Gaussian 16 GINC-C0053 OSASU81 Checking optimization ES64L-G16RevC.02 20-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 50 50 87 87 850 (5D, 7F) def2TZVP 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] 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 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;48;2;6;15;31;10;40;43;49;50;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4103,2.56,1.145;1.1528,2.017,-.0596;2.2346,2.39,-.8106;3.081,3.1344,-.0218;2.3317,2.1073,-1.8496;2.5534,3.246,1.2357;4.0265,3.5901,-.2825;.7283,2.4477,1.9795;-.3509,1.2698,-.4244;-1.2219,.7796,-.5284;-1.962,1.0018,.6439;-3.1346,.0688,.7606;-1.3619,.8163,1.5451;-2.2983,2.0448,.7167;-4.1687,.1464,-.3516;-2.8221,-.9742,.7925;-3.6708,.2954,1.6811;-5.3921,-.569,.118;-3.6766,-.5273,-1.5922;-4.5226,1.56,-.6638;-5.1192,-1.5859,.3858;-6.1202,-.5768,-.6879;-5.7937,-.0482,.9822;-4.4747,-.5038,-2.3291;-3.4224,-1.5554,-1.3494;-2.802,-.0015,-1.9558;-3.664,2.0546,-1.1071;-4.8196,2.0605,.2536;-5.3482,1.5543,-1.3696;1.1017,-.2315,-.1369;1.2328,-1.2451,-.1688;.3536,-1.8857,.7988;1.0087,-1.7348,-1.5251;.5882,-1.351,2.19;-.6976,-1.7289,.5242;.5326,-2.9638,.7664;1.6714,-.8608,-2.5508;1.395,-2.7568,-1.5814;-.0646,-1.783,-1.7475;-.4878,-1.7949,3.0003;1.5473,-1.7056,2.5859;.6374,-.2535,2.1622;3.074,-.8735,-2.332;1.4243,-1.233,-3.5517;1.2747,.1594,-2.4753;-.2985,-1.5411,3.9095;3.4674,-.1767,-2.868;3.1762,-1.5195,.4232;3.3626,-2.6695,.2141;3.4972,-.4524,.8206; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1822286/Gau-4108665.inp" -scrdir="/tmp/slurmtmp.1822286/" 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 44 45 46 47 48 49 50 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 960 A 850 A 1346 960 2054.3057444799 50 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 45 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01881 0.00043 0.00073 0.00150 0.00205 0.00236 0.00318 0.00356 0.00388 0.00397 0.00434 0.00482 0.00509 0.00543 0.00567 0.00710 0.00752 0.00815 0.00871 0.01068 0.01102 0.01190 0.01659 0.01873 0.02075 0.02292 0.02435 0.02866 0.03150 0.03578 0.03640 0.03887 0.03934 0.04178 0.04277 0.04524 0.04572 0.04603 0.04609 0.04619 0.04635 0.04706 0.04770 0.04863 0.04917 0.04995 0.05055 0.05356 0.05503 0.05626 0.06046 0.06367 0.06417 0.06809 0.07154 0.07490 0.07555 0.09181 0.10034 0.10180 0.10279 0.10420 0.10482 0.10640 0.11456 0.11775 0.11896 0.12059 0.12438 0.12540 0.13258 0.13585 0.13940 0.13983 0.14475 0.14805 0.15284 0.15929 0.16019 0.16237 0.16660 0.17026 0.17222 0.17535 0.18017 0.18196 0.19342 0.19511 0.19592 0.20648 0.21622 0.23078 0.24226 0.24355 0.25337 0.25464 0.25713 0.27852 0.29669 0.29985 0.30655 0.30806 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A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.54433 2.52447 2.04768 2.58681 3.24978 4.20244 2.59954 2.04303 2.58592 2.04372 1.89809 3.97500 2.65349 2.84034 2.07582 2.07527 2.87356 2.05848 2.05803 2.82141 2.82532 2.81629 2.05300 2.05248 2.05213 2.05322 2.05334 2.04721 2.05123 2.05302 2.05253 1.93518 2.75679 2.76343 3.72722 2.85108 2.07159 2.06509 2.83727 2.06616 2.07057 2.67916 2.07183 2.07650 2.68133 2.07110 2.07299 1.81953 1.81996 2.24825 2.24744 2.01673 2.12562 2.14082 1.80280 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-0.00098 -0.00103 -0.00095 -0.00098 -0.00103 -0.00070 -0.00071 -0.00067 -0.00060 -0.00060 -0.00057 -0.00062 -0.00063 -0.00059 -0.00068 -0.00070 -0.00069 -0.00071 -0.00073 -0.00072 -0.00066 -0.00068 -0.00067 0.00012 0.00011 0.00011 0.00005 0.00004 0.00004 0.00001 0.00000 0.00000 0.00188 0.00183 0.00187 0.00059 0.00058 0.00060 0.00062 0.00061 0.00063 0.00062 0.00061 0.00063 0.00010 0.00014 0.00012 0.00011 0.00016 0.00014 0.00009 0.00013 0.00011 -0.00034 -0.00034 -0.00040 -0.00041 -0.00034 -0.00035 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00011 -0.00010 -0.00010 0.00033 0.00033 0.00031 0.00026 0.00025 0.00024 0.00029 0.00028 0.00027 -0.00133 -0.00135 -0.00137 -0.00044 -0.00044 -0.00045 -0.00001 0.00001 -0.00000 0.00000 -0.00071 0.00127 -0.00001 0.00000 -0.00000 0.00000 0.00009 0.00018 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00002 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-0.00008 0.00006 -0.00004 0.00005 0.00262 0.00271 0.00100 0.00109 0.00256 -0.00070 0.00067 0.00052 0.00091 -0.00036 -0.00051 -0.00012 -0.00000 -0.00000 -0.00010 -0.00010 0.00005 0.00005 0.00434 0.00227 -0.00268 -0.00094 -0.00098 -0.00100 -0.00070 -0.00062 -0.00063 -0.00067 -0.00059 -0.00060 -0.00062 -0.00055 -0.00056 -0.00094 -0.00097 -0.00102 -0.00095 -0.00098 -0.00103 -0.00095 -0.00098 -0.00103 -0.00070 -0.00071 -0.00067 -0.00060 -0.00060 -0.00057 -0.00062 -0.00063 -0.00059 -0.00068 -0.00070 -0.00069 -0.00071 -0.00073 -0.00072 -0.00066 -0.00068 -0.00067 0.00012 0.00011 0.00011 0.00005 0.00004 0.00004 0.00001 0.00000 0.00000 0.00188 0.00183 0.00187 0.00059 0.00058 0.00060 0.00062 0.00061 0.00063 0.00062 0.00061 0.00063 0.00010 0.00014 0.00012 0.00011 0.00016 0.00014 0.00009 0.00013 0.00011 -0.00034 -0.00034 -0.00040 -0.00041 -0.00034 -0.00035 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00011 -0.00010 -0.00010 0.00033 0.00033 0.00031 0.00026 0.00025 0.00024 0.00029 0.00028 0.00027 -0.00133 -0.00135 -0.00137 -0.00044 -0.00044 -0.00045 2.54433 2.52448 2.04768 2.58681 3.24907 4.20371 2.59953 2.04303 2.58592 2.04372 1.89818 3.97518 2.65346 2.84032 2.07584 2.07527 2.87356 2.05849 2.05804 2.82142 2.82533 2.81630 2.05299 2.05248 2.05213 2.05322 2.05333 2.04720 2.05122 2.05302 2.05252 1.93516 2.75681 2.76345 3.72697 2.85106 2.07158 2.06509 2.83724 2.06616 2.07056 2.67918 2.07182 2.07650 2.68132 2.07110 2.07301 1.81952 1.81996 2.24826 2.24745 2.01673 2.12560 2.14084 1.80281 2.13377 2.02212 2.33337 1.85389 1.89546 2.12588 2.26184 1.91118 2.24934 2.12267 1.79860 1.84933 1.86927 1.95803 1.94983 1.94684 1.83110 1.92405 1.84763 2.02961 1.95258 1.89719 1.83934 1.84646 1.89186 1.87794 1.93985 1.94228 1.89097 1.90246 1.90907 1.89683 1.89584 1.90028 1.92256 1.92375 1.92399 1.88727 1.89456 1.90246 1.92200 1.93334 1.92332 1.90729 1.90163 1.88772 1.92966 1.91559 1.92133 2.45457 1.91766 1.92309 1.82124 1.95659 1.89384 1.94649 1.94429 1.91833 1.88927 1.90779 1.93314 1.86951 1.95245 1.87884 1.92403 1.93484 1.89880 1.87334 1.87010 1.93384 1.91520 1.93565 1.94109 1.86871 1.90166 1.90117 1.91245 1.94092 1.93456 1.87262 1.88353 1.88780 1.83165 1.83713 2.61350 3.07936 3.27044 3.03730 3.16928 0.00115 -2.98827 2.02029 3.13819 0.14877 -1.12586 -0.00119 -3.13819 -0.00059 -3.13833 2.96276 -0.17498 -2.13646 1.00899 0.10384 -2.87707 0.96150 -3.09762 -1.04498 2.92552 -1.13360 0.91904 -0.00008 3.14142 3.13726 -0.00443 0.00073 -3.14078 -0.99339 1.89879 0.15220 -2.90294 -0.85232 1.21179 -1.05884 1.05555 -3.13910 3.10416 -1.06463 1.02390 1.12222 -3.04657 -0.95804 -2.89421 1.32128 -0.81112 1.21540 -0.85230 -2.98470 -0.78663 -2.85433 1.29646 -0.99203 -3.08383 1.10381 1.10685 -0.98495 -3.08050 -3.10034 1.09104 -1.00450 3.07026 0.98538 -1.10987 1.01044 -1.07445 3.11348 -1.06137 3.13693 1.04167 1.18071 -0.92941 -3.01777 -3.03405 1.13901 -0.94935 -0.96940 -3.07952 1.11531 -1.06659 1.09763 -3.09398 -0.97163 1.14563 -3.10111 -3.11622 -0.99896 1.03748 1.00950 3.12676 -1.11998 0.75267 2.88243 -1.36258 2.89419 -1.25924 0.77895 -1.26135 0.86841 2.90660 -2.98706 0.18588 1.25220 -1.85805 -0.91131 2.26162 2.92005 -1.24938 0.81053 0.79666 2.91041 -1.31287 -1.25924 0.85452 2.91443 1.08355 -3.07948 -1.03576 -1.01377 1.10638 -3.13309 -3.06986 -0.94971 1.09401 3.03053 0.91792 -1.15962 -2.93104 1.25638 -0.82524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.005404 0.001432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.310492e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 40 43 48 48 2 6 8 3 9 30 4 5 6 7 10 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 48 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 1.3464 1.3359 1.0836 1.3689 1.7197 2.2238 1.3756 1.0811 1.3684 1.0815 1.0044 2.1035 1.4042 1.503 1.0985 1.0982 1.5206 1.0893 1.0891 1.493 1.4951 1.4903 1.0864 1.0861 1.0859 1.0865 1.0866 1.0833 1.0855 1.0864 1.0861 1.0241 1.4588 1.4623 1.9724 1.5087 1.0962 1.0928 1.5014 1.0934 1.0957 1.4178 1.0964 1.0988 1.4189 1.096 1.097 0.9629 0.9631 1.1897 1.1893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 2 2 6 1 1 1 3 3 2 2 4 3 3 6 1 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 9 30 30 30 32 32 33 31 31 31 34 34 35 31 31 31 37 37 38 32 32 32 40 40 41 33 33 33 43 43 44 34 37 31 31 49 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 37 37 37 37 37 37 40 43 48 48 48 6 8 8 3 9 30 9 30 4 5 5 6 7 7 4 30 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 48 33 48 48 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 49 50 50 115.5503 121.7893 122.6599 103.2929 122.2335 115.8747 133.6924 106.3094 108.602 121.8043 129.5933 109.5022 128.8778 121.62 103.0525 106.0037 107.1019 112.188 111.717 111.5431 104.9157 110.238 105.8634 116.2863 111.8772 108.6997 105.3828 105.7986 108.3955 107.5992 111.1391 111.2867 108.3456 109.0053 109.3817 108.6797 108.6244 108.8778 110.1543 110.2219 110.238 108.1335 108.5493 109.0017 110.1218 110.7729 110.1994 109.2778 108.9564 108.1582 110.5616 109.7569 110.0838 140.6304 109.8705 110.1865 104.349 112.1078 108.5096 111.523 111.3988 109.9115 108.2499 109.3093 110.76 107.113 111.8654 107.6472 110.2415 110.8585 108.7938 107.3357 107.1495 110.7995 109.7348 110.9048 111.2154 107.0688 108.9564 108.9297 109.5767 111.2067 110.8412 107.2931 107.9176 108.1657 104.9433 105.2557 149.7489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A90 A91 A92 2 2 2 9 30 9 10 31 10 31 12 31 -1 -1 -2 176.4541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 187.4279 173.9896 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 6 6 6 8 8 8 2 8 1 1 9 9 30 30 1 3 1 1 1 3 3 3 2 2 5 5 3 7 2 30 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 9 9 9 30 30 30 33 33 33 48 48 48 30 30 30 32 32 32 48 48 48 30 30 32 32 33 33 31 31 31 35 35 35 36 36 36 31 31 31 38 38 38 39 39 39 32 41 42 33 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 37 37 2 2 2 2 2 2 6 6 3 3 3 3 3 3 10 10 31 31 31 31 31 31 4 4 4 4 6 6 10 10 30 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 48 48 48 48 48 48 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 43 43 3 9 30 3 9 30 4 4 4 5 4 5 4 5 11 11 32 33 48 32 33 48 6 7 6 7 1 1 30 11 31 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 48 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 49 50 49 50 49 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 46 47 47 0.0614 -171.0919 115.8657 179.8084 8.6551 -64.3873 -0.0638 -179.8083 -0.0317 -179.8159 169.6034 -10.1808 -122.4672 57.7486 5.803 -164.8036 55.0516 -177.5104 -59.9249 167.6409 -64.921 52.6644 -0.0045 179.9903 179.7575 -0.2477 0.0389 -179.9564 -57.1658 108.6628 8.8744 -166.2725 -48.778 69.488 -60.6274 60.5141 -179.8211 177.8935 -60.9651 58.6998 64.3342 -174.5243 -54.8595 -165.7723 75.7593 -46.4153 69.6914 -48.777 -170.9516 -45.0165 -163.4849 74.3405 -56.7988 -176.6498 63.2823 63.4519 -56.399 -176.467 -177.601 62.5481 -57.5199 175.9522 56.4982 -63.5514 57.9345 -61.5194 178.4309 -60.7745 179.7716 59.7219 67.6429 -53.2575 -172.9119 -173.8413 65.2583 -54.3962 -55.5429 -176.4433 63.9022 -61.219 62.7845 -177.3792 -55.7039 65.6066 -177.7148 -178.582 -57.2715 59.4071 57.8046 179.1152 -64.2062 43.119 165.1427 -78.0767 165.8182 -72.1581 44.6225 -72.2748 49.7489 166.5295 -171.1266 10.6695 71.7686 -106.4352 -52.1945 129.6016 167.3099 -71.581 46.4431 45.6491 166.7581 -75.2178 -72.1429 48.9662 166.9902 62.064 -176.46 -59.3629 -58.0995 63.3764 -179.5264 -175.9065 -54.4305 62.6666 173.7127 52.6702 -66.3629 -167.9107 72.0101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0.000000 1.346223 0.000000 2.129085 1.368762 0.000000 2.117195 2.228859 1.375736 0.000000 3.165758 2.145299 1.081148 2.226467 0.000000 1.336133 2.269312 2.240965 1.368324 3.296247 0.000000 3.153311 3.283686 2.220387 1.081521 2.743530 2.143289 0.000000 1.083618 2.126910 3.171352 3.164219 4.165279 2.126374 4.159380 0.000000 2.688829 1.718302 2.844102 3.926387 3.151061 3.885367 4.956390 2.886344 0.000000 3.591492 2.718476 3.823673 4.931148 4.017053 4.842269 5.958625 3.588207 1.004849 0.000000 3.748563 3.350753 4.653421 5.515666 5.086844 5.076898 6.589372 3.333452 1.951606 1.404076 0.000000 5.197145 4.780176 6.056838 6.974479 6.391381 6.532451 8.047939 4.697494 3.255103 2.413555 1.503039 0.000000 3.299379 3.215649 4.578304 5.250516 5.180134 4.618250 6.330022 2.686808 2.259807 2.078509 1.098477 2.077635 0.000000 3.768671 3.537466 4.795764 5.537973 5.294068 5.025025 6.587095 3.304116 2.386442 2.075971 1.098257 2.146109 1.752784 0.000000 6.260296 5.648288 6.800531 7.848234 6.953064 7.570555 8.889650 5.891564 3.980335 3.019282 2.567569 1.520689 3.453177 2.871162 0.000000 5.525245 5.047067 6.281546 7.238068 6.560346 6.848471 8.300103 5.071813 3.552891 2.716795 2.160195 1.089287 2.429902 3.065014 2.092387 0.000000 5.588729 5.409351 6.743141 7.519726 7.195783 6.902500 8.599978 4.906456 4.050217 3.333657 2.120082 1.089041 2.370840 2.423670 2.098044 1.766839 0.000000 7.557676 7.039509 8.233151 9.248101 8.407835 8.884447 10.303826 7.072785 5.393423 4.430258 3.809142 2.432283 4.494216 4.094117 1.492978 2.687751 2.480526 0.000000 6.549948 5.669776 6.638137 7.844734 6.565687 7.813339 8.832194 6.404022 3.956526 2.977537 3.206040 2.486995 4.123848 3.721142 1.495079 2.572277 3.375089 2.422695 0.000000 6.282657 5.725778 6.809609 7.791355 6.977657 7.517994 8.795143 5.945332 4.188634 3.394439 2.928890 2.485789 3.927130 2.662403 1.490258 3.381497 2.796988 2.428943 2.436112 0.000000 7.771693 7.246829 8.444930 9.470435 8.611170 9.106956 10.529993 7.280249 5.616718 4.649709 4.090293 2.610940 4.607760 4.609612 2.109001 2.411656 2.704562 1.086403 2.667147 3.369560 0.000000 8.361143 7.747250 8.866832 9.943781 8.943709 9.671875 10.976534 7.947611 6.063382 5.085190 4.642913 3.380673 5.437696 4.842808 2.108204 3.636896 3.517405 1.086135 2.606044 2.668129 1.781298 0.000000 7.663406 7.321528 8.579825 9.481410 8.870653 8.977176 10.548651 7.054109 5.774079 4.885572 3.987368 2.670892 4.550299 4.082785 2.111281 3.118331 2.261238 1.085949 3.367376 2.628952 1.781906 1.781886 0.000000 7.489372 6.570725 7.462920 8.697614 7.305856 8.727140 9.655048 7.372034 4.876420 3.933289 4.173685 3.416199 5.142162 4.528708 2.104051 3.563251 4.167312 2.614265 1.086516 2.652324 2.992785 2.325257 3.593355 0.000000 6.820161 5.946303 6.918000 8.127176 6.839314 8.089882 9.116006 6.658433 4.274550 3.311913 3.556071 2.678282 4.271855 4.300470 2.109249 2.299056 3.559595 2.646895 1.086558 3.374384 2.427033 2.945101 3.651173 1.781375 0.000000 5.824123 4.828103 5.691950 6.941432 5.550997 7.029364 7.894837 5.826507 3.157412 2.268130 2.910461 2.737612 3.872833 3.403443 2.112651 2.915351 3.750948 3.366207 1.083364 2.658608 3.655429 3.598523 4.193378 1.785968 1.779690 0.000000 5.574637 4.929570 5.915609 6.916541 6.041773 6.750125 7.885578 5.382749 3.472541 2.815039 2.659148 2.777001 3.723843 2.278486 2.113387 3.672915 3.296730 3.371949 2.627108 1.085485 4.195079 3.623922 3.649987 2.948849 3.626176 2.385558 0.000000 6.313166 5.980775 7.141644 7.977954 7.454326 7.531958 8.993377 5.823014 4.588459 3.898160 3.072278 2.657621 3.895064 2.563512 2.110327 3.672816 2.544193 2.694478 3.377903 1.086411 3.661035 3.087611 2.434431 3.655801 4.194828 3.633735 1.785170 0.000000 7.280933 6.647777 7.649142 8.681191 7.714706 8.490201 9.654578 6.995552 5.093797 4.281818 3.978128 3.412381 4.993021 3.727581 2.099878 4.177172 3.702011 2.592934 2.678952 1.086144 3.604787 2.366973 2.880563 2.432964 3.657799 3.040925 1.776363 1.780554 0.000000 3.087271 2.250364 2.934169 3.906389 3.149010 4.010493 4.814570 3.434653 2.108725 2.564119 3.393714 4.340789 3.161738 4.179764 5.288360 4.100219 5.134187 6.507599 5.003834 5.926242 6.388042 7.251187 6.988089 5.998067 4.867318 4.312793 5.373970 6.361426 6.805117 0.000000 4.029525 3.264930 3.824901 4.755847 3.907960 4.887403 5.585490 4.301949 2.983028 3.202221 3.989483 4.654497 3.730852 4.906763 5.580874 4.176036 5.462618 6.665462 5.161765 6.421712 6.385180 7.401545 7.220038 6.147541 4.812564 4.584678 5.978878 6.909174 7.251726 1.022600 0.000000 4.582755 4.075144 4.940679 5.771836 5.183798 5.600394 6.681657 4.507024 3.456900 3.368611 3.704618 3.998685 3.286504 4.742215 5.089660 3.303942 4.661728 5.933837 4.879035 6.147343 5.496504 6.770082 6.418703 5.916612 4.356813 4.592992 5.941343 6.529315 7.003278 2.042516 1.455830 0.000000 5.073184 4.030488 4.362071 5.501275 4.076525 5.900588 6.245526 5.463970 3.476803 3.505919 4.584682 5.064092 4.642677 5.499809 5.632249 4.541456 6.024893 6.710404 4.838911 6.495646 6.420614 7.270757 7.443414 5.677138 4.438223 4.208466 6.030640 7.178958 7.159076 2.048386 1.459361 2.419182 0.000000 4.130854 4.089317 5.070437 5.587942 5.596299 5.089643 6.507676 3.807067 3.819108 3.899378 3.798615 4.232965 2.985938 4.693998 5.597322 3.704716 4.594391 6.377160 5.759524 6.537433 5.990321 7.340575 6.624530 6.839081 5.352901 5.522827 6.367845 6.680688 7.506753 2.632798 2.447545 1.508810 3.758505 0.000000 4.819097 4.218578 5.229238 6.182848 5.434029 5.985336 7.159609 4.647019 3.164224 2.770422 3.011608 3.037522 2.821599 4.103642 4.041340 2.270435 3.778325 4.852676 3.846758 5.182533 4.426005 5.674603 5.385586 4.889673 3.311318 3.682725 5.076906 5.605633 5.999442 2.432497 2.107288 1.097756 2.666728 2.137959 0.000000 5.605956 5.086766 5.834982 6.656123 5.983061 6.547143 7.500768 5.549264 4.485793 4.332187 4.686635 4.758733 4.299410 5.753506 5.746848 3.900436 5.397018 6.423234 5.405308 6.932947 5.829760 7.216173 6.969205 6.380242 4.701294 5.225415 6.804829 7.358854 7.717476 2.933529 2.078120 1.093305 2.643509 2.151964 1.759892 0.000000 5.042783 3.841456 3.730006 4.933991 3.120461 5.655206 5.522883 5.688568 3.626418 3.892604 5.184356 5.909989 5.365663 5.905753 6.321273 5.601982 6.912677 7.556543 5.443521 6.912821 7.433793 8.016314 8.298854 6.160492 5.279510 4.593879 6.249028 7.650606 7.516799 2.558817 2.452445 3.742621 1.501774 4.887675 3.977696 4.089484 0.000000 5.975193 5.016361 5.271498 6.323100 4.960780 6.731398 6.992539 6.341294 4.538811 4.523645 5.509021 5.829851 5.490271 6.479019 6.395055 5.157251 6.754441 7.330749 5.540079 7.382102 6.904738 7.875917 8.098567 6.331596 4.970390 5.034539 6.997725 8.074354 8.006316 2.924034 2.075360 2.740200 1.094000 4.105009 3.141598 2.509768 2.147372 0.000000 5.422596 4.332588 4.855735 6.087180 4.570293 6.406582 6.910428 5.693733 3.339546 3.064771 4.132168 4.375556 4.391016 5.070938 4.745073 3.835329 5.392592 5.773815 3.827279 5.676676 5.489869 6.264916 6.579082 4.628641 3.389025 3.272711 5.300317 6.433312 6.260758 2.522221 2.113020 2.582442 1.097118 4.014568 2.358924 2.840890 2.123570 1.762442 0.000000 5.100063 5.156059 6.280769 6.794695 6.833666 6.145975 7.755932 4.529966 4.597806 4.429249 3.943032 3.936369 3.114507 4.820378 5.343492 3.316139 4.030034 5.819118 5.732897 6.400033 5.322452 6.841786 5.939367 6.779724 5.252450 5.756205 6.463514 6.416594 7.344108 3.848767 3.647652 2.358546 4.766784 1.418225 2.485775 2.719856 6.029071 5.046001 4.766612 0.000000 4.504527 4.583881 5.364974 5.707774 5.901544 5.230044 6.513005 4.276495 4.638802 4.852151 4.839086 5.329202 3.988332 5.687539 6.688189 4.779420 5.661380 7.452341 6.792241 7.620271 7.021134 8.413238 7.694743 7.865531 6.340880 6.515143 7.411800 7.756307 8.591872 3.128185 2.810566 2.156670 4.146287 1.096548 3.048071 2.433775 5.207272 4.300595 4.624149 2.078763 0.000000 3.090002 3.218226 4.286821 4.713724 4.953696 4.095808 5.677694 2.708889 3.160329 3.429748 3.261555 4.036833 2.349980 3.998723 5.438529 3.789895 4.369571 6.374364 5.725482 6.156328 6.169957 7.341144 6.541661 6.809397 5.523377 5.371243 5.875130 6.227010 7.181096 2.345639 2.602143 2.145602 3.991051 1.098921 2.577169 3.050395 4.863193 4.566753 4.256511 2.084327 1.765251 0.000000 5.162015 4.148412 3.697183 4.626027 3.109464 5.474441 5.003135 5.926352 4.467914 4.943674 6.142777 6.999899 6.128948 6.831697 7.577515 6.673510 7.934902 8.818701 6.799835 8.149393 8.661452 9.344758 9.502667 7.557733 6.605563 5.952190 7.448089 8.809169 8.817725 3.019950 2.864900 4.269276 2.378716 5.182232 4.807757 4.519736 1.419574 2.632335 3.319522 6.478283 5.216238 5.149647 0.000000 6.037068 4.778139 4.614731 5.854772 3.857191 6.652439 6.381308 6.680268 4.381225 4.493678 5.836479 6.408939 6.159507 6.543759 6.589801 6.080330 7.461744 7.769890 5.509743 7.176811 7.644926 8.096446 8.605800 6.068372 5.333381 4.682415 6.532613 8.019562 7.641782 3.573156 3.388332 4.527559 2.128716 5.803419 4.621840 4.736728 1.096000 2.490928 2.402969 6.848327 6.156984 5.850349 2.082819 0.000000 4.346085 3.049798 2.944207 4.258310 2.302918 4.993398 4.914389 5.037904 2.842825 3.226121 4.573306 5.470006 4.852468 5.148762 5.843000 5.361563 6.461522 7.190364 5.076095 6.233107 7.218873 7.643382 7.871418 5.789342 5.125490 4.112758 5.463899 6.942685 6.857841 2.377089 2.700816 3.968658 2.135776 4.951486 4.056150 4.562166 1.097164 3.052465 2.469014 6.075118 5.400770 4.699218 2.079607 1.766234 0.000000 5.232780 5.524501 6.644550 6.981193 7.307339 6.180482 7.912540 4.548589 5.165962 5.092475 4.460732 4.533324 3.504127 5.201174 5.998647 4.050438 4.439753 6.423812 6.535196 6.955248 5.971408 7.480542 6.402773 7.578766 6.116771 6.560459 7.030081 6.839430 7.934104 4.477676 4.366325 3.196991 5.593005 1.943986 3.413913 3.548798 6.788212 5.873371 5.667041 0.962833 2.277235 2.363681 7.125702 7.663696 6.792066 0.000000 5.275036 4.249352 3.512924 4.383354 2.746616 5.421350 4.602882 6.155415 4.758500 5.327106 6.572767 7.537516 6.616937 7.143460 8.046596 7.320713 8.477687 9.357430 7.265565 8.468511 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AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;48;2;6;15;31;10;40;43;49;50;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3563,2.5326,1.1995;1.1055,2.0127,-.0169;2.1698,2.437,-.766;2.9995,3.1864,.0354;2.2667,2.1842,-1.8127;2.4788,3.25,1.2993;3.9288,3.6771,-.2203;.6847,2.3782,2.0358;-.3897,1.2545,-.3998;-1.2522,.7532,-.5171;-2.0061,.9496,.6512;-3.1643,-.0036,.7463;-1.4108,.7624,1.5552;-2.3594,1.9861,.7336;-4.194,.0744,-.3699;-2.8351,-1.0418,.7637;-3.7091,.1997,1.6671;-5.4043,-.6758,.0792;-3.6822,-.5639,-1.6213;-4.5764,1.4862,-.6555;-5.1116,-1.6923,.3266;-6.1289,-.6814,-.7298;-5.8199,-.1818,.9524;-4.4784,-.5455,-2.3603;-3.4039,-1.59,-1.397;-2.8195,-.0105,-1.9721;-3.7269,2.0076,-1.0853;-4.8875,1.9618,.2704;-5.3989,1.4772,-1.3648;1.1002,-.2077,-.1409;1.2328,-1.2215,-.1979;.3595,-1.8904,.7603;1.0052,-1.6841,-1.5663;.5835,-1.3768,2.1611;-.6892,-1.7357,.4809;.5516,-2.9648,.7063;1.6418,-.7747,-2.5772;1.409,-2.6972,-1.6451;-.0692,-1.7439,-1.7725;-.4886,-1.8529,2.9573;1.5465,-1.724,2.5537;.6156,-.2785,2.1529;3.0459,-.7692,-2.3726;1.3892,-1.129,-3.5831;1.2284,.2361,-2.4741;-.3058,-1.6161,3.8725;3.4218,-.0487,-2.8895;3.1041,-1.5016,.3589;3.324,-2.6482,.1297;3.4609,-.4544,.7952; 0.3260047 0.1638475 0.1478212 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= 946 940 946 946 946 MxSgAt= 50 MxSgA2= 50. 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= 941 940 940 941 941 MxSgAt= 50 MxSgA2= 50. 1 -1.18684558e+01 -2.54059229e+00 -1.88488646e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 6 7 6 6 1 7 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 1 7 6 6 6 1 1 6 1 1 8 1 1 8 1 1 1 1 6 8 8 -0.000015012 0.000006163 -0.000002363 0.000013215 0.000019032 -0.000020406 -0.000001299 -0.000000260 0.000008942 -0.000004328 0.000011608 -0.000000839 -0.000001000 -0.000001742 -0.000000923 0.000011690 -0.000013350 0.000003698 -0.000000630 0.000000720 0.000000216 -0.000000653 0.000002466 -0.000002123 0.000009876 -0.000047540 -0.000016431 0.000000358 0.000021462 0.000019031 -0.000003132 0.000005242 -0.000003600 -0.000000466 0.000001844 -0.000002656 -0.000000435 -0.000002317 0.000001306 0.000003910 -0.000000123 -0.000002781 -0.000002356 -0.000000001 -0.000007145 -0.000001233 0.000000111 -0.000004836 -0.000003445 0.000001508 -0.000003145 0.000001570 -0.000000845 -0.000006855 0.000001381 -0.000004684 0.000001824 0.000003503 0.000000967 -0.000004853 0.000000504 0.000000242 0.000000044 0.000002521 -0.000000220 -0.000003208 0.000000332 0.000000570 -0.000003500 -0.000001319 -0.000002118 0.000000061 0.000000017 0.000000590 0.000000225 -0.000001247 -0.000003166 -0.000000184 -0.000001455 -0.000000550 -0.000004741 0.000000112 0.000002123 -0.000004644 0.000000232 -0.000000008 -0.000004144 -0.000010020 -0.000008332 0.000001959 -0.003612176 0.000526695 -0.001100137 -0.000000332 -0.000005807 0.000009304 -0.000002438 -0.000005089 -0.000006774 -0.000008177 0.000005779 0.000003838 -0.000000610 0.000002927 0.000000333 0.000000341 0.000000373 0.000005237 -0.000001765 0.000001094 0.000005167 0.000001231 0.000001154 0.000003926 -0.000000833 0.000000405 0.000001899 0.000001355 -0.000001212 -0.000000219 0.000000146 0.000002129 0.000002359 -0.000003968 -0.000000495 0.000001246 0.000008928 -0.000003024 0.000007870 0.000000507 -0.000006859 0.000004556 0.000003229 -0.000002683 0.000001713 -0.000002453 0.000006727 0.000001685 -0.000002211 -0.000003158 0.000003573 0.003624230 -0.000501886 0.001104103 -0.000007795 -0.000012330 0.000005001 0.000001602 0.000005865 0.000007389 0.003624230 0.000440821 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1107.63948120626 -1107.63948269383 -0.000001487580 -1107.63948269480 -0.000000000963 -1107.63948269775 -0.000000002957 -1107.63948270026 -0.000000002501 -1107.63948270029 -0.000000000037 -1107.63948270 6 1.103110171903e+03 -6.705942212510e+03 2.437349844656e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 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) PT212506.100S 2025-06-20T19:20:32.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H N C C C H H C H H O H H O H H H H C O O 0.323062 -0.667684 -0.047084 0.004447 0.092843 -0.742146 0.083941 0.105005 0.381742 -0.641520 0.073812 -0.081854 0.084964 0.078545 0.137594 0.136376 0.119594 -0.138345 -0.193348 -0.185206 0.125916 0.121277 0.124856 0.126040 0.128152 0.140675 0.133220 0.135102 0.126278 0.046978 -0.196495 0.031859 0.050300 0.135827 0.058689 0.081466 0.130423 0.080940 0.065823 -0.638652 0.068559 0.041726 -0.616759 0.049213 0.060648 0.374506 0.370638 0.793934 -0.538340 -0.537536 -0.00000 -18.97042 -18.96896 -18.96812 -18.96463 -18.94795 -14.30513 -14.20058 -14.13356 -14.12367 -10.18485 -10.10003 -10.09777 -10.09280 -10.09280 -10.09230 -10.09159 -10.08835 -10.07533 -10.07496 -10.04898 -10.02737 -10.02481 -1.06303 -1.00663 -0.99811 -0.99536 -0.98976 -0.97508 -0.91776 -0.89816 -0.77373 -0.73832 -0.72989 -0.70808 -0.70463 -0.67445 -0.65568 -0.62859 -0.58164 -0.57157 -0.56670 -0.50818 -0.50483 -0.49989 -0.49581 -0.49021 -0.48750 -0.48207 -0.47447 -0.46711 -0.45807 -0.44268 -0.43545 -0.43057 -0.42611 -0.42089 -0.41617 -0.40745 -0.40278 -0.38847 -0.38340 -0.37929 -0.37527 -0.36458 -0.36364 -0.36315 -0.36185 -0.35808 -0.35660 -0.34986 -0.34736 -0.34381 -0.33361 -0.32751 -0.30983 -0.30488 -0.29999 -0.28291 -0.27306 -0.24683 -0.24334 -0.24237 -0.23455 -0.22842 -0.21561 -0.20997 -0.17556 0.02366 0.02912 0.03593 0.03817 0.04217 0.05003 0.05256 0.05814 0.06096 0.06572 0.06999 0.07333 0.07481 0.08358 0.08793 0.09444 0.09760 0.10349 0.10751 0.11019 0.11382 0.11606 0.11693 0.12661 0.12871 0.13428 0.13725 0.14010 0.14106 0.14423 0.14975 0.15056 0.15626 0.15777 0.16430 0.16589 0.16844 0.17815 0.18363 0.18660 0.19044 0.19380 0.19750 0.20131 0.21298 0.22240 0.22685 0.23398 0.24066 0.24569 0.24971 0.25544 0.25582 0.25735 0.26300 0.26362 0.27575 0.27895 0.28220 0.28642 0.28963 0.29648 0.30013 0.30382 0.30941 0.31102 0.31311 0.32235 0.32863 0.33582 0.33886 0.34062 0.34388 0.34876 0.35703 0.35805 0.36189 0.36546 0.36981 0.37529 0.37778 0.38213 0.38496 0.39430 0.39641 0.40154 0.40360 0.40570 0.40713 0.40872 0.41701 0.41878 0.42122 0.42509 0.42901 0.42989 0.43148 0.43247 0.43592 0.43791 0.44071 0.44833 0.45189 0.45572 0.45894 0.46615 0.47005 0.47080 0.47305 0.47646 0.48083 0.48632 0.49256 0.49439 0.50135 0.50371 0.50702 0.51252 0.52054 0.52713 0.52815 0.53245 0.53649 0.54292 0.54826 0.55317 0.56065 0.57017 0.57394 0.58121 0.58862 0.59400 0.59518 0.59774 0.60819 0.61314 0.62386 0.63001 0.63538 0.63965 0.64870 0.65322 0.66061 0.67038 0.67368 0.67991 0.68601 0.69376 0.69616 0.70265 0.70942 0.71417 0.72041 0.72402 0.73537 0.74231 0.74902 0.75843 0.76540 0.77515 0.78194 0.79126 0.80320 0.81083 0.82614 0.82667 0.83094 0.83647 0.84186 0.84684 0.85278 0.85844 0.86342 0.86988 0.88235 0.88442 0.89173 0.89781 0.90373 0.90388 0.91099 0.91849 0.93262 0.93557 0.94247 0.95143 0.96027 0.96357 0.97153 0.98340 0.98955 0.99003 0.99871 1.00660 1.01699 1.02388 1.03098 1.04756 1.05425 1.06413 1.06510 1.06776 1.07673 1.08726 1.09331 1.09665 1.10585 1.11787 1.13598 1.14561 1.16039 1.16161 1.16657 1.17409 1.18266 1.18604 1.19448 1.20161 1.21237 1.21763 1.22920 1.23910 1.24936 1.25103 1.26936 1.29055 1.29683 1.30342 1.31256 1.31982 1.33667 1.34467 1.36627 1.37897 1.38230 1.39260 1.40615 1.41423 1.41617 1.42333 1.42720 1.42955 1.44307 1.44642 1.45866 1.46040 1.47205 1.47621 1.48042 1.48866 1.49731 1.49822 1.50776 1.51984 1.52380 1.52413 1.53228 1.53399 1.54121 1.54684 1.55085 1.55499 1.56147 1.56800 1.57048 1.57522 1.58162 1.58202 1.58445 1.58998 1.59902 1.60152 1.60884 1.61400 1.61509 1.62261 1.62712 1.62838 1.63289 1.64177 1.65243 1.65885 1.66133 1.66942 1.68296 1.68610 1.69390 1.70477 1.71439 1.72018 1.72912 1.73920 1.74109 1.74366 1.75384 1.75658 1.76466 1.77648 1.78234 1.79674 1.80837 1.81337 1.81800 1.82399 1.83954 1.84631 1.85495 1.86198 1.87059 1.88382 1.88929 1.90146 1.90656 1.91410 1.92222 1.93432 1.93676 1.95431 1.96077 1.97108 1.97974 1.98060 1.99528 2.00717 2.00917 2.02052 2.03204 2.03999 2.04770 2.05796 2.06246 2.06715 2.07616 2.08311 2.09338 2.10733 2.11176 2.11518 2.12254 2.13152 2.13903 2.14366 2.15695 2.16086 2.17284 2.18011 2.18661 2.20114 2.20998 2.22204 2.23162 2.23687 2.24474 2.25273 2.26579 2.26873 2.27017 2.27761 2.27792 2.29667 2.30045 2.30999 2.31786 2.31830 2.32360 2.33114 2.34685 2.35028 2.35999 2.36875 2.37606 2.38543 2.39296 2.39614 2.40133 2.40783 2.41798 2.42833 2.43379 2.43595 2.44507 2.44962 2.45764 2.46107 2.46438 2.47265 2.47903 2.49057 2.49612 2.50355 2.50680 2.51345 2.52696 2.53470 2.53920 2.54227 2.55200 2.55401 2.56433 2.56821 2.58128 2.58559 2.59199 2.61484 2.61657 2.62569 2.63563 2.64014 2.64702 2.65109 2.66162 2.66698 2.67173 2.67663 2.67961 2.68852 2.69179 2.70607 2.71579 2.71760 2.72435 2.73426 2.73924 2.75436 2.76783 2.77183 2.78473 2.78721 2.79073 2.80168 2.82165 2.82693 2.83007 2.83493 2.84322 2.84689 2.85654 2.85941 2.87398 2.88395 2.88689 2.88987 2.89679 2.90009 2.90894 2.92470 2.92756 2.93119 2.94627 2.94934 2.95529 2.95968 2.96919 2.97699 2.97974 2.98877 2.99475 2.99631 3.00209 3.01245 3.01770 3.02455 3.04196 3.04392 3.04929 3.05942 3.06768 3.06836 3.07342 3.08989 3.09621 3.11040 3.11471 3.11643 3.13057 3.14240 3.14471 3.14928 3.15302 3.16323 3.16569 3.17538 3.17901 3.18892 3.19498 3.20510 3.20849 3.21484 3.22192 3.22643 3.25016 3.25158 3.25801 3.26250 3.27385 3.28136 3.29087 3.29891 3.30225 3.31615 3.32153 3.32562 3.33571 3.33739 3.34375 3.35425 3.36615 3.36925 3.37404 3.38640 3.39411 3.40058 3.40505 3.41220 3.42007 3.42209 3.42823 3.43483 3.44733 3.44800 3.45908 3.47289 3.47741 3.48544 3.48872 3.49779 3.50653 3.50999 3.51491 3.51717 3.52748 3.52860 3.53680 3.54247 3.54571 3.55851 3.56218 3.57098 3.57978 3.58236 3.59295 3.59729 3.60050 3.60416 3.61418 3.62470 3.64178 3.65707 3.66211 3.67462 3.67976 3.68453 3.69589 3.69749 3.70434 3.71696 3.74020 3.74948 3.75356 3.76988 3.77133 3.78649 3.80953 3.81507 3.82688 3.84455 3.84540 3.84725 3.85646 3.87103 3.89826 3.90714 3.91942 3.92204 3.93256 3.94192 3.96054 3.97085 3.97903 3.98680 4.00220 4.00373 4.03743 4.05052 4.06957 4.07375 4.08934 4.09963 4.12394 4.13590 4.14650 4.16905 4.17991 4.19105 4.19566 4.21294 4.22152 4.23072 4.25153 4.25171 4.26178 4.26752 4.28121 4.30501 4.33108 4.34469 4.35136 4.36378 4.37187 4.37540 4.41106 4.41444 4.42288 4.43310 4.43739 4.46342 4.47830 4.49869 4.51223 4.53763 4.54792 4.59003 4.63504 4.63621 4.65441 4.66987 4.68423 4.71113 4.75442 4.78664 4.78889 4.85407 4.88289 4.88598 4.91391 4.91717 4.94914 4.95793 4.97233 4.98085 5.00112 5.02359 5.09790 5.21577 5.23096 5.24606 5.25906 5.27037 5.27836 5.28031 5.30388 5.30721 5.32207 5.32936 5.33686 5.33924 5.34304 5.36237 5.36775 5.37714 5.37844 5.39141 5.39919 5.40072 5.40600 5.41034 5.43541 5.44182 5.46883 5.47207 5.47607 5.50388 5.50449 5.51433 5.52602 5.53763 5.54059 5.56273 5.59420 5.60927 5.61666 5.62038 5.62826 5.67555 5.68430 5.71403 5.73800 5.76434 5.77310 5.78884 5.81379 5.85365 5.85627 5.86548 5.87660 5.89861 5.91350 5.92490 5.95217 5.98248 6.01958 6.04582 6.05321 6.06446 6.09755 6.13177 6.16128 6.22354 6.27664 6.35289 6.40273 6.40853 6.46280 6.48727 6.52837 6.57623 6.58596 6.59504 6.63251 6.67769 6.70186 6.73061 6.80890 6.84701 6.86171 6.87605 6.89157 6.91783 6.93267 6.95461 7.12580 7.13531 7.16355 7.20526 7.24640 7.27046 7.31497 7.32017 7.47942 7.55743 7.64827 22.49901 22.52729 22.53964 22.55313 22.55758 22.58684 22.63718 22.65654 22.69291 22.77650 22.95381 22.98624 23.91846 32.41266 32.66909 32.70860 32.74743 44.06144 44.07175 44.16621 44.27054 44.28723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H N C C C H H C H H O H H O H H H H C O O 0.324702 -0.668833 -0.044270 0.005122 0.093304 -0.743328 0.084331 0.105717 0.381464 -0.640815 0.074440 -0.082831 0.084460 0.078968 0.138131 0.136525 0.119913 -0.138322 -0.193439 -0.184904 0.125898 0.121346 0.124919 0.126356 0.128136 0.140162 0.133414 0.135093 0.126319 0.043491 -0.136827 0.021785 0.042403 0.130911 0.065029 0.086864 0.128893 0.085746 0.071769 -0.637706 0.070996 0.043723 -0.616170 0.050585 0.062520 0.375185 0.371295 0.774097 -0.564569 -0.561996 -0.00000 -1.21885047e+01 -2.42415843e+00 -1.95885431e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -30.9801 -6.1616 -4.9789 31.9769 -93.8126 -172.1779 -115.4787 -10.3813 -9.8202 -10.6943 33.3438 -45.0215 11.6777 -10.3813 -9.8202 -10.6943 -580.4216 -110.5513 2.7146 -136.3289 4.6446 -83.7770 -21.3792 -33.6518 -46.7539 -52.8680 -4752.8456 -3107.4616 -1302.9673 -8.2571 -45.1173 -246.3154 -136.5482 -98.7302 -126.9546 -1702.2960 -1229.6837 -792.6069 -142.6569 -89.3581 -77.1805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1107.6394827 8.642E-9 1.902E-6 24.4995907,-33.5083873,9.0087966,-8.8401023,-7.2701724,-6.9396464 C01 [X(C13H28N4O5)] -12.2294847 -2.2623445 -1.8959967 0.000002530 -0.000003111 0.000002109 -0.000004232 0.000004105 0.000001457 0.000002005 -0.000003853 0.000001951 0.000001384 -0.000001747 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AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;48;2;6;15;31;10;40;43;49;50;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4291,2.5397,1.1559;1.1682,1.9988,-.0492;2.2384,2.3898,-.808;3.0814,3.1419,-.0232;2.3297,2.1137,-1.8493;2.5635,3.2404,1.2396;4.0183,3.6117,-.29;.7562,2.4139,1.9959;-.3399,1.2576,-.4148;-1.2107,.7684,-.5207;-1.9596,1.0015,.6439;-3.1333,.0698,.76;-1.3664,.8233,1.5511;-2.2956,2.0452,.7051;-4.1631,.1416,-.3566;-2.8213,-.9732,.7987;-3.6735,.3012,1.6769;-5.385,-.579,.1093;-3.6636,-.531,-1.5949;-4.5225,1.5533,-.6711;-5.1088,-1.5949,.3775;-6.1107,-.5894,-.6988;-5.7912,-.0601,.9724;-4.4603,-.5148,-2.3334;-3.402,-1.5567,-1.3496;-2.7923,.0007,-1.958;-3.6651,2.0515,-1.1125;-4.8244,2.0531,.245;-5.346,1.5432,-1.3793;1.126,-.2232,-.127;1.2418,-1.2401,-.1629;.3589,-1.8744,.8098;1.0048,-1.7273,-1.5212;.5932,-1.3356,2.1994;-.6875,-1.7082,.5282;.5331,-2.9527,.778;1.655,-.8497,-2.5514;1.3916,-2.7483,-1.5793;-.0708,-1.7736,-1.725;-.4856,-1.7771,3.0064;1.5508,-1.6904,2.5982;.6434,-.2383,2.1683;3.0592,-.8632,-2.3484;1.3952,-1.2207,-3.5495;1.2585,.1697,-2.469;-.2977,-1.5244,3.9163;3.4463,-.16,-2.8805;3.109,-1.5395,.3977;3.3096,-2.694,.1923;3.4836,-.4894,.8118; Gaussian 16 GINC-C0053 OSASU81 Checking optimization ES64L-G16RevC.02 144 C1[X(C13H28N4O5)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;48;2;6;15;31;10;40;43;49;50;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4291,2.5397,1.1559;1.1682,1.9988,-.0492;2.2384,2.3898,-.808;3.0814,3.1419,-.0232;2.3297,2.1137,-1.8493;2.5635,3.2404,1.2396;4.0183,3.6117,-.29;.7562,2.4139,1.9959;-.3399,1.2576,-.4148;-1.2107,.7684,-.5208;-1.9596,1.0015,.6439;-3.1333,.0698,.76;-1.3664,.8233,1.5511;-2.2956,2.0452,.7051;-4.1631,.1416,-.3566;-2.8213,-.9732,.7987;-3.6735,.3012,1.6769;-5.385,-.579,.1093;-3.6636,-.531,-1.5949;-4.5225,1.5533,-.6711;-5.1088,-1.5949,.3775;-6.1107,-.5894,-.6988;-5.7912,-.0601,.9724;-4.4604,-.5148,-2.3334;-3.402,-1.5567,-1.3496;-2.7923,.0007,-1.958;-3.6651,2.0515,-1.1125;-4.8244,2.0531,.245;-5.346,1.5432,-1.3793;1.126,-.2232,-.127;1.2418,-1.2401,-.1629;.3589,-1.8744,.8098;1.0048,-1.7273,-1.5212;.5932,-1.3356,2.1994;-.6875,-1.7082,.5282;.5331,-2.9527,.778;1.655,-.8497,-2.5514;1.3916,-2.7483,-1.5793;-.0708,-1.7736,-1.725;-.4856,-1.7771,3.0064;1.5508,-1.6904,2.5982;.6434,-.2383,2.1683;3.0592,-.8632,-2.3484;1.3952,-1.2207,-3.5495;1.2585,.1697,-2.469;-.2977,-1.5244,3.9163;3.4463,-.16,-2.8805;3.109,-1.5395,.3977;3.3096,-2.694,.1923;3.4836,-.4894,.8118; Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 14 12 12 12 1 1 12 1 1 16 1 1 16 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 2 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 40 43 48 48 2 6 8 3 9 30 4 5 6 7 10 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 48 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 1.3464 1.3359 1.0836 1.3689 1.7197 2.2238 1.3756 1.0811 1.3684 1.0815 1.0044 2.1035 1.4042 1.503 1.0985 1.0982 1.5206 1.0893 1.0891 1.493 1.4951 1.4903 1.0864 1.0861 1.0859 1.0865 1.0866 1.0833 1.0855 1.0864 1.0861 1.0241 1.4588 1.4623 1.9724 1.5087 1.0962 1.0928 1.5014 1.0934 1.0957 1.4178 1.0964 1.0988 1.4189 1.096 1.097 0.9629 0.9631 1.1897 1.1893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 2 2 6 1 1 1 3 3 2 2 4 3 3 6 1 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 9 30 30 30 32 32 33 31 31 31 34 34 35 31 31 31 37 37 38 32 32 32 40 40 41 33 33 33 43 43 44 34 37 31 31 49 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 37 37 37 37 37 37 40 43 48 48 48 6 8 8 3 9 30 9 30 4 5 5 6 7 7 4 30 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 48 33 48 48 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 49 50 50 115.5503 121.7893 122.6599 103.2929 122.2335 115.8747 133.6924 106.3094 108.602 121.8043 129.5933 109.5022 128.8778 121.62 103.0525 106.0037 107.1019 112.188 111.717 111.5431 104.9157 110.238 105.8634 116.2863 111.8772 108.6997 105.3828 105.7986 108.3955 107.5992 111.1391 111.2867 108.3456 109.0053 109.3817 108.6797 108.6244 108.8778 110.1543 110.2219 110.238 108.1335 108.5493 109.0017 110.1218 110.7729 110.1994 109.2778 108.9564 108.1582 110.5616 109.7569 110.0838 140.6304 109.8705 110.1865 104.349 112.1078 108.5096 111.523 111.3988 109.9115 108.2499 109.3093 110.76 107.113 111.8654 107.6472 110.2415 110.8585 108.7938 107.3357 107.1495 110.7995 109.7348 110.9048 111.2154 107.0688 108.9564 108.9297 109.5767 111.2067 110.8412 107.2931 107.9176 108.1657 104.9433 105.2557 149.7489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A90 A91 A92 A93 2 2 2 2 9 30 9 30 10 31 10 31 31 12 31 12 -1 -1 -2 -2 176.4541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.4279 173.9896 181.5297 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 6 6 6 8 8 8 2 8 1 1 9 9 30 30 1 3 1 1 1 3 3 3 2 2 5 5 3 7 2 30 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 9 9 9 30 30 30 33 33 33 48 48 48 30 30 30 32 32 32 48 48 48 30 30 32 32 33 33 31 31 31 35 35 35 36 36 36 31 31 31 38 38 38 39 39 39 32 41 42 33 44 45 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 37 37 37 2 2 2 2 2 2 6 6 3 3 3 3 3 3 10 10 31 31 31 31 31 31 4 4 4 4 6 6 10 10 30 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 48 48 48 48 48 48 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 43 43 43 3 9 30 3 9 30 4 4 4 5 4 5 4 5 11 11 32 33 48 32 33 48 6 7 6 7 1 1 30 11 31 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 48 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 49 50 49 50 49 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 46 47 47 47 0.0614 -171.0919 115.8657 179.8084 8.6551 -64.3873 -0.0638 -179.8083 -0.0317 -179.8159 169.6034 -10.1808 -122.4672 57.7486 5.803 -164.8036 55.0516 -177.5104 -59.9249 167.6409 -64.921 52.6644 -0.0045 179.9903 179.7575 -0.2477 0.0389 -179.9564 -57.1658 108.6628 8.8744 -166.2725 -48.778 69.488 -60.6274 60.5141 -179.8211 177.8935 -60.9651 58.6998 64.3342 -174.5243 -54.8595 -165.7723 75.7593 -46.4153 69.6914 -48.777 -170.9516 -45.0165 -163.4849 74.3405 -56.7988 -176.6498 63.2823 63.4519 -56.399 -176.467 -177.601 62.5481 -57.5199 175.9522 56.4982 -63.5514 57.9345 -61.5194 178.4309 -60.7745 179.7716 59.7219 67.6429 -53.2575 -172.9119 -173.8413 65.2583 -54.3962 -55.5429 -176.4433 63.9022 -61.219 62.7845 -177.3792 -55.7039 65.6066 -177.7148 -178.582 -57.2715 59.4071 57.8046 179.1152 -64.2062 43.119 165.1427 -78.0767 165.8182 -72.1581 44.6225 -72.2748 49.7489 166.5295 -171.1266 10.6695 71.7686 -106.4352 -52.1945 129.6016 167.3099 -71.581 46.4431 45.6491 166.7581 -75.2178 -72.1429 48.9662 166.9902 62.064 -176.46 -59.3629 -58.0995 63.3764 -179.5264 -175.9065 -54.4305 62.6666 173.7127 52.6702 -66.3629 -167.9107 72.0101 -47.2572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01842 0.00046 0.00115 0.00139 0.00145 0.00190 0.00233 0.00258 0.00345 0.00360 0.00366 0.00421 0.00450 0.00452 0.00467 0.00530 0.00672 0.00723 0.00803 0.01010 0.01063 0.01137 0.01642 0.01773 0.02033 0.02282 0.02588 0.02876 0.03043 0.03476 0.03647 0.03858 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quadratic step and forces= 50.33 degrees. 1 2 3 0.00088745 0.00000115 0.00000000 0.00000088 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.54433 2.52447 2.04768 2.58681 3.24978 4.20244 2.59954 2.04303 2.58592 2.04372 1.89809 3.97500 2.65349 2.84034 2.07582 2.07527 2.87356 2.05848 2.05803 2.82141 2.82532 2.81629 2.05300 2.05248 2.05213 2.05322 2.05334 2.04721 2.05123 2.05302 2.05253 1.93518 2.75679 2.76343 3.72722 2.85108 2.07159 2.06509 2.83727 2.06616 2.07057 2.67916 2.07183 2.07650 2.68133 2.07110 2.07299 1.81953 1.81996 2.24825 2.24744 2.01673 2.12562 2.14082 1.80280 2.13338 2.02240 2.33337 1.85545 1.89546 2.12589 2.26183 1.91117 2.24934 2.12267 1.79861 1.85011 1.86928 1.95805 1.94983 1.94680 1.83112 1.92402 1.84767 2.02958 1.95263 1.89717 1.83928 1.84653 1.89186 1.87796 1.93974 1.94232 1.89099 1.90250 1.90907 1.89682 1.89585 1.90028 1.92255 1.92373 1.92402 1.88729 1.89454 1.90244 1.92199 1.93335 1.92334 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-0.00063 -0.00062 -0.00066 -0.00061 -0.00061 -0.00064 -0.00020 -0.00019 -0.00019 -0.00015 -0.00014 -0.00014 -0.00016 -0.00015 -0.00015 -0.00033 -0.00033 -0.00033 -0.00032 -0.00033 -0.00032 -0.00031 -0.00031 -0.00031 0.00009 0.00009 0.00009 0.00005 0.00005 0.00004 0.00002 0.00002 0.00002 0.00152 0.00160 0.00156 0.00035 0.00033 0.00036 0.00030 0.00028 0.00031 0.00028 0.00026 0.00029 -0.00020 -0.00019 -0.00018 -0.00013 -0.00011 -0.00010 -0.00012 -0.00010 -0.00009 0.00014 0.00013 0.00014 0.00013 0.00009 0.00008 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00005 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00010 -0.00061 -0.00062 -0.00062 -0.00019 -0.00021 -0.00021 2.54432 2.52448 2.04769 2.58680 3.24952 4.20313 2.59954 2.04303 2.58592 2.04372 1.89812 3.97490 2.65348 2.84034 2.07582 2.07527 2.87356 2.05848 2.05804 2.82140 2.82532 2.81628 2.05300 2.05248 2.05213 2.05322 2.05334 2.04720 2.05123 2.05302 2.05253 1.93516 2.75678 2.76342 3.72730 2.85108 2.07159 2.06509 2.83727 2.06616 2.07057 2.67917 2.07182 2.07651 2.68133 2.07110 2.07300 1.81953 1.81996 2.24825 2.24742 2.01673 2.12561 2.14084 1.80281 2.13360 2.02264 2.33325 1.85486 1.89546 2.12588 2.26184 1.91118 2.24934 2.12267 1.79860 1.84978 1.86939 1.95805 1.94983 1.94681 1.83113 1.92402 1.84764 2.02960 1.95262 1.89718 1.83927 1.84650 1.89187 1.87794 1.93980 1.94230 1.89096 1.90250 1.90908 1.89681 1.89586 1.90028 1.92254 1.92374 1.92401 1.88726 1.89455 1.90246 1.92199 1.93335 1.92333 1.90728 1.90164 1.88772 1.92966 1.91560 1.92133 2.45471 1.91764 1.92311 1.82117 1.95670 1.89383 1.94645 1.94424 1.91833 1.88931 1.90780 1.93313 1.86950 1.95240 1.87882 1.92408 1.93486 1.89880 1.87336 1.87013 1.93382 1.91521 1.93564 1.94108 1.86870 1.90165 1.90119 1.91246 1.94092 1.93454 1.87262 1.88351 1.88784 1.83161 1.83702 2.61365 3.07962 3.27098 3.03733 3.16899 0.00110 -2.98668 2.02168 3.13824 0.15046 -1.12437 -0.00114 -3.13824 -0.00057 -3.13837 2.96086 -0.17693 -2.13748 1.00790 0.10247 -2.87604 0.96143 -3.09740 -1.04504 2.92624 -1.13259 0.91976 -0.00007 3.14143 3.13733 -0.00435 0.00069 -3.14082 -0.99494 1.89810 0.15298 -2.90179 -0.85112 1.21299 -1.05847 1.05585 -3.13877 3.10450 -1.06437 1.02420 1.12254 -3.04632 -0.95776 -2.89389 1.32163 -0.81075 1.21572 -0.85194 -2.98432 -0.78630 -2.85396 1.29684 -0.99153 -3.08331 1.10430 1.10729 -0.98449 -3.08007 -3.09988 1.09152 -1.00406 3.07062 0.98575 -1.10951 1.01082 -1.07404 3.11388 -1.06102 3.13730 1.04204 1.18068 -0.92943 -3.01780 -3.03405 1.13902 -0.94935 -0.96938 -3.07950 1.11532 -1.06695 1.09740 -3.09429 -0.97187 1.14538 -3.10135 -3.11655 -0.99929 1.03716 1.00916 3.12641 -1.12032 0.75236 2.88210 -1.36287 2.89394 -1.25951 0.77871 -1.26155 0.86818 2.90640 -2.98659 0.18635 1.25274 -1.85752 -0.91088 2.26205 2.92006 -1.24937 0.81053 0.79668 2.91044 -1.31285 -1.25921 0.85455 2.91445 1.08314 -3.07988 -1.03615 -1.01413 1.10603 -3.13343 -3.07025 -0.95008 1.09364 3.03125 0.91864 -1.15887 -2.93079 1.25661 -0.82500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.003587 0.000888 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.932790e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 4 4 9 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 40 43 48 48 2 6 8 3 9 30 4 5 6 7 10 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 48 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 1.3464 1.3359 1.0836 1.3689 1.7197 2.2238 1.3756 1.0811 1.3684 1.0815 1.0044 2.1035 1.4042 1.503 1.0985 1.0982 1.5206 1.0893 1.0891 1.493 1.4951 1.4903 1.0864 1.0861 1.0859 1.0865 1.0866 1.0833 1.0855 1.0864 1.0861 1.0241 1.4588 1.4623 1.9724 1.5087 1.0962 1.0928 1.5014 1.0934 1.0957 1.4178 1.0964 1.0988 1.4189 1.096 1.097 0.9629 0.9631 1.1897 1.1893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 2 2 6 1 1 1 3 3 2 2 4 3 3 6 1 10 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 9 30 30 30 32 32 33 31 31 31 34 34 35 31 31 31 37 37 38 32 32 32 40 40 41 33 33 33 43 43 44 34 37 31 31 49 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 9 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 37 37 37 37 37 37 40 43 48 48 48 6 8 8 3 9 30 9 30 4 5 5 6 7 7 4 30 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 48 33 48 48 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 49 50 50 115.5503 121.7893 122.6599 103.2929 122.2335 115.8747 133.6924 106.3094 108.602 121.8043 129.5933 109.5022 128.8778 121.62 103.0525 106.0037 107.1019 112.188 111.717 111.5431 104.9157 110.238 105.8634 116.2863 111.8772 108.6997 105.3828 105.7986 108.3955 107.5992 111.1391 111.2867 108.3456 109.0053 109.3817 108.6797 108.6244 108.8778 110.1543 110.2219 110.238 108.1335 108.5493 109.0017 110.1218 110.7729 110.1994 109.2778 108.9564 108.1582 110.5616 109.7569 110.0838 140.6304 109.8705 110.1865 104.349 112.1078 108.5096 111.523 111.3988 109.9115 108.2499 109.3093 110.76 107.113 111.8654 107.6472 110.2415 110.8585 108.7938 107.3357 107.1495 110.7995 109.7348 110.9048 111.2154 107.0688 108.9564 108.9297 109.5767 111.2067 110.8412 107.2931 107.9176 108.1657 104.9433 105.2557 149.7489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A90 A91 A92 2 2 2 9 30 9 10 31 10 31 12 31 -1 -1 -2 176.4541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 187.4279 173.9896 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 6 6 6 8 8 8 2 8 1 1 9 9 30 30 1 3 1 1 1 3 3 3 2 2 5 5 3 7 2 30 10 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 9 9 9 30 30 30 33 33 33 48 48 48 30 30 30 32 32 32 48 48 48 30 30 32 32 33 33 31 31 31 35 35 35 36 36 36 31 31 31 38 38 38 39 39 39 32 41 42 33 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 37 37 2 2 2 2 2 2 6 6 3 3 3 3 3 3 10 10 31 31 31 31 31 31 4 4 4 4 6 6 10 10 30 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 48 48 48 48 48 48 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 43 43 3 9 30 3 9 30 4 4 4 5 4 5 4 5 11 11 32 33 48 32 33 48 6 7 6 7 1 1 30 11 31 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 48 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 49 50 49 50 49 50 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 46 47 47 0.0614 -171.0919 115.8657 179.8084 8.6551 -64.3873 -0.0638 -179.8083 -0.0317 -179.8159 169.6034 -10.1808 -122.4672 57.7486 5.803 -164.8036 55.0516 -177.5104 -59.9249 167.6409 -64.921 52.6644 -0.0045 179.9903 179.7575 -0.2477 0.0389 -179.9564 -57.1658 108.6628 8.8744 -166.2725 -48.778 69.488 -60.6274 60.5141 -179.8211 177.8935 -60.9651 58.6998 64.3342 -174.5243 -54.8595 -165.7723 75.7593 -46.4153 69.6914 -48.777 -170.9516 -45.0165 -163.4849 74.3405 -56.7988 -176.6498 63.2823 63.4519 -56.399 -176.467 -177.601 62.5481 -57.5199 175.9522 56.4982 -63.5514 57.9345 -61.5194 178.4309 -60.7745 179.7716 59.7219 67.6429 -53.2575 -172.9119 -173.8413 65.2583 -54.3962 -55.5429 -176.4433 63.9022 -61.219 62.7845 -177.3792 -55.7039 65.6066 -177.7148 -178.582 -57.2715 59.4071 57.8046 179.1152 -64.2062 43.119 165.1427 -78.0767 165.8182 -72.1581 44.6225 -72.2748 49.7489 166.5295 -171.1266 10.6695 71.7686 -106.4352 -52.1945 129.6016 167.3099 -71.581 46.4431 45.6491 166.7581 -75.2178 -72.1429 48.9662 166.9902 62.064 -176.46 -59.3629 -58.0995 63.3764 -179.5264 -175.9065 -54.4305 62.6666 173.7127 52.6702 -66.3629 -167.9107 72.0101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 960 A 850 A 850 1346 960 87 87 2057.8388647680 50 50 50 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 1.346403 0.000000 2.129360 1.368878 0.000000 2.117277 2.228792 1.375617 0.000000 3.165996 2.145358 1.081125 2.226401 0.000000 1.335892 2.269126 2.240921 1.368410 3.296216 0.000000 3.153314 3.283609 2.220250 1.081491 2.743482 2.143354 0.000000 1.083588 2.126993 3.171563 3.164331 4.165436 2.126293 4.159425 0.000000 2.690754 1.719709 2.843159 3.925414 3.149132 3.885546 4.954852 2.889556 0.000000 3.594056 2.719464 3.821924 4.929799 4.013583 4.842870 5.956458 3.592985 1.004426 0.000000 3.756579 3.355362 4.653848 5.517090 5.084391 5.081890 6.589428 3.346399 1.951940 1.404168 0.000000 5.203197 4.783219 6.057696 6.976672 6.389838 6.537268 8.049398 4.706456 3.254909 2.413479 1.503041 0.000000 3.304104 3.219770 4.584019 5.257087 5.185413 4.624154 6.337126 2.689450 2.259892 2.078417 1.098476 2.077435 0.000000 3.784388 3.545341 4.792207 5.535864 5.284236 5.032379 6.581010 3.334024 2.387373 2.076096 1.098184 2.146417 1.752754 0.000000 6.269909 5.653941 6.799773 7.848319 6.947933 7.576074 8.887142 5.907372 3.983239 3.022712 2.568222 1.520621 3.453343 2.870276 0.000000 5.525804 5.046610 6.284211 7.242343 6.563032 6.851592 8.305806 5.069943 3.550597 2.714453 2.160059 1.089300 2.431143 3.065265 2.092282 0.000000 5.596351 5.413262 6.744377 7.522528 7.194229 6.908654 8.601818 4.918084 4.050053 3.333666 2.120095 1.089064 2.368781 2.425791 2.097639 1.766742 0.000000 7.566621 7.043767 8.232251 9.248895 8.402512 8.890592 10.302538 7.087367 5.394526 4.431386 3.810093 2.431936 4.493819 4.097006 1.493026 2.683842 2.482205 0.000000 6.552216 5.668812 6.631945 7.839318 6.555765 7.812366 8.824694 6.410936 3.954585 2.976385 3.203760 2.487443 4.124117 3.714572 1.495095 2.575658 3.375940 2.422727 0.000000 6.303412 5.741929 6.813775 7.795066 6.975271 7.530468 8.793600 5.976485 4.200901 3.406889 2.932947 2.485709 3.928379 2.663650 1.490314 3.381920 2.793174 2.428863 2.436231 0.000000 7.774650 7.245531 8.441765 9.469785 8.604818 9.109673 10.528875 7.286122 5.613128 4.646214 4.090155 2.611482 4.607669 4.612092 2.109119 2.407571 2.709884 1.086399 2.666607 3.369598 0.000000 8.371398 7.752663 8.865336 9.943539 8.937029 9.678092 10.973271 7.964634 6.065870 5.087797 4.643839 3.380427 5.437480 4.844269 2.108213 3.634495 3.518080 1.086125 2.606698 2.667269 1.781304 0.000000 7.676363 7.329188 8.581726 9.485141 8.867722 8.986967 10.549997 7.073714 5.777390 4.888511 3.989515 2.669574 4.549144 4.089384 2.111294 3.111964 2.260926 1.085941 3.367422 2.629417 1.781887 1.781837 0.000000 7.496082 6.573964 7.458966 8.694063 7.297126 8.729340 9.648357 7.384588 4.878625 3.936082 4.173377 3.416365 5.143186 4.524625 2.104039 3.564585 4.167388 2.612552 1.086515 2.654031 2.989279 2.324028 3.592487 0.000000 6.811597 5.934625 6.905176 8.116061 6.824475 8.080978 9.104683 6.651939 4.262735 3.300752 3.549486 2.677288 4.268756 4.291816 2.109398 2.300606 3.561600 2.648858 1.086579 3.374581 2.428488 2.948948 3.652390 1.781418 0.000000 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AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;34;37;48;2;6;15;31;10;40;43;49;50;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;35;36;38;39;41;42;44;45;46;47/rA:50nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0N0C0C0C0H0H0C0H0H0O0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3563,2.5326,1.1995;1.1055,2.0127,-.0169;2.1698,2.437,-.766;2.9995,3.1864,.0354;2.2667,2.1842,-1.8127;2.4788,3.25,1.2993;3.9288,3.6771,-.2203;.6847,2.3782,2.0358;-.3897,1.2545,-.3998;-1.2522,.7532,-.5171;-2.0061,.9496,.6512;-3.1643,-.0036,.7463;-1.4108,.7624,1.5552;-2.3594,1.9861,.7336;-4.194,.0744,-.3699;-2.8351,-1.0418,.7637;-3.7091,.1997,1.6671;-5.4043,-.6758,.0792;-3.6822,-.5639,-1.6213;-4.5764,1.4862,-.6555;-5.1116,-1.6923,.3266;-6.1289,-.6814,-.7298;-5.8199,-.1818,.9524;-4.4784,-.5455,-2.3603;-3.4039,-1.59,-1.397;-2.8195,-.0105,-1.9721;-3.7269,2.0076,-1.0853;-4.8875,1.9618,.2704;-5.3989,1.4772,-1.3648;1.1002,-.2077,-.1409;1.2328,-1.2215,-.1979;.3595,-1.8904,.7603;1.0052,-1.6841,-1.5663;.5835,-1.3768,2.1611;-.6892,-1.7357,.4809;.5516,-2.9648,.7063;1.6418,-.7747,-2.5772;1.409,-2.6972,-1.6451;-.0692,-1.7439,-1.7725;-.4886,-1.8529,2.9573;1.5465,-1.724,2.5537;.6156,-.2785,2.1529;3.0459,-.7692,-2.3726;1.3892,-1.129,-3.5831;1.2284,.2361,-2.4741;-.3058,-1.6161,3.8725;3.4218,-.0487,-2.8895;3.1041,-1.5016,.3589;3.324,-2.6482,.1297;3.4609,-.4544,.7952; 0.3260047 0.1638475 0.1478212 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= 941 940 940 941 941 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1107.63948270031 -1107.63948270 1 1.103110169659e+03 -6.705942194281e+03 2.437349828670e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15202 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= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 1.99D+02 4.26D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 5.35D+01 2.71D+00. 150 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 8.53D-01 6.74D-02. 150 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 1.26D-02 1.27D-02. 150 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 7.10D-05 6.10D-04. 150 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 2.15D-07 2.21D-05. 65 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 4.78D-10 1.22D-06. 4 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 8.78D-13 6.85D-08. 3 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 4.23D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 972 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.930 22.020 273.128 0.021 10.528 283.785 341.196 27.419 318.115 1.880 19.990 325.025 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT76727.400S 2025-06-20T20:07:44.000 -18.97042 -18.96896 -18.96812 -18.96463 -18.94795 -14.30513 -14.20058 -14.13356 -14.12367 -10.18485 -10.10003 -10.09777 -10.09280 -10.09280 -10.09230 -10.09159 -10.08835 -10.07532 -10.07496 -10.04898 -10.02737 -10.02481 -1.06303 -1.00663 -0.99811 -0.99536 -0.98976 -0.97508 -0.91776 -0.89816 -0.77373 -0.73832 -0.72989 -0.70808 -0.70463 -0.67445 -0.65568 -0.62859 -0.58164 -0.57157 -0.56670 -0.50818 -0.50483 -0.49989 -0.49581 -0.49021 -0.48750 -0.48207 -0.47447 -0.46711 -0.45807 -0.44268 -0.43545 -0.43057 -0.42611 -0.42089 -0.41617 -0.40745 -0.40278 -0.38847 -0.38340 -0.37929 -0.37527 -0.36458 -0.36364 -0.36315 -0.36185 -0.35808 -0.35660 -0.34986 -0.34736 -0.34381 -0.33361 -0.32751 -0.30983 -0.30488 -0.29999 -0.28291 -0.27306 -0.24683 -0.24334 -0.24237 -0.23455 -0.22842 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3.29087 3.29891 3.30225 3.31615 3.32153 3.32562 3.33571 3.33739 3.34375 3.35425 3.36615 3.36925 3.37404 3.38640 3.39411 3.40058 3.40505 3.41220 3.42007 3.42209 3.42823 3.43483 3.44733 3.44800 3.45908 3.47289 3.47741 3.48544 3.48872 3.49779 3.50653 3.50999 3.51491 3.51717 3.52748 3.52860 3.53680 3.54247 3.54571 3.55851 3.56218 3.57098 3.57978 3.58236 3.59295 3.59729 3.60050 3.60416 3.61418 3.62470 3.64178 3.65707 3.66211 3.67462 3.67976 3.68453 3.69589 3.69749 3.70434 3.71696 3.74020 3.74948 3.75356 3.76988 3.77133 3.78649 3.80953 3.81507 3.82688 3.84455 3.84540 3.84725 3.85646 3.87103 3.89826 3.90714 3.91942 3.92204 3.93256 3.94192 3.96054 3.97085 3.97903 3.98680 4.00220 4.00373 4.03743 4.05052 4.06957 4.07375 4.08934 4.09963 4.12394 4.13590 4.14650 4.16905 4.17991 4.19105 4.19566 4.21294 4.22152 4.23072 4.25153 4.25171 4.26178 4.26752 4.28121 4.30502 4.33108 4.34469 4.35136 4.36378 4.37187 4.37540 4.41106 4.41444 4.42288 4.43310 4.43739 4.46342 4.47830 4.49869 4.51223 4.53763 4.54792 4.59003 4.63504 4.63621 4.65441 4.66987 4.68423 4.71113 4.75442 4.78664 4.78889 4.85407 4.88289 4.88598 4.91391 4.91717 4.94914 4.95793 4.97233 4.98085 5.00112 5.02359 5.09790 5.21577 5.23096 5.24606 5.25906 5.27037 5.27836 5.28031 5.30388 5.30721 5.32207 5.32936 5.33686 5.33924 5.34304 5.36237 5.36775 5.37714 5.37844 5.39141 5.39919 5.40072 5.40600 5.41034 5.43541 5.44182 5.46884 5.47207 5.47607 5.50388 5.50449 5.51433 5.52602 5.53763 5.54059 5.56273 5.59420 5.60927 5.61666 5.62038 5.62826 5.67555 5.68430 5.71403 5.73800 5.76434 5.77310 5.78884 5.81379 5.85365 5.85627 5.86548 5.87660 5.89861 5.91350 5.92490 5.95217 5.98248 6.01958 6.04582 6.05321 6.06446 6.09755 6.13177 6.16128 6.22354 6.27664 6.35289 6.40273 6.40853 6.46280 6.48727 6.52837 6.57623 6.58596 6.59504 6.63251 6.67769 6.70186 6.73061 6.80890 6.84701 6.86171 6.87605 6.89157 6.91783 6.93267 6.95461 7.12580 7.13531 7.16355 7.20526 7.24640 7.27046 7.31497 7.32017 7.47942 7.55743 7.64827 22.49901 22.52729 22.53964 22.55313 22.55758 22.58684 22.63718 22.65654 22.69291 22.77650 22.95381 22.98624 23.91846 32.41266 32.66909 32.70860 32.74743 44.06144 44.07175 44.16621 44.27054 44.28723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H N C C C H H C H H O H H O H H H H C O O 0.324700 -0.668834 -0.044269 0.005124 0.093303 -0.743327 0.084331 0.105717 0.381464 -0.640815 0.074440 -0.082831 0.084460 0.078968 0.138131 0.136524 0.119913 -0.138322 -0.193439 -0.184905 0.125898 0.121346 0.124919 0.126356 0.128136 0.140162 0.133414 0.135093 0.126319 0.043490 -0.136826 0.021786 0.042403 0.130911 0.065029 0.086863 0.128893 0.085746 0.071769 -0.637707 0.070996 0.043723 -0.616171 0.050585 0.062520 0.375185 0.371295 0.774099 -0.564572 -0.561995 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 31 32 33 34 37 40 43 48 49 50 C N C C N O C C N C C C N C C C C O O C O O 0.430417 -0.668834 0.049034 0.089455 -0.743327 -0.259350 0.237868 0.173606 0.138131 0.233840 0.201215 0.209921 -0.093336 0.173678 0.199919 0.245629 0.241997 -0.262521 -0.244875 0.774099 -0.564572 -0.561995 -0.00000 -1.21884978e+01 -2.42414518e+00 -1.95885517e+00 3.05930482e+02 2.20201127e+01 2.73127729e+02 2.10297394e-02 1.05277572e+01 2.83784825e+02 -242.3311 -15.8356 -12.0668 0.0003 0.0005 0.0006 9.6871 25.5358 34.3506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -242.3268 24.3291 32.9718 37.3654 41.7482 42.4420 54.0305 55.1736 59.2134 66.7084 76.1789 84.2434 90.5718 102.3520 109.4129 122.9716 126.2708 134.2058 156.2057 166.2785 205.7937 212.6456 225.1510 236.0008 251.1500 272.8651 290.8117 294.1871 303.2006 331.5869 333.2472 360.1421 375.1168 419.8468 425.3891 452.8427 458.9746 464.6392 555.4580 572.3729 593.0584 669.6418 698.6327 712.3885 723.2293 762.9714 818.4113 823.6712 828.7995 871.3433 879.4913 892.7881 906.4265 914.2589 921.3649 949.9672 962.5626 964.9262 1007.8725 1026.9209 1041.0707 1056.8495 1074.1422 1076.1393 1082.3302 1094.7769 1100.0641 1111.7815 1114.2207 1125.5686 1132.7186 1151.4588 1160.0950 1174.8126 1188.3953 1223.0666 1234.6821 1248.4552 1252.4210 1253.6288 1260.4361 1273.0326 1284.1995 1285.1223 1299.7220 1303.3764 1317.7969 1329.7726 1332.7141 1347.6570 1355.6790 1391.9541 1406.1058 1410.7610 1428.1727 1436.5759 1456.2988 1461.2645 1462.1157 1466.0324 1468.8130 1470.4543 1477.1922 1478.4567 1485.9773 1486.3439 1487.6406 1489.9908 1490.5287 1501.0818 1503.3447 1510.4332 1518.9356 1526.4204 1554.9072 2104.8684 2948.2566 2990.2067 3005.6885 3011.0353 3024.2181 3032.1519 3032.5747 3044.3376 3058.2417 3082.8088 3086.6627 3088.6430 3092.5148 3093.6019 3095.5382 3159.3095 3182.2715 3198.4476 3198.8919 3201.0600 3201.9354 3204.7157 3206.6937 3223.1608 3225.5576 3359.6586 3804.0621 3810.0613 7.8402 4.0941 4.5891 4.8475 4.0765 4.3085 5.5741 6.3284 4.4794 4.1509 4.2523 7.3963 4.9563 4.9870 5.6116 4.8905 5.7969 6.8655 3.4290 1.9371 3.1516 1.4358 1.9797 1.6898 1.9650 1.0829 1.2396 1.4356 2.5243 1.3892 2.2622 3.7517 2.2585 2.5104 4.4345 2.4349 2.0791 2.9693 2.9068 2.2527 6.1459 3.7690 3.4357 8.2793 3.1374 1.2235 1.4006 1.1678 1.3511 2.2629 1.6008 1.9388 1.3878 2.5574 6.3241 4.9874 2.4701 2.4890 2.2007 1.2189 2.5703 2.3494 2.3804 1.2005 1.4667 3.5486 1.5228 1.5143 2.7514 1.9951 3.5027 1.8207 1.6442 1.5088 7.5922 1.1756 1.4428 1.7292 1.1850 1.6501 1.1929 4.4254 1.9131 2.4688 1.3009 1.8934 1.0960 2.8637 1.1309 1.3577 1.3050 1.1828 1.3886 1.3077 1.1382 1.1470 1.0619 1.4566 1.0997 1.0400 1.0400 1.1074 1.1298 1.4563 1.6007 1.7607 1.0920 2.5416 1.1051 1.0758 1.1157 1.0874 1.1763 1.0913 1.2620 12.7817 1.0711 1.0606 1.0633 1.0579 1.0653 1.0644 1.1015 1.0999 1.1049 1.0318 1.0317 1.0493 1.0489 1.0954 1.1005 1.1072 1.0920 1.0865 1.1084 1.1085 1.1083 1.1082 1.1081 1.1042 1.1071 1.0773 1.0666 1.0667 0.2713 0.0014 0.0029 0.0040 0.0042 0.0046 0.0096 0.0114 0.0093 0.0109 0.0145 0.0309 0.0240 0.0308 0.0396 0.0436 0.0545 0.0729 0.0493 0.0316 0.0786 0.0383 0.0591 0.0555 0.0730 0.0475 0.0618 0.0732 0.1367 0.0900 0.1480 0.2867 0.1872 0.2607 0.4728 0.2942 0.2581 0.3777 0.5284 0.4348 1.2736 0.9958 0.9880 2.4756 0.9669 0.4196 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