -79.5916 -58.0384 39.1266 64.2825 161.4475 70.9962 -169.2602 -47.6108 -151.9329 48.3627 -110.9673 62.0431 -11.6103 161.4001 -36.2731 62.0659 -25.9598 163.3974 43.8197 -74.4446 -173.2527 61.9526 -54.4486 -52.5917 -177.3864 66.2123 65.3899 -59.4048 -175.806 -98.9604 142.1856 21.321 167.1105 -68.8212 61.8978 -68.6898 55.3785 -173.9024 48.1371 172.2053 -57.0756 73.1873 -107.8746 -47.5336 -170.9465 -50.1922 66.2044 65.3202 -173.9255 -57.5288 -69.5373 51.2171 167.6137 -56.9543 64.0045 -177.2939 65.9009 -173.1403 -54.4388 -171.1912 -50.2324 68.4692 -135.0065 68.727 113.2978 -42.9686 -13.842 -170.1085 60.9156 -178.4888 -61.7089 -59.0283 61.5673 178.3472 -174.4584 -53.8629 62.9171 -66.1023 171.0648 54.5593 178.0212 59.2003 -58.7222 -96.4729 11.8789 80.8801 -170.7681 -7.2334 -81.3683 147.3997 73.2648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03331 0.00015 0.00026 0.00043 0.00056 0.00079 0.00094 0.00130 0.00180 0.00210 0.00231 0.00251 0.00263 0.00294 0.00313 0.00336 0.00359 0.00391 0.00411 0.00430 0.00480 0.00511 0.00557 0.00582 0.00659 0.00739 0.00844 0.00886 0.01045 0.01179 0.01210 0.01279 0.01426 0.01515 0.01526 0.01721 0.02319 0.02388 0.02605 0.02807 0.02952 0.03127 0.03197 0.03483 0.03621 0.03707 0.03737 0.03835 0.03987 0.04000 0.04105 0.04155 0.04318 0.04394 0.04562 0.04639 0.04658 0.04677 0.04692 0.04784 0.04895 0.05109 0.05230 0.05399 0.05478 0.05795 0.05942 0.06433 0.06553 0.07011 0.07116 0.07209 0.07330 0.07408 0.07656 0.07753 0.07811 0.07875 0.08612 0.09013 0.09253 0.09498 0.09572 0.09759 0.09922 0.10326 0.10662 0.10738 0.11111 0.11419 0.11741 0.12044 0.12537 0.12888 0.13063 0.13427 0.13473 0.13863 0.14452 0.15562 0.16152 0.16470 0.17584 0.18050 0.19754 0.20313 0.20713 0.22630 0.23432 0.24034 0.25341 0.26374 0.27006 0.27715 0.28265 0.28930 0.29042 0.29250 0.29361 0.29771 0.30134 0.30558 0.31455 0.31678 0.31975 0.32074 0.32195 0.32558 0.32783 0.32827 0.33264 0.33826 0.33926 0.34289 0.34364 0.34486 0.35082 0.35158 0.35260 0.35305 0.35356 0.35371 0.35447 0.35468 0.35532 0.36183 0.36527 0.36715 0.36925 0.37294 0.39111 0.40893 0.42073 0.43736 0.44224 0.46011 0.47233 0.51949 0.52137 0.54986 0.95458 1.14054 R13 R5 D126 D167 A111 1 0.77208 -0.53477 -0.11151 0.09967 0.09500 D169 R59 R12 A113 A112 Angle between quadratic step and forces= 82.33 degrees. 1 2 0.00025795 0.00000012 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 2.54268 2.50712 2.04242 2.58090 2.21282 2.59334 2.04054 4.71661 2.59048 2.04074 2.59092 5.02255 2.54493 2.86454 2.09711 2.09350 2.87700 2.06059 2.05995 2.81634 2.82182 2.81616 2.05266 2.05307 2.05275 2.05542 2.05433 2.05034 2.05195 2.05339 2.05399 4.76903 4.48905 4.75089 1.82932 2.68592 2.85353 2.06718 2.07327 2.76506 2.08326 2.06503 4.60885 2.76828 2.75183 3.67810 2.84473 2.06522 2.08170 2.07983 2.05627 2.05585 2.68975 2.07014 2.07063 1.82042 2.19321 2.19344 5.39653 1.85775 1.82436 1.98224 2.13205 2.16889 1.84298 2.26378 2.16119 1.86573 2.11989 1.61046 2.29756 1.33562 1.74605 1.91789 2.24198 2.12326 1.81589 1.92169 1.90088 1.99598 1.96501 1.97630 1.80064 1.89560 1.81369 2.03415 1.92860 1.93481 1.83336 1.82896 1.89613 1.87894 1.94770 1.93521 1.89867 1.89810 1.90418 1.89987 1.89691 1.90072 1.92157 1.92211 1.92221 1.88513 1.89839 1.89724 1.92425 1.93902 1.91885 1.90716 1.89851 1.88935 1.93111 1.91690 1.92017 1.70369 2.78569 1.48958 2.75934 2.46632 1.87168 1.88451 1.93560 1.92490 1.90553 1.94750 1.86630 1.96175 1.92379 1.88611 1.94261 1.88107 1.86445 2.08159 1.91341 1.94046 1.68347 1.95045 1.78013 2.16978 2.00312 1.87071 1.94143 1.89632 1.88317 1.86386 1.95580 1.92971 1.92990 1.89069 1.88210 1.87289 1.91514 1.88107 1.94562 1.93173 1.92694 1.86240 1.62977 1.88064 1.60662 1.62578 1.69101 1.52900 1.46769 1.93478 2.85515 1.76801 1.26497 1.76666 1.57777 2.00855 1.50532 2.14931 3.22000 3.08309 3.18779 3.16013 0.00945 2.96646 -3.12916 -0.17214 -0.00715 3.13139 -0.00754 3.13117 1.32947 -2.97833 0.16037 -1.64132 -1.96765 0.25541 0.95950 -3.10062 0.00356 -3.12725 -3.13473 0.01764 -1.53706 1.61531 1.21527 3.07991 -0.92297 0.00197 3.13365 -1.07417 0.97376 3.02487 -2.65677 -0.60884 1.44227 2.63719 -0.50898 -2.13795 -1.22633 0.86412 2.96733 2.91686 -1.27588 0.82733 0.99976 3.09021 -1.08976 3.12787 1.04563 -1.08102 0.98702 -1.09522 3.06132 -1.00983 -3.09207 1.06447 -1.05602 3.13417 1.03989 1.05722 -1.03578 -3.13006 3.12926 1.03626 -1.05802 3.00561 0.91709 -1.17196 0.93510 -1.15341 3.04071 -1.13311 3.06155 0.97250 1.14434 -0.96555 -3.05168 -3.07614 1.09715 -0.98898 -1.00757 -3.11746 1.07960 -3.08499 -1.38914 -1.01296 0.68289 1.12194 2.81779 1.23912 -2.95415 -0.83096 -2.65173 0.84409 -1.93674 1.08286 -0.20264 2.81696 -0.63308 1.08326 -0.45308 2.85182 0.76480 -1.29930 -3.02383 1.08128 -0.95031 -0.91790 -3.09598 1.15562 1.14127 -1.03681 -3.06839 -1.72719 2.48161 0.37212 2.91663 -1.20116 1.08032 -1.19886 0.96654 -3.03517 0.84015 3.00555 -0.99616 1.27736 -1.88277 -0.82962 -2.98358 -0.87602 1.15548 1.14005 -3.03557 -1.00407 -1.21365 0.89391 2.92541 -0.99404 1.11709 -3.09436 1.15019 -3.02187 -0.95014 -2.98785 -0.87672 1.19501 -2.35631 1.19951 1.97742 -0.74994 -0.24159 -2.96895 1.06318 -3.11522 -1.07702 -1.03024 1.07455 3.11275 -3.04487 -0.94008 1.09811 -1.15370 2.98564 0.95224 3.10706 1.03324 -1.02490 -1.68377 0.20733 1.41162 -2.98047 -0.12625 -1.42015 2.57261 1.27871 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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2.05627 2.05584 2.68976 2.07014 2.07063 1.82042 2.19321 2.19344 5.39647 1.85775 1.82437 1.98224 2.13205 2.16888 1.84297 2.26383 2.16113 1.86574 2.11989 1.61057 2.29756 1.33555 1.74604 1.91789 2.24198 2.12326 1.81589 1.92161 1.90087 1.99596 1.96500 1.97629 1.80065 1.89561 1.81370 2.03415 1.92859 1.93482 1.83337 1.82896 1.89613 1.87893 1.94769 1.93523 1.89867 1.89809 1.90418 1.89987 1.89691 1.90071 1.92157 1.92211 1.92221 1.88514 1.89839 1.89725 1.92425 1.93901 1.91886 1.90719 1.89852 1.88934 1.93110 1.91688 1.92017 1.70363 2.78593 1.48972 2.75969 2.46636 1.87166 1.88454 1.93556 1.92490 1.90554 1.94751 1.86630 1.96175 1.92380 1.88611 1.94261 1.88107 1.86446 2.08191 1.91342 1.94046 1.68337 1.95044 1.78019 2.16983 2.00311 1.87071 1.94144 1.89631 1.88318 1.86386 1.95580 1.92972 1.92989 1.89069 1.88209 1.87290 1.91515 1.88107 1.94562 1.93172 1.92693 1.86240 1.62966 1.88064 1.60664 1.62577 1.69099 1.52902 1.46756 1.93490 2.85509 1.76784 1.26486 1.76666 1.57769 2.00853 1.50545 2.14927 3.22001 3.08314 3.18779 3.16014 0.00946 2.96635 -3.12916 -0.17227 -0.00715 3.13139 -0.00755 3.13117 1.32942 -2.97824 0.16047 -1.64128 -1.96757 0.25539 0.95945 -3.10077 0.00357 -3.12724 -3.13474 0.01764 -1.53714 1.61524 1.21502 3.07964 -0.92324 0.00197 3.13365 -1.07422 0.97371 3.02482 -2.65681 -0.60889 1.44223 2.63724 -0.50893 -2.13813 -1.22639 0.86407 2.96728 2.91682 -1.27592 0.82729 0.99970 3.09015 -1.08982 3.12791 1.04567 -1.08099 0.98706 -1.09517 3.06135 -1.00979 -3.09203 1.06450 -1.05599 3.13420 1.03992 1.05724 -1.03577 -3.13004 3.12928 1.03627 -1.05800 3.00558 0.91706 -1.17200 0.93509 -1.15343 3.04069 -1.13312 3.06155 0.97248 1.14451 -0.96540 -3.05152 -3.07598 1.09730 -0.98883 -1.00741 -3.11732 1.07975 -3.08501 -1.38881 -1.01299 0.68321 1.12191 2.81811 1.23820 -2.95504 -0.83187 -2.65160 0.84396 -1.93687 1.08256 -0.20247 2.81696 -0.63212 1.08425 -0.45271 2.85133 0.76431 -1.29977 -3.02380 1.08130 -0.95028 -0.91789 -3.09598 1.15562 1.14128 -1.03680 -3.06839 -1.72724 2.48154 0.37205 2.91665 -1.20114 1.08033 -1.19883 0.96656 -3.03515 0.84019 3.00558 -0.99614 1.27756 -1.88258 -0.82932 -2.98342 -0.87587 1.15564 1.14022 -3.03541 -1.00391 -1.21358 0.89397 2.92547 -0.99384 1.11730 -3.09414 1.15039 -3.02166 -0.94991 -2.98753 -0.87639 1.19535 -2.35653 1.19979 1.97720 -0.74966 -0.24188 -2.96875 1.06328 -3.11512 -1.07692 -1.03013 1.07465 3.11285 -3.04477 -0.93998 1.09822 -1.15367 2.98569 0.95228 3.10686 1.03305 -1.02508 -1.68376 0.20718 1.41164 -2.98061 -0.12636 -1.42012 2.57194 1.27818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000001 0.001628 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.356519e-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 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 2 2 3 3 3 4 4 9 9 9 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 25 25 26 29 30 31 31 31 32 32 32 33 35 35 35 38 38 38 39 39 39 40 40 40 46 50 50 50 53 54 2 6 8 3 56 4 5 29 6 7 10 50 56 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 45 53 54 30 31 32 33 34 35 36 37 56 38 39 53 40 41 42 43 44 45 46 47 48 49 51 52 56 54 55 1.3455 1.3267 1.0808 1.3658 1.171 1.3723 1.0798 2.4959 1.3708 1.0799 1.3711 2.6578 1.3467 1.5159 1.1097 1.1078 1.5224 1.0904 1.0901 1.4903 1.4932 1.4902 1.0862 1.0864 1.0863 1.0877 1.0871 1.085 1.0858 1.0866 1.0869 2.5237 2.3755 2.5141 0.968 1.4213 1.51 1.0939 1.0971 1.4632 1.1024 1.0928 2.4389 1.4649 1.4562 1.9464 1.5054 1.0929 1.1016 1.1006 1.0881 1.0879 1.4234 1.0955 1.0957 0.9633 1.1606 1.1607 2.8557 0.9831 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 2 2 6 1 1 3 2 2 2 4 4 5 3 3 6 1 10 10 9 9 9 11 11 12 10 10 10 14 14 15 11 11 11 17 17 18 14 14 14 20 20 21 14 14 14 23 23 24 14 14 14 26 26 27 18 18 45 19 3 29 30 30 30 32 32 33 31 31 31 35 35 36 31 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 25 40 9 9 51 52 25 25 35 26 26 53 2 2 9 33 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 6 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 25 25 25 26 29 30 31 31 31 31 31 31 32 32 32 32 32 32 33 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 45 46 50 50 50 50 53 53 53 54 54 54 56 56 56 56 6 8 8 3 56 56 4 5 29 5 29 29 6 7 7 4 50 56 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 45 53 53 54 30 31 32 33 34 33 34 34 35 36 37 36 37 37 56 38 39 53 39 53 53 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 39 49 51 52 56 56 35 54 54 53 55 55 33 50 33 50 113.5738 122.1577 124.2683 105.5951 129.7052 123.8271 106.8985 121.4606 92.2728 131.6406 76.5254 100.0414 109.8873 128.4559 121.654 104.0428 110.1045 108.9121 114.361 112.587 113.2334 103.1692 108.6099 103.9165 116.5482 110.5006 110.8567 105.0437 104.792 108.6403 107.6551 111.5948 110.8792 108.7856 108.7529 109.1015 108.8544 108.6847 108.903 110.0977 110.1288 110.1345 108.0102 108.7696 108.7041 110.2513 111.0977 109.9422 109.2722 108.7766 108.2521 110.6443 109.8305 110.0174 97.6143 159.608 85.3469 158.0986 141.3095 107.2392 107.9747 110.9016 110.2886 109.1789 111.5838 106.9313 112.4002 110.2252 108.0664 111.3036 107.7774 106.8254 119.2666 109.6301 111.1803 96.4559 111.7528 101.9941 124.3191 114.7701 107.1836 111.236 108.6512 107.8978 106.7913 112.0591 110.5643 110.575 108.3284 107.8365 107.3087 109.7296 107.7773 111.4756 110.6801 110.4053 106.7074 93.3792 107.7529 92.0526 93.1505 96.8875 87.6051 84.0926 110.8546 163.5883 101.2996 72.4775 101.2221 90.3998 115.0812 86.2485 123.1464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A114 A115 A116 51 2 51 50 56 50 52 9 52 56 33 56 -1 -1 -2 184.4926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.6483 182.647 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 6 6 8 8 2 8 1 1 1 56 56 56 1 1 3 3 2 2 5 5 29 29 2 4 5 3 7 50 50 50 56 56 56 10 10 10 9 9 9 12 12 12 13 13 13 10 10 10 15 15 15 16 16 16 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 14 14 23 23 24 24 14 27 28 18 53 18 18 45 45 19 19 3 29 29 29 30 30 30 33 33 33 34 34 34 30 32 34 31 31 31 36 36 36 37 37 37 31 31 31 32 32 32 39 39 39 53 53 53 32 32 32 38 38 38 53 53 53 32 32 38 38 39 39 35 35 35 41 41 41 42 42 42 35 43 44 38 47 48 51 51 52 52 25 25 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 25 25 25 25 25 25 26 26 29 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 40 40 40 50 50 50 50 53 53 53 2 2 2 2 6 6 3 3 3 3 3 3 56 56 56 56 4 4 4 4 4 4 29 29 29 6 6 10 10 10 10 10 10 50 50 56 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 26 26 26 45 45 53 53 53 53 54 54 30 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 35 35 35 35 35 35 35 35 35 56 56 56 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 53 53 53 53 53 53 40 40 40 40 40 40 40 40 40 45 45 45 46 46 46 56 56 56 56 54 54 54 3 56 3 56 4 4 4 5 29 4 5 29 33 50 33 50 6 7 6 7 6 7 30 30 30 1 1 11 12 13 11 12 13 51 52 33 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 45 53 45 53 45 53 54 54 54 39 39 35 54 35 54 53 55 31 32 33 34 35 36 37 35 36 37 35 36 37 56 56 56 38 39 53 38 39 53 38 39 53 2 9 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 54 25 54 25 54 46 47 48 46 47 48 46 47 48 25 25 25 49 49 49 2 33 2 33 26 55 26 0.5415 169.9659 -179.2874 -9.8631 -0.4094 179.4153 -0.4319 179.4026 76.1731 -170.6457 9.1888 -94.0407 -112.7382 14.6337 54.9754 -177.6527 0.2041 -179.1784 -179.6069 1.0105 -88.0669 92.5505 69.6299 176.4657 -52.8821 0.1129 179.5449 -61.5454 55.7921 173.3121 -152.2214 -34.8839 82.6361 151.0999 -29.1626 -122.4954 -70.2637 49.5102 170.0155 167.1236 -73.1025 47.4027 57.2821 177.056 -62.4388 179.2137 59.9101 -61.9378 56.5522 -62.7515 175.4007 -57.8592 -177.1628 60.9894 -60.5053 179.5746 59.5814 60.5741 -59.3461 -179.3392 179.2932 59.3731 -60.62 172.2089 52.5456 -67.1485 53.5775 -66.0858 174.2201 -64.9226 175.4141 55.72 65.5659 -55.3221 -174.8482 -176.2501 62.862 -56.6642 -57.7296 -178.6175 61.8563 -176.7566 -79.5916 -58.0384 39.1266 64.2825 161.4475 70.9962 -169.2602 -47.6108 -151.9329 48.3627 -110.9673 62.0431 -11.6103 161.4001 -36.2731 62.0659 -25.9598 163.3974 43.8197 -74.4446 -173.2527 61.9526 -54.4486 -52.5917 -177.3864 66.2123 65.3899 -59.4048 -175.806 -98.9604 142.1856 21.321 167.1105 -68.8212 61.8978 -68.6898 55.3785 -173.9024 48.1371 172.2053 -57.0756 73.1873 -107.8746 -47.5336 -170.9465 -50.1922 66.2044 65.3202 -173.9255 -57.5288 -69.5373 51.2171 167.6137 -56.9543 64.0045 -177.2939 65.9009 -173.1403 -54.4388 -171.1912 -50.2324 68.4692 -135.0065 68.727 113.2978 -42.9686 -13.842 -170.1085 60.9156 -178.4888 -61.7089 -59.0283 61.5673 178.3472 -174.4584 -53.8629 62.9171 -66.1023 171.0648 54.5593 178.0212 59.2003 -58.7222 -96.4729 11.8789 80.8801 -170.7681 -7.2334 -81.3683 147.3997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1056 A 936 A 936 1480 1056 96 96 2419.6591777973 56 56 56 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 C14H32N4O6 C1 1 C1 1 C1 1 0.2311488 0.1736622 0.1249548 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= 1032 1032 1032 1032 1032 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 1 1 -1223.41797728724 -1223.41797729 1 1.218444094665e+03 -7.701265387523e+03 2.839739478108e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761679386 LenY= 14760563194 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 17032 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= 740000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 8.06D-14 1.00D-09 XBig12= 2.03D+02 4.64D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 8.06D-14 1.00D-09 XBig12= 5.89D+01 2.82D+00. 168 vectors produced by pass 2 Test12= 8.06D-14 1.00D-09 XBig12= 8.33D-01 8.83D-02. 168 vectors produced by pass 3 Test12= 8.06D-14 1.00D-09 XBig12= 1.08D-02 9.08D-03. 168 vectors produced by pass 4 Test12= 8.06D-14 1.00D-09 XBig12= 5.46D-05 5.99D-04. 163 vectors produced by pass 5 Test12= 8.06D-14 1.00D-09 XBig12= 1.60D-07 2.57D-05. 67 vectors produced by pass 6 Test12= 8.06D-14 1.00D-09 XBig12= 3.21D-10 1.17D-06. 4 vectors produced by pass 7 Test12= 8.06D-14 1.00D-09 XBig12= 5.91D-13 6.65D-08. 3 vectors produced by pass 8 Test12= 8.06D-14 1.00D-09 XBig12= 3.13D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1077 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.860 -10.061 303.060 -0.173 -1.263 308.876 363.546 -7.835 344.335 0.596 -3.899 361.462 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT104454S Tue Jul 1 15:03:03 2025 -19.02410 -19.02399 -18.96758 -18.95909 -18.94291 -18.88201 -14.29762 -14.17757 -14.17149 -14.13963 -10.20861 -10.09024 -10.08947 -10.08688 -10.08626 -10.08329 -10.08084 -10.07484 -10.07123 -10.06790 -10.06388 -10.05710 -10.04859 -10.04175 -1.10945 -1.07049 -0.99661 -0.98790 -0.97654 -0.96112 -0.94764 -0.91152 -0.89160 -0.80318 -0.72093 -0.71651 -0.70277 -0.69952 -0.68804 -0.67886 -0.63606 -0.61059 -0.56332 -0.55231 -0.53744 -0.52977 -0.52651 -0.51653 -0.49349 -0.48582 -0.48378 -0.47910 -0.47866 -0.46706 -0.46496 -0.46383 -0.46105 -0.45742 -0.44176 -0.43119 -0.41675 -0.41379 -0.39973 -0.39659 -0.39090 -0.38475 -0.38041 -0.37593 -0.36851 -0.36516 -0.36244 -0.36054 -0.35950 -0.35829 -0.35440 -0.34981 -0.34809 -0.34488 -0.33789 -0.33535 -0.32741 -0.32557 -0.32311 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0.45276 0.45434 0.45789 0.46172 0.46269 0.46824 0.46909 0.47096 0.47688 0.47870 0.48053 0.48457 0.48917 0.49599 0.49946 0.50190 0.50639 0.50696 0.51126 0.51969 0.52282 0.53017 0.53192 0.53760 0.54318 0.54907 0.55316 0.56029 0.56179 0.56671 0.57261 0.57983 0.58598 0.59141 0.59599 0.60313 0.60889 0.62312 0.62883 0.62968 0.63492 0.64061 0.64700 0.65090 0.65577 0.65697 0.66394 0.67510 0.67701 0.68674 0.69422 0.70137 0.70203 0.70933 0.71515 0.72174 0.72986 0.73220 0.73802 0.73940 0.74596 0.76318 0.76940 0.77312 0.77436 0.78014 0.78638 0.80115 0.80488 0.81524 0.82077 0.82257 0.83502 0.84264 0.84494 0.85134 0.85459 0.85935 0.86326 0.86754 0.87043 0.87852 0.89167 0.89806 0.89973 0.90731 0.90841 0.91832 0.92684 0.93082 0.93248 0.94584 0.94735 0.95099 0.96209 0.96942 0.97207 0.98191 0.99271 0.99795 1.00952 1.01203 1.01479 1.01752 1.02627 1.02933 1.04786 1.05061 1.05394 1.06174 1.06761 1.07699 1.08325 1.08828 1.10216 1.11173 1.11903 1.12104 1.12717 1.14527 1.15247 1.16047 1.16279 1.17195 1.18274 1.18407 1.19293 1.20077 1.20413 1.21058 1.21339 1.21765 1.22931 1.23679 1.24178 1.25393 1.27254 1.27633 1.28874 1.29792 1.30803 1.32021 1.33173 1.33717 1.35279 1.36343 1.37465 1.38362 1.38523 1.39026 1.39614 1.40077 1.41568 1.42088 1.42408 1.43416 1.43656 1.44028 1.44752 1.45323 1.46036 1.46774 1.47935 1.48413 1.48655 1.49713 1.50024 1.50505 1.51243 1.51999 1.52820 1.53441 1.53795 1.54330 1.54686 1.55180 1.55297 1.55865 1.56625 1.57134 1.57592 1.58088 1.58272 1.58511 1.59212 1.59648 1.60216 1.60785 1.61516 1.61873 1.62201 1.62392 1.62966 1.63430 1.63858 1.64031 1.64287 1.65361 1.65800 1.66150 1.66274 1.67205 1.68099 1.68509 1.69221 1.69834 1.70054 1.70608 1.71616 1.72344 1.73058 1.73869 1.74197 1.75017 1.75388 1.76085 1.77037 1.78171 1.78885 1.79527 1.81489 1.81733 1.82786 1.83674 1.84360 1.84845 1.85425 1.86541 1.87154 1.87611 1.88807 1.89113 1.89610 1.90196 1.92023 1.92640 1.92896 1.93411 1.93921 1.94306 1.95624 1.96321 1.97087 1.97290 1.98110 1.98647 1.99746 2.00730 2.01151 2.01749 2.02284 2.04538 2.05175 2.05729 2.06650 2.07762 2.08940 2.09283 2.09975 2.10465 2.11596 2.12919 2.13584 2.13929 2.14465 2.15509 2.16618 2.16917 2.17713 2.18333 2.19119 2.19351 2.20087 2.21169 2.22692 2.23499 2.24513 2.25343 2.25738 2.26309 2.26942 2.27983 2.28508 2.29050 2.29122 2.29768 2.30338 2.31254 2.31687 2.32231 2.33252 2.34749 2.35171 2.36260 2.36985 2.37589 2.37683 2.38467 2.39201 2.40202 2.41524 2.41801 2.42430 2.43048 2.43566 2.44235 2.44491 2.45040 2.45564 2.46221 2.46511 2.46936 2.47383 2.48475 2.48594 2.49195 2.50211 2.50555 2.51240 2.51701 2.52148 2.53641 2.54721 2.54807 2.55882 2.56317 2.56655 2.57736 2.58022 2.58302 2.59032 2.60255 2.60591 2.61048 2.61359 2.61923 2.62910 2.63335 2.64667 2.65057 2.65793 2.66124 2.66622 2.67295 2.67655 2.68106 2.68736 2.69422 2.70383 2.71063 2.71958 2.72117 2.73298 2.73540 2.74625 2.75157 2.75393 2.75734 2.77000 2.77457 2.77831 2.78915 2.79461 2.80516 2.81016 2.81214 2.82118 2.82180 2.82797 2.82922 2.83760 2.84632 2.85290 2.85893 2.86237 2.87580 2.88323 2.88565 2.88753 2.89452 2.89888 2.90258 2.90575 2.91198 2.91680 2.92842 2.93526 2.93936 2.95743 2.96865 2.97589 2.98162 2.98688 2.98908 2.99209 2.99451 2.99716 3.00632 3.01774 3.02048 3.02327 3.02494 3.03688 3.04116 3.04706 3.04904 3.06214 3.06871 3.07836 3.08885 3.09254 3.10089 3.10690 3.11317 3.13597 3.13747 3.14699 3.15777 3.15943 3.17291 3.18071 3.18752 3.19189 3.19635 3.20202 3.20299 3.20729 3.20951 3.21821 3.22135 3.22656 3.24067 3.24694 3.25718 3.26344 3.27901 3.28950 3.29466 3.30873 3.31299 3.31983 3.32391 3.32531 3.33991 3.34150 3.34428 3.36351 3.37068 3.37440 3.38018 3.38770 3.39071 3.39755 3.40150 3.40533 3.41458 3.42065 3.42406 3.42830 3.43533 3.43819 3.44289 3.44866 3.45253 3.46398 3.47335 3.47566 3.48270 3.48297 3.49095 3.49748 3.50248 3.51103 3.52469 3.52845 3.53112 3.53729 3.54703 3.55203 3.55837 3.56605 3.57337 3.57901 3.58267 3.59460 3.59676 3.60243 3.61203 3.61949 3.63096 3.63535 3.63634 3.64331 3.64786 3.65736 3.68051 3.68119 3.68856 3.70242 3.70968 3.71668 3.72525 3.72903 3.74318 3.74647 3.76954 3.77242 3.78822 3.78978 3.80680 3.81760 3.84139 3.85587 3.85890 3.87318 3.87356 3.88464 3.89893 3.91366 3.93410 3.93643 3.93921 3.94660 3.94746 3.95715 3.96329 3.97861 3.98928 4.00778 4.01405 4.02608 4.03265 4.04928 4.07489 4.08734 4.09251 4.09987 4.12284 4.13459 4.14555 4.16928 4.17308 4.19598 4.20956 4.21744 4.23187 4.24020 4.24832 4.26191 4.26894 4.28493 4.29850 4.31496 4.33041 4.33808 4.35941 4.36671 4.37145 4.37910 4.38936 4.39805 4.41353 4.42233 4.43423 4.43973 4.45138 4.46175 4.48199 4.50988 4.51915 4.55055 4.55416 4.58787 4.59249 4.63403 4.66013 4.67442 4.71142 4.76252 4.78829 4.80196 4.81308 4.86743 4.90061 4.91285 4.93273 4.94948 4.95355 4.95754 4.97150 4.97713 4.99610 5.06641 5.09985 5.14692 5.15957 5.20647 5.22010 5.22433 5.24134 5.24753 5.25220 5.27613 5.28847 5.29017 5.31531 5.31906 5.33714 5.34142 5.34333 5.34689 5.34919 5.36483 5.37842 5.39232 5.39882 5.40690 5.41283 5.41673 5.42795 5.44112 5.44986 5.45739 5.46303 5.47288 5.49236 5.51215 5.52016 5.52806 5.53149 5.53848 5.55211 5.56545 5.57352 5.58141 5.58332 5.59243 5.61100 5.61657 5.62963 5.65866 5.68808 5.72104 5.77812 5.80025 5.80567 5.81669 5.84889 5.86270 5.87235 5.87743 5.88414 5.90184 5.90910 5.94954 5.95656 5.98239 6.01905 6.04382 6.05285 6.08375 6.09327 6.12245 6.14008 6.18451 6.20029 6.24191 6.26479 6.28737 6.40077 6.41622 6.41693 6.43465 6.44438 6.46338 6.50018 6.52424 6.55565 6.57912 6.60383 6.60733 6.64148 6.65471 6.66676 6.72080 6.86702 6.87593 6.88405 6.89855 6.95581 6.99090 7.00999 7.04949 7.08951 7.10982 7.16428 7.19579 7.20984 7.24752 7.30417 7.31942 7.34317 7.35576 7.47512 7.55832 7.73774 22.52507 22.53794 22.54675 22.57713 22.60420 22.60789 22.63435 22.63986 22.66539 22.72074 22.74817 22.95335 22.98386 24.17883 32.42219 32.72332 32.76527 32.79857 44.00902 44.04589 44.12019 44.17720 44.34670 44.37732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H 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 C O O H O H H 0.372843 -0.510566 -0.089687 0.011707 0.130087 -0.723853 0.096694 0.113674 -0.798855 0.087550 -0.060249 0.032335 0.051121 0.208556 0.117026 0.109429 -0.128180 -0.223530 -0.203746 0.122659 0.117556 0.122324 0.127251 0.136990 0.045682 0.126517 0.129660 0.124097 0.366738 -0.622108 0.113352 0.086699 0.038914 0.048793 -0.299169 0.055448 0.066565 0.062144 -0.230555 0.098608 0.076326 0.058087 0.084051 0.121371 0.101521 -0.623012 0.052322 0.065224 0.371057 0.842970 -0.446470 -0.441355 0.278931 -0.705501 0.368646 0.365311 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 9 10 11 14 17 18 19 30 31 32 35 38 39 40 46 50 51 52 54 C N C C N O C C N C C C O C C N C C C O C O O O 0.486517 -0.145255 0.040400 0.108401 -0.723853 -0.798855 0.171006 0.166206 0.208556 0.234360 0.086393 0.176528 -0.255370 0.201058 0.208712 -0.299169 0.196557 0.076388 0.216154 -0.251955 0.842970 -0.446470 -0.441355 -0.057923 0.00000 -9.79588971e+00 3.64871848e+00 5.80815614e-01 3.28859928e+02 -1.00614608e+01 3.03060175e+02 -1.73261786e-01 -1.26299880e+00 3.08875718e+02 -1267.6308 -14.3005 -7.6969 -0.0007 0.0008 0.0011 7.9119 21.3210 34.3228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1267.6308 16.7007 34.2270 40.0490 42.1446 50.1872 51.9144 57.7104 63.3164 70.6254 73.1197 82.0139 88.1148 89.2135 98.4421 104.7881 111.1021 117.4724 125.7659 133.5145 141.0828 146.9463 154.9361 157.9921 167.3913 176.1563 215.0761 218.6259 256.6755 258.3238 275.9921 291.4613 296.7038 317.1410 335.3794 337.4212 340.7553 359.1046 369.2450 372.1795 404.7281 416.1208 420.3708 448.3874 451.0143 467.6811 484.9483 576.3922 585.1276 612.3022 659.5973 683.0193 686.9273 714.3959 722.5070 770.1611 817.9970 827.8332 830.0858 847.3973 865.7811 889.9200 897.4983 920.4906 958.1334 958.3511 970.0904 1007.8749 1028.9527 1035.1512 1054.3647 1059.5421 1079.3922 1080.6272 1082.4684 1091.6591 1099.8472 1106.1089 1119.3417 1131.9958 1151.6429 1155.3934 1170.0029 1191.4726 1214.1417 1217.4757 1231.9461 1247.2842 1251.5430 1255.4506 1264.3778 1278.3486 1279.4455 1303.1018 1303.9796 1307.8113 1326.6750 1339.9182 1345.8489 1355.3355 1373.0415 1374.3080 1375.7586 1397.2484 1406.4581 1426.9995 1430.1949 1437.8492 1448.2061 1449.3907 1456.2779 1460.0791 1463.0849 1466.1598 1472.1835 1475.6494 1479.3488 1485.8750 1487.4947 1488.7774 1492.4250 1495.4864 1495.8987 1499.4362 1510.6146 1513.5198 1516.2391 1522.7868 1602.2625 1664.9106 2405.8429 2878.1333 2905.7014 2955.9604 2969.7339 2972.7605 3004.8172 3019.9483 3061.1412 3064.7482 3072.6828 3077.5199 3079.7740 3083.7733 3085.6294 3086.2102 3119.0560 3145.5633 3166.0618 3189.5733 3194.4804 3197.2975 3201.5601 3202.5587 3212.4223 3218.5363 3221.1523 3244.2578 3411.9651 3712.2100 3798.3197 3801.1728 1.0996 4.7048 5.4037 4.7386 7.1521 6.4199 5.4609 4.7374 3.2929 6.3924 6.9683 4.7474 6.4835 3.8450 3.5332 5.7463 4.3468 3.4353 2.4340 3.4982 5.2192 5.4119 4.3712 4.7443 3.8002 6.8197 2.6043 1.2762 1.3022 1.2844 1.5033 1.2962 1.1569 1.7441 1.7480 1.2067 1.2987 1.3555 1.6669 2.0741 2.0365 2.8478 2.7309 2.1918 2.4413 2.5977 3.5392 2.3774 2.6204 12.7724 3.6313 11.7993 3.5696 3.1448 1.0506 1.2355 2.0151 1.3533 1.3873 1.3473 2.7466 2.4092 2.4028 6.2933 2.4042 2.3186 2.5782 2.1288 2.9517 2.3682 3.3098 2.4331 1.5096 2.4102 1.2291 1.5330 3.1796 1.5320 1.7011 1.6804 1.5272 1.5448 3.0323 2.1006 3.0508 1.3570 1.4968 1.2975 1.6796 1.6595 1.2647 1.6646 1.4598 1.3003 1.3022 2.3898 1.1211 2.0660 1.2336 1.4906 4.7430 1.3912 1.5362 1.3016 1.2949 1.1642 1.1748 1.2440 1.0764 1.0978 1.1806 1.5241 1.0434 1.0398 1.1376 1.1690 1.3441 1.0794 1.0997 1.0651 1.0738 1.1554 2.4955 1.0625 1.1258 1.0805 1.1163 2.6385 1.3099 1.0791 12.8660 1.0651 1.0892 1.0693 1.0689 1.0555 1.0600 1.0591 1.1035 1.0978 1.0559 1.0317 1.0338 1.0967 1.0346 1.0933 1.0791 1.1074 1.1031 1.1070 1.1077 1.1088 1.1081 1.1081 1.1063 1.0945 1.0889 1.1062 1.0637 1.0666 1.0653 1.0663 1.0411 0.0008 0.0037 0.0045 0.0075 0.0095 0.0087 0.0093 0.0078 0.0188 0.0220 0.0188 0.0297 0.0180 0.0202 0.0372 0.0316 0.0279 0.0227 0.0367 0.0612 0.0689 0.0618 0.0698 0.0627 0.1247 0.0710 0.0359 0.0505 0.0505 0.0675 0.0649 0.0600 0.1034 0.1158 0.0809 0.0888 0.1030 0.1339 0.1693 0.1965 0.2905 0.2843 0.2596 0.2926 0.3348 0.4904 0.4654 0.5286 2.8213 0.9308 3.2432 0.9924 0.9456 0.3231 0.4318 0.7944 0.5464 0.5632 0.5700 1.2130 1.1241 1.1404 3.1417 1.3004 1.2546 1.4295 1.2741 1.8412 1.4951 2.1679 1.6093 1.0363 1.6583 0.8485 1.0764 2.2661 1.1043 1.2557 1.2687 1.1934 1.2151 2.4457 1.7570 2.6497 1.1851 1.3384 1.1893 1.5501 1.5411 1.1912 1.6027 1.4080 1.3010 1.3046 2.4082 1.1626 2.1855 1.3165 1.6133 5.2683 1.5482 1.7131 1.4972 1.5092 1.3967 1.4158 1.5152 1.3301 1.3587 1.4752 1.9143 1.3159 1.3169 1.4527 1.4997 1.7331 1.4041 1.4336 1.3909 1.4092 1.5225 3.2902 1.4075 1.5136 1.4584 1.5121 3.6048 1.9813 1.7623 43.8762 5.1982 5.4184 5.5048 5.5544 5.4957 5.6390 5.6908 6.0926 6.0750 5.8735 5.7574 5.7774 6.1445 5.8038 6.1355 6.1851 6.4557 6.5147 6.6354 6.6602 6.6784 6.6917 6.6961 6.7262 6.6801 6.6566 6.8597 7.2962 8.6598 9.0550 9.0775 9571.0366 3.0688 0.6054 0.5592 0.4303 5.2296 1.0265 2.9217 3.9511 0.5621 0.4276 0.4695 10.5043 2.0277 4.3908 2.2949 9.4637 0.4402 10.4767 11.0066 15.3389 33.2223 13.2619 28.2505 3.7916 13.8966 27.2060 9.1290 170.7510 22.7153 54.0758 26.6811 35.3482 35.7997 13.6708 6.9796 112.4102 24.7760 68.3876 4.3886 16.4972 26.3547 6.4652 0.1801 1.5455 7.4175 3.7508 6.3743 18.2780 173.1058 2.9978 49.4786 29.9360 6.6466 218.3048 79.5964 14.4129 5.3308 49.4413 0.3823 33.7938 69.0325 20.0268 18.6620 79.1515 51.2809 31.0775 36.7396 271.9149 41.1290 114.8009 80.6691 3.6025 34.9383 0.2887 24.4206 109.4849 6.2102 103.1743 107.8696 34.8164 0.8008 76.2831 15.1999 89.1195 16.4829 7.8814 15.5063 186.9200 4.7981 12.1803 13.4731 11.1822 9.6409 17.1130 50.7989 21.7552 40.2036 36.0008 17.2483 32.6509 37.4170 86.4797 6.4741 8.8766 17.9765 9.8707 9.6570 4.4568 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