Gaussian 16 GINC-C0143 OSASU81 Checking optimization ES64L-G16RevC.02 13-Apr-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 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) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2479,-2.4402,.0305;3.1695,-2.139,.75;3.1656,-2.0634,1.8287;2.0622,-1.927,.0179;2.4575,-2.098,-1.2782;1.771,-1.9798,-2.1031;3.7935,-2.4141,-1.2614;4.4472,-2.6239,-2.0958;.7152,.5798,-.4186;-.2463,-.9422,.8403;-1.2665,-1.4182,.0273;-2.5308,-.7067,.4669;-1.3986,-2.5083,.1209;-1.0756,-1.225,-1.0422;-3.7937,-1.0385,-.2996;-2.7445,-.9412,1.5098;-2.4091,.3734,.3783;-4.922,-.3039,.3441;-3.6884,-.5952,-1.7206;-4.08,-2.5013,-.2519;-5.0186,-.6449,1.3708;-5.8335,-.5111,-.2093;-4.7009,.7597,.3208;-2.8868,-1.1368,-2.212;-4.6322,-.8083,-2.2148;-3.4911,.4733,-1.7367;-4.0923,-2.8209,.7863;-3.3126,-3.0358,-.8017;-5.0496,-2.6749,-.71;-.489,1.8594,-1.4001;-1.0581,2.6456,-.2357;-1.1939,1.0578,-1.6398;-.4394,2.5031,-2.2837;-.934,2.068,.6911;-2.4362,2.8805,-.5045;-2.7768,3.4717,.1752;-.5285,3.5948,-.0995;.8131,1.2594,-1.1727;1.8557,2.2115,-.8249;3.1954,1.5198,-.7904;1.8693,3.0045,-1.5791;1.6971,2.7107,.1437;4.1653,2.4573,-.3417;3.149,.6548,-.1164;3.4472,1.1388,-1.7874;5.015,2.0063,-.3048;.8503,-1.4594,.4531;.5755,.8141,2.7425;1.6526,.7045,2.3285;-.4826,.952,3.1968; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.964119/Gau-2072853.inp" -scrdir="/tmp/slurmtmp.964119/" 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=2,38=6,53=4/2 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=2,38=5,53=4/2 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 14 12 1 14 12 1 12 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 12 1 1 1 16 1 1 14 12 12 1 1 16 1 1 1 1 12 16 16 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 2 0 1 2 0 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 2 0 0 1 1 0 1 1 1 1 0 0 0 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 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 2018.9277531030 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 31 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03398 -0.00008 0.00071 0.00128 0.00159 0.00181 0.00220 0.00229 0.00265 0.00294 0.00307 0.00350 0.00387 0.00446 0.00493 0.00602 0.00690 0.00816 0.00880 0.00915 0.01106 0.01202 0.01643 0.01958 0.02440 0.02702 0.02933 0.03683 0.03723 0.03912 0.04113 0.04263 0.04270 0.04459 0.04539 0.04562 0.04584 0.04608 0.04627 0.04657 0.04690 0.04737 0.04788 0.04807 0.05071 0.05138 0.05360 0.05418 0.05620 0.06041 0.06240 0.06301 0.06390 0.06563 0.07235 0.07464 0.07678 0.07914 0.08113 0.08418 0.09428 0.09791 0.09935 0.10337 0.10561 0.11527 0.11745 0.11819 0.12266 0.12383 0.12505 0.12639 0.13427 0.13672 0.13804 0.14084 0.14355 0.14627 0.15359 0.15801 0.16414 0.16524 0.16920 0.17137 0.17213 0.17697 0.18413 0.19168 0.19386 0.19457 0.20257 0.22082 0.23069 0.23922 0.24198 0.24959 0.25737 0.27252 0.27901 0.28958 0.29402 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A86 A87 A88 A89 A90 A91 A92 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 2.50872 2.58981 2.04233 2.54227 2.58127 2.25068 2.03883 2.59093 2.04115 3.98802 1.93108 4.24297 2.60738 2.48645 5.13857 2.86891 2.08779 2.09098 2.86641 2.06021 2.06066 2.81975 2.81851 2.81726 2.05234 2.05319 2.05327 2.05031 2.05331 2.05351 2.05282 2.05011 2.05308 2.86523 2.06732 2.06840 2.74330 2.07670 2.69043 2.07025 1.82004 2.74720 2.85033 2.06864 2.08128 2.68661 2.07353 2.07247 1.81926 2.19053 2.19177 1.81396 2.17123 1.98413 2.12783 1.84055 2.22464 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0.00182 0.01060 0.00908 0.00929 0.01128 0.00976 0.00997 0.00982 0.00830 0.00851 -0.00776 -0.00769 -0.00808 -0.00418 -0.00411 -0.00450 -0.00481 -0.00475 -0.00513 -0.01679 -0.02270 -0.02039 -0.01473 -0.02065 -0.01833 -0.01556 -0.02148 -0.01916 0.00629 0.00601 0.00527 0.00500 0.00510 0.00483 0.00857 0.00335 0.00436 0.06755 0.06601 0.06528 0.06528 0.06374 0.06301 0.04110 0.04273 0.04365 0.04199 0.04363 0.04454 0.04249 0.04413 0.04505 0.05122 0.04956 0.04968 -0.00002 0.00028 0.00069 -0.00020 -0.00119 0.00234 -0.00000 0.00054 -0.00001 -0.08285 0.00264 0.05447 0.00057 -0.00742 0.06421 -0.00067 -0.00023 -0.00020 0.00079 -0.00007 -0.00037 0.00064 0.00021 -0.00022 0.00010 -0.00028 -0.00011 0.00032 0.00017 -0.00100 0.00009 -0.00002 -0.00025 -0.00012 0.00000 0.00023 0.00131 0.00091 -0.00030 0.00039 -0.00024 0.00198 0.00063 -0.00014 0.00061 0.00116 -0.00176 -0.00032 0.00007 -0.00012 -0.00039 -0.00009 0.00222 -0.00065 -0.00166 0.00130 -0.02559 0.02423 -0.00073 -0.00082 0.00155 0.00027 -0.00042 0.00015 -0.01008 -0.19904 -0.01962 -0.07913 0.00271 -0.03730 0.02218 -0.00291 -0.00058 -0.00123 -0.00177 0.00552 0.00121 0.00438 -0.00425 -0.00044 -0.00307 0.00196 0.00147 -0.00231 0.00362 -0.00004 0.00223 -0.00118 -0.00234 -0.00180 0.00158 0.00118 -0.00056 0.00032 -0.00070 -0.00151 -0.00091 0.00173 -0.00008 0.00096 -0.00021 0.00099 0.00058 0.00018 -0.00083 -0.00083 -0.00005 0.00214 -0.00068 -0.00039 0.00105 -0.00199 0.00001 0.00167 0.00235 -0.00411 0.00291 -0.00174 -0.00109 0.00048 -0.00148 0.00296 -0.00375 0.00426 -0.00156 -0.00107 -0.00256 -0.00012 0.00079 -0.00055 0.00111 -0.00009 0.00108 -0.00176 0.00025 -0.00102 0.06850 0.00264 -0.00739 0.02109 -0.00475 0.03233 -0.00213 0.01043 -0.00091 0.00122 0.00189 0.00025 -0.00133 -0.01074 -0.01231 0.00082 0.00053 -0.00190 -0.00219 -0.02667 0.04153 -0.02718 0.04101 -0.04793 -0.04734 -0.00111 -0.00184 -0.00146 -0.00219 -0.67189 -0.62929 0.62243 0.61871 0.05248 0.04877 -0.03261 0.09825 0.10271 0.10242 0.04446 0.04892 0.04863 -0.07360 -0.06915 -0.06944 -0.18118 -0.17905 -0.03783 -0.03570 -0.15321 -0.15109 0.01776 0.01342 0.01230 0.01424 0.00990 0.00878 0.01777 0.01343 0.01231 -0.00099 0.00239 0.00188 0.00405 0.00743 0.00692 0.00286 0.00624 0.00574 0.00386 0.00467 0.00389 -0.00042 0.00039 -0.00038 0.00179 0.00260 0.00182 0.01060 0.00907 0.00928 0.01129 0.00976 0.00997 0.00982 0.00830 0.00851 -0.00776 -0.00769 -0.00808 -0.00417 -0.00411 -0.00450 -0.00481 -0.00475 -0.00514 -0.01678 -0.02271 -0.02039 -0.01473 -0.02065 -0.01833 -0.01556 -0.02148 -0.01916 0.00629 0.00601 0.00527 0.00500 0.00510 0.00483 0.00858 0.00335 0.00436 0.06755 0.06601 0.06528 0.06528 0.06374 0.06301 0.04109 0.04273 0.04365 0.04199 0.04363 0.04455 0.04249 0.04413 0.04505 0.05122 0.04955 0.04968 2.50870 2.59009 2.04302 2.54206 2.58007 2.25302 2.03883 2.59147 2.04114 3.90517 1.93372 4.29744 2.60795 2.47903 5.20278 2.86824 2.08756 2.09078 2.86720 2.06014 2.06029 2.82038 2.81872 2.81705 2.05244 2.05291 2.05316 2.05063 2.05348 2.05251 2.05291 2.05009 2.05283 2.86510 2.06733 2.06863 2.74461 2.07761 2.69013 2.07064 1.81979 2.74918 2.85096 2.06850 2.08190 2.68777 2.07176 2.07215 1.81933 2.19041 2.19138 1.81387 2.17345 1.98347 2.12617 1.84185 2.19906 2.23601 2.12530 1.86658 2.29128 1.91899 2.12195 2.24224 2.81185 2.42456 1.77559 1.31684 1.91826 2.51576 1.83273 1.87191 1.96170 1.96488 1.90677 1.91632 1.84210 2.04221 1.91338 1.92516 1.84288 1.84247 1.89087 1.87973 1.94003 1.93628 1.89595 1.90055 1.91025 1.89617 1.89959 1.89612 1.92376 1.92403 1.92356 1.91076 1.88989 1.89699 1.91626 1.92799 1.92140 1.89894 1.90927 1.89179 1.92427 1.92245 1.91667 1.88449 1.90762 2.01550 1.85931 1.88226 1.90817 1.91278 1.88275 1.93771 1.93714 1.86869 1.92533 1.88662 1.87747 1.91234 1.98775 1.92548 1.89492 1.98541 1.91123 1.89102 1.85370 1.88630 1.91736 1.92065 1.93395 1.93670 1.86919 1.88024 1.98947 1.53982 1.64965 3.11194 3.18946 3.20328 3.13263 -3.12494 0.00213 0.00126 -3.13725 -0.00462 -3.03381 3.12288 0.09370 -3.12977 0.00508 -0.10377 3.03107 -2.62016 0.67301 0.70398 -2.28603 1.92659 -1.07720 -0.00405 3.13419 3.12991 -0.01504 -0.45324 -2.95349 1.30994 -2.80396 2.34656 -1.76733 0.57245 -1.59027 2.59694 0.51946 -3.07191 1.11530 -0.96218 -0.17071 -2.26669 1.93902 -1.22075 1.92980 -2.79111 0.35945 0.11660 -3.01603 3.13113 -1.05529 1.02544 -1.02142 1.07534 -3.12711 0.99098 3.08774 -1.11471 3.08077 -1.12745 1.00239 0.94705 3.02200 -1.13134 -1.05368 1.02128 -3.13207 -1.06857 3.11957 1.02478 3.11169 1.01664 -1.07815 1.03249 -1.06256 3.12584 1.10803 -3.08637 -0.99931 -3.10996 -1.02117 1.06588 -1.03686 1.05193 3.13898 0.92367 -1.17943 3.01421 -1.14215 3.03794 0.94839 3.07079 0.96769 -1.12186 1.30215 -0.80883 -2.92030 -2.96516 1.20704 -0.90442 -0.80555 -2.91654 1.25519 1.12175 -1.00119 -0.98716 -3.11010 -3.00211 1.15813 -3.00871 1.17878 -0.88953 1.24340 -2.94534 -0.88570 -2.93628 -0.84185 1.21779 -3.00425 -0.89225 1.16160 1.19436 -2.97683 -0.92298 -0.82034 1.29165 -2.93768 -3.10317 1.07837 -0.99581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.491647 0.095975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.077520e-05 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 2 2 4 4 5 5 7 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 30 31 31 31 35 38 39 39 39 40 40 40 43 48 48 2 7 3 4 5 47 6 7 8 10 38 47 11 47 48 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 38 34 35 37 36 39 40 41 42 43 44 45 46 49 50 1.3276 1.3705 1.0808 1.3453 1.3659 1.191 1.0789 1.3711 1.0801 2.1104 1.0219 2.2453 1.3798 1.3158 2.7192 1.5182 1.1048 1.1065 1.5168 1.0902 1.0905 1.4921 1.4915 1.4908 1.0861 1.0865 1.0865 1.085 1.0866 1.0867 1.0863 1.0849 1.0864 1.5162 1.094 1.0945 1.4517 1.0989 1.4237 1.0955 0.9631 1.4538 1.5083 1.0947 1.1014 1.4217 1.0973 1.0967 0.9627 1.1592 1.1598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 5 4 4 6 1 1 5 10 38 9 9 11 11 47 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 31 31 31 32 32 33 30 30 30 34 34 35 31 9 9 30 38 38 38 40 40 41 39 39 39 43 43 44 40 4 10 10 1 2 2 2 4 4 4 5 5 5 7 7 7 9 9 10 10 10 10 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 30 30 30 30 30 31 31 31 31 31 31 35 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 43 47 48 48 7 3 4 4 5 47 47 6 7 7 5 8 8 38 47 11 48 47 48 48 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 32 33 38 33 38 38 34 35 37 35 37 37 36 30 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 9 49 50 103.9322 124.4022 113.682 121.9155 105.456 127.4626 126.7256 121.8128 106.9942 131.1917 109.9348 121.6028 128.4623 161.6845 150.3212 102.8578 79.9833 109.7532 146.2797 103.7367 107.4193 112.4303 112.6497 109.3508 109.4803 105.4752 116.7587 109.8723 110.3288 105.7649 105.4535 108.2543 107.8328 110.9479 110.9427 108.5025 108.9611 109.5836 108.7459 108.748 108.5717 110.2552 110.22 110.252 109.5648 108.335 108.5909 109.798 110.4111 110.1005 108.7447 109.3601 108.3815 110.3003 110.1961 109.8195 107.8503 109.3375 115.5024 106.4704 107.9598 109.3293 109.4988 107.7388 111.2584 110.8232 107.1676 110.3758 108.0675 107.6556 109.3996 114.1043 110.0782 108.6602 113.8172 109.6519 108.3546 106.1637 108.1089 109.7927 110.0499 110.7452 111.0659 107.0825 107.788 110.0632 88.0738 94.9411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 A90 A91 4 49 4 47 48 47 10 50 10 38 10 38 -1 -1 -2 177.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.0149 181.6821 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 7 7 2 2 1 1 3 3 2 2 47 47 2 2 5 5 2 5 4 4 6 6 38 38 10 10 47 47 38 9 9 9 47 47 47 48 48 48 9 9 11 11 47 47 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 32 32 32 33 33 33 38 38 38 31 31 32 32 33 33 30 34 37 9 9 9 30 30 30 38 38 38 41 41 41 42 42 42 39 44 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 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 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 2 2 7 7 4 4 4 4 5 5 5 5 10 10 10 10 47 47 7 7 7 7 10 10 38 38 38 38 47 11 11 11 11 11 11 11 11 11 48 48 48 48 48 48 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 31 31 31 31 31 31 38 38 38 38 38 38 35 35 35 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 43 43 3 4 5 8 5 47 5 47 6 7 6 7 11 48 11 48 9 9 1 8 1 8 11 48 30 39 30 39 4 12 13 14 12 13 14 12 13 14 49 50 49 50 49 50 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 34 35 37 34 35 37 34 35 37 9 39 9 39 9 39 36 36 36 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 -179.6433 0.1738 0.0027 -179.8593 -0.2791 -173.7482 179.5431 6.074 -179.3696 0.2605 -5.837 173.7932 -148.5964 36.1812 41.8927 -133.3297 113.1319 -59.007 -0.1683 179.6816 179.4141 -0.736 12.5275 -133.1665 39.3915 -196.1042 131.4409 -104.0548 34.6674 -96.7453 142.9091 23.8946 -178.5551 61.0993 -57.9151 -5.564 -125.9096 115.076 -59.5631 120.8287 -157.7513 22.6404 15.459 -164.1493 178.3829 -61.2329 58.0486 -59.339 61.0452 -179.6733 55.7607 176.1449 -64.5735 176.5724 -64.7352 57.3245 54.03 172.7225 -65.2178 -60.5353 58.1571 -179.7832 -61.4454 178.4706 58.4927 178.3103 58.2263 -61.7516 59.0549 -61.0292 178.9929 62.8782 -177.3558 -57.7883 -178.8343 -59.0683 60.4992 -59.9705 59.7955 179.363 53.3669 -67.1352 173.1645 -65.2013 174.2965 54.5963 176.2187 55.7165 -63.9837 75.5694 -45.0418 -166.1528 -169.0469 70.3419 -50.7691 -45.2633 -165.8745 73.0145 63.9112 -57.7083 -56.8621 -178.4817 -172.3009 66.0796 -172.8776 67.347 -51.2165 67.3712 -172.5381 -54.4876 -171.9769 -51.8861 66.1643 -174.4851 -53.5706 64.0538 66.0259 -173.0596 -55.4352 -49.4369 71.4776 -170.898 -180.733 58.9469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.330967 0.000000 2.132397 1.081369 0.000000 2.245181 1.344251 2.124906 0.000000 2.243968 2.149928 3.186766 1.365728 0.000000 3.301350 3.181353 4.172613 2.141478 1.079627 0.000000 1.369713 2.123859 3.172703 2.207047 1.372999 2.233231 0.000000 2.143514 3.156981 4.166397 3.262149 2.214543 2.752607 1.080590 0.000000 4.669261 3.844552 4.247464 2.879054 3.308278 3.240952 4.376011 5.196600 0.000000 4.806038 3.620510 3.724913 2.641140 3.624148 3.716181 4.785784 5.786057 2.196761 0.000000 5.608268 4.551845 4.827449 3.367332 4.004247 3.752354 5.315579 6.213477 2.849200 1.388660 0.000000 7.010411 5.884233 6.011924 4.773480 5.464752 5.170214 6.774826 7.676944 3.602192 2.326716 1.515908 0.000000 5.647662 4.625992 4.893527 3.510821 4.122539 3.907947 5.373769 6.253069 3.781010 2.073261 1.102094 2.155763 0.000000 5.564839 4.697687 5.189689 3.385639 3.646996 3.130281 5.016991 5.793862 2.617919 2.076472 1.103423 2.159518 1.761811 0.000000 8.169476 7.127258 7.349210 5.931375 6.415343 5.924881 7.770569 8.582054 4.791978 3.727248 2.576382 1.514109 2.841369 2.823797 0.000000 7.302708 6.081728 6.024151 5.128578 6.014290 5.875511 7.252194 8.219062 4.242884 2.586371 2.147087 1.090040 2.489248 3.062403 2.093778 0.000000 7.235577 6.129520 6.254519 5.041292 5.703974 5.400777 6.995074 7.881276 3.230986 2.573320 2.153774 1.090551 3.064597 2.520098 2.090411 1.766626 0.000000 9.420722 8.306914 8.408885 7.177777 7.765794 7.320814 9.109917 9.955818 5.756840 4.745109 3.834752 2.428071 4.162198 4.191062 1.492395 2.550788 2.602781 0.000000 8.334006 7.451027 7.856864 6.153505 6.342407 5.645279 7.713505 8.393159 4.740038 4.304274 3.098115 2.477452 3.506318 2.771921 1.492223 3.383149 2.641941 2.422676 0.000000 8.332871 7.327303 7.551050 6.174839 6.629784 6.158973 7.938363 8.725121 5.702149 4.280258 3.027657 2.477295 2.707131 3.358468 1.491267 2.705625 3.384119 2.427489 2.437908 0.000000 9.533509 8.346396 8.318811 7.322023 8.063508 7.742656 9.365422 10.273044 6.130125 4.810879 4.059752 2.647654 4.258989 4.658965 2.108456 2.297501 2.971732 1.086143 3.365731 2.638210 0.000000 10.267089 9.199096 9.356607 8.024840 8.508835 7.973185 9.869459 10.663726 6.642248 5.701236 4.662239 3.376909 4.875019 4.882653 2.108828 3.561164 3.585216 1.086267 2.625269 2.652769 1.782888 0.000000 9.508129 8.398152 8.492624 7.283506 7.871785 7.434087 9.204915 10.048705 5.469315 4.796814 4.077336 2.623189 4.650251 4.351926 2.107467 2.852013 2.324790 1.086537 2.651020 3.368546 1.782160 1.782907 0.000000 7.591565 6.815901 7.336036 5.485392 5.509744 4.734772 6.867419 7.484175 4.374681 4.040663 2.778348 2.736506 3.088397 2.157916 2.118797 3.729624 3.036185 3.371856 1.085101 2.669722 4.197949 3.617302 3.647275 0.000000 9.303796 8.451446 8.873032 7.145021 7.266623 6.510460 8.630144 9.259910 5.809333 5.346777 4.089905 3.408558 4.336086 3.767998 2.103405 4.177758 3.614236 2.624228 1.086475 2.650325 3.610081 2.356571 2.982092 1.776015 0.000000 8.455999 7.574365 7.966074 6.299147 6.496713 5.817397 7.850370 8.528700 4.409333 4.378731 3.411518 2.677798 4.088897 3.033330 2.107639 3.619061 2.377759 2.642147 1.086633 3.376250 3.638629 2.964512 2.403914 1.784218 1.781323 0.000000 8.383062 7.293854 7.371414 6.266407 6.905417 6.590523 8.157474 9.014940 6.010771 4.280732 3.244886 2.647704 2.792231 3.871790 2.108420 2.423480 3.633633 2.686921 3.376595 1.086346 2.436149 3.059096 3.661656 3.644086 3.653615 4.192678 0.000000 7.629419 6.725263 7.059122 5.548814 5.865157 5.352731 7.147980 7.877720 5.426116 4.059778 2.736881 2.765032 2.189205 2.888027 2.114915 3.170645 3.719048 3.371466 2.634816 1.084892 3.653343 3.616621 4.194436 2.403429 2.949595 3.635895 1.782133 0.000000 9.329883 8.364918 8.620200 7.187952 7.550614 6.996055 8.864072 9.597514 6.626554 5.336428 4.054006 3.406369 3.748014 4.243212 2.103245 3.639532 4.177130 2.597910 2.683151 1.086369 2.907151 2.355218 3.602842 3.049503 2.433728 3.659770 1.782270 1.776489 0.000000 6.555308 5.830500 6.258585 4.780849 4.935331 4.510160 6.051625 6.704530 2.012730 3.595460 3.658515 3.773549 4.713607 3.160057 4.530954 4.625838 3.009619 5.231968 4.045228 5.764424 5.870801 5.966614 4.680897 3.922473 4.994627 3.323744 6.298398 5.682764 6.468004 0.000000 7.354582 6.460326 6.653983 5.541592 5.995597 5.734568 7.084514 7.844495 2.728660 3.832594 4.077646 3.728357 5.177479 3.953799 4.589129 4.330837 2.713911 4.895478 4.430164 5.968430 5.393862 5.724523 4.139634 4.642921 5.349858 3.590519 6.335157 6.138551 6.668214 1.515856 0.000000 6.681252 5.913486 6.385696 4.717951 4.839637 4.269958 6.088622 6.751682 2.316143 3.323944 2.985800 3.055971 3.982361 2.362709 3.598506 4.039817 2.453100 4.437197 2.993597 4.787740 5.156621 5.102285 4.028857 2.830154 3.954116 2.372421 5.415836 4.684970 5.446474 1.093990 2.123894 0.000000 7.194590 6.616316 7.124616 5.583977 5.529213 5.001464 6.568167 7.085189 2.917326 4.654739 4.626169 4.716250 5.640629 3.980582 5.266013 5.618514 3.937246 5.905821 4.524707 6.513507 6.650899 6.518059 5.289970 4.386801 5.343227 3.705782 7.149434 6.413366 7.109336 1.094308 2.144186 1.752955 0.000000 6.900240 5.877171 5.930404 5.038958 5.721517 5.613335 6.800819 7.664137 2.483189 3.091360 3.564415 3.209225 4.635108 3.724044 4.336981 3.606092 2.268394 4.653005 4.527182 5.627110 4.950313 5.609580 4.004762 4.744696 5.513084 3.869881 5.821165 5.825399 6.433996 2.148165 1.099012 2.553580 3.046843 0.000000 8.559963 7.628360 7.827210 6.604566 7.023618 6.624075 8.210612 8.956096 3.902797 4.606159 4.486643 3.717645 5.523337 4.358382 4.152517 4.331051 2.658133 4.127943 3.889403 5.632867 4.755414 4.809587 3.210626 4.388329 4.621182 2.902771 6.075810 5.988275 6.142879 2.374039 1.423566 2.480769 2.700979 2.084660 0.000000 9.182524 8.195640 8.287539 7.251706 7.780203 7.456055 8.937324 9.721170 4.572769 5.131094 5.120020 4.195848 6.137070 5.141563 4.647757 4.610441 3.126682 4.345762 4.578753 6.128386 4.837492 5.035308 3.328446 5.191306 5.241550 3.627195 6.457676 6.602258 6.612896 3.211745 1.950747 3.409816 3.528243 2.373230 0.963146 0.000000 7.697545 6.875502 7.027029 6.100473 6.535476 6.354361 7.492409 8.210665 3.277004 4.641855 5.068617 4.778397 6.168788 4.941515 5.671746 5.298700 3.760666 5.890635 5.492617 7.056758 6.348047 6.709215 5.061972 5.693168 6.379833 4.604500 7.392374 7.225596 7.753849 2.169011 1.095422 3.041589 2.443432 1.766490 2.076867 2.268394 0.000000 5.189645 4.560469 5.057980 3.623648 3.739898 3.503666 4.731283 5.398044 1.019858 3.165679 3.596438 4.211391 4.556449 3.123618 5.221617 4.969453 3.684242 6.134874 4.899385 6.239631 6.641140 6.945536 5.734535 4.529000 5.917213 4.411690 6.674620 5.967268 7.075646 1.451696 2.510165 2.070522 2.085641 2.679555 3.692203 4.427080 2.899234 0.000000 5.300273 4.809662 5.199230 4.228516 4.374836 4.382714 5.034085 5.631400 2.031830 4.139700 4.863047 5.424603 5.810545 4.522172 6.538661 6.045895 4.797439 7.323365 6.278347 7.600723 7.761203 8.180197 6.812470 5.968854 7.290037 5.695781 7.956188 7.365228 8.460139 2.439844 3.004296 3.360854 2.735076 3.178270 4.355505 4.903954 2.850261 1.454117 0.000000 4.178909 3.969879 4.438439 3.717249 3.724320 3.999890 4.006890 4.521227 2.678278 4.534966 5.404519 6.271163 6.177503 5.083243 7.458743 6.828652 5.838761 8.396771 7.261249 8.330061 8.765077 9.272715 8.010262 6.787642 8.289792 6.833789 8.627814 7.944037 9.251066 3.749976 4.434789 4.494547 4.050731 4.421276 5.800681 6.356891 4.318608 2.426754 1.508130 0.000000 6.155792 5.794021 6.243183 5.187261 5.145070 5.012749 5.758909 6.212236 2.925422 5.089788 5.654585 6.109058 6.630328 5.181717 7.074782 6.811607 5.390695 7.795300 6.623185 8.213960 8.334480 8.577254 7.198394 6.338140 7.563837 5.930146 8.664442 7.996391 8.993489 2.627772 3.240880 3.629974 2.465331 3.726872 4.439296 4.988254 2.878728 2.079933 1.094508 2.141277 0.000000 5.749054 5.104391 5.271394 4.653782 5.071812 5.201390 5.712537 6.406017 2.412683 4.195891 5.083724 5.445936 6.068161 4.958277 6.663442 5.910236 4.730676 7.276036 6.588509 7.790728 7.606986 8.198445 6.691202 6.431571 7.616190 5.954817 8.033026 7.682016 8.674767 2.808446 2.781933 3.777662 3.240366 2.763234 4.187215 4.538279 2.407070 2.149540 1.101143 2.129754 1.756191 0.000000 4.912376 4.827965 5.113393 4.875926 4.954215 5.340696 4.971443 5.382919 3.928580 5.693462 6.682777 7.449957 7.471860 6.443408 8.692918 7.919804 6.934250 9.522251 8.538129 9.621809 9.843748 10.430913 9.051492 8.133127 9.569137 8.031371 9.865099 9.290016 10.554100 4.810434 5.227794 5.688958 4.997603 5.217358 6.616961 7.034803 4.835662 3.655433 2.372301 1.421596 2.664964 2.528163 0.000000 3.287623 2.925127 3.342530 2.804489 3.066879 3.575879 3.338370 4.043949 2.453633 3.872214 4.880029 5.869773 5.544650 4.715796 7.148547 6.318708 5.587234 8.140834 7.133488 7.889073 8.403047 9.058340 7.862788 6.635726 8.190945 6.837394 8.082893 7.472808 8.868871 4.041587 4.655869 4.619952 4.581447 4.395522 6.024824 6.567768 4.708266 2.633914 2.144252 1.097518 3.049298 2.530306 2.081461 0.000000 4.093304 4.154410 4.838331 3.817890 3.422759 3.554533 3.608290 3.905529 3.106397 4.987699 5.661251 6.650101 6.358062 5.157408 7.706089 7.316776 6.290669 8.756037 7.343578 8.500917 9.210050 9.557360 8.424928 6.743751 8.321673 6.970348 8.896493 8.005826 9.375518 4.020336 4.997563 4.644137 4.148830 5.118725 6.268419 6.930563 4.968576 2.707503 2.147084 1.096614 2.452346 3.043517 2.084310 1.765010 0.000000 4.524645 4.658511 4.953247 4.928892 4.932855 5.444790 4.684780 4.996893 4.531627 6.138882 7.161981 8.055705 7.854776 6.934025 9.320017 8.496518 7.632204 10.222625 9.193543 10.150795 10.512331 11.137122 9.815477 8.715197 10.229271 8.760949 10.365125 9.747714 11.107356 5.613852 6.106996 6.421193 5.823433 6.032112 7.504892 7.942915 5.770219 4.355028 3.208327 1.945051 3.537706 3.421365 0.962713 2.311649 2.325617 0.000000 3.561546 2.434897 2.760033 1.370000 2.447094 2.766346 3.537439 4.559736 2.221807 1.272773 2.159512 3.463819 2.503622 2.449478 4.723304 3.782542 3.740105 5.887822 5.106014 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AuxInfo=1/0/N:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1218,-2.5971,.099;3.0604,-2.219,.8011;3.0401,-2.1316,1.8781;1.9829,-1.942,.0446;2.3802,-2.1513,-1.2454;1.7131,-1.9941,-2.0786;3.69,-2.5541,-1.2009;4.3408,-2.8156,-2.0224;.6649,.5708,-.4489;-.1777,-.9152,.7902;-1.2283,-1.3884,.0312;-2.4831,-.67,.4941;-1.3695,-2.4787,.1401;-1.0829,-1.2162,-1.0521;-3.7707,-1.007,-.2335;-2.6703,-.891,1.5451;-2.3631,.4086,.3879;-4.8794,-.2606,.43;-3.7028,-.5827,-1.6618;-4.058,-2.468,-.1594;-4.9518,-.5886,1.4628;-5.806,-.4703,-.0971;-4.655,.8017,.3882;-2.9143,-1.1309,-2.1666;-4.6595,-.8002,-2.1288;-3.5043,.4851,-1.6969;-4.0379,-2.7753,.8823;-3.3093,-3.011,-.7265;-5.0421,-2.6456,-.584;-.4871,1.8778,-1.4569;-1.0362,2.7076,-.3129;-1.2155,1.0932,-1.6818;-.4147,2.5005,-2.3541;-.9279,2.1513,.6287;-2.4074,2.9734,-.5889;-2.7312,3.5919,.0746;-.4811,3.6453,-.2001;.794,1.2416,-1.2089;1.8591,2.1675,-.86;3.1811,1.4429,-.8152;1.8979,2.9578,-1.6165;1.7087,2.6749,.1059;4.1682,2.3528,-.3471;3.1063,.5742,-.149;3.4359,1.0634,-1.8121;5.0073,1.8825,-.3093;.9426,-1.4873,.4046;.6257,.8726,2.675;1.7082,.7418,2.2815;-.4347,1.0373,3.1149; 0.3115529 0.1678102 0.1418537 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= 947 947 947 947 947 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= 949 949 949 949 949 MxSgAt= 50 MxSgA2= 50. 1 -1.04109347e+01 8.27077454e-01 -5.67813706e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 7 6 1 7 6 1 6 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 6 6 1 1 1 8 1 1 7 6 6 1 1 8 1 1 1 1 6 8 8 -0.000007108 0.000000581 -0.000005044 0.000010704 0.000000016 0.000003121 0.000001770 0.000000485 -0.000002610 -0.018244711 0.007037868 0.006544872 0.000003697 0.000005522 -0.000009753 -0.000002003 -0.000001355 -0.000002878 0.000000794 -0.000002999 -0.000001038 -0.000000327 0.000003359 -0.000004344 -0.000008117 0.000016246 0.000007464 0.026197211 -0.012351179 -0.009242709 -0.000005498 -0.000008335 -0.000012152 0.000005358 0.000000869 0.000002529 -0.000000107 0.000001521 0.000003505 -0.000000141 -0.000001512 0.000002966 -0.000003827 0.000003220 -0.000000301 0.000000682 -0.000001430 0.000001686 -0.000000175 -0.000001937 0.000001610 0.000000728 -0.000002080 -0.000000195 0.000002473 -0.000000149 0.000002718 0.000003390 -0.000008256 0.000000460 0.000001261 -0.000000159 0.000002395 0.000000106 -0.000000967 0.000004493 -0.000000188 -0.000000719 0.000003665 -0.000002187 -0.000000543 0.000001436 -0.000002203 0.000000669 0.000002165 -0.000001836 -0.000000102 0.000001647 -0.000000080 -0.000000237 0.000001200 -0.000000668 0.000001097 -0.000000937 0.000000298 -0.000000577 0.000001810 -0.000001769 -0.000001262 0.000002425 0.000000251 0.000002335 -0.000002845 0.000001712 -0.000002602 0.000000262 -0.000005186 0.000001187 0.000000641 0.000000333 -0.000000834 0.000001771 -0.000000312 -0.000001750 0.000002719 0.000000212 -0.000000129 0.000001878 0.000002257 -0.000001148 0.000002616 0.000005885 0.000002273 -0.000000162 -0.000003786 -0.000003958 -0.000002980 0.000000915 -0.000002581 -0.000004837 -0.000002434 0.000001104 -0.000000225 -0.000000753 -0.000000371 0.000002074 -0.000000476 -0.000000030 0.000001548 -0.000003463 0.000001509 0.000000889 -0.000000985 0.000002121 -0.000001340 -0.000000604 0.000002333 -0.000005159 -0.007956381 0.005320849 0.002700973 0.000008931 -0.000006442 -0.000005333 0.000006875 0.000008728 0.000004912 -0.000000516 -0.000010248 -0.000007608 0.026197211 0.003107434 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1107.63687974262 -1107.63688193126 -0.000002188640 -1107.63688193723 -0.000000005972 -1107.63688193908 -0.000000001851 -1107.63688194276 -0.000000003679 -1107.63688194285 -0.000000000092 -1107.63688194 6 1.103143258703e+03 -6.642028959308e+03 2.405362305373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 Requested convergence on RMS density matrix=1.00D-08 within 128 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) PT147648.300S 2025-04-13T18:38:27.000 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 N C H N C H C H H O C C H H N H H C C C H H H H H H H H H C C H H H O H H N C C H H O H H H H C O O -0.728086 0.330057 0.104461 -0.578334 -0.071212 0.108680 0.037018 0.091040 0.091417 -0.757404 0.094223 -0.080038 0.057745 0.060963 0.165755 0.111779 0.095571 -0.132632 -0.213905 -0.175285 0.124682 0.121228 0.123724 0.142054 0.133058 0.125930 0.130333 0.132962 0.123478 0.077187 0.146476 0.068532 0.047656 0.029556 -0.631233 0.371050 0.068201 -0.460780 0.128438 0.152690 0.044439 0.027017 -0.640523 0.033309 0.036799 0.370174 0.372030 0.865259 -0.442119 -0.433423 -0.00000 -19.02721 -19.02715 -18.96564 -18.95966 -18.89178 -14.30239 -14.16603 -14.14826 -14.13637 -10.21023 -10.09106 -10.09081 -10.09014 -10.08859 -10.08310 -10.08003 -10.07870 -10.06671 -10.05980 -10.05811 -10.04398 -10.03697 -1.11233 -1.07376 -0.99307 -0.98869 -0.98093 -0.94334 -0.91931 -0.86338 -0.79847 -0.71680 -0.71073 -0.70618 -0.70516 -0.67455 -0.65871 -0.61190 -0.57286 -0.55746 -0.54823 -0.52629 -0.52157 -0.51845 -0.49382 -0.48463 -0.47957 -0.47844 -0.47395 -0.47026 -0.46942 -0.46443 -0.46207 -0.44100 -0.42886 -0.41902 -0.40078 -0.39907 -0.39401 -0.38589 -0.38301 -0.38070 -0.37438 -0.36486 -0.36335 -0.36302 -0.36252 -0.35885 -0.34852 -0.34527 -0.34310 -0.32989 -0.32814 -0.32680 -0.32319 -0.31834 -0.31276 -0.30474 -0.29478 -0.24018 -0.23858 -0.23618 -0.23233 -0.19879 -0.19692 -0.18909 -0.18496 0.02301 0.02498 0.02692 0.03016 0.03749 0.04246 0.04610 0.05413 0.06021 0.06585 0.07215 0.07425 0.07960 0.08214 0.08908 0.09084 0.09583 0.10146 0.10518 0.10852 0.11683 0.11821 0.12122 0.12287 0.12836 0.13363 0.13906 0.14050 0.14140 0.14505 0.14713 0.15244 0.15291 0.16062 0.16730 0.17318 0.17571 0.18028 0.19039 0.19444 0.19795 0.20323 0.20510 0.20999 0.21511 0.22003 0.22371 0.23109 0.23616 0.23829 0.24938 0.25210 0.25828 0.26228 0.26432 0.26519 0.27282 0.27677 0.27869 0.28578 0.28710 0.29127 0.29772 0.30514 0.30820 0.31499 0.32046 0.32274 0.32822 0.33295 0.33647 0.34524 0.34844 0.34883 0.35481 0.35790 0.36222 0.36470 0.36586 0.37215 0.37301 0.37888 0.38148 0.38559 0.39142 0.39353 0.40302 0.40361 0.40826 0.41168 0.41621 0.41660 0.41980 0.42372 0.42579 0.42820 0.43261 0.43522 0.44019 0.44114 0.44371 0.44882 0.45269 0.45362 0.45706 0.46168 0.46574 0.46658 0.47385 0.48100 0.48237 0.49122 0.49200 0.49582 0.50031 0.50243 0.50968 0.51059 0.52172 0.52704 0.53023 0.53503 0.53987 0.54731 0.55425 0.56015 0.56233 0.57070 0.57920 0.58256 0.59115 0.59473 0.60140 0.60638 0.61562 0.62027 0.62374 0.63061 0.63797 0.64082 0.64782 0.64949 0.65498 0.66309 0.66786 0.67407 0.67726 0.68912 0.69367 0.70276 0.71040 0.71186 0.72025 0.73039 0.73337 0.73972 0.74819 0.75591 0.76102 0.76648 0.77437 0.78082 0.79090 0.79816 0.81075 0.81359 0.81787 0.82286 0.83864 0.84249 0.84610 0.85274 0.86372 0.86544 0.86816 0.87770 0.89246 0.89304 0.89891 0.90144 0.91091 0.92167 0.93273 0.94001 0.94195 0.95006 0.95548 0.96793 0.97185 0.98413 0.99092 0.99533 1.00592 1.00848 1.01528 1.02223 1.02816 1.03166 1.04472 1.04532 1.05309 1.05988 1.06337 1.07038 1.07794 1.08577 1.09307 1.10779 1.11643 1.12461 1.13635 1.14576 1.15358 1.16686 1.17422 1.17864 1.18057 1.18999 1.20355 1.20810 1.22340 1.23270 1.23543 1.25054 1.26994 1.28543 1.28836 1.30269 1.31430 1.32042 1.33325 1.34064 1.34405 1.36067 1.37106 1.38242 1.39421 1.40592 1.41078 1.41225 1.41528 1.41670 1.42629 1.43151 1.43995 1.44675 1.47113 1.48340 1.48369 1.48987 1.49719 1.50301 1.50562 1.50736 1.51730 1.52049 1.52385 1.52992 1.53290 1.53609 1.54368 1.54805 1.55613 1.56255 1.56824 1.57079 1.57446 1.58043 1.58334 1.59012 1.59960 1.60043 1.60307 1.60416 1.61606 1.61836 1.62753 1.63085 1.63669 1.63900 1.64998 1.65470 1.66306 1.66628 1.67407 1.67825 1.68592 1.69441 1.70098 1.71679 1.72383 1.73542 1.73800 1.75280 1.75943 1.76595 1.76923 1.78104 1.79426 1.79725 1.80801 1.81592 1.82137 1.83240 1.83425 1.84225 1.85098 1.85772 1.86321 1.86911 1.89081 1.89330 1.90262 1.90781 1.91688 1.93020 1.93401 1.94063 1.94678 1.95065 1.95628 1.96498 1.96703 1.97615 1.99005 1.99362 2.01417 2.01890 2.02152 2.03103 2.03652 2.04197 2.06429 2.07310 2.08820 2.10032 2.10861 2.11120 2.11969 2.13293 2.13369 2.14483 2.14944 2.15895 2.16781 2.17598 2.19160 2.20304 2.20988 2.21543 2.22924 2.23707 2.24544 2.24803 2.26318 2.26620 2.26996 2.27262 2.27746 2.28341 2.29358 2.30058 2.30560 2.31452 2.31934 2.32905 2.33400 2.34626 2.35762 2.37865 2.38102 2.38877 2.39592 2.39863 2.41149 2.41549 2.41829 2.42817 2.43343 2.43669 2.44238 2.44930 2.45401 2.46029 2.46341 2.47558 2.47935 2.48582 2.49119 2.51058 2.51794 2.52330 2.53120 2.54754 2.55561 2.56137 2.56448 2.56756 2.58287 2.59032 2.59861 2.60309 2.61128 2.61303 2.62431 2.62592 2.63796 2.64427 2.64562 2.65161 2.65830 2.66667 2.67093 2.67503 2.67513 2.68808 2.69567 2.70155 2.70491 2.71111 2.72616 2.73486 2.74088 2.74766 2.75598 2.75964 2.76659 2.77496 2.78305 2.78621 2.79718 2.80551 2.81207 2.82032 2.82367 2.82586 2.83654 2.84101 2.85650 2.85917 2.86706 2.87292 2.88042 2.89303 2.89370 2.89741 2.90660 2.91271 2.91824 2.92380 2.93246 2.93891 2.94466 2.94938 2.96623 2.97075 2.97759 2.98341 2.98675 2.99396 2.99990 3.00237 3.00663 3.01200 3.01688 3.02735 3.03775 3.04149 3.04868 3.05172 3.06803 3.08346 3.08855 3.10019 3.10860 3.11443 3.11891 3.12965 3.13351 3.13837 3.15261 3.15502 3.16364 3.16934 3.17101 3.18390 3.19630 3.20002 3.20893 3.21370 3.21892 3.22947 3.24013 3.25213 3.25959 3.26957 3.28322 3.29938 3.30464 3.31639 3.32138 3.32508 3.34001 3.34335 3.34980 3.36147 3.36540 3.37404 3.37925 3.38605 3.39448 3.39706 3.40074 3.40855 3.41422 3.42311 3.42514 3.42838 3.43575 3.43879 3.44340 3.44965 3.46205 3.46988 3.47172 3.47233 3.48357 3.48567 3.48937 3.50497 3.50940 3.51597 3.52205 3.53239 3.54139 3.55480 3.56023 3.56653 3.57331 3.57991 3.58669 3.59210 3.59711 3.60197 3.61907 3.62302 3.62602 3.63875 3.64745 3.66598 3.67111 3.67500 3.68210 3.69164 3.70540 3.71332 3.71875 3.72917 3.73185 3.74305 3.75504 3.78604 3.79283 3.81227 3.84282 3.85833 3.86217 3.86729 3.87843 3.89583 3.89712 3.90444 3.91454 3.92566 3.93584 3.94388 3.95296 3.97007 3.98973 3.99126 4.00256 4.01738 4.02491 4.04415 4.06104 4.08974 4.09978 4.10586 4.13266 4.14093 4.15184 4.16643 4.17038 4.18541 4.18785 4.19398 4.20598 4.21995 4.24147 4.24671 4.28140 4.28963 4.29867 4.31766 4.33259 4.34739 4.36478 4.37021 4.37316 4.38167 4.40124 4.41226 4.43214 4.43950 4.44639 4.47891 4.50932 4.52406 4.52741 4.56193 4.60628 4.61763 4.62728 4.65834 4.70374 4.72570 4.74978 4.76668 4.77189 4.77781 4.85175 4.88473 4.89185 4.90785 4.93151 4.95535 4.95859 4.98317 4.98856 5.01102 5.02208 5.06151 5.08155 5.20582 5.20814 5.21939 5.22096 5.23508 5.23706 5.24492 5.27184 5.28888 5.28920 5.30504 5.31662 5.33057 5.33551 5.34044 5.34138 5.34962 5.35267 5.37252 5.37896 5.39014 5.40020 5.40303 5.40894 5.42093 5.42838 5.43100 5.45030 5.45494 5.46050 5.49450 5.51222 5.52117 5.52934 5.53238 5.58030 5.58827 5.60117 5.60419 5.61316 5.67048 5.68882 5.71792 5.77369 5.78737 5.79825 5.80304 5.85528 5.86004 5.86151 5.87583 5.88955 5.90189 5.95543 5.96299 5.98967 6.00570 6.02588 6.05374 6.05898 6.06675 6.12780 6.14504 6.20049 6.20475 6.27108 6.28502 6.40759 6.40929 6.42741 6.44240 6.47591 6.50108 6.58609 6.58958 6.61766 6.64253 6.65720 6.68501 6.84522 6.85339 6.87398 6.88907 6.90730 6.97446 7.00526 7.01875 7.05448 7.13185 7.14253 7.22145 7.25154 7.31565 7.32243 7.33831 7.46027 7.56574 7.72884 22.50639 22.51892 22.53746 22.55734 22.57236 22.62019 22.65619 22.68064 22.69511 22.75466 22.95336 22.98982 24.14797 32.39048 32.65853 32.71383 32.74091 44.03821 44.10644 44.17515 44.30361 44.38737 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 N C H N C H C H H O C C H H N H H C C C H H H H H H H H H C C H H H O H H N C C H H O H H H H C O O -0.728326 0.337336 0.113255 -0.532296 -0.071788 0.117304 0.046172 0.095464 0.087693 -0.813559 0.108092 -0.085893 0.048855 0.050495 0.169491 0.108995 0.093994 -0.132825 -0.214003 -0.175177 0.124202 0.120206 0.122791 0.141651 0.132516 0.124874 0.129543 0.132419 0.122504 0.083049 0.142268 0.066167 0.046420 0.033555 -0.632934 0.370795 0.066329 -0.463017 0.122952 0.156582 0.044002 0.027252 -0.641266 0.030988 0.037086 0.370050 0.381017 0.861975 -0.442763 -0.434489 -0.00000 -9.76681886e+00 5.49965611e-01 -5.48774885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -24.8248 1.3979 -1.3948 24.9032 -102.5737 -142.4825 -133.5013 33.1427 0.8328 7.5348 23.6121 -16.2967 -7.3154 33.1427 0.8328 7.5348 -461.2179 72.0827 13.0946 -159.5264 19.1170 -19.2595 -14.3446 -7.3800 16.5566 -10.5545 -5498.8015 -2980.2275 -1404.2132 803.2122 -52.0684 179.9962 69.8347 70.0561 5.7601 -1798.1917 -1231.8450 -716.4676 100.3002 -44.3259 38.6086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1107.6368819 8.623E-9 3.488E-6 16.80266,-11.6191615,-5.1834985,25.01259,1.231625,5.6537785 C01 [X(C13H28N4O5)] -9.7698407 0.4170351 -0.6088196 0.000003053 0.000006912 0.000003595 0.000002187 0.000004026 0.000003769 0.000002669 0.000009679 0.000003544 0.000003255 0.000005589 -0.000000117 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AuxInfo=1/0/N:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1567,-2.5334,.0705;3.0848,-2.1864,.7726;3.0556,-2.1225,1.8511;2.0087,-1.9091,.0144;2.4181,-2.0846,-1.2768;1.7546,-1.9194,-2.1114;3.7335,-2.4689,-1.2314;4.3938,-2.7029,-2.0535;.6568,.594,-.4348;-.1723,-.9307,.7659;-1.2103,-1.4029,-.0108;-2.479,-.7133,.4581;-1.3359,-2.4973,.0736;-1.0599,-1.2053,-1.089;-3.7562,-1.0536,-.286;-2.6703,-.9597,1.5028;-2.3744,.369,.376;-4.8805,-.3382,.3852;-3.6846,-.5976,-1.7043;-4.0221,-2.5199,-.2454;-4.9553,-.6894,1.4102;-5.8002,-.5501,-.1531;-4.6718,.728,.3678;-2.8844,-1.1231,-2.215;-4.6346,-.8191,-2.1829;-3.5019,.4735,-1.715;-4.0048,-2.8493,.7896;-3.2614,-3.0394,-.8185;-5.0005,-2.7029,-.6809;-.5076,1.9052,-1.423;-1.0771,2.7019,-.2655;-1.2225,1.1149,-1.6701;-.4382,2.5481,-2.3061;-.9672,2.1272,.6647;-2.4501,2.9533,-.5459;-2.7878,3.5525,.1283;-.5369,3.6451,-.1286;.7811,1.2829,-1.1793;1.8297,2.2167,-.8028;3.1621,1.5109,-.7637;1.8621,3.0236,-1.5419;1.665,2.7008,.1726;4.1321,2.425,-.269;3.0956,.627,-.117;3.4296,1.1568,-1.7667;4.978,1.9665,-.2351;.9591,-1.4777,.3763;.591,.8278,2.6945;1.6781,.7215,2.3062;-.4748,.9672,3.13; Gaussian 16 GINC-C0143 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:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1567,-2.5334,.0705;3.0848,-2.1864,.7726;3.0556,-2.1225,1.8511;2.0087,-1.9091,.0144;2.4181,-2.0846,-1.2768;1.7546,-1.9194,-2.1114;3.7335,-2.4689,-1.2314;4.3938,-2.7029,-2.0535;.6568,.594,-.4348;-.1723,-.9307,.7659;-1.2103,-1.4029,-.0108;-2.479,-.7134,.4581;-1.3359,-2.4973,.0736;-1.0599,-1.2053,-1.089;-3.7562,-1.0536,-.286;-2.6703,-.9597,1.5028;-2.3744,.369,.376;-4.8805,-.3382,.3852;-3.6846,-.5976,-1.7043;-4.0221,-2.5199,-.2454;-4.9553,-.6894,1.4102;-5.8002,-.5501,-.1531;-4.6718,.728,.3679;-2.8844,-1.1231,-2.215;-4.6346,-.8191,-2.1829;-3.5019,.4735,-1.715;-4.0048,-2.8493,.7896;-3.2614,-3.0394,-.8185;-5.0005,-2.7029,-.6809;-.5076,1.9052,-1.423;-1.0771,2.7019,-.2655;-1.2225,1.1149,-1.6701;-.4382,2.5481,-2.3061;-.9672,2.1272,.6647;-2.4501,2.9533,-.5459;-2.7878,3.5525,.1283;-.5369,3.6451,-.1286;.7811,1.2829,-1.1793;1.8297,2.2167,-.8028;3.1621,1.5109,-.7637;1.8621,3.0236,-1.5419;1.665,2.7008,.1726;4.1321,2.425,-.269;3.0956,.627,-.117;3.4296,1.1568,-1.7667;4.978,1.9665,-.2351;.9591,-1.4777,.3763;.591,.8278,2.6945;1.6781,.7215,2.3062;-.4748,.9673,3.13; 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 14 12 1 14 12 1 12 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 12 1 1 1 16 1 1 14 12 12 1 1 16 1 1 1 1 12 16 16 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 2 0 1 2 0 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 2 0 0 1 1 0 1 1 1 1 0 0 0 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 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 2 2 4 4 5 5 7 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 30 31 31 31 35 38 39 39 39 40 40 40 43 48 48 2 7 3 4 5 47 6 7 8 10 38 47 11 47 48 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 38 34 35 37 36 39 40 41 42 43 44 45 46 49 50 1.3276 1.3705 1.0808 1.3453 1.3659 1.191 1.0789 1.3711 1.0801 2.1104 1.0219 2.2453 1.3798 1.3158 2.7192 1.5182 1.1048 1.1065 1.5168 1.0902 1.0905 1.4921 1.4915 1.4908 1.0861 1.0865 1.0865 1.085 1.0866 1.0867 1.0863 1.0849 1.0864 1.5162 1.094 1.0945 1.4517 1.0989 1.4237 1.0955 0.9631 1.4538 1.5083 1.0947 1.1014 1.4217 1.0973 1.0967 0.9627 1.1592 1.1598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 5 4 4 6 1 1 5 10 38 9 9 11 11 47 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 31 31 31 32 32 33 30 30 30 34 34 35 31 9 9 30 38 38 38 40 40 41 39 39 39 43 43 44 40 4 10 10 1 2 2 2 4 4 4 5 5 5 7 7 7 9 9 10 10 10 10 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 30 30 30 30 30 31 31 31 31 31 31 35 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 43 47 48 48 7 3 4 4 5 47 47 6 7 7 5 8 8 38 47 11 48 47 48 48 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 32 33 38 33 38 38 34 35 37 35 37 37 36 30 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 9 49 50 103.9322 124.4022 113.682 121.9155 105.456 127.4626 126.7256 121.8128 106.9942 131.1917 109.9348 121.6028 128.4623 161.6845 150.3212 102.8578 79.9833 109.7532 146.2797 103.7367 107.4193 112.4303 112.6497 109.3508 109.4803 105.4752 116.7587 109.8723 110.3288 105.7649 105.4535 108.2543 107.8328 110.9479 110.9427 108.5025 108.9611 109.5836 108.7459 108.748 108.5717 110.2552 110.22 110.252 109.5648 108.335 108.5909 109.798 110.4111 110.1005 108.7447 109.3601 108.3815 110.3003 110.1961 109.8195 107.8503 109.3375 115.5024 106.4704 107.9598 109.3293 109.4988 107.7388 111.2584 110.8232 107.1676 110.3758 108.0675 107.6556 109.3996 114.1043 110.0782 108.6602 113.8172 109.6519 108.3546 106.1637 108.1089 109.7927 110.0499 110.7452 111.0659 107.0825 107.788 110.0632 88.0738 94.9411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A89 A90 A91 A92 4 49 4 49 47 48 47 48 10 50 10 50 38 10 38 10 -1 -1 -2 -2 177.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.0149 181.6821 179.6082 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 7 7 2 2 1 1 3 3 2 2 47 47 2 2 5 5 2 5 4 4 6 6 38 38 10 10 47 47 38 9 9 9 47 47 47 48 48 48 9 9 11 11 47 47 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 32 32 32 33 33 33 38 38 38 31 31 32 32 33 33 30 34 37 9 9 9 30 30 30 38 38 38 41 41 41 42 42 42 39 44 45 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 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 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 2 2 7 7 4 4 4 4 5 5 5 5 10 10 10 10 47 47 7 7 7 7 10 10 38 38 38 38 47 11 11 11 11 11 11 11 11 11 48 48 48 48 48 48 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 31 31 31 31 31 31 38 38 38 38 38 38 35 35 35 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 43 43 43 3 4 5 8 5 47 5 47 6 7 6 7 11 48 11 48 9 9 1 8 1 8 11 48 30 39 30 39 4 12 13 14 12 13 14 12 13 14 49 50 49 50 49 50 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 34 35 37 34 35 37 34 35 37 9 39 9 39 9 39 36 36 36 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 46 -179.6433 0.1738 0.0027 -179.8593 -0.2791 -173.7482 179.5431 6.074 -179.3696 0.2605 -5.837 173.7932 -148.5964 36.1812 41.8927 -133.3297 113.1319 -59.007 -0.1683 179.6816 179.4141 -0.736 12.5275 -133.1665 39.3915 163.8958 131.4409 -104.0548 34.6674 -96.7453 142.9091 23.8946 -178.5551 61.0993 -57.9151 -5.564 -125.9096 115.076 -59.5631 120.8287 -157.7513 22.6404 15.459 -164.1493 178.3829 -61.2329 58.0486 -59.339 61.0452 -179.6733 55.7607 176.1449 -64.5735 176.5724 -64.7352 57.3245 54.03 172.7225 -65.2178 -60.5353 58.1571 -179.7832 -61.4454 178.4706 58.4927 178.3103 58.2263 -61.7516 59.0549 -61.0292 178.9929 62.8782 -177.3558 -57.7883 -178.8343 -59.0683 60.4992 -59.9705 59.7955 179.363 53.3669 -67.1352 173.1645 -65.2013 174.2965 54.5963 176.2187 55.7165 -63.9837 75.5694 -45.0418 -166.1528 -169.0469 70.3419 -50.7691 -45.2633 -165.8745 73.0145 63.9112 -57.7083 -56.8621 -178.4817 -172.3009 66.0796 -172.8776 67.347 -51.2165 67.3712 -172.5381 -54.4876 -171.9769 -51.8861 66.1643 -174.4851 -53.5706 64.0538 66.0259 -173.0596 -55.4352 -49.4369 71.4776 -170.898 179.267 58.9469 -59.9024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03702 0.00033 0.00061 0.00120 0.00150 0.00155 0.00183 0.00201 0.00249 0.00278 0.00295 0.00336 0.00354 0.00441 0.00464 0.00632 0.00661 0.00726 0.00778 0.00832 0.01138 0.01185 0.01539 0.01987 0.02248 0.02592 0.02791 0.03679 0.03737 0.03987 0.04026 0.04173 0.04232 0.04346 0.04496 0.04556 0.04578 0.04598 0.04623 0.04639 0.04660 0.04677 0.04739 0.04759 0.04881 0.05073 0.05095 0.05289 0.05416 0.05615 0.05960 0.06231 0.06306 0.06347 0.07144 0.07313 0.07431 0.07642 0.07961 0.08245 0.08481 0.09769 0.09879 0.09949 0.10349 0.10713 0.11475 0.11668 0.11951 0.12458 0.12540 0.12637 0.13132 0.13622 0.13655 0.13755 0.14269 0.14588 0.15385 0.15688 0.16398 0.16598 0.16830 0.16911 0.17147 0.17695 0.19041 0.19203 0.19392 0.19766 0.20848 0.21543 0.22842 0.23598 0.23908 0.24548 0.24849 0.26405 0.26994 0.28714 0.29077 0.29861 0.29993 0.30185 0.30409 0.30713 0.31642 0.32071 0.32228 0.32420 0.32463 0.33029 0.33165 0.33760 0.34475 0.34758 0.34799 0.34846 0.35283 0.35300 0.35336 0.35379 0.35423 0.35491 0.35509 0.35576 0.35669 0.36181 0.36320 0.36379 0.36697 0.37017 0.38522 0.39417 0.39653 0.42622 0.43493 0.45061 0.46679 0.51977 0.52410 0.55332 0.96268 1.15567 R14 R6 A15 A86 R12 1 0.75728 -0.58093 -0.14922 0.10233 0.10193 A14 R10 D27 D28 R13 Angle between quadratic step and forces= 76.40 degrees. 1 2 0.00019737 0.00000008 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.50872 2.58981 2.04233 2.54227 2.58127 2.25068 2.03883 2.59093 2.04115 3.98802 1.93108 4.24297 2.60738 2.48645 5.13857 2.86891 2.08779 2.09098 2.86641 2.06021 2.06066 2.81975 2.81851 2.81726 2.05234 2.05319 2.05327 2.05031 2.05331 2.05351 2.05282 2.05011 2.05308 2.86523 2.06732 2.06840 2.74330 2.07670 2.69043 2.07025 1.82004 2.74720 2.85033 2.06864 2.08128 2.68661 2.07353 2.07247 1.81926 2.19053 2.19177 1.81396 2.17123 1.98413 2.12783 1.84055 2.22464 2.21178 2.12604 1.86740 2.28973 1.91872 2.12237 2.24209 2.82193 2.62360 1.79521 1.39597 1.91555 2.55306 1.81055 1.87482 1.96228 1.96611 1.90853 1.91079 1.84089 2.03782 1.91763 1.92560 1.84595 1.84051 1.88939 1.88204 1.93641 1.93632 1.89373 1.90173 1.91259 1.89797 1.89801 1.89493 1.92432 1.92370 1.92426 1.91227 1.89080 1.89527 1.91634 1.92704 1.92162 1.89795 1.90869 1.89161 1.92510 1.92328 1.91671 1.88234 1.90830 2.01590 1.85826 1.88425 1.90816 1.91112 1.88040 1.94183 1.93423 1.87043 1.92642 1.88613 1.87894 1.90938 1.99150 1.92123 1.89648 1.98648 1.91379 1.89115 1.85291 1.88686 1.91624 1.92073 1.93287 1.93847 1.86894 1.88126 1.92097 1.53718 1.65703 3.09085 3.19421 3.17095 3.13476 -3.13537 0.00303 0.00005 -3.13914 -0.00487 -3.03248 3.13362 0.10601 -3.13059 0.00455 -0.10187 3.03326 -2.59350 0.63148 0.73117 -2.32704 1.97452 -1.02987 -0.00294 3.13604 3.13137 -0.01285 0.21865 -2.32419 0.68751 2.86052 2.29408 -1.81610 0.60506 -1.68852 2.49423 0.41704 -3.11637 1.06638 -1.01081 -0.09711 -2.19754 2.00845 -1.03957 2.10886 -2.75328 0.39515 0.26981 -2.86494 3.11337 -1.06872 1.01314 -1.03566 1.06544 -3.13589 0.97321 3.07431 -1.12702 3.08177 -1.12984 1.00050 0.94300 3.01458 -1.13827 -1.05654 1.01503 -3.13781 -1.07242 3.11490 1.02089 3.11210 1.01624 -1.07777 1.03070 -1.06516 3.12402 1.09743 -3.09544 -1.00860 -3.12125 -1.03094 1.05591 -1.04668 1.04363 3.13047 0.93143 -1.17173 3.02229 -1.13798 3.04205 0.95288 3.07560 0.97244 -1.11673 1.31893 -0.78613 -2.89991 -2.95043 1.22770 -0.88609 -0.78999 -2.89506 1.27434 1.11546 -1.00720 -0.99243 -3.11509 -3.00722 1.15331 -3.01728 1.17543 -0.89390 1.17585 -3.01136 -0.95099 -3.00156 -0.90558 1.15479 -3.04534 -0.93498 1.11795 1.15237 -3.02046 -0.96753 -0.86284 1.24752 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1.99148 1.92124 1.89647 1.98648 1.91378 1.89114 1.85291 1.88685 1.91625 1.92074 1.93287 1.93846 1.86894 1.88125 1.92118 1.53717 1.65706 3.09086 3.19423 3.17085 3.13476 -3.13533 0.00302 0.00005 -3.13913 -0.00486 -3.03259 3.13358 0.10586 -3.13058 0.00454 -0.10175 3.03337 -2.59316 0.63157 0.73131 -2.32714 1.97477 -1.02976 -0.00293 3.13604 3.13135 -0.01286 0.21815 -2.32481 0.68809 2.86108 2.29448 -1.81571 0.60461 -1.68848 2.49430 0.41711 -3.11651 1.06627 -1.01092 -0.09683 -2.19724 2.00875 -1.03975 2.10867 -2.75365 0.39478 0.26984 -2.86492 3.11327 -1.06882 1.01302 -1.03578 1.06532 -3.13602 0.97310 3.07420 -1.12714 3.08173 -1.12987 1.00047 0.94297 3.01456 -1.13829 -1.05657 1.01501 -3.13783 -1.07241 3.11492 1.02090 3.11211 1.01625 -1.07776 1.03071 -1.06515 3.12403 1.09747 -3.09541 -1.00856 -3.12120 -1.03089 1.05595 -1.04664 1.04367 3.13051 0.93146 -1.17170 3.02232 -1.13795 3.04208 0.95291 3.07562 0.97247 -1.11670 1.31892 -0.78616 -2.89994 -2.95043 1.22767 -0.88610 -0.79001 -2.89509 1.27432 1.11546 -1.00720 -0.99243 -3.11509 -3.00723 1.15330 -3.01728 1.17542 -0.89390 1.17594 -3.01126 -0.95089 -3.00149 -0.90551 1.15486 -3.04516 -0.93481 1.11813 1.15254 -3.02029 -0.96735 -0.86266 1.24770 -2.98255 3.12907 1.02909 -1.04522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001081 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.984941e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 4 4 5 5 7 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 30 31 31 31 35 38 39 39 39 40 40 40 43 48 48 2 7 3 4 5 47 6 7 8 10 38 47 11 47 48 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 38 34 35 37 36 39 40 41 42 43 44 45 46 49 50 1.3276 1.3705 1.0808 1.3453 1.3659 1.191 1.0789 1.3711 1.0801 2.1104 1.0219 2.2453 1.3798 1.3158 2.7192 1.5182 1.1048 1.1065 1.5168 1.0902 1.0905 1.4921 1.4915 1.4908 1.0861 1.0865 1.0865 1.085 1.0866 1.0867 1.0863 1.0849 1.0864 1.5162 1.094 1.0945 1.4517 1.0989 1.4237 1.0955 0.9631 1.4538 1.5083 1.0947 1.1014 1.4217 1.0973 1.0967 0.9627 1.1592 1.1598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 5 4 4 6 1 1 5 10 38 9 9 11 11 47 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 31 31 31 32 32 33 30 30 30 34 34 35 31 9 9 30 38 38 38 40 40 41 39 39 39 43 43 44 40 4 10 10 1 2 2 2 4 4 4 5 5 5 7 7 7 9 9 10 10 10 10 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 30 30 30 30 30 31 31 31 31 31 31 35 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 43 47 48 48 7 3 4 4 5 47 47 6 7 7 5 8 8 38 47 11 48 47 48 48 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 32 33 38 33 38 38 34 35 37 35 37 37 36 30 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 9 49 50 103.9322 124.4022 113.682 121.9155 105.456 127.4626 126.7256 121.8128 106.9942 131.1917 109.9348 121.6028 128.4623 161.6845 150.3212 102.8578 79.9833 109.7532 146.2797 103.7367 107.4193 112.4303 112.6497 109.3508 109.4803 105.4752 116.7587 109.8723 110.3288 105.7649 105.4535 108.2543 107.8328 110.9479 110.9427 108.5025 108.9611 109.5836 108.7459 108.748 108.5717 110.2552 110.22 110.252 109.5648 108.335 108.5909 109.798 110.4111 110.1005 108.7447 109.3601 108.3815 110.3003 110.1961 109.8195 107.8503 109.3375 115.5024 106.4704 107.9598 109.3293 109.4988 107.7388 111.2584 110.8232 107.1676 110.3758 108.0675 107.6556 109.3996 114.1043 110.0782 108.6602 113.8172 109.6519 108.3546 106.1637 108.1089 109.7927 110.0499 110.7452 111.0659 107.0825 107.788 110.0632 88.0738 94.9411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 A90 A91 4 49 4 47 48 47 10 50 10 38 10 38 -1 -1 -2 177.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.0149 181.6821 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 7 7 2 2 1 1 3 3 2 2 47 47 2 2 5 5 2 5 4 4 6 6 38 38 10 10 47 47 38 9 9 9 47 47 47 48 48 48 9 9 11 11 47 47 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 32 32 32 33 33 33 38 38 38 31 31 32 32 33 33 30 34 37 9 9 9 30 30 30 38 38 38 41 41 41 42 42 42 39 44 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 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 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 2 2 7 7 4 4 4 4 5 5 5 5 10 10 10 10 47 47 7 7 7 7 10 10 38 38 38 38 47 11 11 11 11 11 11 11 11 11 48 48 48 48 48 48 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 31 31 31 31 31 31 38 38 38 38 38 38 35 35 35 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 43 43 3 4 5 8 5 47 5 47 6 7 6 7 11 48 11 48 9 9 1 8 1 8 11 48 30 39 30 39 4 12 13 14 12 13 14 12 13 14 49 50 49 50 49 50 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 34 35 37 34 35 37 34 35 37 9 39 9 39 9 39 36 36 36 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 -179.6433 0.1738 0.0027 -179.8593 -0.2791 -173.7482 179.5431 6.074 -179.3696 0.2605 -5.837 173.7932 -148.5964 36.1812 41.8927 -133.3297 113.1319 -59.007 -0.1683 179.6816 179.4141 -0.736 12.5275 -133.1665 39.3915 163.8958 131.4409 -104.0548 34.6674 -96.7453 142.9091 23.8946 -178.5551 61.0993 -57.9151 -5.564 -125.9096 115.076 -59.5631 120.8287 -157.7513 22.6404 15.459 -164.1493 178.3829 -61.2329 58.0486 -59.339 61.0452 -179.6733 55.7607 176.1449 -64.5735 176.5724 -64.7352 57.3245 54.03 172.7225 -65.2178 -60.5353 58.1571 -179.7832 -61.4454 178.4706 58.4927 178.3103 58.2263 -61.7516 59.0549 -61.0292 178.9929 62.8782 -177.3558 -57.7883 -178.8343 -59.0683 60.4992 -59.9705 59.7955 179.363 53.3669 -67.1352 173.1645 -65.2013 174.2965 54.5963 176.2187 55.7165 -63.9837 75.5694 -45.0418 -166.1528 -169.0469 70.3419 -50.7691 -45.2633 -165.8745 73.0145 63.9112 -57.7083 -56.8621 -178.4817 -172.3009 66.0796 -172.8776 67.347 -51.2165 67.3712 -172.5381 -54.4876 -171.9769 -51.8861 66.1643 -174.4851 -53.5706 64.0538 66.0259 -173.0596 -55.4352 -49.4369 71.4776 -170.898 179.267 58.9469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 960 A 850 A 850 1346 960 87 87 2025.8816831734 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 1.327558 0.000000 2.133478 1.080757 0.000000 2.237629 1.345311 2.124903 0.000000 2.244833 2.157573 3.192478 1.365947 0.000000 3.302668 3.187191 4.175553 2.140931 1.078905 0.000000 1.370467 2.125254 3.175092 2.200081 1.371061 2.234333 0.000000 2.143895 3.157114 4.168152 3.255052 2.211055 2.753676 1.080132 0.000000 4.720749 3.883765 4.284787 2.880030 3.314575 3.214516 4.413828 5.239784 0.000000 4.668251 3.490766 3.608001 2.505721 3.494991 3.601312 4.648705 5.651503 2.110369 0.000000 5.485392 4.435709 4.709863 3.258641 3.903019 3.670182 5.202636 6.104860 2.766469 1.379765 0.000000 6.891658 5.764037 5.878606 4.665354 5.373303 5.097079 6.673150 7.583010 3.512734 2.337246 1.518161 0.000000 5.492713 4.486400 4.752427 3.396427 4.010856 3.828772 5.234732 6.115278 3.712844 2.070660 1.104809 2.153359 0.000000 5.506433 4.648263 5.140323 3.335965 3.592363 3.078381 4.959136 5.737232 2.571368 2.074598 1.106501 2.156283 1.759917 0.000000 8.057958 7.014478 7.218786 5.835724 6.337767 5.869460 7.680620 8.501004 4.712828 3.737109 2.584418 1.516840 2.841027 2.817458 0.000000 7.150873 5.929430 5.853124 5.000874 5.906229 5.793321 7.124670 8.098577 4.151756 2.604515 2.149097 1.090215 2.487423 3.061227 2.094744 0.000000 7.153471 6.040664 6.153735 4.952907 5.632098 5.335955 6.924104 7.819706 3.145783 2.586552 2.155032 1.090456 3.063562 2.520423 2.090779 1.767039 0.000000 9.305348 8.186098 8.265315 7.075749 7.686567 7.263498 9.019671 9.876894 5.674770 4.760616 3.841985 2.431780 4.162125 4.186023 1.492145 2.553558 2.604023 0.000000 8.269413 7.381328 7.771553 6.089922 6.295840 5.612305 7.665071 8.355563 4.677484 4.306877 3.104610 2.478510 3.505166 2.763538 1.491490 3.383106 2.641714 2.421479 0.000000 8.184885 7.187158 7.392386 6.067183 6.536825 6.100238 7.818154 8.609894 5.623525 4.285962 3.034609 2.477892 2.705153 3.348880 1.490831 2.705196 3.383333 2.427899 2.436742 0.000000 9.392750 8.203084 8.150063 7.206443 7.970870 7.677071 9.254163 10.171416 6.045375 4.832241 4.068551 2.653158 4.260871 4.656903 2.108934 2.302875 2.975041 1.086052 3.364973 2.638689 0.000000 10.154958 9.081700 9.214937 7.928002 8.435573 7.923704 9.784448 10.590766 6.563596 5.715132 4.670596 3.380948 4.875739 4.876076 2.109295 3.564601 3.586220 1.086503 2.623784 2.655256 1.782424 0.000000 9.416301 8.295862 8.368867 7.190759 7.802739 7.379267 9.133765 9.990948 5.390311 4.811935 4.082346 2.625621 4.649404 4.348082 2.107084 2.853477 2.325275 1.086545 2.650564 3.368559 1.782076 1.782794 0.000000 7.535900 6.759276 7.267467 5.434169 5.470105 4.708041 6.824616 7.449506 4.319406 4.034638 2.781969 2.734523 3.086076 2.145597 2.117905 3.727480 3.033074 3.370649 1.084977 2.669188 4.197391 3.616794 3.645809 0.000000 9.235965 8.378137 8.781316 7.081584 7.222426 6.483631 8.582042 9.223748 5.749005 5.349773 4.096894 3.410715 4.334671 3.758243 2.103510 4.178857 3.615013 2.624331 1.086565 2.649883 3.609714 2.356110 2.983541 1.776626 0.000000 8.419224 7.526453 7.903005 6.247684 6.463962 5.789110 7.825726 8.517423 4.352878 4.383245 3.417110 2.679096 4.088575 3.028802 2.106849 3.619387 2.377937 2.640182 1.086668 3.375114 3.637553 2.961399 2.402459 1.783365 1.781301 0.000000 8.199159 7.120494 7.176639 6.135671 6.790354 6.515451 8.006843 8.867976 5.923294 4.285979 3.246791 2.645812 2.785571 3.860676 2.107960 2.420812 3.631340 2.690049 3.375265 1.086305 2.440051 3.065715 3.663312 3.641763 3.654357 4.191369 0.000000 7.488251 6.597949 6.918949 5.453870 5.777430 5.299643 7.030210 7.761477 5.357277 4.061954 2.745420 2.766297 2.190228 2.878200 2.114673 3.172214 3.718952 3.371519 2.631776 1.084869 3.654965 3.617302 4.194018 2.400931 2.945671 3.633516 1.781779 0.000000 9.189486 8.231081 8.464546 7.088126 7.468145 6.949188 8.754390 9.494026 6.552421 5.342784 4.062542 3.407887 3.747067 4.235325 2.103439 3.638319 4.177308 2.596727 2.685365 1.086443 2.903253 2.356414 3.602646 3.053957 2.436908 3.661296 1.781941 1.776672 0.000000 6.609642 5.870857 6.295936 4.790215 4.949753 4.496548 6.095577 6.756942 2.012834 3.598055 3.664958 3.779150 4.723151 3.176723 4.538809 4.630872 3.013560 5.236917 4.054231 5.772410 5.877200 5.971051 4.683337 3.930318 5.003190 3.331785 6.303315 5.691944 6.478561 0.000000 7.410412 6.503417 6.695868 5.555295 6.012538 5.725588 7.128246 7.895590 2.734659 3.883062 4.114879 3.762048 5.216697 3.993057 4.613227 4.367182 2.745396 4.912420 4.444786 5.995114 5.417539 5.735536 4.149616 4.658073 5.360058 3.598100 6.364035 6.167638 6.691620 1.516212 0.000000 6.728725 5.951311 6.417329 4.735214 4.862726 4.273759 6.131718 6.801930 2.308435 3.349826 3.015420 3.074149 4.012640 2.397330 3.610736 4.057924 2.463673 4.440348 2.999285 4.804106 5.165000 5.101841 4.024945 2.840340 3.955472 2.368288 5.431950 4.705364 5.461417 1.093980 2.124284 0.000000 7.251434 6.656241 7.162693 5.589115 5.538986 4.980446 6.612735 7.140429 2.918790 4.648660 4.634149 4.737403 5.650237 3.994434 5.297369 5.638652 3.961239 5.942083 4.560357 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0.3115529 0.1678102 0.1418537 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= 949 949 949 949 949 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1107.63688194290 -1107.63688194 1 1.103143256798e+03 -6.642028957138e+03 2.405362305109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 Requested convergence on RMS density matrix=1.00D-08 within 128 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= 2.13D+02 3.24D+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= 9.92D+01 3.38D+00. 150 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 1.53D+00 1.26D-01. 150 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 1.70D-02 8.84D-03. 150 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 6.96D-05 4.55D-04. 147 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 2.32D-07 2.51D-05. 62 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 5.07D-10 1.11D-06. 4 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 8.80D-13 6.82D-08. 2 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 3.01D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 965 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.186 -13.160 252.824 -2.209 7.343 274.220 366.499 -17.424 279.747 -5.603 7.871 321.896 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT65440.200S 2025-04-13T19:19:01.000 -19.02722 -19.02715 -18.96564 -18.95966 -18.89178 -14.30239 -14.16603 -14.14826 -14.13637 -10.21023 -10.09106 -10.09081 -10.09014 -10.08859 -10.08310 -10.08003 -10.07870 -10.06671 -10.05980 -10.05811 -10.04398 -10.03697 -1.11233 -1.07376 -0.99307 -0.98869 -0.98093 -0.94334 -0.91931 -0.86338 -0.79847 -0.71680 -0.71073 -0.70618 -0.70516 -0.67455 -0.65871 -0.61190 -0.57286 -0.55746 -0.54823 -0.52629 -0.52157 -0.51845 -0.49382 -0.48463 -0.47957 -0.47844 -0.47395 -0.47026 -0.46942 -0.46443 -0.46207 -0.44100 -0.42886 -0.41902 -0.40078 -0.39907 -0.39401 -0.38589 -0.38301 -0.38070 -0.37438 -0.36486 -0.36335 -0.36302 -0.36252 -0.35885 -0.34852 -0.34527 -0.34310 -0.32989 -0.32814 -0.32680 -0.32319 -0.31834 -0.31276 -0.30474 -0.29478 -0.24018 -0.23858 -0.23618 -0.23233 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1.44675 1.47113 1.48340 1.48369 1.48987 1.49719 1.50301 1.50562 1.50736 1.51730 1.52049 1.52385 1.52992 1.53290 1.53609 1.54368 1.54805 1.55613 1.56255 1.56824 1.57079 1.57446 1.58043 1.58334 1.59012 1.59960 1.60043 1.60307 1.60416 1.61606 1.61836 1.62753 1.63085 1.63669 1.63900 1.64998 1.65470 1.66306 1.66628 1.67407 1.67825 1.68592 1.69441 1.70098 1.71679 1.72383 1.73542 1.73800 1.75280 1.75943 1.76595 1.76923 1.78104 1.79426 1.79725 1.80801 1.81592 1.82137 1.83240 1.83425 1.84225 1.85098 1.85772 1.86321 1.86911 1.89081 1.89330 1.90262 1.90781 1.91688 1.93020 1.93401 1.94063 1.94678 1.95065 1.95628 1.96498 1.96703 1.97615 1.99005 1.99362 2.01417 2.01890 2.02152 2.03103 2.03652 2.04197 2.06429 2.07310 2.08820 2.10032 2.10861 2.11120 2.11969 2.13293 2.13369 2.14483 2.14944 2.15895 2.16781 2.17598 2.19160 2.20304 2.20988 2.21543 2.22924 2.23707 2.24544 2.24803 2.26318 2.26620 2.26996 2.27262 2.27746 2.28341 2.29358 2.30058 2.30560 2.31452 2.31934 2.32905 2.33400 2.34626 2.35762 2.37865 2.38102 2.38877 2.39592 2.39863 2.41149 2.41549 2.41829 2.42817 2.43343 2.43669 2.44238 2.44930 2.45401 2.46029 2.46341 2.47558 2.47935 2.48582 2.49119 2.51058 2.51794 2.52330 2.53120 2.54754 2.55561 2.56137 2.56448 2.56756 2.58287 2.59032 2.59861 2.60309 2.61128 2.61303 2.62431 2.62592 2.63796 2.64427 2.64562 2.65161 2.65830 2.66667 2.67093 2.67503 2.67513 2.68808 2.69567 2.70155 2.70491 2.71111 2.72616 2.73486 2.74088 2.74766 2.75598 2.75964 2.76659 2.77496 2.78305 2.78621 2.79718 2.80551 2.81207 2.82032 2.82367 2.82586 2.83654 2.84101 2.85650 2.85917 2.86706 2.87292 2.88042 2.89303 2.89370 2.89741 2.90660 2.91271 2.91824 2.92380 2.93246 2.93891 2.94466 2.94938 2.96623 2.97075 2.97759 2.98341 2.98675 2.99396 2.99990 3.00237 3.00663 3.01200 3.01688 3.02735 3.03775 3.04149 3.04868 3.05172 3.06803 3.08346 3.08855 3.10019 3.10860 3.11443 3.11891 3.12965 3.13351 3.13837 3.15261 3.15502 3.16364 3.16934 3.17101 3.18390 3.19630 3.20002 3.20893 3.21370 3.21892 3.22947 3.24013 3.25213 3.25959 3.26957 3.28322 3.29938 3.30464 3.31639 3.32138 3.32508 3.34001 3.34335 3.34980 3.36147 3.36540 3.37404 3.37925 3.38605 3.39448 3.39706 3.40074 3.40855 3.41422 3.42311 3.42514 3.42838 3.43575 3.43879 3.44340 3.44965 3.46205 3.46988 3.47172 3.47233 3.48357 3.48567 3.48937 3.50497 3.50940 3.51597 3.52205 3.53239 3.54139 3.55480 3.56023 3.56653 3.57331 3.57991 3.58669 3.59210 3.59711 3.60197 3.61907 3.62302 3.62602 3.63875 3.64745 3.66598 3.67111 3.67500 3.68210 3.69164 3.70540 3.71332 3.71875 3.72917 3.73185 3.74305 3.75504 3.78604 3.79283 3.81227 3.84282 3.85833 3.86217 3.86729 3.87843 3.89583 3.89712 3.90444 3.91454 3.92566 3.93584 3.94388 3.95296 3.97007 3.98973 3.99126 4.00256 4.01738 4.02491 4.04415 4.06104 4.08974 4.09978 4.10586 4.13266 4.14093 4.15184 4.16643 4.17038 4.18541 4.18785 4.19398 4.20598 4.21995 4.24147 4.24671 4.28140 4.28963 4.29867 4.31766 4.33259 4.34739 4.36478 4.37021 4.37316 4.38167 4.40124 4.41226 4.43214 4.43950 4.44639 4.47891 4.50932 4.52406 4.52741 4.56193 4.60628 4.61763 4.62728 4.65834 4.70374 4.72570 4.74978 4.76668 4.77189 4.77781 4.85175 4.88473 4.89185 4.90785 4.93151 4.95535 4.95859 4.98317 4.98856 5.01102 5.02208 5.06151 5.08155 5.20582 5.20814 5.21939 5.22096 5.23508 5.23706 5.24492 5.27185 5.28888 5.28920 5.30504 5.31662 5.33057 5.33551 5.34044 5.34138 5.34962 5.35267 5.37252 5.37896 5.39014 5.40020 5.40303 5.40894 5.42093 5.42838 5.43100 5.45030 5.45494 5.46050 5.49450 5.51222 5.52117 5.52934 5.53238 5.58030 5.58827 5.60117 5.60419 5.61316 5.67048 5.68882 5.71792 5.77369 5.78737 5.79825 5.80304 5.85528 5.86004 5.86151 5.87583 5.88955 5.90189 5.95543 5.96299 5.98967 6.00570 6.02588 6.05374 6.05898 6.06675 6.12780 6.14504 6.20049 6.20475 6.27108 6.28502 6.40759 6.40929 6.42741 6.44240 6.47591 6.50108 6.58609 6.58958 6.61766 6.64253 6.65720 6.68501 6.84522 6.85339 6.87398 6.88907 6.90730 6.97446 7.00526 7.01875 7.05448 7.13185 7.14253 7.22145 7.25154 7.31565 7.32243 7.33831 7.46027 7.56574 7.72884 22.50639 22.51893 22.53746 22.55734 22.57236 22.62019 22.65619 22.68064 22.69511 22.75466 22.95336 22.98981 24.14797 32.39048 32.65854 32.71382 32.74091 44.03821 44.10644 44.17515 44.30361 44.38736 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 N C H N C H C H H O C C H H N H H C C C H H H H H H H H H C C H H H O H H N C C H H O H H H H C O O -0.728324 0.337334 0.113255 -0.532299 -0.071788 0.117304 0.046175 0.095463 0.087693 -0.813559 0.108093 -0.085894 0.048855 0.050495 0.169492 0.108995 0.093995 -0.132826 -0.214003 -0.175177 0.124203 0.120206 0.122791 0.141651 0.132516 0.124874 0.129543 0.132419 0.122504 0.083048 0.142269 0.066167 0.046420 0.033555 -0.632934 0.370795 0.066329 -0.463017 0.122951 0.156583 0.044002 0.027252 -0.641267 0.030987 0.037086 0.370050 0.381017 0.861975 -0.442757 -0.434495 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 10 11 12 15 18 19 20 30 31 35 38 39 40 43 48 49 50 N C N C C O C C N C C C C C O N C C O C O O -0.728324 0.450589 -0.151281 0.045516 0.141638 -0.813559 0.207443 0.117096 0.169492 0.234373 0.185037 0.209289 0.195635 0.242152 -0.262139 -0.375324 0.194205 0.224657 -0.271217 0.861975 -0.442757 -0.434495 0.00000 -9.76678945e+00 5.49956407e-01 -5.48793284e-01 3.22185922e+02 -1.31596643e+01 2.52823824e+02 -2.20888670e+00 7.34261297e+00 2.74219754e+02 -1342.2818 -11.9123 -0.0011 -0.0009 0.0006 1.9291 6.8081 23.5637 24.5778 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 -1342.2817 21.6804 23.5930 28.0312 31.2880 43.3957 48.9084 52.8333 57.8748 66.0591 73.1136 75.1079 92.7267 97.8698 106.1516 118.2199 122.2224 134.0297 140.7381 144.5542 150.6726 164.3944 170.4317 189.1899 235.0186 254.6588 255.4996 287.4018 288.4896 306.6516 315.1332 322.5162 329.7911 371.0018 379.5603 442.1862 451.8644 453.6552 479.6427 558.0266 560.1790 645.9379 657.1217 675.6166 690.0872 756.9555 778.8359 793.9578 800.3017 826.5575 834.9914 844.3583 897.3299 899.8662 919.8817 962.3864 975.6316 1010.8762 1016.6036 1027.8377 1040.7295 1049.3050 1068.1241 1068.4971 1077.2821 1086.4253 1088.6453 1099.1420 1114.8560 1136.3629 1155.2237 1165.8087 1170.7595 1190.7979 1217.0316 1226.9976 1230.8318 1234.1198 1239.0433 1249.6982 1255.3384 1283.1981 1285.1302 1290.5421 1303.8229 1311.9661 1316.3852 1334.4809 1349.3622 1360.0699 1366.5896 1370.9190 1377.0409 1382.2225 1428.4163 1432.8219 1435.5931 1450.7612 1461.5051 1465.8838 1466.8330 1468.3623 1470.5184 1470.7432 1479.4836 1490.6733 1491.0785 1498.7782 1500.1174 1503.8367 1514.6967 1520.2744 1523.0303 1523.7369 1536.5809 1649.2276 2415.9737 2906.0289 2933.8239 2960.3486 2993.7714 2998.2208 3029.2119 3041.5737 3049.2023 3063.1956 3082.5755 3083.7339 3084.4416 3088.0072 3089.3791 3154.8475 3195.6343 3200.2350 3201.4717 3205.3706 3205.7484 3210.7398 3218.8262 3220.7209 3249.0902 3385.1321 3800.6345 3814.8942 1.0687 6.6065 5.5940 5.5861 5.4037 5.6431 6.0390 3.1960 5.3654 6.0434 8.3539 4.9271 4.3578 6.1723 3.3763 4.7307 4.6742 6.7455 3.1885 2.5950 2.3103 2.6667 2.2527 3.7882 1.7494 1.4380 1.1921 1.1418 2.3787 1.2096 2.3831 1.0971 4.0790 2.1835 2.6037 3.0123 2.3259 3.9285 3.2830 3.8102 3.8326 12.8811 3.4929 12.8308 3.8061 1.2364 3.4911 1.1811 1.1909 1.1053 1.3365 1.3783 1.6289 3.1383 6.2445 2.5651 2.6647 1.8827 3.3838 2.7785 2.8163 5.2507 3.0832 2.7611 1.2020 1.5288 1.3055 1.5864 2.1643 2.1433 1.9265 3.4353 1.5268 1.5887 3.8528 1.2200 1.4362 1.4434 1.1417 1.1835 1.7881 1.3165 1.8678 1.6132 1.3100 1.7570 1.1236 1.1393 3.1080 1.2534 1.3123 1.3712 1.3246 15.0132 1.2952 1.1478 1.1675 1.4783 1.1171 1.0569 1.0391 1.5182 1.0379 1.0886 1.1320 1.0645 1.0660 1.2309 2.4125 1.0903 2.2955 1.2490 1.0813 1.0868 1.1853 1.2095 12.8690 1.0558 1.1001 1.0685 1.0600 1.0567 1.0602 1.1000 1.1000 1.0982 1.0328 1.0594 1.0351 1.0750 1.0548 1.1071 1.1080 1.1082 1.1084 1.1080 1.1083 1.1081 1.0912 1.0930 1.1044 1.0744 1.0667 1.0663 1.1345 0.0018 0.0018 0.0026 0.0031 0.0063 0.0085 0.0053 0.0106 0.0155 0.0263 0.0164 0.0221 0.0348 0.0224 0.0390 0.0411 0.0714 0.0372 0.0319 0.0309 0.0425 0.0386 0.0799 0.0569 0.0549 0.0459 0.0556 0.1166 0.0670 0.1394 0.0672 0.2614 0.1771 0.2210 0.3470 0.2798 0.4764 0.4450 0.6990 0.7086 3.1665 0.8887 3.4507 1.0679 0.4174 1.2477 0.4387 0.4494 0.4449 0.5490 0.5790 0.7728 1.4973 3.1132 1.3998 1.4944 1.1335 2.0604 1.7295 1.7973 3.4062 2.0725 1.8573 0.8219 1.0632 0.9116 1.1292 1.5849 1.6306 1.5148 2.7509 1.2330 1.3273 3.3623 1.0822 1.2820 1.2952 1.0327 1.0890 1.6602 1.2772 1.8175 1.5830 1.3121 1.7818 1.1472 1.1954 3.3342 1.3661 1.4440 1.5184 1.4799 16.8997 1.5570 1.3884 1.4176 1.8331 1.4058 1.3381 1.3173 1.9286 1.3224 1.3874 1.4599 1.3937 1.3964 1.6291 3.1987 1.4527 3.1030 1.7008 1.4777 1.4867 1.6488 1.9382 44.2567 5.2535 5.5788 5.5169 5.5973 5.5967 5.7318 5.9958 6.0260 6.0710 5.7820 5.9358 5.8022 6.0398 5.9317 6.4922 6.6668 6.6868 6.6932 6.7072 6.7104 6.7301 6.6612 6.6801 6.8690 7.2538 9.0784 9.1433 10178.7168 1.4710 5.0202 1.4788 2.1183 1.2218 6.1810 1.7613 1.0464 3.2895 1.0662 3.6571 2.4864 0.0692 4.2762 4.0797 2.6507 1.2871 28.6164 6.5191 45.6581 1.5223 6.3920 26.2929 72.3253 84.8679 13.1775 179.7104 22.8230 7.2180 22.2644 0.3155 8.0679 0.0347 0.9527 1.2574 1.0615 18.9755 0.1847 5.3957 14.5061 100.6711 2.7957 42.0147 30.5235 80.4695 15.3718 5.2703 2.8079 11.1816 55.4486 0.9406 174.4438 103.7141 18.1146 28.0401 31.9551 3.3968 261.2658 65.8819 45.1863 133.3518 137.6774 18.4300 0.0356 27.1115 0.5272 28.3445 169.2419 85.0803 18.9304 70.1044 0.1930 12.6425 105.9479 1.8463 52.7680 18.4930 15.3515 88.4931 2.6432 35.6859 0.6524 56.8929 0.5378 55.9180 8.9866 4.7302 12.0245 0.8525 8.5573 7.2347 9.3339 1.4772 4.0193 0.8572 0.6996 2.7407 0.0871 1.2582 0.7190 7.5174 1.7542 2.2950 6.1822 50.5146 33.8169 76.4978 1.9936 0.1089 90.4751 34.8107 5.7486 11.9318 47.9694 32.8960 1114.9615 193.3472 147.8114 123.0526 82.2710 87.2758 100.2844 25.9827 47.2859 120.5161 11.5662 16.0996 16.1280 81.5636 9.9437 11.2449 1.8397 3.0359 3.8307 2.0960 3.9438 2.9080 25.8503 2.1755 10.5890 233.6572 72.3050 74.0681 -0.01 0.00 0.00 0.01 -0.00 0.02 -0.01 0.01 0.01 0.02 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 0.01 -0.05 0.02 0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.02 -0.01 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