Gaussian 16 GINC-C0170 OSASU81 Checking optimization ES64L-G16RevC.02 17-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 75 75 733 (5D, 7F) def2TZVP 123 123 123 123 C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] RM06L def2TZVP FTS #pguess=read geom=checkpoint opt=(TS,noeigen,readFC,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;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7841,-2.2673,-1.5123;.8792,-1.3105,-1.7452;.9248,-.6653,-2.6146;-.0923,-1.1898,-.8207;.2212,-2.1653,.0902;-.3771,-2.3283,.9763;1.3584,-2.8154,-.3317;1.885,-3.6374,.134;-3.019,-.513,-.4558;-3.3605,.8769,-.712;-3.6529,-1.1458,-.9315;-4.7773,1.1588,-.2807;-3.2402,1.1426,-1.7682;-2.6708,1.5062,-.1455;-5.4691,.5009,-.8233;-5.0522,2.5219,-.5547;-4.8945,.9385,.7883;-5.9562,2.7045,-.2785;-.1112,.5031,-.0495;.1398,1.3711,.347;1.4659,1.6256,-.0574;2.3835,.6396,.6393;1.6983,2.6521,.2305;1.5687,1.5576,-1.146;3.8483,.7471,.2829;2.3241,.7706,1.7194;2.0931,-.3848,.4009;4.5805,-.2906,1.0679;4.0651,.4835,-1.1718;4.3856,2.0928,.6364;4.4298,-.0983,2.1263;5.6365,-.231,.8207;4.1857,-1.2677,.8029;3.6189,1.2833,-1.7539;5.1355,.4536,-1.3549;3.6059,-.4711,-1.4215;4.1902,2.2817,1.6883;3.9049,2.8461,.0209;5.4551,2.0949,.4475;-2.9417,-.9703,1.541;-2.3887,-.0333,2.006;-3.4585,-2.0326,1.6116;-2.0617,-.7216,-.7591; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1789997/Gau-819231.inp" -scrdir="/tmp/slurmtmp.1789997/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m0 1/5=1,10=3,11=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=1,72=4,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=4/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/5=1,11=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 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 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 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 1.0078250 2 0 1 2 0 1 0 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 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 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 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 828 A 733 A 1161 828 1551.3646058181 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 3 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02237 0.00103 0.00126 0.00170 0.00174 0.00202 0.00293 0.00321 0.00341 0.00399 0.00415 0.00462 0.00505 0.00618 0.00724 0.00921 0.01025 0.01134 0.01392 0.01425 0.01700 0.02137 0.02298 0.02496 0.03032 0.03235 0.03750 0.03804 0.03847 0.04060 0.04557 0.04568 0.04584 0.04607 0.04649 0.04675 0.04677 0.04869 0.04886 0.05130 0.05318 0.05419 0.05540 0.05999 0.06186 0.06312 0.06944 0.07304 0.07452 0.09217 0.09980 0.10165 0.10224 0.10262 0.10457 0.11075 0.11357 0.11917 0.12554 0.12588 0.13404 0.13664 0.13895 0.14372 0.14689 0.15285 0.16096 0.16465 0.17086 0.17259 0.17422 0.17780 0.17899 0.18740 0.19295 0.19358 0.19580 0.20229 0.23137 0.23381 0.24618 0.25087 0.27904 0.29874 0.29977 0.30520 0.31213 0.31788 0.32000 0.32602 0.32687 0.32893 0.33534 0.33705 0.34340 0.34523 0.34863 0.35312 0.35349 0.35421 0.35483 0.35487 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-0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.52709 2.58794 2.04781 2.54465 2.59091 3.51816 3.81452 2.04381 2.60039 2.04398 2.74800 1.91652 3.84408 1.93906 2.84892 2.07021 2.06366 2.07503 2.67799 2.07447 1.81928 1.86452 2.66369 2.86566 2.06185 2.07024 2.85595 2.05907 2.06195 2.82141 2.82368 2.81837 2.05269 2.05253 2.05362 2.05062 2.05301 2.05679 2.05298 2.05038 2.05236 2.23832 2.23881 1.79890 2.13808 2.01833 2.12674 1.80018 1.95039 2.40293 1.95566 1.95410 1.33481 2.12364 1.89795 2.26158 1.90942 2.12228 2.25147 1.94790 1.97654 1.94188 1.91458 1.89569 1.77906 1.92780 1.95398 1.88678 1.91169 1.91559 1.86668 1.91639 1.88207 1.91916 1.93770 1.86907 1.93978 1.88501 1.85797 1.89658 1.86955 1.94150 1.94082 1.93840 1.87614 2.01742 1.92230 1.92717 1.85259 1.84760 1.89110 1.87750 1.93646 1.93624 1.89453 1.90269 1.91530 1.89785 1.89552 1.89504 1.92506 1.92443 1.92522 1.90982 1.88795 1.89326 1.91249 1.92826 1.93141 1.89811 1.90960 1.89154 1.92711 1.92320 1.91380 1.80366 1.82066 2.65869 3.40026 3.03103 3.20410 3.42052 3.13342 0.00122 -0.00034 3.13481 -0.00157 2.10235 -2.54577 -3.13384 -1.02991 0.60515 3.13587 0.00123 1.03556 -2.09909 -0.42637 2.72217 -1.18861 1.09436 3.05802 2.55800 -1.44221 0.52145 0.66071 2.94368 -1.37585 -0.32363 1.63159 -2.72421 -0.00058 -3.13511 -3.13450 0.01416 1.00262 -1.13279 3.09873 -1.16825 2.97953 0.92786 3.12321 0.98780 -1.06387 -0.72971 2.42524 -2.91857 0.23637 1.35796 -1.77028 -1.02677 -3.14015 1.02547 1.13326 -0.98012 -3.09769 -3.10548 1.06432 -1.05325 -3.13879 1.04436 -1.03411 -1.20357 2.98123 0.93562 3.11092 -1.07322 1.01468 -1.11867 0.98039 3.06828 0.96986 3.06891 -1.12638 3.13746 -1.07591 1.05787 1.00089 3.07071 -1.07870 -1.00665 1.06316 -3.08624 -1.05061 3.13735 1.04358 3.13600 1.04077 -1.05300 1.05031 -1.04491 -3.13869 1.17687 -3.02377 -0.92796 -3.04681 -0.96427 1.13154 -0.96904 1.11350 -3.07387 0.96308 -1.14317 3.05389 -1.10131 3.07562 0.98950 3.10912 1.00287 -1.08325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000152 0.000040 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.070545e-11 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 1 1 2 2 4 4 4 5 5 7 9 9 9 9 10 10 10 12 12 12 16 19 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 19 43 6 7 8 10 11 40 43 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 1.3373 1.3695 1.0837 1.3466 1.3711 1.8617 2.0185 1.0815 1.3761 1.0816 1.4542 1.0142 2.0342 1.0261 1.5076 1.0955 1.092 1.0981 1.4171 1.0978 0.9627 0.9867 1.4096 1.5164 1.0911 1.0955 1.5113 1.0896 1.0911 1.493 1.4942 1.4914 1.0862 1.0862 1.0867 1.0851 1.0864 1.0884 1.0864 1.085 1.0861 1.1845 1.1847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 2 5 5 19 4 4 6 1 1 5 10 10 10 11 11 40 9 9 9 12 12 13 10 10 10 15 15 16 12 19 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 9 9 41 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 7 3 4 4 5 19 43 19 43 43 6 7 7 5 8 8 11 40 43 40 43 43 12 13 14 13 14 14 15 16 17 16 17 17 18 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 42 103.0696 122.5028 115.6417 121.8532 103.1429 111.7484 137.6787 112.051 111.9611 76.479 121.6754 108.7443 129.5789 109.4015 121.5978 128.9995 111.6061 113.2473 111.2611 109.6979 108.6147 101.9328 110.4548 111.9548 108.1047 109.532 109.7555 106.9526 109.8007 107.8349 109.9598 111.0219 107.0898 111.1413 108.0031 106.4537 108.6659 107.1176 111.2396 111.2009 111.0621 107.4948 115.5897 110.1394 110.4187 106.1456 105.8595 108.3519 107.5728 110.951 110.9383 108.5487 109.0161 109.7387 108.7387 108.6055 108.5775 110.2978 110.2619 110.3071 109.4246 108.1717 108.4757 109.5775 110.4814 110.6617 108.7538 109.412 108.3773 110.4154 110.1915 109.6524 103.3419 104.3158 152.3319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 4 4 4 19 43 19 20 9 20 10 20 10 -1 -1 -2 194.8207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6655 183.5811 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 7 7 2 2 1 1 1 3 3 3 2 2 19 19 43 43 2 2 2 5 5 5 19 19 19 2 5 43 4 4 6 6 11 11 11 40 40 40 43 43 43 10 10 11 11 43 43 9 9 9 13 13 13 14 14 14 10 15 17 19 19 19 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 20 20 20 7 7 7 7 10 10 10 10 10 10 10 10 10 40 40 40 40 40 40 12 12 12 12 12 12 12 12 12 16 16 16 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 3 4 5 8 5 19 43 5 19 43 6 7 6 7 6 7 10 11 40 10 11 40 10 11 40 21 21 21 1 8 1 8 12 13 14 12 13 14 12 13 14 41 42 41 42 41 42 15 16 17 15 16 17 15 16 17 18 18 18 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 179.5321 0.0699 -0.0194 179.6112 -0.0898 120.4558 -145.862 -179.5558 -59.0103 34.672 179.6723 0.0704 59.3338 -120.2681 -24.4285 155.9696 -68.1008 62.7023 175.2126 146.564 -82.6328 29.8775 37.857 168.6602 -78.8295 -18.5436 93.4819 -156.0876 -0.0334 -179.6285 -179.5938 0.8111 57.4465 -64.9033 177.5451 -66.9351 170.715 53.1635 178.9468 56.5969 -60.9546 -41.8088 138.9563 -167.2216 13.5436 77.8056 -101.4292 -58.8292 -179.917 58.7551 64.9307 -56.1571 -177.485 -177.9311 60.9811 -60.3468 -179.84 59.8374 -59.2505 -68.959 170.8124 53.6073 178.2435 -61.4896 58.138 -64.0938 56.173 175.8007 55.5698 175.8367 -64.5357 179.7644 -61.644 60.6126 57.3481 175.9397 -61.8038 -57.6757 60.9159 -176.8275 -60.195 179.7574 59.7928 179.68 59.6324 -60.3322 60.1788 -59.8687 -179.8333 67.4295 -173.2494 -53.1684 -174.5701 -55.2489 64.8321 -55.5223 63.7988 -176.1202 55.1806 -65.4986 174.9756 -63.1002 176.2205 56.6947 178.1399 57.4607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0.000000 1.337331 0.000000 2.126030 1.083658 0.000000 2.271625 1.346507 2.127801 0.000000 2.240762 2.128897 3.171902 1.371029 0.000000 3.296626 3.165553 4.165951 2.146316 1.081555 0.000000 1.369456 2.119426 3.165820 2.232958 1.376110 2.227106 0.000000 2.144179 3.155477 4.160539 3.288161 2.221966 2.745978 1.081637 0.000000 5.221409 4.182628 4.498508 3.025966 3.677904 3.510784 4.947434 5.844525 0.000000 6.082246 4.881369 4.935769 3.868362 4.767341 4.693045 6.003782 6.972104 1.454070 0.000000 5.581791 4.607565 4.900928 3.562604 4.134274 3.970996 5.316019 6.165386 1.014147 2.055503 0.000000 7.503814 6.343401 6.425582 5.268463 6.014363 5.753411 7.310474 8.219604 2.432579 1.507596 2.645520 0.000000 6.077572 4.794614 4.618665 4.030770 5.135904 5.270383 6.235060 7.261859 2.124239 1.095703 2.471253 2.139049 0.000000 5.996130 4.805783 4.872351 3.791147 4.679657 4.606833 5.911400 6.876758 2.072450 1.092131 2.935247 2.139322 1.757792 0.000000 7.794010 6.665763 6.741686 5.636332 6.350026 6.096819 7.606138 8.492625 2.676978 2.144759 2.453924 1.098073 2.504489 3.049747 0.000000 8.401673 7.161440 7.079910 6.200604 7.084795 6.908296 8.344514 9.302440 3.654366 2.364812 3.943546 1.417259 2.580342 2.621118 2.080935 0.000000 7.757158 6.694210 6.929334 5.493578 6.024224 5.577981 7.378609 8.205379 2.678129 2.146609 2.973775 1.097778 3.051895 2.477768 1.766071 2.082240 0.000000 9.281858 8.061900 8.010003 7.060039 7.874697 7.617697 9.163726 10.093239 4.360168 3.203962 4.533875 1.943940 3.469172 3.499633 2.321634 0.962716 2.320344 0.000000 3.661549 2.673074 3.002969 1.860343 2.692635 3.023229 3.640243 4.600208 3.106889 3.337165 4.005050 4.717646 3.626806 2.750788 5.413492 5.361358 4.875599 6.249979 0.000000 4.404387 3.480650 3.678829 2.824103 3.546657 3.788032 4.412722 5.308104 3.764651 3.690261 4.728023 4.961611 3.993877 2.856595 5.795430 5.393924 5.072121 6.271380 0.986764 0.000000 4.168046 3.437061 3.475602 3.307106 3.992737 4.483184 4.450741 5.283107 4.984629 4.927785 5.886151 6.264632 5.030668 4.139302 7.067226 6.598184 6.453059 7.503315 1.935801 1.409522 0.000000 3.665916 3.428071 3.797160 3.407086 3.583961 4.067396 3.732419 4.335504 5.631626 5.905634 6.487989 7.238381 6.138075 5.187756 7.988905 7.762653 7.285701 8.640412 2.591693 2.377981 1.516472 0.000000 5.219641 4.502874 4.438147 4.367003 5.040643 5.446794 5.506748 6.292926 5.721976 5.443374 6.663987 6.665161 5.537315 4.532375 7.557046 6.797210 6.834606 7.671495 2.823215 2.020649 1.091087 2.164849 0.000000 3.848451 3.010077 2.740900 3.226915 4.147775 4.836429 4.453129 5.359691 5.080438 4.994886 5.883867 6.417174 4.866764 4.356240 7.124024 6.716839 6.774811 7.661057 2.266370 2.074966 1.095520 2.166550 1.763315 0.000000 4.070718 4.142789 4.351738 4.527517 4.655685 5.271988 4.389683 4.806315 7.020960 7.278345 7.831151 8.653871 7.389961 6.577113 9.386120 9.114330 8.759526 10.013732 3.980964 3.761189 2.561966 1.511351 2.873040 2.809885 0.000000 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7.919079 7.946825 8.801880 9.248411 8.038270 7.115223 10.080247 9.511743 9.349216 10.390261 4.818363 4.316513 3.037625 2.473727 2.775302 3.377175 1.491415 2.677258 3.383579 2.429924 2.441784 0.000000 4.992911 5.391335 5.925527 5.505513 5.107334 5.416269 4.776330 4.785928 7.888460 8.339538 8.700146 9.592634 8.678273 7.616214 10.339912 10.186750 9.473385 11.014597 5.069130 4.871289 4.065423 2.634901 4.316022 4.651517 2.109750 2.314453 2.917971 1.086238 3.368861 2.650097 0.000000 4.941566 5.513614 5.852067 6.036213 5.792932 6.365559 5.124348 5.105417 8.747437 9.185097 9.492569 10.556961 9.335173 8.533289 11.243256 11.113456 10.592329 12.000337 5.858225 5.744946 4.648879 3.372330 4.916581 4.859301 2.107992 3.575613 3.571214 1.086151 2.636423 2.645491 1.782750 0.000000 3.481125 4.175212 4.764919 4.575275 4.122361 4.681793 3.411882 3.361987 7.346632 7.982010 8.024534 9.342522 8.207861 7.448644 9.942874 10.068409 9.341105 10.937950 4.723303 4.851742 4.062857 2.629255 4.677681 4.315393 2.108064 2.909492 2.306163 1.086729 2.642076 3.370572 1.782835 1.783253 0.000000 4.003270 3.776923 3.441577 4.561549 5.182299 6.040492 4.890612 5.544463 6.992367 7.060962 7.706328 8.518508 6.848179 6.490623 9.160269 8.831675 8.888188 9.782928 4.176233 4.065330 2.762024 2.769291 3.080902 2.156040 2.118659 3.741988 3.124121 3.371069 1.085139 2.637307 4.197899 3.604415 3.656051 0.000000 4.318087 4.626922 4.541973 5.508733 5.751654 6.598154 5.094882 5.425729 8.254163 8.522760 8.937693 9.988634 8.401514 7.962695 10.609423 10.416960 10.264107 11.359953 5.407045 5.356662 4.064542 3.403557 4.376872 3.739314 2.103691 4.177997 3.611438 2.594258 1.086404 2.686424 3.594475 2.334986 2.918515 1.774220 0.000000 2.558490 2.873853 2.946391 3.817228 4.074929 5.005139 3.422465 3.919799 6.688111 7.122844 7.301125 8.608684 7.029686 6.696587 9.137741 9.192505 8.890972 10.131426 4.079626 4.304265 3.290431 2.640655 4.013632 2.886144 2.109056 3.612518 2.370291 2.679817 1.088408 3.378878 3.661465 3.035202 2.433138 1.785688 1.788675 0.000000 6.058706 5.972326 6.156388 6.058089 6.169464 6.526123 6.167668 6.534249 8.017813 8.037388 8.946295 9.242392 8.260099 7.134878 10.130544 9.503287 9.224224 10.334277 4.967844 4.363231 3.302486 2.657159 2.912312 3.929483 2.108650 2.400785 3.628036 2.674420 3.380684 1.086393 2.431638 3.025896 3.658019 3.629163 3.673964 4.194014 0.000000 5.742745 5.438253 5.310558 5.745494 6.220155 6.784122 6.215442 6.787199 7.704115 7.553819 8.594793 8.841813 7.545954 6.704889 9.690543 8.970356 9.032493 9.856092 4.650473 4.056714 2.728747 2.750217 2.224904 2.913422 2.115946 3.112037 3.723633 3.375055 2.651584 1.085016 3.657490 3.620359 4.196854 2.381959 3.022595 3.629547 1.783217 0.000000 6.027335 6.113156 6.130363 6.572638 6.756492 7.336625 6.438467 6.753893 8.905844 8.965401 9.760018 10.293333 9.009621 8.160386 11.104261 10.552966 10.415911 11.440571 5.810514 5.365334 4.048598 3.404184 3.804416 4.235351 2.103613 3.629348 4.177721 2.615499 2.674062 1.086062 2.946421 2.362731 3.611854 2.978783 2.458961 3.674013 1.781651 1.774658 0.000000 5.761825 5.033682 5.662929 3.690263 3.672482 2.957322 5.034279 5.690316 2.034202 2.930485 2.560718 3.342189 3.922394 2.997665 3.752169 4.580309 2.830297 5.084735 3.555547 4.045099 5.353541 5.631909 6.027059 5.818090 7.111459 5.548583 5.189640 7.564502 7.645271 7.990251 7.445185 8.636548 7.167440 7.671701 8.690402 7.194360 7.839353 7.980475 9.002234 0.000000 5.891924 5.127836 5.710321 3.812601 3.873227 3.220974 5.217144 5.895492 2.579331 3.020087 3.377202 3.511294 4.036324 2.654354 4.212473 4.488941 2.949115 5.041490 3.111072 3.335358 4.677061 5.009361 5.205125 5.302997 6.517312 4.790469 4.771492 7.035933 7.210919 7.232221 6.819727 8.113856 6.794644 7.208050 8.253708 6.916123 6.983776 7.201431 8.276479 1.184465 0.000000 6.094729 5.514929 6.219812 4.220765 3.975785 3.158284 5.245851 5.769528 2.594873 3.719273 2.687326 3.936573 4.634478 4.023970 4.046818 5.288668 3.403647 5.680364 4.507964 5.108418 6.352724 6.493201 7.099760 6.757303 7.924843 6.426109 5.910068 8.239105 8.399440 8.913028 8.135980 9.300542 7.719083 8.502013 9.417318 7.835150 8.780862 8.971263 9.887893 1.184727 2.300468 0.000000 4.206384 3.147573 3.503019 2.018545 2.832719 2.910507 4.031635 4.988393 1.026106 2.061478 1.657049 3.338846 2.424054 2.391225 3.621140 4.417195 3.631756 5.210190 2.404857 3.227689 4.288826 4.848659 5.142029 4.297497 6.171940 5.248460 4.320713 6.895791 6.251347 7.165941 7.124766 7.867337 6.456173 6.100238 7.310214 5.704472 7.349416 6.989844 8.111168 2.460494 2.862897 3.038166 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;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.827,2.2751,-1.4302;-.9085,1.3447,-1.7114;-.9575,.7284,-2.6013;.0818,1.2119,-.8087;-.2336,2.1499,.1403;.3775,2.2947,1.0208;-1.3903,2.7914,-.2393;-1.924,3.5867,.2633;3.0184,.5658,-.5324;3.3743,-.8105,-.8388;3.6339,1.2233,-.9987;4.8052,-1.0836,-.4503;3.2319,-1.044,-1.8996;2.7073,-1.4668,-.2759;5.4739,-.3988,-.9885;5.0925,-2.4332,-.7732;4.9449,-.8947,.622;6.0052,-2.611,-.5238;.142,-.508,-.0985;-.0865,-1.3943,.27;-1.4165,-1.6565,-.1163;-2.3349,-.7106,.6329;-1.6264,-2.696,.1402;-1.543,-1.5526,-1.1995;-3.8049,-.8302,.3031;-2.2507,-.8776,1.7064;-2.0659,.3261,.4244;-4.5368,.1685,1.1374;-4.0561,-.5216,-1.1372;-4.3133,-2.1955,.6218;-4.3609,-.0564,2.1854;-5.5967,.0998,.91;-4.1631,1.1604,.8975;-3.6102,-1.2943,-1.7549;-5.1305,-.5025,-1.2972;-3.6168,.448,-1.364;-4.0933,-2.4161,1.6625;-3.8336,-2.9198,-.0282;-5.3864,-2.209,.4545;2.9791,.9598,1.4629;2.4534,.002,1.9203;3.4781,2.0299,1.56;2.0514,.7702,-.8081; 0.5217322 0.1673468 0.1491670 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= 816 816 816 816 816 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= 816 816 816 816 816 MxSgAt= 43 MxSgA2= 43. 1 -5.49816841e+00 -3.63093231e+00 1.67253518e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 6 1 7 6 1 6 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 1 0.000005975 0.000000627 0.000007528 0.000001126 0.000005192 -0.000002129 -0.000000910 -0.000007440 0.000001982 -0.000010576 -0.000014462 0.000037268 0.000009847 0.000000471 -0.000006347 0.000005710 0.000002810 0.000010348 0.000002027 -0.000004935 0.000011836 0.000003444 0.000001102 0.000010949 -0.000036977 0.000223595 -0.000929946 -0.000003113 -0.000027349 0.000010958 0.000002249 -0.000011825 0.000007084 -0.000003681 -0.000001934 -0.000002831 -0.000000768 -0.000008829 -0.000002393 -0.000001601 0.000000174 -0.000002247 0.000000764 -0.000009817 0.000002146 -0.000003159 -0.000006615 -0.000004830 0.000001919 -0.000003890 -0.000000596 -0.000003433 -0.000004992 -0.000007273 -0.000008033 -0.000018980 -0.000002130 -0.000006902 0.000010112 -0.000007692 0.000005947 0.000002782 -0.000005249 0.000013183 0.000007095 -0.000003408 -0.000001924 0.000003046 -0.000006023 0.000003524 0.000000305 -0.000006493 -0.000006793 0.000004245 -0.000013937 0.000001077 0.000008799 -0.000003163 -0.000003402 0.000002852 -0.000000229 0.000002866 0.000010783 -0.000000874 -0.000005584 0.000007759 0.000007547 -0.000000329 0.000004593 0.000000868 0.000004053 0.000007722 -0.000000050 -0.000000366 0.000008054 0.000000138 0.000001495 0.000005722 0.000005798 -0.000001064 -0.000002682 -0.000005293 0.000002011 0.000001648 -0.000000894 -0.000005097 -0.000007583 -0.000001364 -0.000002694 0.000008069 -0.000007337 -0.000006429 0.000002176 -0.000010542 -0.000001909 0.000008234 -0.000006535 0.000048565 -0.000204453 0.000903569 0.000011301 0.000022604 0.000010680 -0.000012441 -0.000021495 0.000007905 0.000000103 -0.000003288 0.000003202 0.000929946 0.000117619 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -953.759192986869 -953.759194176152 -0.000001189283 -953.759194176848 -0.000000000696 -953.759194179966 -0.000000003118 -953.759194183519 -0.000000003553 -953.759194183568 -0.000000000049 -953.759194184 6 9.498702110745e+02 -5.334318677448e+03 1.878516649935e+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) PT6754.900S 2025-06-17T01:20:51.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C H N C H C 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 H -0.698563 0.300433 0.092857 -0.711763 0.002963 0.095525 -0.040619 0.087755 -0.428066 0.105462 0.216063 0.157979 0.053856 0.060122 0.040016 -0.634797 0.041887 0.372453 0.357287 -0.641541 0.125114 -0.111570 0.074118 0.092440 0.149069 0.114993 0.103638 -0.133997 -0.200959 -0.166851 0.126112 0.121356 0.127207 0.134357 0.126092 0.127235 0.128994 0.131246 0.124432 0.796782 -0.531391 -0.537601 0.249877 -0.00000 -18.97867 -18.97819 -18.96437 -18.95686 -14.30520 -14.17771 -14.13464 -14.12858 -10.18977 -10.09746 -10.09428 -10.09228 -10.09158 -10.08890 -10.08856 -10.06945 -10.05242 -10.03063 -10.02942 -1.07050 -1.01720 -0.99472 -0.99209 -0.98059 -0.92122 -0.86737 -0.77686 -0.73083 -0.70746 -0.70529 -0.69047 -0.65895 -0.62824 -0.57267 -0.56919 -0.50976 -0.50293 -0.49454 -0.49252 -0.48886 -0.48574 -0.48050 -0.46850 -0.46072 -0.44855 -0.43471 -0.43279 -0.42575 -0.41920 -0.41375 -0.40187 -0.39519 -0.38728 -0.37506 -0.37150 -0.36385 -0.36335 -0.36247 -0.36070 -0.35331 -0.34839 -0.34152 -0.33506 -0.33039 -0.30432 -0.29809 -0.29061 -0.28111 -0.25165 -0.24220 -0.23931 -0.23173 -0.21999 -0.21268 -0.18036 0.02553 0.02656 0.03312 0.03456 0.04546 0.04883 0.05560 0.06237 0.06768 0.07147 0.07630 0.07899 0.08456 0.08810 0.09617 0.10439 0.10669 0.11053 0.11511 0.12064 0.12327 0.12988 0.13100 0.13775 0.14451 0.14632 0.14875 0.14985 0.15375 0.16175 0.16788 0.17666 0.18048 0.18434 0.18853 0.19392 0.19603 0.19775 0.20100 0.21253 0.22174 0.22926 0.23205 0.23790 0.24466 0.25096 0.25419 0.26093 0.26708 0.27069 0.27570 0.28530 0.28738 0.29257 0.30104 0.30336 0.30865 0.31684 0.31985 0.33114 0.33679 0.34111 0.34693 0.35162 0.35534 0.35868 0.36273 0.36813 0.36882 0.37593 0.37811 0.38060 0.38690 0.38965 0.39599 0.39847 0.40561 0.40617 0.41095 0.41605 0.42144 0.42331 0.42456 0.42728 0.43004 0.43351 0.43631 0.44049 0.44211 0.44672 0.45546 0.45834 0.46110 0.46299 0.46940 0.47175 0.48074 0.48721 0.48986 0.49478 0.49718 0.50277 0.50756 0.51289 0.52069 0.52865 0.53207 0.53631 0.54545 0.55161 0.56156 0.56276 0.56797 0.58056 0.58654 0.59822 0.60124 0.60949 0.62126 0.62854 0.62994 0.63510 0.64861 0.65257 0.65432 0.66169 0.66711 0.67365 0.68569 0.69245 0.69830 0.70985 0.71242 0.72229 0.72599 0.73695 0.75302 0.76340 0.77258 0.77668 0.78292 0.78348 0.80375 0.81119 0.81448 0.82308 0.83147 0.83581 0.84471 0.85606 0.86090 0.86245 0.86846 0.87666 0.88054 0.89625 0.89879 0.90446 0.91895 0.93040 0.93451 0.95207 0.95893 0.96405 0.97489 0.97879 0.98469 0.98881 0.99934 1.01533 1.02036 1.02576 1.04502 1.05095 1.05624 1.05952 1.06941 1.07848 1.08761 1.09699 1.12753 1.13522 1.13999 1.15190 1.17370 1.17516 1.19185 1.19692 1.20238 1.21113 1.21659 1.22109 1.23933 1.24678 1.26807 1.27253 1.28442 1.30526 1.31719 1.33527 1.35804 1.36744 1.37515 1.38059 1.38646 1.39022 1.40217 1.40969 1.42015 1.42859 1.43898 1.44912 1.45100 1.46002 1.47057 1.47742 1.48812 1.49588 1.49785 1.50609 1.50916 1.51513 1.52271 1.53319 1.54339 1.54526 1.54880 1.55084 1.55655 1.55985 1.56416 1.56927 1.57534 1.58802 1.59063 1.59433 1.59965 1.60048 1.61361 1.62157 1.62977 1.63238 1.64665 1.65011 1.65584 1.66120 1.67887 1.68201 1.69193 1.70440 1.72180 1.72562 1.73554 1.74316 1.74739 1.75568 1.76499 1.77960 1.79553 1.80242 1.81160 1.83078 1.83781 1.84457 1.85272 1.85924 1.86547 1.86777 1.88856 1.89114 1.90643 1.91127 1.91408 1.92988 1.93524 1.95229 1.95469 1.96392 1.96762 1.97893 1.98371 1.99088 1.99815 2.00526 2.01543 2.02509 2.02652 2.03864 2.06965 2.09390 2.09496 2.09647 2.10546 2.10729 2.11261 2.12358 2.13266 2.14753 2.15299 2.16780 2.19551 2.20738 2.21251 2.23826 2.24227 2.24601 2.26231 2.26577 2.27296 2.27481 2.27952 2.28415 2.29381 2.29890 2.30960 2.31994 2.32878 2.34811 2.35257 2.37117 2.37631 2.37741 2.39133 2.39637 2.40417 2.41410 2.41781 2.42769 2.43643 2.43796 2.44564 2.45353 2.45654 2.46076 2.47714 2.48292 2.49228 2.50154 2.50447 2.51703 2.52688 2.53120 2.54378 2.55295 2.56081 2.56442 2.57918 2.58363 2.59373 2.60058 2.60414 2.62336 2.63279 2.64481 2.65530 2.66267 2.66520 2.67636 2.68070 2.68395 2.69314 2.70703 2.71370 2.71710 2.73972 2.74482 2.75534 2.76650 2.77468 2.77867 2.79305 2.79974 2.80833 2.81901 2.82276 2.84047 2.84437 2.84677 2.85513 2.87055 2.87775 2.88182 2.89860 2.90708 2.91411 2.91723 2.92212 2.93212 2.94918 2.95027 2.95816 2.96134 2.96939 2.97570 2.98011 2.98811 2.99692 3.00067 3.00548 3.01793 3.02381 3.03515 3.04280 3.05851 3.06950 3.08520 3.08873 3.09512 3.10214 3.11276 3.11412 3.12238 3.12888 3.14182 3.14984 3.15807 3.17799 3.18371 3.18577 3.19048 3.20276 3.20391 3.22014 3.22259 3.22556 3.24459 3.24836 3.26325 3.26539 3.28097 3.28895 3.29551 3.29871 3.30815 3.32116 3.33093 3.33600 3.35683 3.36718 3.37403 3.37550 3.38478 3.40225 3.40501 3.41256 3.42127 3.43458 3.43694 3.43954 3.44366 3.45421 3.46901 3.48020 3.48171 3.49429 3.49947 3.50065 3.51117 3.51192 3.51903 3.52304 3.53124 3.55153 3.55249 3.56893 3.57515 3.58071 3.58894 3.59381 3.59801 3.60790 3.61344 3.62308 3.63244 3.66555 3.66839 3.67369 3.68015 3.68910 3.71461 3.73312 3.73670 3.73875 3.74143 3.78513 3.79382 3.79927 3.82107 3.82794 3.83284 3.85093 3.87670 3.89530 3.89573 3.90055 3.93091 3.93813 3.96094 3.96363 3.99016 3.99166 4.00256 4.02096 4.03236 4.04197 4.07594 4.11134 4.11810 4.13731 4.15833 4.16653 4.18666 4.19210 4.22052 4.22172 4.24335 4.24618 4.26868 4.28997 4.31966 4.32434 4.34989 4.35886 4.36044 4.38016 4.38343 4.41210 4.42881 4.45345 4.48242 4.49316 4.50390 4.52032 4.54024 4.56085 4.59887 4.63368 4.64010 4.66832 4.68209 4.69085 4.70764 4.77367 4.79148 4.79633 4.84971 4.87813 4.89443 4.93731 4.93957 4.94804 4.98010 5.03671 5.05608 5.09811 5.12822 5.20755 5.23161 5.24512 5.25672 5.26149 5.26781 5.29805 5.30362 5.31169 5.31289 5.32414 5.32747 5.33923 5.36578 5.37311 5.38738 5.39470 5.39829 5.40293 5.41038 5.41156 5.41547 5.43774 5.44700 5.47680 5.48208 5.48969 5.49625 5.50306 5.50592 5.54396 5.55340 5.58744 5.59661 5.61218 5.64286 5.65152 5.67824 5.74514 5.77485 5.78067 5.80497 5.81235 5.85404 5.85810 5.89645 5.91258 5.93710 5.96235 5.97537 6.04541 6.05895 6.09313 6.11054 6.11815 6.21404 6.26265 6.38260 6.39927 6.42024 6.45471 6.48933 6.50871 6.54771 6.57785 6.61116 6.64228 6.73426 6.80395 6.83331 6.86352 6.87042 6.88636 6.96608 7.11737 7.15651 7.18316 7.19825 7.22148 7.31091 7.41966 7.58499 7.60932 22.49608 22.50902 22.53411 22.56214 22.59528 22.62794 22.64357 22.65268 22.94720 22.99948 23.89581 32.28100 32.42708 32.59826 32.72370 43.97485 44.13663 44.17011 44.20185 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 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 H -0.698370 0.300504 0.093040 -0.712511 0.004372 0.095400 -0.041111 0.087750 -0.416804 0.103213 0.217119 0.157041 0.055184 0.061009 0.040410 -0.634606 0.042500 0.372587 0.356694 -0.641024 0.125372 -0.111555 0.074141 0.092374 0.149023 0.115060 0.103470 -0.134114 -0.200897 -0.166794 0.126146 0.121358 0.127246 0.134304 0.126070 0.127294 0.128995 0.131219 0.124430 0.793320 -0.536629 -0.543347 0.251116 -0.00000 -5.50173218e+00 -3.65583076e+00 1.05974577e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.9840 -9.2922 0.2694 16.7920 -37.4949 -133.3142 -122.4300 21.4063 -23.5446 3.6071 60.2514 -35.5678 -24.6836 21.4063 -23.5446 3.6071 -127.6248 -79.2794 8.7739 -34.6576 -141.1701 10.8624 -24.9484 -28.6040 28.3590 -42.1977 -4306.6874 -1943.9437 -894.1260 -46.7610 -271.9894 109.4223 39.4724 -76.4656 31.9206 -1394.3129 -1305.7274 -512.5389 -81.3305 -81.4136 59.8035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -953.7591942 8.998E-9 4.147E-6 45.9888317,-26.7183797,-19.270452,14.1261702,16.6178418,-3.5280334 C01 [X(C11H24N4O4)] 5.5619137 3.5634492 0.11105 0.000002349 -0.000002854 0.000006438 0.000000727 -0.000004330 0.000004086 0.000000031 -0.000006661 0.000002324 0.000001431 -0.000002607 0.000004105 0.000002673 0.000000139 0.000006456 0.000003034 0.000001937 0.000007558 0.000003224 0.000000120 0.000008086 0.000004344 0.000002016 0.000010220 0.000001223 -0.000004341 0.000002344 -0.000001031 -0.000006421 -0.000000827 0.000001157 -0.000007288 0.000005762 -0.000001078 -0.000006524 -0.000000618 -0.000001826 -0.000008850 -0.000001237 -0.000001626 -0.000003924 -0.000002025 -0.000000771 -0.000008863 0.000001357 -0.000002850 -0.000007422 -0.000004345 -0.000000449 -0.000003514 0.000000045 -0.000002770 -0.000007794 -0.000004553 -0.000000495 -0.000000492 -0.000000411 -0.000000767 0.000000477 -0.000003506 -0.000001642 0.000000730 -0.000004026 -0.000000403 0.000004158 -0.000001909 -0.000002732 0.000001939 -0.000007329 -0.000001930 -0.000001837 -0.000004169 -0.000000512 0.000004913 -0.000003472 -0.000000103 0.000007004 -0.000002257 0.000000614 0.000003196 0.000001170 0.000001455 0.000007849 -0.000000047 -0.000000842 0.000000446 -0.000002504 -0.000001814 0.000006545 -0.000006566 0.000001223 0.000010227 -0.000000736 0.000000799 0.000008194 -0.000000950 0.000001995 0.000006372 0.000002868 -0.000001698 -0.000001388 -0.000004221 -0.000001002 0.000001423 -0.000002435 0.000000059 -0.000000661 0.000000522 -0.000001522 0.000008887 -0.000007334 -0.000002990 0.000003990 -0.000008880 -0.000001876 0.000006932 -0.000007133 0.000001386 -0.000000670 0.000004449 0.000001221 0.000002600 0.000001887 0.000003637 0.000001216 0.000008024 0.000000146 -0.000004871 0.000003790 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.782,-2.2662,-1.511;.8734,-1.3126,-1.7417;.9141,-.6677,-2.6116;-.0959,-1.1947,-.8145;.2235,-2.1687,.096;-.3716,-2.3333,.984;1.3615,-2.8152,-.3289;1.8923,-3.6352,.1357;-3.0152,-.5121,-.455;-3.3548,.879,-.708;-3.6509,-1.1439,-.9298;-4.7726,1.1614,-.2806;-3.2303,1.1456,-1.7633;-2.6656,1.5056,-.1379;-5.4634,.5056,-.8269;-5.0444,2.5254,-.5525;-4.8934,.9389,.7876;-5.9488,2.7091,-.278;-.1133,.5012,-.0466;.1372,1.371,.3462;1.4631,1.6251,-.0591;2.3811,.6403,.6388;1.6952,2.652,.2272;1.5656,1.5555,-1.1476;3.8458,.7478,.2821;2.3218,.7726,1.7187;2.0909,-.3844,.4017;4.5782,-.2896,1.0673;4.0623,.4838,-1.1726;4.383,2.0936,.6352;4.4276,-.0972,2.1256;5.6342,-.23,.82;4.1835,-1.2669,.8025;3.6164,1.2836,-1.7548;5.1327,.4531,-1.3558;3.6025,-.4707,-1.422;4.188,2.2825,1.6871;3.9019,2.8467,.0198;5.4524,2.0958,.4458;-2.9414,-.9733,1.5248;-2.3908,-.0398,2.0026;-3.4558,-2.0382,1.5969;-2.0576,-.7224,-.7577; Gaussian 16 GINC-C0170 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;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.782,-2.2662,-1.511;.8734,-1.3126,-1.7417;.9141,-.6677,-2.6116;-.0959,-1.1947,-.8145;.2235,-2.1687,.096;-.3716,-2.3333,.984;1.3615,-2.8152,-.3289;1.8923,-3.6352,.1357;-3.0152,-.5121,-.455;-3.3548,.879,-.708;-3.6509,-1.1439,-.9298;-4.7726,1.1614,-.2806;-3.2303,1.1456,-1.7633;-2.6656,1.5056,-.1379;-5.4634,.5056,-.8269;-5.0444,2.5254,-.5525;-4.8934,.9389,.7876;-5.9488,2.7091,-.278;-.1133,.5012,-.0466;.1372,1.371,.3462;1.4631,1.6251,-.0591;2.3811,.6403,.6388;1.6952,2.652,.2272;1.5656,1.5555,-1.1476;3.8458,.7478,.2821;2.3218,.7726,1.7187;2.0909,-.3844,.4017;4.5782,-.2896,1.0673;4.0623,.4838,-1.1726;4.383,2.0936,.6352;4.4276,-.0972,2.1256;5.6342,-.23,.82;4.1835,-1.2669,.8025;3.6164,1.2836,-1.7548;5.1327,.4531,-1.3558;3.6025,-.4707,-1.422;4.188,2.2826,1.6871;3.9019,2.8467,.0198;5.4524,2.0958,.4458;-2.9414,-.9733,1.5248;-2.3908,-.0398,2.0026;-3.4558,-2.0382,1.5969;-2.0576,-.7224,-.7577; 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 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 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 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 1.0078250 2 0 1 2 0 1 0 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 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 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 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 4 4 4 5 5 7 9 9 9 9 10 10 10 12 12 12 16 19 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 19 43 6 7 8 10 11 40 43 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 1.3373 1.3695 1.0837 1.3466 1.3711 1.8617 2.0185 1.0815 1.3761 1.0816 1.4542 1.0142 2.0342 1.0261 1.5076 1.0955 1.092 1.0981 1.4171 1.0978 0.9627 0.9867 1.4096 1.5164 1.0911 1.0955 1.5113 1.0896 1.0911 1.493 1.4942 1.4914 1.0862 1.0862 1.0867 1.0851 1.0864 1.0884 1.0864 1.085 1.0861 1.1845 1.1847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 2 5 5 19 4 4 6 1 1 5 10 10 10 11 11 40 9 9 9 12 12 13 10 10 10 15 15 16 12 19 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 9 9 41 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 7 3 4 4 5 19 43 19 43 43 6 7 7 5 8 8 11 40 43 40 43 43 12 13 14 13 14 14 15 16 17 16 17 17 18 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 42 103.0696 122.5028 115.6417 121.8532 103.1429 111.7484 137.6787 112.051 111.9611 76.479 121.6754 108.7443 129.5789 109.4015 121.5978 128.9995 111.6061 113.2473 111.2611 109.6979 108.6147 101.9328 110.4548 111.9548 108.1047 109.532 109.7555 106.9526 109.8007 107.8349 109.9598 111.0219 107.0898 111.1413 108.0031 106.4537 108.6659 107.1176 111.2396 111.2009 111.0621 107.4948 115.5897 110.1394 110.4187 106.1456 105.8595 108.3519 107.5728 110.951 110.9383 108.5487 109.0161 109.7387 108.7387 108.6055 108.5775 110.2978 110.2619 110.3071 109.4246 108.1717 108.4757 109.5775 110.4814 110.6617 108.7538 109.412 108.3773 110.4154 110.1915 109.6524 103.3419 104.3158 152.3319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 4 4 4 4 19 43 19 43 20 9 20 9 10 20 10 20 -1 -1 -2 -2 194.8207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6655 183.5811 195.98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 7 2 2 1 1 1 3 3 3 2 2 19 19 43 43 2 2 2 5 5 5 19 19 19 2 5 43 4 4 6 6 11 11 11 40 40 40 43 43 43 10 10 11 11 43 43 9 9 9 13 13 13 14 14 14 10 15 17 19 19 19 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 20 20 20 7 7 7 7 10 10 10 10 10 10 10 10 10 40 40 40 40 40 40 12 12 12 12 12 12 12 12 12 16 16 16 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 3 4 5 8 5 19 43 5 19 43 6 7 6 7 6 7 10 11 40 10 11 40 10 11 40 21 21 21 1 8 1 8 12 13 14 12 13 14 12 13 14 41 42 41 42 41 42 15 16 17 15 16 17 15 16 17 18 18 18 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 179.5321 0.0699 -0.0194 179.6112 -0.0898 120.4558 -145.862 -179.5558 -59.0103 34.672 179.6723 0.0704 59.3338 -120.2681 -24.4285 155.9696 -68.1008 62.7023 175.2126 146.564 -82.6328 29.8775 37.857 168.6602 -78.8295 -18.5436 93.4819 -156.0876 -0.0334 -179.6285 -179.5938 0.8111 57.4465 -64.9033 177.5451 -66.9351 170.715 53.1635 178.9468 56.5969 -60.9546 -41.8088 138.9563 -167.2216 13.5436 77.8056 -101.4292 -58.8292 -179.917 58.7551 64.9307 -56.1571 -177.485 -177.9311 60.9811 -60.3468 -179.84 59.8374 -59.2505 -68.959 170.8124 53.6073 178.2435 -61.4896 58.138 -64.0938 56.173 175.8007 55.5698 175.8367 -64.5357 179.7644 -61.644 60.6126 57.3481 175.9397 -61.8038 -57.6757 60.9159 -176.8275 -60.195 179.7574 59.7928 179.68 59.6324 -60.3322 60.1788 -59.8687 -179.8333 67.4295 -173.2494 -53.1684 -174.5701 -55.2489 64.8321 -55.5223 63.7988 -176.1202 55.1806 -65.4986 174.9756 -63.1002 176.2205 56.6947 178.1399 57.4607 -62.0651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02306 0.00099 0.00125 0.00168 0.00172 0.00203 0.00291 0.00326 0.00341 0.00401 0.00420 0.00464 0.00504 0.00633 0.00742 0.00928 0.01047 0.01140 0.01435 0.01451 0.01700 0.02170 0.02304 0.02554 0.03137 0.03278 0.03750 0.03804 0.03844 0.04051 0.04558 0.04571 0.04585 0.04607 0.04650 0.04676 0.04677 0.04885 0.04909 0.05133 0.05331 0.05424 0.05555 0.05998 0.06193 0.06309 0.06966 0.07311 0.07455 0.09337 0.09989 0.10192 0.10196 0.10248 0.10458 0.11093 0.11341 0.11918 0.12555 0.12591 0.13423 0.13665 0.13856 0.14389 0.14694 0.15291 0.16092 0.16480 0.17089 0.17263 0.17421 0.17849 0.17905 0.18998 0.19346 0.19368 0.19580 0.20502 0.23134 0.23410 0.24639 0.25092 0.27910 0.29875 0.29979 0.30528 0.31215 0.31808 0.32007 0.32646 0.32692 0.32899 0.33554 0.33709 0.34346 0.34523 0.34858 0.35314 0.35350 0.35422 0.35484 0.35490 0.35516 0.35519 0.35542 0.35562 0.35709 0.36091 0.36412 0.36650 0.38491 0.39006 0.39938 0.41350 0.42439 0.44044 0.44301 0.45822 0.52135 0.53569 0.78106 0.80177 0.98320 R13 A75 A73 A74 R7 1 0.89223 0.32359 -0.17719 -0.14628 0.12552 R43 R42 A20 A24 D38 Angle between quadratic step and forces= 69.81 degrees. 1 2 0.00003084 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.52709 2.58794 2.04781 2.54465 2.59091 3.51817 3.81450 2.04381 2.60039 2.04398 2.74800 1.91652 3.84408 1.93906 2.84892 2.07021 2.06366 2.07503 2.67799 2.07447 1.81928 1.86452 2.66369 2.86566 2.06185 2.07024 2.85595 2.05907 2.06195 2.82141 2.82368 2.81837 2.05269 2.05253 2.05362 2.05062 2.05301 2.05679 2.05298 2.05038 2.05236 2.23831 2.23881 1.79890 2.13808 2.01833 2.12674 1.80018 1.95038 2.40295 1.95566 1.95409 1.33481 2.12364 1.89795 2.26158 1.90942 2.12228 2.25147 1.94789 1.97654 1.94187 1.91459 1.89568 1.77906 1.92780 1.95398 1.88678 1.91169 1.91560 1.86667 1.91638 1.88207 1.91916 1.93770 1.86907 1.93978 1.88501 1.85797 1.89658 1.86955 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3.51816 3.81452 2.04381 2.60039 2.04398 2.74800 1.91652 3.84407 1.93906 2.84892 2.07021 2.06366 2.07503 2.67799 2.07447 1.81928 1.86452 2.66369 2.86566 2.06185 2.07024 2.85595 2.05907 2.06195 2.82141 2.82368 2.81837 2.05269 2.05253 2.05362 2.05062 2.05301 2.05679 2.05298 2.05038 2.05236 2.23831 2.23881 1.79890 2.13808 2.01833 2.12674 1.80018 1.95039 2.40293 1.95566 1.95409 1.33482 2.12364 1.89795 2.26158 1.90942 2.12228 2.25147 1.94790 1.97654 1.94188 1.91458 1.89569 1.77906 1.92780 1.95398 1.88678 1.91169 1.91559 1.86668 1.91639 1.88207 1.91916 1.93770 1.86907 1.93978 1.88501 1.85797 1.89658 1.86955 1.94150 1.94082 1.93840 1.87614 2.01742 1.92230 1.92717 1.85259 1.84760 1.89110 1.87750 1.93646 1.93624 1.89453 1.90269 1.91530 1.89785 1.89552 1.89504 1.92506 1.92443 1.92522 1.90982 1.88795 1.89326 1.91249 1.92826 1.93141 1.89811 1.90960 1.89154 1.92711 1.92320 1.91380 1.80366 1.82066 2.65869 3.40026 3.03102 3.20410 3.42051 3.13342 0.00122 -0.00034 3.13481 -0.00157 2.10235 -2.54575 -3.13384 -1.02992 0.60517 3.13587 0.00123 1.03556 -2.09909 -0.42638 2.72216 -1.18861 1.09436 3.05802 2.55802 -1.44219 0.52147 0.66073 2.94370 -1.37583 -0.32363 1.63159 -2.72421 -0.00058 -3.13511 -3.13450 0.01416 1.00261 -1.13280 3.09873 -1.16825 2.97953 0.92786 3.12321 0.98779 -1.06387 -0.72970 2.42525 -2.91857 0.23638 1.35797 -1.77027 -1.02677 -3.14015 1.02547 1.13326 -0.98012 -3.09769 -3.10548 1.06432 -1.05325 -3.13879 1.04437 -1.03411 -1.20357 2.98123 0.93562 3.11092 -1.07322 1.01468 -1.11867 0.98039 3.06828 0.96986 3.06891 -1.12638 3.13746 -1.07591 1.05787 1.00090 3.07071 -1.07869 -1.00665 1.06316 -3.08624 -1.05061 3.13735 1.04358 3.13600 1.04077 -1.05300 1.05031 -1.04491 -3.13869 1.17687 -3.02377 -0.92796 -3.04681 -0.96427 1.13154 -0.96904 1.11351 -3.07387 0.96308 -1.14317 3.05389 -1.10131 3.07562 0.98950 3.10912 1.00287 -1.08325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000107 0.000031 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.476526e-11 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 1 1 2 2 4 4 4 5 5 7 9 9 9 9 10 10 10 12 12 12 16 19 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 19 43 6 7 8 10 11 40 43 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 1.3373 1.3695 1.0837 1.3466 1.3711 1.8617 2.0185 1.0815 1.3761 1.0816 1.4542 1.0142 2.0342 1.0261 1.5076 1.0955 1.092 1.0981 1.4171 1.0978 0.9627 0.9867 1.4096 1.5164 1.0911 1.0955 1.5113 1.0896 1.0911 1.493 1.4942 1.4914 1.0862 1.0862 1.0867 1.0851 1.0864 1.0884 1.0864 1.085 1.0861 1.1845 1.1847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 2 5 5 19 4 4 6 1 1 5 10 10 10 11 11 40 9 9 9 12 12 13 10 10 10 15 15 16 12 19 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 9 9 41 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 16 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 7 3 4 4 5 19 43 19 43 43 6 7 7 5 8 8 11 40 43 40 43 43 12 13 14 13 14 14 15 16 17 16 17 17 18 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 42 103.0696 122.5028 115.6417 121.8532 103.1429 111.7484 137.6787 112.051 111.9611 76.479 121.6754 108.7443 129.5789 109.4015 121.5978 128.9995 111.6061 113.2473 111.2611 109.6979 108.6147 101.9328 110.4548 111.9548 108.1047 109.532 109.7555 106.9526 109.8007 107.8349 109.9598 111.0219 107.0898 111.1413 108.0031 106.4537 108.6659 107.1176 111.2396 111.2009 111.0621 107.4948 115.5897 110.1394 110.4187 106.1456 105.8595 108.3519 107.5728 110.951 110.9383 108.5487 109.0161 109.7387 108.7387 108.6055 108.5775 110.2978 110.2619 110.3071 109.4246 108.1717 108.4757 109.5775 110.4814 110.6617 108.7538 109.412 108.3773 110.4154 110.1915 109.6524 103.3419 104.3158 152.3319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 4 4 4 19 43 19 20 9 20 10 20 10 -1 -1 -2 194.8207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6655 183.5811 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 7 7 2 2 1 1 1 3 3 3 2 2 19 19 43 43 2 2 2 5 5 5 19 19 19 2 5 43 4 4 6 6 11 11 11 40 40 40 43 43 43 10 10 11 11 43 43 9 9 9 13 13 13 14 14 14 10 15 17 19 19 19 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 20 20 20 7 7 7 7 10 10 10 10 10 10 10 10 10 40 40 40 40 40 40 12 12 12 12 12 12 12 12 12 16 16 16 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 3 4 5 8 5 19 43 5 19 43 6 7 6 7 6 7 10 11 40 10 11 40 10 11 40 21 21 21 1 8 1 8 12 13 14 12 13 14 12 13 14 41 42 41 42 41 42 15 16 17 15 16 17 15 16 17 18 18 18 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 179.5321 0.0699 -0.0194 179.6112 -0.0898 120.4558 -145.862 -179.5558 -59.0103 34.672 179.6723 0.0704 59.3338 -120.2681 -24.4285 155.9696 -68.1008 62.7023 175.2126 146.564 -82.6328 29.8775 37.857 168.6602 -78.8295 -18.5436 93.4819 -156.0876 -0.0334 -179.6285 -179.5938 0.8111 57.4465 -64.9033 177.5451 -66.9351 170.715 53.1635 178.9468 56.5969 -60.9546 -41.8088 138.9563 -167.2216 13.5436 77.8056 -101.4292 -58.8292 -179.917 58.7551 64.9307 -56.1571 -177.485 -177.9311 60.9811 -60.3468 -179.84 59.8374 -59.2505 -68.959 170.8124 53.6073 178.2435 -61.4896 58.138 -64.0938 56.173 175.8007 55.5698 175.8367 -64.5357 179.7644 -61.644 60.6126 57.3481 175.9397 -61.8038 -57.6757 60.9159 -176.8275 -60.195 179.7574 59.7928 179.68 59.6324 -60.3322 60.1788 -59.8687 -179.8333 67.4295 -173.2494 -53.1684 -174.5701 -55.2489 64.8321 -55.5223 63.7988 -176.1202 55.1806 -65.4986 174.9756 -63.1002 176.2205 56.6947 178.1399 57.4607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1552.1671657152 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 1.337276 0.000000 2.126025 1.083653 0.000000 2.271578 1.346570 2.127849 0.000000 2.240766 2.128997 3.171987 1.371053 0.000000 3.296615 3.165646 4.166031 2.146350 1.081540 0.000000 1.369480 2.119447 3.165854 2.232908 1.376065 2.227051 0.000000 2.144209 3.155485 4.160568 3.288103 2.221894 2.745876 1.081630 0.000000 5.215910 4.173440 4.484975 3.019530 3.679340 3.517970 4.947324 5.846891 0.000000 6.076539 4.873305 4.923379 3.864180 4.768605 4.699058 6.002876 6.972918 1.454180 0.000000 5.577965 4.599611 4.888218 3.557191 4.136815 3.978734 5.317709 6.169914 1.014179 2.056529 0.000000 7.498443 6.335087 6.412399 5.263859 6.016106 5.760321 7.310535 8.222048 2.433049 1.507584 2.644719 0.000000 6.068650 4.783719 4.602669 4.025188 5.135302 5.274730 6.231441 7.259724 2.122733 1.095509 2.472621 2.139463 0.000000 5.991188 4.799945 4.863904 3.788538 4.680062 4.610697 5.909666 6.875865 2.072238 1.092042 2.935636 2.139700 1.757940 0.000000 7.787695 6.655684 6.725722 5.630434 6.351827 6.104559 7.606322 8.495868 2.677293 2.144780 2.452991 1.098058 2.504620 3.049993 0.000000 8.395212 7.152998 7.066878 6.196439 7.085695 6.913975 8.343173 9.302941 3.654298 2.364266 3.943179 1.417133 2.580853 2.621166 2.080966 0.000000 7.753578 6.687488 6.918330 5.489515 6.026497 5.585024 7.379978 8.209323 2.679019 2.146573 2.971768 1.097764 3.052110 2.478022 1.766150 2.082191 0.000000 9.275722 8.053433 7.996718 7.055701 7.875903 7.623811 9.162982 10.094678 4.360388 3.203537 4.533295 1.943817 3.469878 3.499529 2.322051 0.962720 2.320061 0.000000 3.660014 2.671539 3.000262 1.861735 2.694893 3.027087 3.640524 4.600574 3.100826 3.329801 4.000141 4.711733 3.616424 2.744409 5.406787 5.354413 4.872067 6.243476 0.000000 4.402758 3.478973 3.675431 2.825625 3.549606 3.793068 4.413499 5.309083 3.758455 3.680661 4.722539 4.954132 3.980085 2.847528 5.787255 5.384212 5.068381 6.262504 0.986661 0.000000 4.165618 3.436459 3.474734 3.309413 3.994222 4.485878 4.449649 5.281346 4.977953 4.918291 5.880328 6.256889 5.016225 4.131225 7.058316 6.588028 6.449257 7.493900 1.936030 1.409564 0.000000 3.664533 3.428453 3.798469 3.408060 3.583396 4.066846 3.730520 4.332672 5.625424 5.896732 6.482969 7.231419 6.124862 5.178990 7.981471 7.753180 7.282185 8.631758 2.590582 2.377962 1.516445 0.000000 5.217140 4.502308 4.437341 4.369263 5.042115 5.449584 5.505569 6.290959 5.715406 5.433293 6.657981 6.656819 5.522010 4.523798 7.547508 6.785802 6.830728 7.660876 2.823403 2.020562 1.091082 2.164897 0.000000 3.845115 3.009731 2.740552 3.230365 4.149452 4.839361 4.451417 5.356945 5.073359 4.986080 5.877600 6.409409 4.852650 4.350343 7.114261 6.707282 6.770818 7.651960 2.267704 2.075061 1.095522 2.166528 1.763318 0.000000 4.069277 4.144484 4.355721 4.529102 4.654215 5.269949 4.386339 4.800838 7.014608 7.269523 7.826070 8.646710 7.376578 6.568848 9.378213 9.104564 8.755907 10.004693 3.980347 3.761153 2.561915 1.511301 2.873004 2.809960 0.000000 4.467329 4.291931 4.775755 4.016486 3.960696 4.176199 4.241129 4.703076 5.904164 6.174405 6.808788 7.380990 6.564237 5.372009 8.195176 7.905156 7.276898 8.725720 3.019799 2.648417 2.150505 1.089610 2.479779 3.066018 2.094546 0.000000 2.700957 2.634071 3.247363 2.630152 2.600829 3.193921 2.640922 3.267650 5.179096 5.699413 5.942859 7.068500 5.945088 5.146683 7.705199 7.764726 7.119047 8.641065 2.417388 2.627087 2.155162 1.091136 3.067104 2.537669 2.091866 1.768189 0.000000 4.286403 4.760565 5.206046 5.119319 4.841256 5.355784 4.321460 4.390300 7.747745 8.212788 8.510921 9.558307 8.428866 7.559702 10.249665 10.155976 9.555074 11.028118 4.886333 4.795867 3.826086 2.423976 4.203660 4.169667 1.493027 2.577673 2.576566 0.000000 3.588377 3.704033 3.647939 4.498398 4.835373 5.678521 4.346111 4.835872 7.183133 7.442060 7.886725 8.905634 7.346357 6.883267 9.531990 9.353331 9.178950 10.294295 4.324719 4.301154 3.049273 2.476226 3.501959 2.717087 1.494227 3.387072 2.668011 2.425119 0.000000 5.511725 5.437757 5.495394 5.742333 5.979886 6.505769 5.844205 6.266703 7.919079 7.946825 8.801880 9.248411 8.038270 7.115223 10.080247 9.511743 9.349216 10.390261 4.818363 4.316513 3.037625 2.473727 2.775302 3.377175 1.491415 2.677258 3.383579 2.429924 2.441784 0.000000 4.992911 5.391335 5.925527 5.505513 5.107334 5.416269 4.776330 4.785928 7.888460 8.339538 8.700146 9.592634 8.678273 7.616214 10.339912 10.186750 9.473385 11.014597 5.069130 4.871289 4.065423 2.634901 4.316022 4.651517 2.109750 2.314453 2.917971 1.086238 3.368861 2.650097 0.000000 4.941566 5.513614 5.852067 6.036213 5.792932 6.365559 5.124348 5.105417 8.747437 9.185097 9.492569 10.556961 9.335173 8.533289 11.243256 11.113456 10.592329 12.000337 5.858225 5.744946 4.648879 3.372330 4.916581 4.859301 2.107992 3.575613 3.571214 1.086151 2.636423 2.645491 1.782750 0.000000 3.481125 4.175212 4.764919 4.575275 4.122361 4.681793 3.411882 3.361987 7.346632 7.982010 8.024534 9.342522 8.207861 7.448644 9.942874 10.068409 9.341105 10.937950 4.723303 4.851742 4.062857 2.629255 4.677681 4.315393 2.108064 2.909492 2.306163 1.086729 2.642076 3.370572 1.782835 1.783253 0.000000 4.003270 3.776923 3.441577 4.561549 5.182299 6.040492 4.890612 5.544463 6.992367 7.060962 7.706328 8.518508 6.848179 6.490623 9.160269 8.831675 8.888188 9.782928 4.176233 4.065330 2.762024 2.769291 3.080902 2.156040 2.118659 3.741988 3.124121 3.371069 1.085139 2.637307 4.197899 3.604415 3.656051 0.000000 4.318087 4.626922 4.541973 5.508733 5.751654 6.598154 5.094882 5.425729 8.254163 8.522760 8.937693 9.988634 8.401514 7.962695 10.609423 10.416960 10.264107 11.359953 5.407045 5.356662 4.064542 3.403557 4.376872 3.739314 2.103691 4.177997 3.611438 2.594258 1.086404 2.686424 3.594475 2.334986 2.918515 1.774220 0.000000 2.558490 2.873853 2.946391 3.817228 4.074929 5.005139 3.422465 3.919799 6.688111 7.122844 7.301125 8.608684 7.029686 6.696587 9.137741 9.192505 8.890972 10.131426 4.079626 4.304265 3.290431 2.640655 4.013632 2.886144 2.109056 3.612518 2.370291 2.679817 1.088408 3.378878 3.661465 3.035202 2.433138 1.785688 1.788675 0.000000 6.058706 5.972326 6.156388 6.058089 6.169464 6.526123 6.167668 6.534249 8.017813 8.037388 8.946295 9.242392 8.260099 7.134878 10.130544 9.503287 9.224224 10.334277 4.967844 4.363231 3.302486 2.657159 2.912312 3.929483 2.108650 2.400785 3.628036 2.674420 3.380684 1.086393 2.431638 3.025896 3.658019 3.629163 3.673964 4.194014 0.000000 5.742745 5.438253 5.310558 5.745494 6.220155 6.784122 6.215442 6.787199 7.704115 7.553819 8.594793 8.841813 7.545954 6.704889 9.690543 8.970356 9.032493 9.856092 4.650473 4.056714 2.728747 2.750217 2.224904 2.913422 2.115946 3.112037 3.723633 3.375055 2.651584 1.085016 3.657490 3.620359 4.196854 2.381959 3.022595 3.629547 1.783217 0.000000 6.027335 6.113156 6.130363 6.572638 6.756492 7.336625 6.438467 6.753893 8.905844 8.965401 9.760018 10.293333 9.009621 8.160386 11.104261 10.552966 10.415911 11.440571 5.810514 5.365334 4.048598 3.404184 3.804416 4.235351 2.103613 3.629348 4.177721 2.615499 2.674062 1.086062 2.946421 2.362731 3.611854 2.978783 2.458961 3.674013 1.781651 1.774658 0.000000 5.761825 5.033682 5.662929 3.690263 3.672482 2.957322 5.034279 5.690316 2.034202 2.930485 2.560718 3.342189 3.922394 2.997665 3.752169 4.580309 2.830297 5.084735 3.555547 4.045099 5.353541 5.631909 6.027059 5.818090 7.111459 5.548583 5.189640 7.564502 7.645271 7.990251 7.445185 8.636548 7.167440 7.671701 8.690402 7.194360 7.839353 7.980475 9.002234 0.000000 5.891924 5.127836 5.710321 3.812601 3.873227 3.220974 5.217144 5.895492 2.579331 3.020087 3.377202 3.511294 4.036324 2.654354 4.212473 4.488941 2.949115 5.041490 3.111072 3.335358 4.677061 5.009361 5.205125 5.302997 6.517312 4.790469 4.771492 7.035933 7.210919 7.232221 6.819727 8.113856 6.794644 7.208050 8.253708 6.916123 6.983776 7.201431 8.276479 1.184465 0.000000 6.094729 5.514929 6.219812 4.220765 3.975785 3.158284 5.245851 5.769528 2.594873 3.719273 2.687326 3.936573 4.634478 4.023970 4.046818 5.288668 3.403647 5.680364 4.507964 5.108418 6.352724 6.493201 7.099760 6.757303 7.924843 6.426109 5.910068 8.239105 8.399440 8.913028 8.135980 9.300542 7.719083 8.502013 9.417318 7.835150 8.780862 8.971263 9.887893 1.184727 2.300468 0.000000 4.206384 3.147573 3.503019 2.018545 2.832719 2.910507 4.031635 4.988393 1.026106 2.061478 1.657049 3.338846 2.424054 2.391225 3.621140 4.417195 3.631756 5.210190 2.404857 3.227689 4.288826 4.848659 5.142029 4.297497 6.171940 5.248460 4.320713 6.895791 6.251347 7.165941 7.124766 7.867337 6.456173 6.100238 7.310214 5.704472 7.349416 6.989844 8.111168 2.460494 2.862897 3.038166 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;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.827,2.2751,-1.4302;-.9085,1.3447,-1.7114;-.9575,.7284,-2.6013;.0818,1.2119,-.8087;-.2336,2.1499,.1403;.3775,2.2947,1.0208;-1.3903,2.7914,-.2393;-1.924,3.5867,.2633;3.0184,.5658,-.5324;3.3743,-.8105,-.8388;3.6339,1.2233,-.9987;4.8052,-1.0836,-.4503;3.2319,-1.044,-1.8996;2.7073,-1.4668,-.2759;5.4739,-.3988,-.9885;5.0925,-2.4332,-.7732;4.9449,-.8947,.622;6.0052,-2.611,-.5238;.142,-.508,-.0985;-.0865,-1.3943,.27;-1.4165,-1.6565,-.1163;-2.3349,-.7106,.6329;-1.6264,-2.696,.1402;-1.543,-1.5526,-1.1995;-3.8049,-.8302,.3031;-2.2507,-.8776,1.7064;-2.0659,.3261,.4244;-4.5368,.1685,1.1374;-4.0561,-.5216,-1.1372;-4.3133,-2.1955,.6218;-4.3609,-.0564,2.1854;-5.5967,.0998,.91;-4.1631,1.1604,.8975;-3.6102,-1.2943,-1.7549;-5.1305,-.5025,-1.2972;-3.6168,.448,-1.364;-4.0933,-2.4161,1.6625;-3.8336,-2.9198,-.0282;-5.3864,-2.209,.4545;2.9791,.9598,1.4629;2.4534,.002,1.9203;3.4781,2.0299,1.56;2.0514,.7702,-.8081; 0.5217322 0.1673468 0.1491670 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= 816 816 816 816 816 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -953.759194183601 -953.759194184 1 9.498702143313e+02 -5.334318682395e+03 1.878516651625e+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. 13116 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= 1.65D+02 4.25D+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= 5.87D+01 2.51D+00. 129 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 1.15D+00 9.59D-02. 129 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 9.61D-03 7.19D-03. 129 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 4.65D-05 5.76D-04. 125 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 1.20D-07 1.92D-05. 55 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 3.12D-10 1.22D-06. 3 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 5.82D-13 3.82D-08. 3 vectors produced by pass 8 Test12= 4.94D-14 1.00D-09 XBig12= 1.15D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 831 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.356 -4.692 251.354 6.158 15.592 244.633 282.487 -4.461 293.400 11.596 17.146 284.898 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT43601.900S 2025-06-17T01:47:51.000 -18.97867 -18.97819 -18.96437 -18.95686 -14.30520 -14.17771 -14.13464 -14.12858 -10.18977 -10.09746 -10.09428 -10.09227 -10.09158 -10.08890 -10.08856 -10.06945 -10.05242 -10.03063 -10.02942 -1.07050 -1.01720 -0.99472 -0.99209 -0.98059 -0.92122 -0.86737 -0.77686 -0.73083 -0.70746 -0.70529 -0.69047 -0.65895 -0.62824 -0.57267 -0.56919 -0.50976 -0.50293 -0.49454 -0.49252 -0.48886 -0.48574 -0.48050 -0.46850 -0.46072 -0.44855 -0.43471 -0.43279 -0.42575 -0.41920 -0.41375 -0.40187 -0.39519 -0.38728 -0.37506 -0.37150 -0.36385 -0.36335 -0.36247 -0.36070 -0.35331 -0.34839 -0.34152 -0.33506 -0.33039 -0.30432 -0.29809 -0.29061 -0.28111 -0.25165 -0.24220 -0.23931 -0.23173 -0.21999 -0.21268 -0.18036 0.02553 0.02656 0.03312 0.03456 0.04546 0.04883 0.05560 0.06237 0.06768 0.07147 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2.91723 2.92212 2.93212 2.94918 2.95027 2.95816 2.96134 2.96939 2.97570 2.98011 2.98811 2.99692 3.00067 3.00548 3.01793 3.02381 3.03515 3.04280 3.05851 3.06950 3.08520 3.08873 3.09512 3.10214 3.11276 3.11412 3.12238 3.12888 3.14182 3.14984 3.15807 3.17799 3.18371 3.18577 3.19048 3.20276 3.20391 3.22014 3.22259 3.22556 3.24459 3.24836 3.26325 3.26539 3.28097 3.28895 3.29551 3.29871 3.30815 3.32116 3.33093 3.33600 3.35683 3.36718 3.37403 3.37550 3.38478 3.40225 3.40501 3.41256 3.42127 3.43458 3.43694 3.43954 3.44366 3.45421 3.46901 3.48020 3.48171 3.49429 3.49947 3.50065 3.51117 3.51192 3.51903 3.52304 3.53124 3.55153 3.55249 3.56893 3.57515 3.58071 3.58894 3.59381 3.59801 3.60790 3.61344 3.62308 3.63244 3.66555 3.66839 3.67369 3.68015 3.68910 3.71461 3.73312 3.73670 3.73875 3.74143 3.78513 3.79382 3.79927 3.82107 3.82794 3.83284 3.85093 3.87670 3.89530 3.89573 3.90055 3.93091 3.93813 3.96094 3.96363 3.99016 3.99166 4.00256 4.02096 4.03236 4.04197 4.07594 4.11134 4.11810 4.13731 4.15833 4.16653 4.18666 4.19210 4.22052 4.22172 4.24335 4.24618 4.26868 4.28997 4.31966 4.32434 4.34989 4.35886 4.36044 4.38016 4.38343 4.41210 4.42881 4.45345 4.48242 4.49316 4.50390 4.52032 4.54024 4.56085 4.59887 4.63368 4.64010 4.66832 4.68209 4.69085 4.70764 4.77367 4.79148 4.79633 4.84971 4.87813 4.89443 4.93731 4.93957 4.94803 4.98010 5.03671 5.05608 5.09810 5.12822 5.20755 5.23161 5.24512 5.25672 5.26149 5.26781 5.29805 5.30362 5.31169 5.31289 5.32414 5.32747 5.33923 5.36578 5.37311 5.38738 5.39470 5.39829 5.40293 5.41038 5.41156 5.41547 5.43774 5.44700 5.47680 5.48208 5.48969 5.49625 5.50306 5.50592 5.54396 5.55340 5.58744 5.59661 5.61218 5.64286 5.65152 5.67824 5.74514 5.77485 5.78067 5.80497 5.81235 5.85404 5.85810 5.89645 5.91258 5.93710 5.96235 5.97537 6.04541 6.05895 6.09312 6.11054 6.11815 6.21404 6.26265 6.38260 6.39927 6.42024 6.45471 6.48933 6.50871 6.54771 6.57785 6.61116 6.64228 6.73426 6.80395 6.83331 6.86352 6.87042 6.88636 6.96608 7.11737 7.15651 7.18316 7.19825 7.22148 7.31091 7.41966 7.58499 7.60932 22.49608 22.50902 22.53411 22.56214 22.59528 22.62794 22.64357 22.65268 22.94720 22.99948 23.89581 32.28100 32.42708 32.59826 32.72370 43.97485 44.13663 44.17011 44.20185 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 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 H -0.698369 0.300502 0.093040 -0.712515 0.004374 0.095400 -0.041110 0.087750 -0.416804 0.103213 0.217119 0.157042 0.055184 0.061009 0.040410 -0.634606 0.042500 0.372587 0.356694 -0.641024 0.125370 -0.111554 0.074142 0.092375 0.149023 0.115060 0.103470 -0.134114 -0.200896 -0.166794 0.126146 0.121358 0.127246 0.134304 0.126070 0.127294 0.128995 0.131219 0.124430 0.793322 -0.536628 -0.543350 0.251116 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 9 10 12 16 20 21 22 25 28 29 30 40 41 42 N C N C C N C C O O C C N C C C C O O -0.698369 0.393542 -0.712515 0.099774 0.046640 0.051431 0.219406 0.239952 -0.262019 -0.284329 0.291886 0.106976 0.149023 0.240636 0.186772 0.217850 0.793322 -0.536628 -0.543350 0.00000 -5.50174010e+00 -3.65583032e+00 1.05982294e-01 2.49356197e+02 -4.69228024e+00 2.51354420e+02 6.15815011e+00 1.55918911e+01 2.44633085e+02 -302.6163 -7.1655 -0.0005 0.0005 0.0011 7.6930 14.1301 20.4151 27.1543 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 -302.6162 18.4357 26.4635 36.8472 40.9745 50.5974 55.2650 60.0637 62.4064 78.8795 83.6431 86.4180 99.1000 106.5002 132.4101 144.6051 156.5531 192.1432 196.2893 231.1323 250.6552 262.2507 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225.25 276.45 282.42 332.55 360.64 377.32 429.86 442.78 452.37 503.51 516.50 534.50 546.26 650.81 670.44 714.63 771.83 802.19 900.89 960.17 1011.36 1020.79 1073.76 1104.70 1123.97 1146.87 1170.83 1194.84 1197.26 1315.15 1325.48 1353.62 1375.93 1405.56 1429.47 1465.64 1537.92 1555.06 1556.50 1558.37 1584.77 1586.96 1599.46 1602.25 1656.26 1668.79 1671.18 1698.85 1728.05 1751.20 1793.65 1800.59 1808.92 1832.13 1856.36 1857.12 1871.92 1884.19 1909.60 1912.24 1955.77 1976.90 2024.05 2062.40 2071.64 2072.92 2101.91 2108.43 2112.74 2115.53 2123.15 2128.68 2129.81 2138.46 2141.89 2146.42 2153.81 2157.55 2164.00 2166.82 2193.43 2358.89 3095.69 4302.56 4355.02 4359.66 4369.74 4425.78 4433.96 4437.07 4446.22 4458.57 4468.61 4538.88 4580.64 4590.58 4600.55 4603.13 4608.99 4610.71 4613.82 4618.52 4635.44 4722.21 4793.33 5078.71 5477.04 0.369151 0.392751 0.393695 0.312004 -953.390043 -953.366443 -953.365499 -953.447190 246.455 81.778 171.934 0.000 0.000 0.000 0.889 2.981 42.746 0.889 2.981 34.467 244.678 75.816 94.722 1 0.593 1.986 6.796 2 0.593 1.985 6.078 3 0.594 1.982 5.422 4 0.594 1.981 5.211 5 0.595 1.977 4.794 6 0.596 1.975 4.619 7 0.597 1.973 4.455 8 0.597 1.972 4.380 9 0.600 1.963 3.919 10 0.601 1.960 3.804 11 0.601 1.959 3.740 12 0.604 1.950 3.472 13 0.605 1.944 3.332 14 0.613 1.921 2.911 15 0.616 1.908 2.742 16 0.620 1.895 2.591 17 0.634 1.851 2.207 18 0.636 1.845 2.168 19 0.653 1.793 1.870 20 0.663 1.762 1.726 21 0.670 1.742 1.647 22 0.692 1.676 1.424 23 0.698 1.659 1.374 24 0.702 1.646 1.339 25 0.727 1.575 1.166 26 0.734 1.557 1.127 27 0.743 1.531 1.074 28 0.750 1.513 1.040 29 0.811 1.356 0.789 30 0.823 1.326 0.749 31 0.852 1.257 0.666 32 0.891 1.169 0.573 33 0.913 1.123 0.529 0.193112e+27 26.285809 60.525312 0.140756e+12 11.148468 25.670297 0.100000e+01 0.000000 0.000000 0.180402e+09 8.256242 19.010699 0.760500e+07 6.881099 15.844316 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.9840 -9.2922 0.2694 16.7920 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