Gaussian 16 GINC-C0309 OSASU81 Checking optimization ES64L-G16RevC.02 12-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 75 75 733 (5D, 7F) def2TZVP 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.472,-1.9618,.0554;.647,-1.5411,-.9133;.9722,-1.4105,-1.9354;-.5874,-1.298,-.4748;-.534,-1.5879,.8672;-1.4027,-1.4869,1.5011;.7312,-1.9939,1.201;1.1552,-2.3074,2.1417;-2.798,-1.3264,-.8435;-3.8029,-1.3711,-.6965;-4.2711,-.1093,-.1387;-4.2134,-1.5022,-1.6143;-5.7181,-.2288,.2661;-4.1663,.7478,-.8185;-3.6715,.1262,.7443;-6.3244,-.5144,-.6042;-6.1423,1.023,.7868;-5.8311,-1.0251,1.0117;-7.0649,.9377,1.048;-1.2016,.4498,-.8032;-1.2624,1.4293,-.8715;.0549,1.9044,-1.0392;.8008,1.7402,.2713;-.0165,2.9554,-1.3226;.5638,1.3773,-1.8532;2.256,2.1489,.2565;.3268,2.3363,1.0507;.7882,.6962,.587;2.8082,1.8934,1.6209;3.0332,1.3388,-.7286;2.401,3.599,-.0644;2.2418,2.4753,2.342;3.8525,2.1905,1.6338;2.7165,.8321,1.8385;2.7093,1.5801,-1.7356;4.0857,1.5823,-.615;2.8648,.287,-.5179;1.7983,4.1733,.6333;2.0734,3.7762,-1.0838;3.4486,3.8683,.0342;3.2731,-2.3513,-.11;3.5606,-2.2641,-1.2713;3.6962,-2.5824,.9878; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1752203/Gau-582042.inp" -scrdir="/tmp/slurmtmp.1752203/" 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 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 4 4 4 5 5 7 9 9 10 10 11 11 11 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 41 41 2 7 41 3 4 5 9 20 6 7 8 10 20 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 1.3402 1.3646 1.8501 1.0805 1.3323 1.374 2.2413 1.8815 1.0801 1.37 1.0784 1.0165 2.3885 1.4569 1.0139 1.5073 1.099 1.093 1.0984 1.4207 1.0968 0.9626 0.9838 1.4104 1.5168 1.0909 1.0952 1.5116 1.0897 1.0907 1.4939 1.4936 1.4922 1.086 1.0858 1.0873 1.085 1.0862 1.0858 1.0862 1.0853 1.0861 1.1996 1.199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 7 1 1 3 2 2 2 5 5 4 4 6 1 1 5 4 10 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 4 9 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 1 1 42 1 1 1 2 2 2 4 4 4 4 4 5 5 5 7 7 7 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 20 20 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 41 41 41 7 41 41 3 4 4 5 9 20 9 20 6 7 7 5 8 8 10 20 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 21 21 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 42 43 43 106.2605 126.9232 126.7682 122.4412 112.9368 124.6196 104.2965 149.021 114.4864 101.3244 112.2777 121.4808 109.6574 128.8619 106.8483 121.7089 131.4391 162.1238 133.7078 109.5679 105.9608 109.1743 110.0372 114.0804 108.6386 108.6306 109.074 106.2264 109.7398 108.3761 109.8205 110.775 107.0352 111.0887 107.9144 163.1853 134.2602 106.613 108.6689 107.1106 111.1128 111.1644 111.2007 107.516 115.826 110.1693 110.3687 106.1321 105.8263 108.1542 107.4967 111.1481 111.0006 108.499 109.0655 109.5546 108.7869 108.6347 108.5741 110.3138 110.2496 110.2316 109.6443 108.2814 108.4628 109.659 110.4399 110.3119 108.7732 109.3514 108.3699 110.4573 110.2231 109.626 107.7286 107.5932 144.675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 7 7 41 41 2 2 41 41 2 2 7 7 1 1 1 3 3 3 2 2 9 9 20 20 2 5 2 5 4 4 6 6 4 4 20 20 10 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 4 9 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 20 20 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 7 7 7 7 41 41 41 41 4 4 4 4 4 4 5 5 5 5 5 5 9 9 20 20 7 7 7 7 10 10 10 10 20 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 21 21 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 3 4 3 4 5 8 5 8 42 43 42 43 5 9 20 5 9 20 6 7 6 7 6 7 10 10 21 21 1 8 1 8 11 12 11 12 21 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 22 22 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 179.3488 -0.1099 1.746 -177.7127 0.2024 179.5755 177.81 -2.8169 -5.4324 174.0864 177.4409 -3.0404 -0.0294 -144.9296 123.0593 -179.4743 35.6255 -56.3857 -179.8038 0.1593 -17.3721 162.591 55.6811 -124.3558 151.9638 6.5927 -46.6553 72.0181 -0.2287 -179.5173 179.7309 0.4423 74.8201 -167.5206 -11.6187 106.0407 -19.0042 -171.9736 65.6518 -52.626 72.3951 -49.9795 -168.2573 -58.1298 -179.2139 59.2691 67.4105 -53.6736 -175.1906 -177.2116 61.7044 -59.8127 -179.6614 59.8965 -58.9277 27.9324 -168.8044 -71.3899 168.4274 51.27 177.5542 -62.0065 57.3634 -64.811 55.6282 174.9981 54.9474 175.3867 -65.2434 -179.1742 -60.5771 61.6248 58.2277 176.8248 -60.9733 -56.5512 62.0459 -175.7522 -59.328 -179.4402 60.6711 -179.6171 60.2707 -59.618 61.1043 -59.008 -178.8966 67.2659 -173.1221 -53.405 -174.7419 -55.1299 64.5872 -55.7708 63.8412 -176.4417 54.5402 -66.1655 174.3801 -63.7151 175.5791 56.1247 177.6642 56.9585 -62.4959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 828 A 733 A 1161 828 1540.7830206321 43 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 126 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04105 0.00024 0.00048 0.00122 0.00138 0.00180 0.00207 0.00227 0.00282 0.00320 0.00386 0.00392 0.00465 0.00528 0.00557 0.00605 0.00782 0.00870 0.00980 0.01074 0.01255 0.01333 0.01956 0.02310 0.02594 0.02866 0.03742 0.04018 0.04392 0.04447 0.04550 0.04585 0.04607 0.04627 0.04662 0.04679 0.04721 0.04814 0.04902 0.05023 0.05180 0.05383 0.05494 0.05697 0.06311 0.06380 0.07320 0.07597 0.08155 0.09830 0.09953 0.10266 0.10320 0.10856 0.11596 0.11941 0.12068 0.12540 0.12556 0.13274 0.13780 0.14507 0.14582 0.14686 0.14980 0.15582 0.15974 0.16815 0.17089 0.17519 0.17886 0.17982 0.19227 0.19487 0.19508 0.20146 0.20948 0.23307 0.23955 0.24256 0.24921 0.25531 0.27549 0.29658 0.29965 0.30455 0.30648 0.31310 0.31911 0.32288 0.32595 0.32961 0.33598 0.33786 0.34309 0.34510 0.34831 0.35252 0.35387 0.35410 0.35448 0.35512 0.35522 0.35551 0.35600 0.35684 0.36119 0.36262 0.36693 0.37118 0.39013 0.39312 0.39568 0.42815 0.44025 0.44290 0.44450 0.45048 0.52301 0.54970 0.72734 0.90186 0.92566 1.154816867e-10 0.00000000e+00 Linear search 1 2 0.00022548 0.00000018 0.00000008 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 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 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 2.52981 2.58101 3.90312 2.04504 2.53026 2.59364 4.20233 3.55651 2.04260 2.59523 2.04123 1.92218 4.51797 2.75290 1.91606 2.84842 2.07685 2.06549 2.07568 2.68481 2.07258 1.81899 1.86114 2.66541 2.86557 2.06200 2.06948 2.85693 2.05904 2.06065 2.82309 2.82241 2.81879 2.05272 2.05231 2.05445 2.05053 2.05296 2.05309 2.05243 2.05059 2.05256 2.23123 2.23076 1.83012 2.23050 2.21913 2.13580 1.99300 2.15433 1.80977 2.63220 1.97260 1.77004 1.93374 2.12042 1.90789 2.25487 1.88399 2.12320 2.27596 2.84962 2.32656 1.91259 1.84986 1.90519 1.92076 1.99124 1.89600 1.89571 1.90377 1.85387 1.91523 1.89194 1.91663 1.93323 1.86810 1.93879 1.88352 2.85052 2.35163 1.85858 1.89531 1.87122 1.93734 1.94511 1.93728 1.87685 2.02188 1.92792 1.92092 1.85297 1.84553 1.88846 1.87510 1.93715 1.93736 1.89617 1.90296 1.91399 1.89596 1.89646 1.89573 1.92519 1.92438 1.92540 1.91159 1.89125 1.89130 1.91432 1.92602 1.92883 1.89746 1.90971 1.89196 1.92705 1.92254 1.91464 1.79608 1.79113 2.69592 3.13035 0.00008 0.07348 -3.05679 0.00254 3.13564 3.06014 -0.08994 -0.19284 2.94203 3.05155 -0.09677 -0.00261 -2.59689 2.09243 -3.13274 0.55617 -1.03770 -3.13781 0.00411 -0.25809 2.88383 1.02410 -2.11716 2.70755 0.10791 -0.78088 1.24160 -0.00426 -3.13636 3.13769 0.00559 1.29607 -2.93347 -0.21406 1.83958 -0.30179 -3.00024 1.14714 -0.91706 1.26420 -0.87160 -2.93581 -1.01400 -3.12734 1.03486 1.17728 -0.93606 -3.05704 -3.09243 1.07742 -1.04357 -3.13555 1.04545 -1.02825 0.48051 -2.95660 -1.23014 2.94930 0.90410 3.10948 -1.06660 1.01763 -1.11633 0.99077 3.07500 0.97520 3.08230 -1.11666 -3.03872 -0.96799 1.16538 1.09745 -3.11501 -0.98164 -0.90635 1.16439 -2.98543 -1.01161 -3.10643 1.08181 -3.10855 1.07981 -1.01513 1.08941 -1.00541 -3.10035 1.23521 -2.96024 -0.86676 -2.99000 -0.90227 1.19122 -0.91169 1.17604 -3.01366 0.99383 -1.11202 3.08371 -1.06846 3.10888 1.02143 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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 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 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 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 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 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00014 -0.00000 -0.00001 -0.00000 -0.00003 -0.00015 -0.00000 -0.00000 -0.00000 0.00000 0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00033 -0.00003 0.00021 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00029 -0.00012 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 0.00020 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00002 -0.00004 -0.00002 0.00003 -0.00015 -0.00009 -0.00002 0.00001 0.00010 0.00013 -0.00006 -0.00008 -0.00021 -0.00023 -0.00003 0.00025 0.00022 0.00003 0.00030 0.00028 0.00002 0.00002 -0.00027 -0.00028 -0.00006 -0.00006 0.00047 0.00077 0.00027 0.00040 0.00000 -0.00003 -0.00000 -0.00004 -0.00059 -0.00058 0.00026 0.00028 -0.00059 0.00009 0.00011 0.00010 0.00007 0.00008 0.00008 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 -0.00041 0.00029 0.00006 0.00004 0.00005 0.00003 0.00004 0.00006 0.00005 0.00006 0.00008 0.00004 0.00005 0.00006 0.00014 0.00016 0.00015 0.00013 0.00014 0.00014 0.00012 0.00013 0.00013 0.00019 0.00020 0.00020 0.00019 0.00020 0.00020 0.00018 0.00019 0.00018 0.00024 0.00025 0.00025 0.00026 0.00026 0.00026 0.00026 0.00026 0.00026 0.00034 0.00034 0.00033 0.00034 0.00034 0.00034 0.00032 0.00033 0.00032 -0.00000 -0.00000 -0.00014 -0.00000 -0.00001 -0.00000 -0.00003 -0.00015 -0.00000 -0.00000 -0.00000 0.00000 0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00033 -0.00003 0.00021 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00029 -0.00012 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 0.00020 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00002 -0.00004 -0.00002 0.00003 -0.00015 -0.00009 -0.00002 0.00001 0.00010 0.00013 -0.00006 -0.00008 -0.00021 -0.00023 -0.00003 0.00025 0.00022 0.00003 0.00030 0.00028 0.00002 0.00002 -0.00027 -0.00028 -0.00006 -0.00006 0.00047 0.00077 0.00027 0.00040 0.00000 -0.00003 -0.00000 -0.00004 -0.00059 -0.00058 0.00026 0.00028 -0.00059 0.00009 0.00011 0.00010 0.00007 0.00008 0.00008 0.00010 0.00010 0.00010 0.00010 0.00010 0.00009 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 -0.00041 0.00029 0.00006 0.00004 0.00005 0.00003 0.00004 0.00006 0.00005 0.00006 0.00008 0.00004 0.00005 0.00006 0.00014 0.00016 0.00015 0.00013 0.00014 0.00014 0.00012 0.00013 0.00013 0.00019 0.00020 0.00020 0.00019 0.00020 0.00020 0.00018 0.00019 0.00018 0.00024 0.00025 0.00025 0.00026 0.00026 0.00026 0.00026 0.00026 0.00026 0.00034 0.00034 0.00033 0.00034 0.00034 0.00034 0.00032 0.00033 0.00032 2.52981 2.58100 3.90298 2.04504 2.53025 2.59364 4.20230 3.55636 2.04260 2.59523 2.04123 1.92218 4.51823 2.75290 1.91606 2.84842 2.07685 2.06549 2.07568 2.68481 2.07258 1.81899 1.86115 2.66541 2.86558 2.06200 2.06949 2.85693 2.05904 2.06065 2.82309 2.82242 2.81880 2.05272 2.05231 2.05445 2.05053 2.05296 2.05309 2.05243 2.05058 2.05256 2.23123 2.23078 1.83013 2.23050 2.21913 2.13580 1.99299 2.15434 1.80977 2.63187 1.97257 1.77025 1.93396 2.12043 1.90789 2.25487 1.88399 2.12320 2.27596 2.84933 2.32643 1.91259 1.84988 1.90519 1.92075 1.99124 1.89600 1.89570 1.90378 1.85388 1.91523 1.89195 1.91663 1.93323 1.86810 1.93879 1.88352 2.85040 2.35183 1.85857 1.89533 1.87122 1.93733 1.94511 1.93726 1.87685 2.02186 1.92794 1.92092 1.85297 1.84552 1.88847 1.87511 1.93714 1.93736 1.89619 1.90294 1.91400 1.89595 1.89646 1.89575 1.92518 1.92438 1.92539 1.91159 1.89125 1.89130 1.91432 1.92601 1.92882 1.89746 1.90973 1.89196 1.92704 1.92254 1.91464 1.79611 1.79114 2.69588 3.13032 0.00011 0.07333 -3.05688 0.00252 3.13565 3.06024 -0.08981 -0.19290 2.94195 3.05134 -0.09699 -0.00264 -2.59664 2.09265 -3.13271 0.55647 -1.03742 -3.13779 0.00413 -0.25836 2.88355 1.02405 -2.11722 2.70802 0.10868 -0.78061 1.24200 -0.00426 -3.13640 3.13769 0.00555 1.29548 -2.93405 -0.21379 1.83986 -0.30238 -3.00015 1.14724 -0.91697 1.26427 -0.87152 -2.93573 -1.01390 -3.12724 1.03496 1.17738 -0.93596 -3.05695 -3.09233 1.07752 -1.04347 -3.13546 1.04555 -1.02814 0.48010 -2.95631 -1.23009 2.94934 0.90415 3.10952 -1.06656 1.01769 -1.11628 0.99083 3.07507 0.97524 3.08235 -1.11659 -3.03858 -0.96783 1.16553 1.09757 -3.11486 -0.98150 -0.90623 1.16452 -2.98530 -1.01142 -3.10623 1.08201 -3.10836 1.08001 -1.01494 1.08959 -1.00522 -3.10017 1.23545 -2.95999 -0.86651 -2.98975 -0.90200 1.19147 -0.91144 1.17631 -3.01340 0.99416 -1.11168 3.08404 -1.06812 3.10923 1.02176 3.14092 1.03508 -1.05238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000888 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.505560e-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 1 1 1 2 2 4 4 4 5 5 7 9 9 10 10 11 11 11 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 41 41 2 7 41 3 4 5 9 20 6 7 8 10 20 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 1.3387 1.3658 2.0654 1.0822 1.339 1.3725 2.2238 1.882 1.0809 1.3733 1.0802 1.0172 2.3908 1.4568 1.0139 1.5073 1.099 1.093 1.0984 1.4207 1.0968 0.9626 0.9849 1.4105 1.5164 1.0912 1.0951 1.5118 1.0896 1.0905 1.4939 1.4936 1.4916 1.0863 1.086 1.0872 1.0851 1.0864 1.0864 1.0861 1.0851 1.0862 1.1807 1.1805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 7 1 1 3 2 2 2 5 5 4 4 6 1 1 5 4 10 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 4 9 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 1 1 42 1 1 1 2 2 2 4 4 4 4 4 5 5 5 7 7 7 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 20 20 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 41 41 41 7 41 41 3 4 4 5 9 20 9 20 6 7 7 5 8 8 10 20 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 21 21 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 42 43 43 104.8581 127.7981 127.1466 122.3722 114.1902 123.4342 103.692 150.8142 113.0218 101.4158 110.7951 121.4913 109.3142 129.1944 107.9448 121.6502 130.4028 163.2711 133.3018 109.5832 105.9893 109.1592 110.0513 114.0894 108.6325 108.616 109.0781 106.2191 109.7348 108.4005 109.8147 110.766 107.0341 111.0846 107.9176 163.3225 134.7382 106.4888 108.593 107.2133 111.0012 111.4465 110.9979 107.5357 115.8452 110.4618 110.0608 106.1671 105.7411 108.2008 107.4354 110.9905 111.0028 108.6426 109.0314 109.6634 108.6306 108.6589 108.6176 110.3051 110.2586 110.3172 109.5262 108.3604 108.3637 109.6822 110.3527 110.5138 108.7165 109.4186 108.4013 110.4116 110.1536 109.7008 102.9081 102.624 154.4651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 7 7 41 41 2 2 41 41 2 2 7 7 1 1 1 3 3 3 2 2 9 9 20 20 2 5 2 5 4 4 6 6 4 4 20 20 10 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 4 9 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 20 20 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 7 7 7 7 41 41 41 41 4 4 4 4 4 4 5 5 5 5 5 5 9 9 20 20 7 7 7 7 10 10 10 10 20 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 21 21 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 3 4 3 4 5 8 5 8 42 43 42 43 5 9 20 5 9 20 6 7 6 7 6 7 10 10 21 21 1 8 1 8 11 12 11 12 21 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 22 22 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 179.3556 0.0045 4.2099 -175.1411 0.1455 179.6589 175.3333 -5.1532 -11.0488 168.5658 174.841 -5.5444 -0.1495 -148.7908 119.8873 -179.4927 31.8659 -59.4559 -179.7835 0.2355 -14.7876 165.2314 58.6767 -121.3043 155.1312 6.1828 -44.7411 71.1384 -0.2443 -179.7004 179.7766 0.3205 74.2593 -168.0757 -12.2646 105.4004 -17.291 -171.9011 65.7262 -52.5438 72.4334 -49.9392 -168.2093 -58.0981 -179.1832 59.2931 67.4531 -53.632 -175.1558 -177.1833 61.7316 -59.7922 -179.6539 59.9 -58.9142 27.5313 -169.4008 -70.4821 168.9823 51.8014 178.1603 -61.112 58.3057 -63.961 56.7668 176.1844 55.8749 176.6027 -63.9797 -174.1059 -55.4617 66.7711 62.8792 -178.4766 -56.2438 -51.9298 66.7144 -171.0528 -57.9608 -177.9852 61.9834 -178.107 61.8686 -58.1628 62.4188 -57.6056 -177.637 70.7721 -169.6095 -49.6617 -171.3146 -51.6962 68.2516 -52.2362 67.3822 -172.67 56.942 -63.7139 176.6837 -61.2183 178.1258 58.5234 179.9431 59.2872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.340152 0.000000 2.125348 1.080518 0.000000 2.227747 1.332344 2.139728 0.000000 2.196080 2.137108 3.186676 1.374028 0.000000 3.252572 3.167573 4.177992 2.145832 1.080103 0.000000 1.364642 2.163889 3.199309 2.243033 1.369966 2.213661 0.000000 2.138304 3.190388 4.178608 3.301787 2.235050 2.761610 1.078445 0.000000 4.409630 3.452420 3.926073 2.241329 2.849732 2.733144 4.132883 5.049977 0.000000 5.360826 4.458403 4.933359 3.223926 3.630143 3.256356 4.954365 5.789207 1.016537 0.000000 6.037567 5.180501 5.693277 3.885286 4.142940 3.579733 5.510784 6.283052 2.036659 1.456910 0.000000 5.943280 4.910833 5.196349 3.806281 4.438847 4.195961 5.711046 6.601362 1.621188 1.013933 2.030026 0.000000 7.398979 6.605115 7.141655 5.293020 5.392910 4.661646 6.751468 7.421670 3.310993 2.428881 1.507322 2.724245 0.000000 6.316356 5.330693 5.684223 4.136696 4.635845 4.244094 5.964952 6.812941 2.484986 2.153334 1.098962 2.387074 2.130286 0.000000 5.593697 4.916981 5.577273 3.609161 3.577288 2.884843 4.907796 5.583216 2.322491 2.082066 1.092970 2.916882 2.131512 1.753160 0.000000 7.956957 7.053350 7.470972 5.791675 6.070089 5.440684 7.431544 8.166956 3.626527 2.664656 2.144030 2.540152 1.098394 2.509250 3.044096 0.000000 8.211119 7.453908 7.996868 6.151142 6.186853 5.410593 7.517876 8.135250 4.400265 3.661329 2.374962 3.982860 1.420655 2.560782 2.628955 2.081275 0.000000 7.424761 6.777751 7.424241 5.457163 5.328901 4.479267 6.636081 7.192372 3.568227 2.674208 2.143827 3.120980 1.096759 3.043780 2.461939 1.764990 2.083843 0.000000 9.070329 8.334547 8.888755 7.019641 7.004585 6.176160 8.330437 8.904928 5.187498 4.360584 3.210901 4.601315 1.945777 3.452758 3.502307 2.320916 0.962565 2.318710 0.000000 3.701476 2.719018 3.077015 1.881469 2.718078 3.016764 3.704556 4.672135 2.388530 3.177084 3.189961 3.679575 4.690706 2.979730 2.932519 5.216545 5.221885 5.186697 6.167928 0.000000 4.453749 3.531444 3.766969 2.837526 3.557703 3.762091 4.470793 5.374696 3.154836 3.785142 3.457814 4.225424 4.888442 2.983312 3.180028 5.428937 5.170041 5.517626 6.131487 0.983812 0.000000 4.260734 3.498284 3.554331 3.314628 4.022076 4.480902 4.546696 5.391456 4.314578 5.072386 4.855915 5.491295 6.291420 4.382386 4.497632 6.836322 6.520541 6.887216 7.482138 1.936591 1.410354 0.000000 3.768553 3.491974 3.850432 3.422656 3.634909 4.096531 3.848714 4.472901 4.857775 5.640067 5.414060 6.261819 6.809731 5.181164 4.778028 7.524441 6.999077 7.223365 7.944539 2.613231 2.378906 1.516771 0.000000 5.319233 4.563643 4.518243 4.374564 5.070003 5.443279 5.605702 6.408759 5.128366 5.783373 5.375413 6.129366 6.720941 4.727403 5.063125 7.234960 6.760896 7.423164 7.705200 2.820002 2.021043 1.090938 2.164621 0.000000 3.951898 3.067167 2.818768 3.222209 4.171096 4.829276 4.552066 5.466822 4.430681 5.287651 5.340871 5.582988 6.821475 4.882667 5.123405 7.251546 7.215766 7.407683 8.173511 2.253718 2.073944 1.095176 2.168284 1.763161 0.000000 4.189650 4.192076 4.372852 4.527827 4.703231 5.306029 4.514437 4.962280 6.231432 7.071679 6.917949 7.660508 8.321037 6.660692 6.282049 9.025333 8.490068 8.720448 9.432515 3.995576 3.764183 2.565775 1.511610 2.882475 2.812450 0.000000 4.558066 4.358222 4.834430 4.046149 4.021655 4.220288 4.351659 4.841564 5.173738 5.818208 5.341865 6.515308 6.613303 5.119078 4.578697 7.423122 6.606363 7.015729 7.522817 3.054737 2.653790 2.151216 1.089675 2.476636 3.067280 2.094683 0.000000 2.795623 2.697546 3.291654 2.645192 2.654019 3.225142 2.759914 3.401987 4.358731 5.196098 5.174137 5.890242 6.579556 5.150292 4.498705 7.312545 6.941135 6.852650 7.870315 2.439795 2.620995 2.154500 1.090709 3.065697 2.543429 2.091387 1.765692 0.000000 4.370294 4.784280 5.189837 5.109593 4.884441 5.401160 4.427424 4.544294 6.918852 7.728783 7.564590 8.443918 8.890281 7.477106 6.773313 9.703222 9.031374 9.139308 9.935768 4.902913 4.795523 3.828394 2.423773 4.215633 4.168149 1.493931 2.584330 2.565656 0.000000 3.734457 3.744594 3.641799 4.486230 4.882300 5.712546 4.486620 5.005999 6.412467 7.353694 7.469765 7.833839 8.946069 7.224312 6.970837 9.540140 9.305238 9.337728 10.261037 4.327739 4.298928 3.047391 2.478866 3.502504 2.713761 1.493569 3.389038 2.680273 2.424562 0.000000 5.639155 5.497066 5.535071 5.751504 6.032023 6.541000 5.972445 6.426826 7.203872 7.974276 7.633648 8.495529 8.982215 7.199098 7.041921 9.661404 8.963730 9.503029 9.895551 4.841640 4.333454 3.053793 2.475580 2.800304 3.392796 1.492234 2.672061 3.383980 2.432074 2.439151 0.000000 5.050645 5.410343 5.916703 5.493340 5.137014 5.448663 4.853613 4.908629 7.071053 7.782354 7.433089 8.552300 8.659155 7.350961 6.560290 9.539232 8.649927 8.899106 9.521164 5.084421 4.868225 4.067000 2.627667 4.331315 4.649853 2.110950 2.313901 2.890978 1.085967 3.368473 2.660613 0.000000 5.039868 5.539682 5.831176 6.027359 5.839944 6.415425 5.238293 5.269208 7.920535 8.758990 8.626847 9.446928 9.965908 8.508586 7.852537 10.765365 10.098356 10.222486 11.004601 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0.4550016 0.1719320 0.1388628 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= 807 806 807 807 807 MxSgAt= 43 MxSgA2= 43. 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= 806 806 806 806 806 MxSgAt= 43 MxSgA2= 43. 1 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13102 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= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 126 vectors produced by pass 0 Test12= 4.94D-14 1.00D-09 XBig12= 3.15D-01 1.49D-01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.94D-14 1.00D-09 XBig12= 5.54D-02 6.66D-02. 126 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 6.53D-04 2.54D-03. 126 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 1.19D-05 2.48D-04. 126 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 8.08D-08 2.06D-05. 124 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 2.30D-10 7.88D-07. 58 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 5.25D-13 2.88D-08. 3 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 2.43D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 815 with 132 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 307.211 -17.226 240.866 -1.392 -12.028 299.571 1.30640650e+00 6.46732079e+00 5.03510615e-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 7 6 1 7 6 1 6 1 1 7 6 1 6 1 1 1 8 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 6 8 8 0.017295125 -0.003751182 -0.001567921 -0.000021747 0.000000683 -0.000016603 0.000007341 -0.000002483 0.000004581 0.000015775 0.000006295 0.000005298 -0.000002021 0.000007898 -0.000000433 -0.000003682 -0.000000568 -0.000000470 -0.000003103 0.000008896 0.000008013 0.000003586 -0.000004174 -0.000000160 0.000000493 -0.000009286 -0.000007909 0.000000381 -0.000007956 0.000006431 -0.000004460 0.000008869 0.000001116 -0.000000269 0.000000008 0.000001086 0.000000575 0.000006456 -0.000000381 0.000001629 0.000001877 -0.000001764 0.000000834 0.000002777 -0.000000872 -0.000000275 0.000003023 -0.000000931 0.000000053 0.000003789 -0.000003585 -0.000001322 0.000005029 0.000000198 0.000000040 0.000005887 -0.000002497 -0.000017655 0.000001790 0.000021184 0.000021385 0.000012388 -0.000018563 0.000000234 -0.000016251 0.000002347 0.000003297 0.000005678 -0.000007021 -0.000002388 -0.000001993 -0.000000451 0.000002794 0.000003378 -0.000003995 0.000000828 -0.000007549 0.000003783 0.000003334 0.000002474 -0.000002127 -0.000004043 -0.000002192 0.000002253 0.000002429 0.000001576 0.000000465 0.000002778 -0.000004705 -0.000001122 0.000001444 -0.000004307 -0.000006350 -0.000000243 0.000001719 -0.000003370 0.000000423 -0.000001400 -0.000000799 -0.000001197 -0.000000347 -0.000001452 0.000002574 -0.000005974 0.000000767 0.000001398 -0.000002364 -0.000000455 0.000000674 0.000000458 0.000000780 0.000000985 0.000000670 -0.000004756 0.000002721 -0.000001440 -0.000002111 0.000001395 -0.000001820 -0.000002286 -0.017295963 0.003734284 0.001596548 -0.000007309 -0.000004005 0.000014954 -0.000008845 0.000004095 -0.000011416 0.017295963 0.002212193 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -953.759451076965 -953.759456796995 -0.000005720031 -953.759456800568 -0.000000003572 -953.759456810506 -0.000000009938 -953.759456827519 -0.000000017013 -953.759456827734 -0.000000000215 -953.759456827830 -0.000000000096 -953.759456828 7 9.498877111317e+02 -5.313441206107e+03 1.867499317857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 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) PT448299.700S 2025-06-12T16:37:07.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 10 11 13 17 21 22 23 26 29 30 31 41 42 43 N C N C C N C C O O C C N C C C C O O -0.397542 0.434979 -0.727706 0.131200 0.078439 -0.193062 0.213166 0.233799 -0.268197 -0.283119 0.296717 0.116684 0.159872 0.241528 0.166745 0.219629 0.803837 -0.614181 -0.612787 -0.00000 -18.98362 -18.98334 -18.96059 -18.95924 -14.30668 -14.15372 -14.14284 -14.14047 -10.19341 -10.09902 -10.09610 -10.09296 -10.09247 -10.09164 -10.08127 -10.06537 -10.05754 -10.04123 -10.03942 -1.07501 -1.02395 -0.99414 -0.98995 -0.98213 -0.93686 -0.83889 -0.79135 -0.73247 -0.70823 -0.70758 -0.67817 -0.67187 -0.62968 -0.57448 -0.55442 -0.52282 -0.51639 -0.49661 -0.49340 -0.49055 -0.48173 -0.47549 -0.47032 -0.46042 -0.44595 -0.43807 -0.43213 -0.42235 -0.41403 -0.40808 -0.40287 -0.38997 -0.37898 -0.37798 -0.37518 -0.36490 -0.36396 -0.36294 -0.36043 -0.35794 -0.35595 -0.34537 -0.34418 -0.32233 -0.30183 -0.29633 -0.29472 -0.28712 -0.26028 -0.24510 -0.23561 -0.23267 -0.22537 -0.20629 -0.19064 0.01393 0.02366 0.02754 0.03384 0.04814 0.05199 0.05767 0.05970 0.06947 0.07088 0.07609 0.07738 0.08344 0.08498 0.08956 0.10272 0.10571 0.11048 0.11266 0.11890 0.12551 0.12625 0.13342 0.13802 0.13927 0.14405 0.14869 0.15081 0.15687 0.15830 0.16601 0.17526 0.17878 0.18662 0.18911 0.19333 0.19646 0.20089 0.20730 0.21025 0.22260 0.22694 0.23244 0.23540 0.23902 0.24385 0.25453 0.26086 0.26671 0.27370 0.27625 0.28647 0.29240 0.29605 0.29854 0.30213 0.30803 0.31112 0.32177 0.32450 0.33217 0.33759 0.34555 0.34748 0.35114 0.35649 0.35986 0.36332 0.36590 0.37416 0.38275 0.38348 0.39086 0.39402 0.39738 0.39901 0.40552 0.40821 0.41073 0.41196 0.41774 0.42059 0.42284 0.42474 0.42827 0.43269 0.43574 0.43812 0.44246 0.44709 0.45261 0.45763 0.46009 0.46569 0.46923 0.47099 0.47862 0.48554 0.49002 0.49376 0.50071 0.50627 0.51543 0.52175 0.52805 0.52945 0.53444 0.53704 0.54700 0.55881 0.56320 0.56995 0.57622 0.58259 0.59442 0.59899 0.60231 0.60396 0.61260 0.61901 0.62920 0.63362 0.63926 0.65541 0.66334 0.66630 0.67741 0.68216 0.69036 0.69357 0.70061 0.70620 0.70930 0.71946 0.72852 0.74569 0.75682 0.75941 0.76050 0.77408 0.78143 0.78796 0.79349 0.80555 0.81397 0.81773 0.83047 0.83409 0.84245 0.85331 0.85807 0.86638 0.86992 0.87122 0.88357 0.89152 0.89555 0.90241 0.90663 0.92085 0.92558 0.93828 0.95615 0.96717 0.97596 0.98001 0.98698 0.99376 1.00030 1.01066 1.01903 1.03250 1.03586 1.04992 1.05375 1.05974 1.07060 1.07543 1.09022 1.11571 1.12573 1.14075 1.14458 1.15099 1.16015 1.17771 1.19064 1.20113 1.20312 1.21097 1.22527 1.23366 1.23469 1.24271 1.25881 1.27286 1.28766 1.30085 1.32732 1.33373 1.35812 1.36744 1.37731 1.37974 1.38166 1.39435 1.39947 1.40475 1.41138 1.41780 1.42655 1.43464 1.45166 1.45788 1.46511 1.46806 1.47505 1.48403 1.48672 1.49279 1.49585 1.50370 1.51212 1.52454 1.53134 1.53750 1.54200 1.54611 1.55461 1.56190 1.56397 1.56836 1.57523 1.58276 1.59072 1.59595 1.59918 1.60352 1.61330 1.61718 1.62218 1.63036 1.64548 1.64850 1.66700 1.67686 1.68406 1.69669 1.70037 1.70692 1.71776 1.72900 1.74016 1.74636 1.76847 1.78337 1.78517 1.79330 1.79788 1.81113 1.82122 1.83054 1.83454 1.84202 1.84582 1.85186 1.87002 1.87795 1.88680 1.89135 1.90606 1.91230 1.91899 1.92592 1.93697 1.94661 1.96331 1.96716 1.97386 1.97727 1.97981 1.98614 2.00210 2.01372 2.02066 2.02859 2.03682 2.04732 2.06210 2.06873 2.08759 2.08924 2.10059 2.10959 2.11378 2.12634 2.12999 2.13554 2.14279 2.16060 2.16294 2.20081 2.21125 2.21558 2.24316 2.25577 2.26322 2.27109 2.27412 2.27553 2.28356 2.29522 2.29695 2.30426 2.31741 2.32325 2.32892 2.34591 2.35059 2.35752 2.36678 2.36937 2.39191 2.39464 2.39879 2.41361 2.41951 2.42958 2.43321 2.43697 2.44126 2.45089 2.46166 2.46873 2.47321 2.48441 2.49903 2.50648 2.51238 2.52098 2.52899 2.53329 2.53878 2.54813 2.55469 2.56315 2.58023 2.58462 2.58660 2.59576 2.61456 2.62662 2.63204 2.63800 2.64493 2.64772 2.66052 2.66299 2.67764 2.68275 2.69196 2.70551 2.70873 2.72775 2.74422 2.75450 2.76624 2.76952 2.77231 2.78498 2.78833 2.79711 2.80559 2.81042 2.82121 2.83114 2.84247 2.84612 2.85309 2.86384 2.87626 2.87846 2.89302 2.89978 2.90674 2.91564 2.92151 2.92294 2.94224 2.94428 2.95221 2.95862 2.96140 2.97139 2.98051 2.99090 2.99399 3.00857 3.01216 3.01847 3.02856 3.03523 3.04572 3.05650 3.06150 3.07086 3.07447 3.08961 3.09576 3.10581 3.11644 3.11946 3.12496 3.13092 3.14068 3.14928 3.15541 3.16876 3.17992 3.19010 3.19307 3.20242 3.20850 3.21678 3.22304 3.22563 3.24366 3.24983 3.25822 3.26933 3.27934 3.28139 3.29116 3.29480 3.29784 3.32842 3.33897 3.35463 3.36108 3.36676 3.37202 3.38613 3.39613 3.39931 3.40665 3.41934 3.42028 3.43132 3.43329 3.44849 3.45109 3.46211 3.46717 3.47892 3.48133 3.49155 3.49677 3.50128 3.51334 3.51697 3.52642 3.53192 3.54200 3.55432 3.56216 3.57119 3.58243 3.58533 3.59254 3.60731 3.61075 3.62274 3.62869 3.63822 3.65578 3.66150 3.66868 3.69412 3.69908 3.71380 3.71839 3.73558 3.74141 3.77116 3.77692 3.79009 3.79790 3.82852 3.83858 3.84087 3.85740 3.87121 3.89741 3.90173 3.91280 3.92731 3.93347 3.94130 3.98002 3.99118 3.99966 4.00908 4.01137 4.03989 4.06562 4.08359 4.09874 4.12634 4.12753 4.14639 4.17723 4.19226 4.20457 4.21848 4.23270 4.24460 4.25643 4.27591 4.28790 4.31762 4.32851 4.34317 4.35470 4.37726 4.37965 4.40994 4.42393 4.43441 4.45921 4.48990 4.49191 4.49593 4.52125 4.53652 4.57178 4.58455 4.63917 4.64722 4.66397 4.69062 4.70963 4.74015 4.75860 4.76632 4.79736 4.80693 4.86431 4.90036 4.93615 4.94299 4.95544 4.97401 4.99636 5.02165 5.04950 5.09081 5.19066 5.21679 5.23276 5.24359 5.25238 5.25771 5.27720 5.29882 5.30217 5.30827 5.32350 5.32655 5.33848 5.35376 5.37440 5.38602 5.39508 5.39683 5.40550 5.41207 5.41989 5.43117 5.43656 5.45428 5.46264 5.47541 5.48629 5.49886 5.50294 5.53137 5.54669 5.57332 5.59017 5.59626 5.64196 5.67354 5.71335 5.75521 5.76915 5.77415 5.80344 5.80703 5.82021 5.85393 5.89308 5.90274 5.91910 5.92906 5.96225 6.01663 6.04625 6.06413 6.09179 6.11091 6.12895 6.20647 6.25618 6.40095 6.43072 6.43344 6.44979 6.47361 6.49722 6.56179 6.57813 6.60673 6.63890 6.73078 6.81148 6.83533 6.86516 6.86631 6.87357 6.96362 7.11682 7.16996 7.18839 7.20969 7.22043 7.30964 7.40851 7.62665 7.63277 22.47735 22.49986 22.53428 22.56961 22.59220 22.60258 22.63616 22.66501 22.96007 23.03618 23.93281 32.14825 32.53584 32.60509 32.72159 43.95504 44.12767 44.13122 44.15175 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 N C H N C H C H H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O -0.548655 0.307131 0.120086 -0.726092 0.014259 0.103833 -0.045699 0.107429 0.225067 -0.617389 0.148856 0.196807 0.182189 0.026092 0.038135 0.025945 -0.638389 0.025176 0.370015 0.352613 -0.638771 0.126844 -0.106339 0.075553 0.094731 0.166919 0.118491 0.095611 -0.142471 -0.194910 -0.161152 0.130346 0.125238 0.122384 0.145242 0.136357 0.075595 0.127472 0.130193 0.124472 0.834764 -0.526641 -0.527337 -0.00000 2.29638269e+00 5.93647506e+00 3.84799525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8368 15.0890 0.9781 16.2081 -108.5015 -111.8312 -111.5832 42.3197 2.0608 2.8359 2.1371 -1.1926 -0.9445 42.3197 2.0608 2.8359 -175.7869 138.0381 0.8271 65.1966 106.2918 16.4673 -12.6557 20.6351 4.2081 -1.3986 -5245.3914 -2226.5924 -632.6577 451.9939 -157.6731 182.9866 23.2557 18.5882 14.5623 -1659.4574 -1213.0007 -497.7027 49.6726 18.7800 76.4529 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -953.7594568 4.155E-9 2.443E-6 2.5051689,-1.7946915,-0.7104774,31.4090619,1.3988156,2.2738793 C01 [X(C11H24N4O4)] 2.38208 5.9039167 0.3642015 -0.000000415 0.000002425 -0.000004058 -0.000000915 0.000001308 -0.000004032 -0.000000568 0.000004139 -0.000003562 0.000001170 0.000004563 -0.000000494 0.000001178 -0.000002596 -0.000003335 0.000000912 -0.000003039 -0.000002892 0.000000812 -0.000003791 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-0.000002679 -0.000000630 -0.000000459 0.000003249 0.000001199 -0.000000166 0.000001135 0.000000536 -0.000000994 0.000000874 -0.000002033 0.000000727 -0.000001393 0.000005784 -0.000001162 0.000002597 0.000006125 -0.000000474 0.000000128 0.000003585 0.000001432 -0.000002459 -0.000009841 -0.000000574 0.000003096 -0.000006010 0.000000317 -0.000000338 -0.000004087 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4774,-1.891,.1019;.6269,-1.543,-.8716;.9375,-1.4408,-1.9032;-.6256,-1.3223,-.4529;-.5619,-1.5534,.8985;-1.4343,-1.4576,1.5294;.7228,-1.8978,1.2404;1.1476,-2.152,2.2004;-2.8218,-1.3479,-.8008;-3.8294,-1.3788,-.6646;-4.2915,-.0983,-.1459;-4.2309,-1.5301,-1.5833;-5.7438,-.1933,.2461;-4.1714,.7394,-.8471;-3.699,.1552,.7369;-6.3434,-.497,-.6227;-6.1622,1.0761,.7279;-5.8724,-.9679,1.0118;-7.0882,1.0062,.9812;-1.2213,.4281,-.8041;-1.2734,1.4081,-.8875;.0495,1.8661,-1.0594;.7953,1.6922,.2494;-.0076,2.9164,-1.3496;.5494,1.3263,-1.8706;2.2525,2.095,.2361;.3251,2.2806,1.0368;.7807,.6447,.552;2.834,1.7147,1.5586;2.9973,1.3729,-.8384;2.3985,3.5672,.0458;2.2706,2.2137,2.3419;3.8736,2.028,1.5841;2.7621,.6358,1.6721;2.6924,1.7517,-1.8084;4.0599,1.5477,-.6949;2.7716,.3132,-.7585;1.851,4.0765,.8335;2.0079,3.8456,-.9276;3.4541,3.8171,.1019;3.5157,-2.1909,-.0452;3.6977,-2.1977,-1.2118;3.8497,-2.2523,1.0854; Gaussian 16 GINC-C0309 OSASU81 Checking optimization ES64L-G16RevC.02 123 C1[X(C11H24N4O4)] 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4774,-1.891,.1019;.6269,-1.543,-.8716;.9375,-1.4408,-1.9032;-.6256,-1.3223,-.4529;-.5619,-1.5534,.8985;-1.4343,-1.4576,1.5294;.7228,-1.8978,1.2404;1.1476,-2.152,2.2004;-2.8218,-1.3479,-.8008;-3.8294,-1.3788,-.6646;-4.2915,-.0983,-.1459;-4.2309,-1.5301,-1.5833;-5.7438,-.1933,.2461;-4.1714,.7394,-.8471;-3.699,.1552,.7369;-6.3434,-.497,-.6227;-6.1622,1.0761,.7279;-5.8724,-.9679,1.0118;-7.0882,1.0062,.9812;-1.2213,.4281,-.8041;-1.2734,1.4081,-.8875;.0495,1.8661,-1.0594;.7953,1.6922,.2494;-.0076,2.9164,-1.3496;.5494,1.3263,-1.8706;2.2525,2.095,.2361;.3251,2.2806,1.0368;.7807,.6447,.552;2.834,1.7147,1.5586;2.9973,1.3729,-.8384;2.3985,3.5672,.0458;2.2706,2.2137,2.3419;3.8736,2.028,1.5841;2.7621,.6358,1.6721;2.6924,1.7517,-1.8084;4.0599,1.5477,-.6949;2.7716,.3132,-.7585;1.851,4.0765,.8335;2.0079,3.8456,-.9276;3.4541,3.8171,.1018;3.5157,-2.1909,-.0452;3.6977,-2.1977,-1.2118;3.8497,-2.2523,1.0854; 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 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 4 4 4 5 5 7 9 9 10 10 11 11 11 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 41 41 2 7 41 3 4 5 9 20 6 7 8 10 20 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 1.3387 1.3658 2.0654 1.0822 1.339 1.3725 2.2238 1.882 1.0809 1.3733 1.0802 1.0172 2.3908 1.4568 1.0139 1.5073 1.099 1.093 1.0984 1.4207 1.0968 0.9626 0.9849 1.4105 1.5164 1.0912 1.0951 1.5118 1.0896 1.0905 1.4939 1.4936 1.4916 1.0863 1.086 1.0872 1.0851 1.0864 1.0864 1.0861 1.0851 1.0862 1.1807 1.1805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 7 1 1 3 2 2 2 5 5 4 4 6 1 1 5 4 10 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 4 9 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 1 1 42 1 1 1 2 2 2 4 4 4 4 4 5 5 5 7 7 7 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 20 20 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 41 41 41 7 41 41 3 4 4 5 9 20 9 20 6 7 7 5 8 8 10 20 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 21 21 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 42 43 43 104.8581 127.7981 127.1466 122.3722 114.1902 123.4342 103.692 150.8142 113.0218 101.4158 110.7951 121.4913 109.3142 129.1944 107.9448 121.6502 130.4028 163.2711 133.3018 109.5832 105.9893 109.1592 110.0513 114.0894 108.6325 108.616 109.0781 106.2191 109.7348 108.4005 109.8147 110.766 107.0341 111.0846 107.9176 163.3225 134.7382 106.4888 108.593 107.2133 111.0012 111.4465 110.9979 107.5357 115.8452 110.4618 110.0608 106.1671 105.7411 108.2008 107.4354 110.9905 111.0028 108.6426 109.0314 109.6634 108.6306 108.6589 108.6176 110.3051 110.2586 110.3172 109.5262 108.3604 108.3637 109.6822 110.3527 110.5138 108.7165 109.4186 108.4013 110.4116 110.1536 109.7008 102.9081 102.624 154.4651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 7 7 41 41 2 2 41 41 2 2 7 7 1 1 1 3 3 3 2 2 9 9 20 20 2 5 2 5 4 4 6 6 4 4 20 20 10 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 4 9 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 20 20 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 7 7 7 7 41 41 41 41 4 4 4 4 4 4 5 5 5 5 5 5 9 9 20 20 7 7 7 7 10 10 10 10 20 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 21 21 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 3 4 3 4 5 8 5 8 42 43 42 43 5 9 20 5 9 20 6 7 6 7 6 7 10 10 21 21 1 8 1 8 11 12 11 12 21 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 22 22 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 179.3556 0.0045 4.2099 -175.1411 0.1455 179.6589 175.3333 -5.1532 -11.0488 168.5658 174.841 -5.5444 -0.1495 -148.7908 119.8873 -179.4927 31.8659 -59.4559 -179.7835 0.2355 -14.7876 165.2314 58.6767 -121.3043 155.1312 6.1828 -44.7411 71.1384 -0.2443 -179.7004 179.7766 0.3205 74.2593 -168.0757 -12.2646 105.4004 -17.291 -171.9011 65.7262 -52.5438 72.4334 -49.9392 -168.2093 -58.0981 -179.1832 59.2931 67.4531 -53.632 -175.1558 -177.1833 61.7316 -59.7922 -179.6539 59.9 -58.9142 27.5313 -169.4008 -70.4821 168.9823 51.8014 178.1603 -61.112 58.3057 -63.961 56.7668 176.1844 55.8749 176.6027 -63.9797 -174.1059 -55.4617 66.7711 62.8792 -178.4766 -56.2438 -51.9298 66.7144 -171.0528 -57.9608 -177.9852 61.9834 -178.107 61.8686 -58.1628 62.4188 -57.6056 -177.637 70.7721 -169.6095 -49.6617 -171.3146 -51.6962 68.2516 -52.2362 67.3822 -172.67 56.942 -63.7139 176.6837 -61.2183 178.1258 58.5234 179.9431 59.2872 -60.3152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02675 0.00027 0.00054 0.00125 0.00160 0.00174 0.00204 0.00274 0.00300 0.00328 0.00340 0.00375 0.00397 0.00440 0.00529 0.00591 0.00747 0.00818 0.00922 0.01054 0.01208 0.01329 0.02047 0.02335 0.02633 0.03005 0.03683 0.03827 0.04085 0.04423 0.04466 0.04564 0.04577 0.04585 0.04611 0.04638 0.04659 0.04702 0.04823 0.04960 0.05053 0.05206 0.05310 0.05457 0.05787 0.06166 0.06344 0.07559 0.08168 0.09959 0.10178 0.10263 0.10307 0.10871 0.11781 0.11933 0.12071 0.12466 0.12556 0.13351 0.13601 0.13890 0.14676 0.15003 0.15450 0.15587 0.16152 0.16757 0.17034 0.17398 0.17651 0.17764 0.18038 0.18529 0.19311 0.19452 0.19550 0.20699 0.22030 0.23991 0.24890 0.25625 0.27711 0.29621 0.29882 0.30446 0.31309 0.31367 0.31905 0.32212 0.32326 0.32763 0.33599 0.33673 0.34319 0.34510 0.35136 0.35206 0.35371 0.35402 0.35415 0.35488 0.35510 0.35528 0.35595 0.35639 0.35668 0.36353 0.36700 0.36742 0.38544 0.39285 0.39545 0.42249 0.43878 0.44205 0.44388 0.44722 0.52240 0.54114 0.81868 0.86999 1.00577 R3 A77 A76 A75 R43 1 0.90302 0.33209 -0.16763 -0.16449 -0.06067 R44 A1 A5 A15 A6 Angle between quadratic step and forces= 75.71 degrees. 1 2 0.00012291 0.00000006 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.52981 2.58101 3.90312 2.04504 2.53026 2.59364 4.20233 3.55651 2.04260 2.59523 2.04123 1.92218 4.51797 2.75290 1.91606 2.84842 2.07685 2.06549 2.07568 2.68481 2.07258 1.81899 1.86114 2.66541 2.86557 2.06200 2.06948 2.85693 2.05904 2.06065 2.82309 2.82241 2.81879 2.05272 2.05231 2.05445 2.05053 2.05296 2.05309 2.05243 2.05059 2.05256 2.23123 2.23076 1.83012 2.23050 2.21913 2.13580 1.99300 2.15433 1.80977 2.63220 1.97260 1.77004 1.93374 2.12042 1.90789 2.25487 1.88399 2.12320 2.27596 2.84962 2.32656 1.91259 1.84986 1.90519 1.92076 1.99124 1.89600 1.89571 1.90377 1.85387 1.91523 1.89194 1.91663 1.93323 1.86810 1.93879 1.88352 2.85052 2.35163 1.85858 1.89531 1.87122 1.93734 1.94511 1.93728 1.87685 2.02188 1.92792 1.92092 1.85297 1.84553 1.88846 1.87510 1.93715 1.93736 1.89617 1.90296 1.91399 1.89596 1.89646 1.89573 1.92519 1.92438 1.92540 1.91159 1.89125 1.89130 1.91432 1.92602 1.92883 1.89746 1.90971 1.89196 1.92705 1.92254 1.91464 1.79608 1.79113 2.69592 3.13035 0.00008 0.07348 -3.05679 0.00254 3.13564 3.06014 -0.08994 -0.19284 2.94203 3.05155 -0.09677 -0.00261 -2.59689 2.09243 -3.13274 0.55617 -1.03770 -3.13781 0.00411 -0.25809 2.88383 1.02410 -2.11716 2.70755 0.10791 -0.78088 1.24160 -0.00426 -3.13636 3.13769 0.00559 1.29607 -2.93347 -0.21406 1.83958 -0.30179 -3.00024 1.14714 -0.91706 1.26420 -0.87160 -2.93581 -1.01400 -3.12734 1.03486 1.17728 -0.93606 -3.05704 -3.09243 1.07742 -1.04357 -3.13555 1.04545 -1.02825 0.48051 -2.95660 -1.23014 2.94930 0.90410 3.10948 -1.06660 1.01763 -1.11633 0.99077 3.07500 0.97520 3.08230 -1.11666 -3.03872 -0.96799 1.16538 1.09745 -3.11501 -0.98164 -0.90635 1.16439 -2.98543 -1.01161 -3.10643 1.08181 -3.10855 1.07981 -1.01513 1.08941 -1.00541 -3.10035 1.23521 -2.96024 -0.86676 -2.99000 -0.90227 1.19122 -0.91169 1.17604 -3.01366 0.99383 -1.11202 3.08371 -1.06846 3.10888 1.02143 3.14060 1.03476 -1.05270 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 -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 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 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 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -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 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 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 -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 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 -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 -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 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 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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-0.00002 -0.00040 -0.00038 0.00012 0.00014 -0.00024 0.00006 0.00007 0.00006 0.00004 0.00005 0.00004 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00006 -0.00001 -0.00000 -0.00000 0.00008 0.00005 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 0.00007 0.00008 0.00008 0.00006 0.00007 0.00007 0.00005 0.00006 0.00006 0.00010 0.00011 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00011 0.00014 0.00014 0.00014 0.00014 0.00015 0.00014 0.00014 0.00015 0.00014 0.00022 0.00022 0.00022 0.00022 0.00022 0.00022 0.00021 0.00021 0.00021 -0.00000 -0.00000 -0.00004 -0.00000 -0.00000 -0.00000 0.00011 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00019 -0.00003 0.00011 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00019 -0.00005 0.00002 0.00001 0.00001 -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 -0.00007 0.00006 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00009 -0.00006 -0.00001 0.00001 0.00007 0.00008 -0.00002 -0.00003 -0.00011 -0.00012 -0.00002 0.00015 0.00018 0.00001 0.00018 0.00021 0.00001 0.00001 -0.00016 -0.00016 -0.00005 -0.00005 0.00030 0.00049 -0.00020 -0.00010 0.00000 -0.00002 -0.00000 -0.00002 -0.00040 -0.00038 0.00012 0.00014 -0.00024 0.00006 0.00007 0.00006 0.00004 0.00005 0.00004 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00006 -0.00001 -0.00000 -0.00000 0.00008 0.00005 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 0.00007 0.00008 0.00008 0.00006 0.00007 0.00007 0.00005 0.00006 0.00006 0.00010 0.00011 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00011 0.00014 0.00014 0.00014 0.00014 0.00015 0.00014 0.00014 0.00015 0.00014 0.00022 0.00022 0.00022 0.00022 0.00022 0.00022 0.00021 0.00021 0.00021 2.52981 2.58100 3.90308 2.04504 2.53026 2.59364 4.20244 3.55640 2.04260 2.59523 2.04123 1.92218 4.51815 2.75290 1.91606 2.84842 2.07685 2.06549 2.07568 2.68481 2.07258 1.81899 1.86115 2.66541 2.86558 2.06200 2.06948 2.85693 2.05904 2.06065 2.82309 2.82241 2.81880 2.05272 2.05231 2.05445 2.05053 2.05296 2.05309 2.05243 2.05059 2.05256 2.23123 2.23077 1.83012 2.23052 2.21911 2.13580 1.99299 2.15434 1.80977 2.63202 1.97258 1.77015 1.93391 2.12042 1.90789 2.25487 1.88399 2.12320 2.27596 2.84943 2.32650 1.91260 1.84987 1.90519 1.92075 1.99124 1.89600 1.89570 1.90378 1.85388 1.91523 1.89195 1.91663 1.93323 1.86810 1.93879 1.88352 2.85044 2.35169 1.85858 1.89533 1.87123 1.93733 1.94511 1.93727 1.87685 2.02186 1.92793 1.92092 1.85297 1.84552 1.88847 1.87511 1.93714 1.93736 1.89618 1.90295 1.91399 1.89596 1.89646 1.89574 1.92518 1.92438 1.92539 1.91159 1.89125 1.89130 1.91432 1.92602 1.92882 1.89746 1.90972 1.89196 1.92704 1.92254 1.91464 1.79610 1.79112 2.69591 3.13033 0.00010 0.07339 -3.05685 0.00253 3.13564 3.06021 -0.08986 -0.19285 2.94200 3.05144 -0.09689 -0.00263 -2.59674 2.09261 -3.13273 0.55635 -1.03749 -3.13780 0.00412 -0.25825 2.88367 1.02406 -2.11721 2.70785 0.10840 -0.78108 1.24150 -0.00426 -3.13638 3.13769 0.00557 1.29567 -2.93386 -0.21394 1.83972 -0.30203 -3.00018 1.14721 -0.91700 1.26424 -0.87155 -2.93576 -1.01394 -3.12727 1.03492 1.17734 -0.93600 -3.05699 -3.09237 1.07748 -1.04351 -3.13556 1.04545 -1.02825 0.48059 -2.95655 -1.23013 2.94930 0.90411 3.10949 -1.06659 1.01765 -1.11631 0.99080 3.07504 0.97521 3.08232 -1.11662 -3.03865 -0.96791 1.16545 1.09751 -3.11494 -0.98157 -0.90629 1.16445 -2.98537 -1.01150 -3.10632 1.08193 -3.10845 1.07992 -1.01502 1.08951 -1.00530 -3.10024 1.23534 -2.96010 -0.86662 -2.98986 -0.90212 1.19136 -0.91155 1.17619 -3.01352 0.99405 -1.11180 3.08393 -1.06824 3.10910 1.02164 3.14081 1.03497 -1.05249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000444 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.423131e-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 1 1 1 2 2 4 4 4 5 5 7 9 9 10 10 11 11 11 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 41 41 2 7 41 3 4 5 9 20 6 7 8 10 20 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 1.3387 1.3658 2.0654 1.0822 1.339 1.3725 2.2238 1.882 1.0809 1.3733 1.0802 1.0172 2.3908 1.4568 1.0139 1.5073 1.099 1.093 1.0984 1.4207 1.0968 0.9626 0.9849 1.4105 1.5164 1.0912 1.0951 1.5118 1.0896 1.0905 1.4939 1.4936 1.4916 1.0863 1.086 1.0872 1.0851 1.0864 1.0864 1.0861 1.0851 1.0862 1.1807 1.1805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 7 1 1 3 2 2 2 5 5 4 4 6 1 1 5 4 10 9 9 11 10 10 10 13 13 14 11 11 11 16 16 17 13 4 9 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 1 1 42 1 1 1 2 2 2 4 4 4 4 4 5 5 5 7 7 7 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 20 20 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 41 41 41 7 41 41 3 4 4 5 9 20 9 20 6 7 7 5 8 8 10 20 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 21 21 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 42 43 43 104.8581 127.7981 127.1466 122.3722 114.1902 123.4342 103.692 150.8142 113.0218 101.4158 110.7951 121.4913 109.3142 129.1944 107.9448 121.6502 130.4028 163.2711 133.3018 109.5832 105.9893 109.1592 110.0513 114.0894 108.6325 108.616 109.0781 106.2191 109.7348 108.4005 109.8147 110.766 107.0341 111.0846 107.9176 163.3225 134.7382 106.4888 108.593 107.2133 111.0012 111.4465 110.9979 107.5357 115.8452 110.4618 110.0608 106.1671 105.7411 108.2008 107.4354 110.9905 111.0028 108.6426 109.0314 109.6634 108.6306 108.6589 108.6176 110.3051 110.2586 110.3172 109.5262 108.3604 108.3637 109.6822 110.3527 110.5138 108.7165 109.4186 108.4013 110.4116 110.1536 109.7008 102.9081 102.624 154.4651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 7 7 41 41 2 2 41 41 2 2 7 7 1 1 1 3 3 3 2 2 9 9 20 20 2 5 2 5 4 4 6 6 4 4 20 20 10 9 9 9 12 12 12 10 10 10 14 14 14 15 15 15 11 16 18 4 9 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 20 20 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 7 7 7 7 41 41 41 41 4 4 4 4 4 4 5 5 5 5 5 5 9 9 20 20 7 7 7 7 10 10 10 10 20 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 21 21 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 3 4 3 4 5 8 5 8 42 43 42 43 5 9 20 5 9 20 6 7 6 7 6 7 10 10 21 21 1 8 1 8 11 12 11 12 21 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 19 19 22 22 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 179.3556 0.0045 4.2099 -175.1411 0.1455 179.6589 175.3333 -5.1532 -11.0488 168.5658 174.841 -5.5444 -0.1495 -148.7908 119.8873 -179.4927 31.8659 -59.4559 -179.7835 0.2355 -14.7876 165.2314 58.6767 -121.3043 155.1312 6.1828 -44.7411 71.1384 -0.2443 -179.7004 179.7766 0.3205 74.2593 -168.0757 -12.2646 105.4004 -17.291 -171.9011 65.7262 -52.5438 72.4334 -49.9392 -168.2093 -58.0981 -179.1832 59.2931 67.4531 -53.632 -175.1558 -177.1833 61.7316 -59.7922 -179.6539 59.9 -58.9142 27.5313 -169.4008 -70.4821 168.9823 51.8014 178.1603 -61.112 58.3057 -63.961 56.7668 176.1844 55.8749 176.6027 -63.9797 -174.1059 -55.4617 66.7711 62.8792 -178.4766 -56.2438 -51.9298 66.7144 -171.0528 -57.9608 -177.9852 61.9834 -178.107 61.8686 -58.1628 62.4188 -57.6056 -177.637 70.7721 -169.6095 -49.6617 -171.3146 -51.6962 68.2516 -52.2362 67.3822 -172.67 56.942 -63.7139 176.6837 -61.2183 178.1258 58.5234 179.9431 59.2872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 828 A 733 A 733 1161 828 75 75 1542.2883561438 43 43 43 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.338719 0.000000 2.124773 1.082187 0.000000 2.248105 1.338956 2.135572 0.000000 2.215244 2.132258 3.179667 1.372494 0.000000 3.271650 3.165557 4.172365 2.145224 1.080900 0.000000 1.365810 2.143670 3.183826 2.239788 1.373336 2.220493 0.000000 2.140211 3.174764 4.170066 3.297406 2.230659 2.756584 1.080175 0.000000 4.426446 3.455000 3.918755 2.223778 2.834982 2.714271 4.127155 5.040879 0.000000 5.386286 4.464133 4.925570 3.211280 3.626333 3.249083 4.961962 5.794561 1.017176 0.000000 6.046090 5.177275 5.677363 3.876967 4.137349 3.580206 5.504831 6.269503 2.037193 1.456772 0.000000 5.962782 4.909678 5.179053 3.784055 4.429586 4.185119 5.713800 6.605415 1.622004 1.013934 2.029723 0.000000 7.419523 6.607362 7.128528 5.287667 5.397017 4.670915 6.761038 7.426172 3.311668 2.428975 1.507320 2.724489 0.000000 6.303073 5.313529 5.654144 4.120487 4.618689 4.238679 5.938497 6.777868 2.486017 2.153366 1.099022 2.386671 2.130141 0.000000 5.602240 4.917749 5.569031 3.611655 3.575817 2.891004 4.901081 5.563677 2.322308 2.081898 1.093008 2.916576 2.131592 1.753156 0.000000 7.977060 7.052761 7.452661 5.779549 6.070888 5.445517 7.440761 8.174622 3.627285 2.664512 2.143973 2.540264 1.098404 2.509295 3.044122 0.000000 8.219433 7.450501 7.978928 6.148193 6.189207 5.423540 7.517317 8.125391 4.401226 3.661651 2.375392 3.982992 1.420742 2.560761 2.629744 2.081247 0.000000 7.463173 6.791045 7.422597 5.458877 5.343827 4.494890 6.664341 7.217683 3.568680 2.674487 2.143755 3.121700 1.096764 3.043633 2.461799 1.764990 2.083872 0.000000 9.084975 8.333922 8.872408 7.017382 7.010765 6.191721 8.337426 8.904465 5.188378 4.360832 3.211249 4.601520 1.945893 3.452795 3.502968 2.320935 0.962567 2.318696 0.000000 3.671855 2.702929 3.059650 1.882023 2.694415 3.007749 3.656417 4.614753 2.390804 3.175901 3.183716 3.674134 4.684216 2.966745 2.930494 5.208093 5.213349 5.184425 6.159676 0.000000 4.407948 3.510018 3.746452 2.839570 3.530718 3.752239 4.409235 5.298158 3.162379 3.788050 3.453661 4.226561 4.881987 2.974398 3.176731 5.422549 5.159444 5.513865 6.120885 0.984874 0.000000 4.183737 3.462720 3.526457 3.314981 3.987469 4.466626 4.461975 5.289377 4.317555 5.072561 4.851533 5.489104 6.285527 4.373829 4.495001 6.829629 6.511820 6.884025 7.473311 1.935964 1.410472 0.000000 3.650597 3.428051 3.803890 3.405784 3.577343 4.065867 3.725007 4.325377 4.840385 5.626246 5.407205 6.245402 6.805557 5.174791 4.774830 7.517611 7.001114 7.219116 7.947090 2.602821 2.377561 1.516396 0.000000 5.236764 4.529593 4.492740 4.376325 5.033901 5.427378 5.515259 6.294926 5.138645 5.790003 5.374861 6.136967 6.717202 4.725373 5.060073 7.233396 6.751460 7.420225 7.695251 2.821766 2.022616 1.091165 2.167965 0.000000 3.886342 3.039246 2.794383 3.225746 4.146759 4.821377 4.483673 5.387962 4.434093 5.286366 5.332729 5.576073 6.811313 4.865971 5.120476 7.238233 7.201411 7.403409 8.158929 2.253823 2.072652 1.095124 2.165383 1.763525 0.000000 4.062873 4.135696 4.336727 4.520543 4.655073 5.280683 4.392086 4.807901 6.219098 7.061675 6.912272 7.647563 8.317250 6.654082 6.279585 9.019114 8.490362 8.717540 9.433376 3.990941 3.763773 2.565905 1.511823 2.880479 2.815983 0.000000 4.427629 4.283961 4.781926 4.012883 3.937623 4.160776 4.202172 4.655976 5.142558 5.791857 5.326423 6.491783 6.601294 5.113011 4.560763 7.411990 6.605393 6.997276 7.522262 3.035098 2.649382 2.154503 1.089596 2.491990 3.068228 2.095271 0.000000 2.667964 2.614593 3.225159 2.618449 2.598871 3.206439 2.634694 3.267063 4.333428 5.179505 5.173558 5.865563 6.585187 5.146767 4.510103 7.309958 6.958460 6.861096 7.888851 2.427704 2.621803 2.150101 1.090450 3.065610 2.527272 2.090257 1.765938 0.000000 4.118674 4.624859 5.053470 5.023745 4.759008 5.318159 4.196235 4.266983 6.850914 7.675503 7.547517 8.385288 8.884951 7.470905 6.766636 9.688880 9.057012 9.126681 9.964229 4.866554 4.790422 3.824989 2.422981 4.239888 4.138853 1.493914 2.624325 2.524759 0.000000 3.721277 3.757992 3.646046 4.531909 4.924238 5.766964 4.493575 5.008091 6.423954 7.362491 7.467976 7.824933 8.946327 7.196660 6.986053 9.528492 9.297213 9.358096 10.254918 4.323302 4.271162 2.996957 2.476691 3.416596 2.657103 1.493554 3.388323 2.716061 2.426721 0.000000 5.535685 5.485788 5.568908 5.770662 5.975893 6.491554 5.839607 6.238300 7.219912 7.984628 7.630774 8.519705 8.971006 7.208149 7.021325 9.663608 8.941847 9.481969 9.870749 4.866142 4.360707 3.103730 2.475301 2.856578 3.480445 1.491641 2.633730 3.378539 2.431062 2.440290 0.000000 4.742897 5.209626 5.757820 5.357364 4.929193 5.278690 4.529137 4.510017 6.963772 7.691202 7.388850 8.467115 8.626502 7.337726 6.515303 9.504576 8.660862 8.843033 9.533964 5.027788 4.861830 4.077110 2.612810 4.394430 4.636285 2.109160 2.343617 2.808066 1.086252 3.368814 2.668397 0.000000 4.826742 5.415068 5.728347 5.967918 5.741931 6.350278 5.045532 5.028260 7.868482 8.717712 8.612894 9.400776 9.960841 8.502494 7.846567 10.753211 10.117073 10.212052 11.025776 5.849859 5.743171 4.651636 3.371892 4.945607 4.845371 2.109360 3.599259 3.541864 1.086035 2.658049 2.628884 1.782744 0.000000 3.240507 3.971941 4.519279 4.452641 4.054619 4.691747 3.280892 3.264618 6.421106 7.277803 7.320977 8.011889 8.664366 7.377672 6.546059 9.458272 8.984856 8.806899 9.881422 4.694896 4.840733 4.041376 2.647294 4.690705 4.233637 2.109675 3.007893 2.276124 1.087170 2.626992 3.371912 1.783172 1.783629 0.000000 4.288945 3.999824 3.644224 4.721798 5.370384 6.202435 5.147124 5.804815 6.405412 7.324031 7.413523 7.664996 8.897923 7.004276 7.062342 9.386549 9.235399 9.418288 10.197904 4.251769 4.085779 2.749328 2.799434 2.976026 2.185681 2.119316 3.738819 3.232866 3.370202 1.085096 2.611591 4.197159 3.602861 3.655665 0.000000 4.373720 4.622675 4.487819 5.499938 5.789376 6.645756 5.172330 5.527421 7.466893 8.414660 8.529735 8.888170 10.001483 8.272292 8.011838 10.602582 10.331414 10.387064 11.286407 5.399717 5.338618 4.039507 3.401477 4.341243 3.708805 2.105497 4.181436 3.622647 2.570781 1.086379 2.717897 3.587061 2.336478 2.849300 1.775307 0.000000 2.697041 2.838645 2.783998 3.782745 4.164387 5.104923 3.616841 4.179703 5.835057 6.815053 7.101537 7.287869 8.589438 6.956638 6.643028 9.151956 9.088696 8.915911 10.036083 3.994862 4.192566 3.148322 2.612152 3.853572 2.683577 2.105589 3.616484 2.406486 2.708698 1.086447 3.372609 3.670850 3.105262 2.451937 1.782649 1.785445 0.000000 6.023771 5.998650 6.226068 6.077383 6.125474 6.473298 6.093451 6.415375 7.343743 8.016945 7.491224 8.617676 8.732554 7.087318 6.796211 9.496599 8.557162 9.226497 9.452952 5.042963 4.454672 3.422640 2.672119 3.092938 4.070625 2.108157 2.365380 3.605804 2.658954 3.379083 1.086101 2.433339 2.974889 3.656644 3.618305 3.689114 4.188568 0.000000 5.852399 5.563027 5.481214 5.819574 6.251989 6.783040 6.272011 6.818786 7.093321 7.838205 7.473118 8.261404 8.819242 6.916541 6.997004 9.417796 8.784133 9.435535 9.718255 4.703449 4.087805 2.787696 2.737250 2.259141 3.059999 2.116309 3.023207 3.733748 3.377036 2.664796 1.085124 3.663510 3.618369 4.198761 2.372555 3.089537 3.617997 1.783025 0.000000 6.040700 6.137651 6.164296 6.585158 6.753116 7.331891 6.435522 6.734535 8.177969 8.979616 8.682466 9.512667 10.035186 8.277701 8.060956 10.729693 10.018849 10.521712 10.945950 5.845102 5.397325 4.092199 3.406713 3.860187 4.304874 2.104195 3.609070 4.172975 2.631874 2.658305 1.086169 2.998203 2.360872 3.614539 2.914662 2.480300 3.671960 1.781088 1.775361 0.000000 2.065445 3.073682 3.265209 4.250978 4.233622 5.245894 3.088440 3.263730 6.437819 7.415725 8.083343 7.925355 9.476997 8.265624 7.626719 10.020180 10.243624 9.526163 11.122817 5.465746 6.049576 5.431600 4.750367 6.340313 4.949957 4.477017 5.598606 3.984682 4.276746 3.687676 5.866184 5.162242 4.536772 3.392283 4.396704 3.833526 2.707965 6.543945 6.284260 6.010146 0.000000 2.598018 3.158204 2.944439 4.475872 4.797171 5.865129 3.866897 4.260070 6.587550 7.591275 8.328910 7.965328 9.761453 8.407288 8.002785 10.201163 10.568735 9.901669 11.463442 5.590914 6.149719 5.463259 5.068591 6.316837 4.771265 4.755232 6.040310 4.438403 4.871110 3.657800 6.041799 5.841686 5.069972 4.149829 4.118799 3.798248 2.714367 6.852634 6.281581 6.161408 1.180715 0.000000 2.593321 3.836514 4.250948 4.822789 4.470509 5.361829 3.150690 2.924815 6.991757 7.924237 8.510812 8.540415 9.847800 8.776221 7.930918 10.483196 10.556664 9.806781 11.413403 6.039007 6.598192 6.000194 5.058368 6.893678 5.695281 4.708582 5.742067 4.253927 4.122155 4.191590 6.087084 4.900705 4.309327 3.141385 5.073959 4.201613 3.338223 6.641595 6.680445 6.161256 1.180470 2.302804 0.000000 C11H24N4O4 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4497,-1.8939,.079;.5885,-1.5529,-.8875;.8915,-1.4402,-1.9203;-.6647,-1.3532,-.4604;-.5896,-1.5911,.8893;-1.4597,-1.512,1.5258;.702,-1.9184,1.2217;1.1362,-2.1718,2.1778;-2.8623,-1.4095,-.7957;-3.8685,-1.4562,-.6539;-4.3464,-.1857,-.125;-4.2731,-1.6082,-1.5711;-5.7949,-.3045,.2748;-4.2429,.6577,-.822;-3.7526,.0715,.7558;-6.395,-.612,-.5922;-6.2292,.9558,.7665;-5.9074,-1.0853,1.0367;-7.1526,.8707,1.0247;-1.2884,.3901,-.7979;-1.3555,1.3696,-.8752;-.0405,1.8482,-1.0522;.7155,1.678,.2512;-.1149,2.8992,-1.3359;.4625,1.3206,-1.8694;2.1664,2.1024,.2319;.2412,2.2547,1.0448;.7181,.6286,.5478;2.7613,1.7232,1.5487;2.9155,1.3977,-.8511;2.2895,3.5777,.0493;2.1951,2.2092,2.3381;3.7962,2.0518,1.57;2.706,.6428,1.6563;2.5993,1.7774,-1.8171;3.9762,1.5874,-.7128;2.706,.3342,-.7761;1.7391,4.0742,.8431;1.889,3.8558,-.9201;3.3415,3.8429,.1007;3.4913,-2.1626,-.0817;3.6666,-2.16,-1.2493;3.8328,-2.2255,1.0465; 0.4550016 0.1719320 0.1388628 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= 806 806 806 806 806 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -953.759456827866 -953.759456828 1 9.498877082554e+02 -5.313441217329e+03 1.867499331955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13102 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.94D-14 1.00D-09 XBig12= 1.91D+02 5.24D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.94D-14 1.00D-09 XBig12= 6.90D+01 2.60D+00. 129 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 1.17D+00 1.27D-01. 129 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 1.69D-02 1.03D-02. 129 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 8.03D-05 6.25D-04. 124 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 2.51D-07 6.35D-05. 56 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 6.19D-10 1.95D-06. 3 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 1.36D-12 9.21D-08. 3 vectors produced by pass 8 Test12= 4.94D-14 1.00D-09 XBig12= 3.12D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 831 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.904 -9.871 218.208 -1.407 -5.508 249.076 308.107 -13.061 240.955 -0.094 -8.042 304.862 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT39014.200S 2025-06-12T17:01:26.000 -18.98362 -18.98334 -18.96059 -18.95924 -14.30668 -14.15372 -14.14284 -14.14047 -10.19341 -10.09902 -10.09610 -10.09296 -10.09247 -10.09164 -10.08127 -10.06537 -10.05754 -10.04123 -10.03942 -1.07501 -1.02395 -0.99414 -0.98995 -0.98213 -0.93685 -0.83889 -0.79135 -0.73247 -0.70823 -0.70758 -0.67817 -0.67187 -0.62968 -0.57448 -0.55442 -0.52282 -0.51639 -0.49661 -0.49340 -0.49055 -0.48173 -0.47549 -0.47032 -0.46042 -0.44595 -0.43807 -0.43213 -0.42235 -0.41403 -0.40808 -0.40287 -0.38997 -0.37898 -0.37798 -0.37518 -0.36490 -0.36396 -0.36294 -0.36043 -0.35794 -0.35595 -0.34537 -0.34418 -0.32233 -0.30183 -0.29633 -0.29472 -0.28712 -0.26028 -0.24510 -0.23561 -0.23267 -0.22537 -0.20629 -0.19064 0.01393 0.02366 0.02754 0.03384 0.04814 0.05199 0.05767 0.05970 0.06947 0.07088 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C H N C H C H H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O -0.548656 0.307133 0.120086 -0.726092 0.014259 0.103833 -0.045699 0.107429 0.225067 -0.617389 0.148856 0.196807 0.182189 0.026092 0.038135 0.025945 -0.638389 0.025176 0.370015 0.352612 -0.638771 0.126844 -0.106339 0.075553 0.094731 0.166918 0.118491 0.095611 -0.142471 -0.194909 -0.161152 0.130346 0.125238 0.122384 0.145242 0.136356 0.075595 0.127472 0.130193 0.124472 0.834763 -0.526642 -0.527335 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 10 11 13 17 21 22 23 26 29 30 31 41 42 43 N C N C C N C C O O C C N C C C C O O -0.548656 0.427219 -0.726092 0.118092 0.061730 -0.195516 0.213083 0.233310 -0.268375 -0.286158 0.297128 0.107763 0.166918 0.235496 0.162285 0.220986 0.834763 -0.526642 -0.527335 0.00000 2.29638322e+00 5.93647666e+00 3.84801661e-01 2.73903506e+02 -9.87130788e+00 2.18207597e+02 -1.40683149e+00 -5.50839077e+00 2.49076311e+02 -252.4714 -0.0012 -0.0007 0.0005 4.5920 7.1131 13.6935 21.1589 33.5546 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -252.4700 20.3938 33.5096 39.0774 47.3632 47.8783 49.6846 55.6774 68.3078 77.0993 91.6363 102.4456 111.5909 114.4022 116.5216 133.5445 153.1746 158.9948 188.1578 219.4502 253.8338 270.6330 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6.595 2 0.594 1.983 5.610 3 0.594 1.981 5.305 4 0.595 1.979 4.925 5 0.595 1.978 4.903 6 0.595 1.978 4.830 7 0.596 1.975 4.605 8 0.598 1.969 4.202 9 0.599 1.964 3.963 10 0.602 1.955 3.625 11 0.605 1.947 3.407 12 0.607 1.940 3.241 13 0.607 1.937 3.193 14 0.608 1.936 3.157 15 0.613 1.920 2.894 16 0.619 1.899 2.632 17 0.621 1.893 2.562 18 0.633 1.856 2.246 19 0.647 1.811 1.964 20 0.665 1.756 1.704 21 0.674 1.727 1.592 22 0.681 1.708 1.524 23 0.692 1.676 1.424 24 0.699 1.656 1.365 25 0.727 1.574 1.164 26 0.735 1.554 1.121 27 0.738 1.545 1.103 28 0.741 1.537 1.086 29 0.749 1.516 1.045 30 0.805 1.369 0.807 31 0.816 1.342 0.771 32 0.848 1.268 0.679 33 0.860 1.241 0.648 34 0.885 1.185 0.588 0.182999e+27 26.262449 60.471524 0.121820e+12 11.085717 25.525807 0.100000e+01 0.000000 0.000000 0.180402e+09 8.256242 19.010699 0.832703e+07 6.920490 15.935018 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8368 15.0890 0.9781 16.2081 -108.5015 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