Gaussian 16 GINC-O0019 OSASU81 Checking optimization ES64L-G16RevA.03 12-Jun-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 21 21 29 29 301 (5D, 7F) def2TZVP 57 57 C1[X(C5H14NO)] C1[X(C5H14NO)] RM06L def2TZVP FOpt #p opt=(cartesian, maxcycle=300) freq scrf=(smd,solvent=ethanol) def2tzvp m06l 90.0596 1 1 AuxInfo=1/0/N:2,6,10,14,15,1,18/E:(1,2,3)/CRV:6.4/rA:21nN4CHHHCHHHCHHHCCHHOHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;s15;s15;s15;s18;/rC:-.7713,.0224,.0042;-2.0391,-.3662,-.6843;-1.941,-.1454,-1.7434;-2.8548,.2082,-.2555;-2.2076,-1.4287,-.5349;-.5828,1.4967,-.1509;-1.4624,1.9923,.2506;-.4757,1.7238,-1.208;.3054,1.7999,.3901;-.8872,-.3105,1.4525;-.0199,.0717,1.9811;-.957,-1.3891,1.5627;-1.7853,.1636,1.8376;.3558,-.757,-.6532;1.6981,-.7023,.013;.4084,-.3875,-1.6764;.0211,-1.7924,-.6764;2.2528,.5951,-.0858;2.3163,-1.4381,-.5138;1.6379,-1.0356,1.054;3.1227,.5753,.3273; g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.31213021/Gau-8183.inp" -scrdir="/tmp/slurmtmp.31213021/" nprocshared=28 mem=110GB chk=run.chk #p opt=(cartesian, maxcycle=300) freq scrf=(smd,solvent=ethanol) def2t 1/6=300,10=7,18=10,26=3,38=1/1,3 2/12=2,17=6,18=5,29=2,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/7=1,29=1/1,2,3,16 1/6=300,10=7,18=10,26=3/3(2) 2/29=1/2 99/12=1/99 2/29=1/2 3/5=44,7=101,11=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 7/7=1/1,2,3,16 1/6=300,18=10,26=3/3(-5) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1,12=1/99 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 16 1 1 1 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 2 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 336 A 301 A 469 336 362.6718202431 21 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. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000045 0.000989 0.000287 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.934597e-07 Optimization completed. -- Stationary point found. 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0.000000 1.494082 0.000000 2.109637 1.086336 0.000000 2.107796 1.085833 1.781508 0.000000 2.111769 1.086160 1.782805 1.782218 0.000000 1.494406 2.423955 2.660339 2.613985 3.368359 0.000000 2.102080 2.601693 2.962222 2.319022 3.588282 1.086418 0.000000 2.109862 2.662031 2.434702 2.977284 3.659377 1.086499 1.781290 0.000000 2.113740 3.367932 3.658224 3.596834 4.194702 1.083317 1.783686 1.780359 0.000000 1.490527 2.428031 3.369144 2.656518 2.635080 2.435022 2.660422 3.374237 2.646701 0.000000 2.115464 3.372384 4.196406 3.613490 3.656214 2.625475 2.960419 3.620440 2.371552 1.085262 0.000000 2.110830 2.695525 3.666758 3.075409 2.442456 3.377006 3.662010 4.195017 3.624734 1.086448 1.785229 0.000000 2.099855 2.589314 3.597620 2.350838 2.888349 2.679004 2.442694 3.663947 3.023921 1.086088 1.773620 1.781098 0.000000 1.519830 2.426747 2.614950 3.375984 2.652620 2.492514 3.417742 2.674599 2.762039 2.485610 2.787016 2.652026 3.411107 0.000000 2.573464 3.816435 4.078949 4.650682 4.010278 3.172510 4.159938 3.478745 2.888351 2.984834 2.724676 3.150049 4.026477 1.499480 0.000000 2.093837 2.641040 2.362854 3.608627 3.038228 2.619217 3.588406 2.336420 3.010973 3.387388 3.711037 3.655039 4.179008 1.089132 2.148532 0.000000 2.093893 2.505701 2.775105 3.528443 2.262650 3.385132 4.169348 3.590681 3.758034 2.748242 3.246285 2.476427 3.661778 1.088378 2.115559 1.767409 0.000000 3.079163 4.438755 4.569927 5.125009 4.918669 2.976254 3.983440 3.158791 2.338892 3.611976 3.116340 4.117989 4.493566 2.397663 1.414462 2.626265 3.321033 0.000000 3.454674 4.488624 4.616081 5.432964 4.524026 4.141301 5.160478 4.274950 3.917383 3.924364 3.736598 3.876759 4.991785 2.080170 1.096044 2.468906 2.328065 2.078775 0.000000 2.832924 4.121860 4.628879 4.842049 4.179396 3.577151 4.407372 4.147049 3.202580 2.657221 2.198602 2.667848 3.710838 2.153119 1.094733 3.063763 2.486103 2.082438 1.755090 0.000000 3.946282 5.343560 5.518035 6.017000 5.759530 3.848205 4.799625 4.077339 3.072561 4.257943 3.586725 4.693526 5.151584 3.223702 1.939237 3.508464 4.029031 0.963222 2.326317 2.308180 0.000000 C5H14NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:2,6,10,14,15,1,18/E:(1,2,3)/CRV:6.4/rA:21nN4CHHHCHHHCHHHCCHHOHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;s15;s15;s15;s18;/rC:-.7713,.0224,.0042;-2.0391,-.3662,-.6843;-1.941,-.1454,-1.7434;-2.8547,.2082,-.2555;-2.2076,-1.4287,-.5349;-.5828,1.4967,-.1509;-1.4624,1.9923,.2506;-.4757,1.7238,-1.208;.3054,1.7999,.3901;-.8872,-.3105,1.4524;-.0199,.0716,1.9811;-.957,-1.3891,1.5627;-1.7853,.1636,1.8376;.3558,-.757,-.6532;1.698,-.7023,.013;.4084,-.3875,-1.6764;.0211,-1.7924,-.6763;2.2528,.5951,-.0859;2.3163,-1.4381,-.5138;1.6379,-1.0356,1.054;3.1227,.5753,.3273; 4.0287317 1.7625001 1.6851078 -18.97581 -14.30947 -10.10855 -10.10652 -10.09593 -10.09580 -10.09202 -1.00979 -0.98462 -0.74818 -0.71149 -0.70830 -0.63719 -0.57382 -0.50540 -0.49602 -0.48082 -0.47597 -0.41972 -0.40745 -0.39592 -0.38357 -0.36779 -0.36680 -0.36612 -0.36327 -0.35958 -0.31625 -0.25202 0.02117 0.04890 0.05533 0.06671 0.06910 0.07299 0.08250 0.08837 0.10148 0.11000 0.11812 0.11854 0.12984 0.13675 0.14550 0.14913 0.15479 0.15798 0.17065 0.19420 0.21564 0.23983 0.24927 0.25774 0.26919 0.27953 0.28861 0.30530 0.31344 0.33144 0.33342 0.34761 0.35753 0.36589 0.37983 0.38903 0.39502 0.40022 0.40529 0.41705 0.41979 0.42399 0.43003 0.43426 0.43792 0.44254 0.45450 0.46443 0.47414 0.48802 0.50245 0.50932 0.51892 0.55204 0.58688 0.59859 0.64048 0.65201 0.67405 0.69372 0.70798 0.73583 0.76573 0.81171 0.82210 0.84247 0.84384 0.84885 0.85721 0.87219 0.88540 0.91486 0.92266 0.96424 0.97475 1.00244 1.02255 1.04615 1.05217 1.08606 1.11515 1.12689 1.13945 1.15881 1.17532 1.20545 1.21163 1.35009 1.36240 1.39085 1.40894 1.41393 1.43268 1.45050 1.47978 1.48323 1.50301 1.51038 1.51566 1.54232 1.54964 1.55755 1.56387 1.57496 1.58174 1.59131 1.60231 1.61306 1.62328 1.63046 1.65698 1.68016 1.70491 1.73286 1.76117 1.77860 1.80589 1.84263 1.88545 1.89551 1.91611 1.93635 1.96252 1.99984 2.06953 2.07939 2.08928 2.11119 2.12931 2.15974 2.16411 2.22368 2.23088 2.24414 2.25192 2.26260 2.26577 2.28206 2.28717 2.29954 2.34628 2.36520 2.39368 2.42164 2.42444 2.44000 2.44363 2.46647 2.47597 2.49379 2.51035 2.53558 2.54839 2.57764 2.59010 2.62154 2.63445 2.64431 2.65380 2.65683 2.65989 2.68964 2.69490 2.70941 2.75154 2.76489 2.79898 2.82680 2.85152 2.85917 2.88107 2.88739 2.92400 2.95167 2.95603 2.98798 3.01754 3.03984 3.06927 3.09024 3.11574 3.12719 3.15738 3.19340 3.20776 3.21716 3.25182 3.28038 3.29036 3.29858 3.31535 3.32340 3.34638 3.36843 3.39630 3.41316 3.42463 3.45999 3.46986 3.47553 3.49002 3.49773 3.50403 3.53352 3.54575 3.58385 3.59525 3.63204 3.66051 3.66726 3.67928 3.71273 3.75783 3.79732 3.81112 3.83037 3.83993 3.87930 3.90515 3.96134 3.99651 4.05650 4.13354 4.14999 4.17567 4.19088 4.21180 4.21770 4.24169 4.29138 4.31698 4.32397 4.34770 4.39703 4.42157 4.44055 4.49451 4.52509 4.63075 4.78670 4.90698 5.29608 5.31742 5.32819 5.35360 5.38050 5.38920 5.42155 5.43463 5.48637 5.51979 5.59199 5.76308 5.77542 5.83211 5.86443 5.89234 6.01145 6.09092 6.39337 6.60043 6.83791 6.87583 7.11801 7.29880 22.47946 22.50993 22.53339 22.54622 22.60939 32.68811 44.01239 1-A. -2.2563 -1.5448 0.8848 2.8741 -26.7907 -38.0874 -37.6627 -2.3490 2.7908 0.7539 7.3895 -3.9071 -3.4824 -2.3490 2.7908 0.7539 23.2534 0.2648 1.3178 -2.4510 -1.0018 8.5055 -2.4574 -0.2833 -0.1231 2.1249 -446.6952 -221.4324 -188.7102 9.9093 28.6693 2.7438 0.5651 1.6061 -2.8486 -132.8188 -128.6517 -72.0547 10.5721 -0.1922 0.4371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:2,6,10,14,15,1,18/E:(1,2,3)/CRV:6.4/rA:21nN4CHHHCHHHCHHHCCHHOHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;s15;s15;s15;s18;/rC:-.7713,.0224,.0042;-2.039,-.3661,-.6843;-1.9409,-.1452,-1.7434;-2.8547,.2082,-.2555;-2.2076,-1.4287,-.5352;-.5828,1.4967,-.1507;-1.4623,1.9922,.251;-.4759,1.7239,-1.2077;.3055,1.7998,.3901;-.8874,-.3106,1.4524;-.0201,.0715,1.9812;-.9572,-1.3892,1.5626;-1.7855,.1634,1.8375;.3558,-.757,-.6531;1.6981,-.7021,.013;.4084,-.3877,-1.6764;.0212,-1.7924,-.6761;2.2531,.5951,-.0866;2.3162,-1.4384,-.5134;1.6379,-1.0349,1.0542;3.1229,.5754,.3267; 0.000000 1.494077 0.000000 2.109625 1.086336 0.000000 2.107780 1.085834 1.781516 0.000000 2.111764 1.086162 1.782812 1.782226 0.000000 1.494392 2.423926 2.660275 2.613965 3.368335 0.000000 2.102057 2.601760 2.962299 2.319108 3.588336 1.086399 0.000000 2.109842 2.661897 2.434525 2.977120 3.659263 1.086473 1.781247 0.000000 2.113712 3.367893 3.658101 3.596845 4.194672 1.083294 1.783645 1.780317 0.000000 1.490530 2.428012 3.369126 2.656436 2.635095 2.434998 2.660265 3.374206 2.646782 0.000000 2.115471 3.372368 4.196394 3.613409 3.656227 2.625460 2.960202 3.620474 2.371665 1.085258 0.000000 2.110821 2.695508 3.666760 3.075327 2.442469 3.376978 3.661883 4.194990 3.624779 1.086449 1.785228 0.000000 2.099852 2.589262 3.597553 2.350709 2.888345 2.678980 2.442534 3.663842 3.024066 1.086087 1.773622 1.781097 0.000000 1.519817 2.426737 2.614990 3.375967 2.652556 2.492538 3.417748 2.674753 2.761954 2.485592 2.787030 2.651972 3.411083 0.000000 2.573473 3.816465 4.078961 4.650689 4.010340 3.172432 4.159804 3.478800 2.888137 2.984949 2.724807 3.150208 4.026575 1.499502 0.000000 2.093863 2.640956 2.362793 3.608605 3.038009 2.619406 3.588609 2.336769 3.011042 3.387411 3.711147 3.654966 4.179024 1.089139 2.148535 0.000000 2.093857 2.505769 2.775341 3.528454 2.262634 3.385148 4.169346 3.590866 3.757920 2.748065 3.246108 2.476170 3.661612 1.088378 2.115585 1.767421 0.000000 3.079430 4.438853 4.569783 5.125207 4.918783 2.976465 3.983661 3.158854 2.339152 3.612646 3.117245 4.118600 4.494250 2.397663 1.414453 2.626050 3.321011 0.000000 3.454636 4.488595 4.616173 5.432913 4.523891 4.141385 5.160472 4.275308 3.917346 3.924227 3.736495 3.876521 4.991662 2.080175 1.096041 2.469075 2.327905 2.078771 0.000000 2.832727 4.121854 4.628877 4.841916 4.179598 3.576645 4.406753 4.146734 3.201854 2.657096 2.198267 2.668048 3.710670 2.153128 1.094734 3.063757 2.486288 2.082451 1.755092 0.000000 3.946469 5.343639 5.517907 6.017146 5.759658 3.848281 4.799684 4.077342 3.072629 4.258515 3.587501 4.694105 5.152178 3.223714 1.939237 3.508326 4.029030 0.963221 2.326359 2.308184 0.000000 C5H14NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:2,6,10,14,15,1,18/E:(1,2,3)/CRV:6.4/rA:21nN4CHHHCHHHCHHHCCHHOHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;s15;s15;s15;s18;/rC:-.7713,.0224,.0042;-2.039,-.3657,-.6848;-1.9407,-.1443,-1.7437;-2.8547,.2084,-.2558;-2.2076,-1.4284,-.5361;-.5828,1.4968,-.15;-1.4623,1.9921,.2518;-.4757,1.7245,-1.2069;.3055,1.7996,.3911;-.8876,-.3113,1.4522;-.0204,.0705,1.9813;-.9575,-1.3899,1.5618;-1.7858,.1626,1.8374;.3558,-.7567,-.6534;1.698,-.7022,.013;.4086,-.3869,-1.6765;.0212,-1.7921,-.6769;2.2531,.5951,-.0859;2.3162,-1.4382,-.5137;1.6377,-1.0355,1.054;3.1229,.5752,.3275; 4.0288380 1.7623613 1.6849969 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= 335 335 335 335 335 MxSgAt= 21 MxSgA2= 21. 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= 335 335 335 335 335 MxSgAt= 21 MxSgA2= 21. 1 -8.87693551e-01 -6.07773667e-01 3.48117368e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 1 1 1 6 1 1 1 6 1 1 1 6 6 1 1 8 1 1 1 0.000080817 -0.000006998 -0.000068318 -0.000005235 -0.000007457 -0.000009718 0.000021801 -0.000001951 -0.000009221 0.000005118 0.000007387 -0.000007788 0.000006732 -0.000007417 0.000002092 0.000006040 0.000058934 -0.000053210 0.000094977 -0.000038911 -0.000050612 -0.000013225 -0.000030718 0.000121912 -0.000097234 -0.000036909 -0.000084987 -0.000035607 0.000047035 0.000054685 -0.000020835 0.000009027 -0.000006394 -0.000018080 0.000006413 -0.000002383 -0.000016161 0.000015907 -0.000021152 -0.000146107 -0.000020681 0.000035036 0.000160618 0.000067718 0.000084613 0.000025051 -0.000012214 -0.000014643 0.000008157 -0.000019915 0.000028958 0.000010256 -0.000067952 -0.000061715 -0.000030952 -0.000030794 0.000039047 -0.000027110 0.000043609 0.000041340 -0.000009022 0.000025889 -0.000017541 0.000160618 0.000049483 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -328.850599861333 -328.850599861333 -0.000000000001 -328.850599861 2 3.273287748052e+02 -1.479053902122e+03 4.602055508613e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763711607 LenY= 14763598270 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 /usr/local/gaussian/g16a03/g16/l716.exe) PT11264.600S 2024-06-12T03:03:14.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C H H H C H H H C H H H C C H H O H H H 0.103997 -0.138842 0.126821 0.123213 0.125913 -0.161925 0.120114 0.126831 0.130572 -0.182118 0.132924 0.133952 0.128051 -0.024681 0.112674 0.117764 0.116360 -0.614417 0.064087 0.080272 0.378437 1.00000 -18.97581 -14.30947 -10.10855 -10.10652 -10.09593 -10.09580 -10.09201 -1.00979 -0.98463 -0.74818 -0.71149 -0.70830 -0.63719 -0.57382 -0.50540 -0.49603 -0.48082 -0.47597 -0.41971 -0.40745 -0.39593 -0.38357 -0.36779 -0.36680 -0.36612 -0.36327 -0.35958 -0.31625 -0.25201 0.02117 0.04889 0.05533 0.06671 0.06910 0.07300 0.08250 0.08837 0.10148 0.10999 0.11813 0.11855 0.12985 0.13674 0.14550 0.14915 0.15478 0.15799 0.17065 0.19419 0.21564 0.23983 0.24926 0.25775 0.26920 0.27953 0.28863 0.30530 0.31345 0.33145 0.33342 0.34763 0.35753 0.36587 0.37982 0.38904 0.39501 0.40021 0.40529 0.41704 0.41980 0.42398 0.43004 0.43426 0.43792 0.44253 0.45452 0.46443 0.47415 0.48802 0.50244 0.50933 0.51890 0.55204 0.58688 0.59858 0.64048 0.65202 0.67406 0.69372 0.70797 0.73583 0.76570 0.81168 0.82210 0.84248 0.84382 0.84888 0.85721 0.87221 0.88539 0.91488 0.92268 0.96421 0.97475 1.00244 1.02256 1.04616 1.05214 1.08602 1.11517 1.12686 1.13944 1.15880 1.17531 1.20545 1.21163 1.35006 1.36240 1.39088 1.40893 1.41393 1.43267 1.45053 1.47978 1.48322 1.50298 1.51039 1.51565 1.54232 1.54963 1.55757 1.56386 1.57496 1.58175 1.59130 1.60231 1.61306 1.62330 1.63044 1.65698 1.68015 1.70490 1.73289 1.76118 1.77856 1.80589 1.84262 1.88546 1.89551 1.91608 1.93637 1.96252 1.99982 2.06953 2.07937 2.08928 2.11121 2.12932 2.15977 2.16414 2.22367 2.23089 2.24413 2.25192 2.26261 2.26582 2.28205 2.28715 2.29954 2.34629 2.36524 2.39370 2.42164 2.42444 2.43998 2.44361 2.46644 2.47592 2.49379 2.51035 2.53557 2.54838 2.57767 2.59012 2.62156 2.63442 2.64435 2.65382 2.65686 2.65990 2.68961 2.69491 2.70942 2.75155 2.76489 2.79897 2.82680 2.85151 2.85919 2.88112 2.88739 2.92399 2.95171 2.95604 2.98798 3.01756 3.03982 3.06921 3.09020 3.11574 3.12720 3.15738 3.19336 3.20775 3.21712 3.25181 3.28040 3.29038 3.29859 3.31537 3.32337 3.34644 3.36845 3.39629 3.41313 3.42465 3.46003 3.46987 3.47555 3.49004 3.49772 3.50400 3.53350 3.54578 3.58387 3.59525 3.63204 3.66052 3.66726 3.67932 3.71272 3.75784 3.79733 3.81107 3.83035 3.83994 3.87929 3.90515 3.96132 3.99653 4.05654 4.13358 4.14996 4.17569 4.19089 4.21177 4.21771 4.24170 4.29141 4.31699 4.32400 4.34772 4.39705 4.42157 4.44059 4.49451 4.52511 4.63076 4.78671 4.90696 5.29611 5.31743 5.32820 5.35359 5.38051 5.38922 5.42157 5.43461 5.48637 5.51980 5.59199 5.76309 5.77540 5.83213 5.86443 5.89235 6.01146 6.09091 6.39339 6.60040 6.83789 6.87585 7.11800 7.29881 22.47950 22.50992 22.53347 22.54620 22.60937 32.68813 44.01233 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 N C H H H C H H H C H H H C C H H O H H H 0.103979 -0.138832 0.126823 0.123211 0.125910 -0.161888 0.120113 0.126823 0.130549 -0.182112 0.132928 0.133945 0.128052 -0.024645 0.112644 0.117759 0.116366 -0.614423 0.064078 0.080282 0.378438 1.00000 -8.88014273e-01 -6.07772870e-01 3.48242545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2571 -1.5448 0.8851 2.8748 -26.7921 -38.0876 -37.6622 -2.3501 2.7922 0.7538 7.3886 -3.9070 -3.4816 -2.3501 2.7922 0.7538 23.2501 0.2651 1.3174 -2.4523 -1.0043 8.5107 -2.4580 -0.2834 -0.1229 2.1255 -446.7428 -221.4226 -188.7140 9.8964 28.6864 2.7425 0.5713 1.6084 -2.8546 -132.8337 -128.6519 -72.0515 10.5723 -0.1920 0.4379 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(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 -328.8505999 3.921E-9 4.508E-5 5.4939363,-2.9043182,-2.5896181,-1.7459265,2.0755653,0.5609132 C01 [X(C5H14N1O1)] -0.887945 -0.607629 0.34867 0.000073465 -0.000006185 -0.000063094 -0.000005873 -0.000008256 -0.000011056 0.000020618 -0.000003128 -0.000009154 0.000005023 0.000007103 -0.000008487 0.000005148 -0.000006817 0.000002353 0.000006650 0.000045275 -0.000050411 0.000085198 -0.000033570 -0.000046668 -0.000010649 -0.000028258 0.000106025 -0.000083368 -0.000032613 -0.000075205 -0.000033722 0.000047088 0.000050605 -0.000021167 0.000009872 -0.000004187 -0.000017479 0.000007200 -0.000000560 -0.000015955 0.000015168 -0.000020564 -0.000134624 -0.000020488 0.000036624 0.000146755 0.000061990 0.000077243 0.000022718 -0.000012427 -0.000012098 0.000008524 -0.000019396 0.000028015 0.000007333 -0.000061275 -0.000060564 -0.000027498 -0.000030058 0.000038778 -0.000023032 0.000043441 0.000039375 -0.000008064 0.000025333 -0.000016968 90.0596 AuxInfo=1/0/N:2,6,10,14,15,1,18/E:(1,2,3)/CRV:6.4/rA:21nN4CHHHCHHHCHHHCCHHOHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;s15;s15;s15;s18;/rC:-.7713,.0224,.0042;-2.039,-.3661,-.6843;-1.9409,-.1452,-1.7434;-2.8547,.2082,-.2555;-2.2076,-1.4287,-.5352;-.5828,1.4967,-.1507;-1.4623,1.9922,.251;-.4759,1.7239,-1.2077;.3055,1.7998,.3901;-.8874,-.3106,1.4524;-.0201,.0715,1.9812;-.9572,-1.3892,1.5626;-1.7855,.1634,1.8375;.3558,-.757,-.6531;1.6981,-.7021,.013;.4084,-.3877,-1.6764;.0212,-1.7924,-.6761;2.2531,.5951,-.0866;2.3162,-1.4384,-.5134;1.6379,-1.0349,1.0542;3.1229,.5754,.3267; Gaussian 16 GINC-O0019 OSASU81 Checking optimization ES64L-G16RevA.03 57 C1[X(C5H14NO)] 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 90.0596 AuxInfo=1/0/N:2,6,10,14,15,1,18/E:(1,2,3)/CRV:6.4/rA:21nN4CHHHCHHHCHHHCCHHOHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;s15;s15;s15;s18;/rC:-.7713,.0224,.0042;-2.039,-.3661,-.6843;-1.9409,-.1452,-1.7434;-2.8547,.2082,-.2555;-2.2076,-1.4287,-.5352;-.5828,1.4967,-.1507;-1.4623,1.9922,.251;-.4759,1.7239,-1.2077;.3055,1.7998,.3901;-.8874,-.3106,1.4524;-.0201,.0715,1.9812;-.9572,-1.3892,1.5626;-1.7855,.1634,1.8375;.3558,-.757,-.6531;1.6981,-.7021,.013;.4084,-.3877,-1.6764;.0212,-1.7924,-.6761;2.2531,.5951,-.0866;2.3162,-1.4384,-.5134;1.6379,-1.0349,1.0542;3.1229,.5754,.3267; Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 16 1 1 1 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 2 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. Berny optimization. local minimum 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. 0.00003 0.00173 0.00321 0.00331 0.00340 0.00565 0.00830 0.00985 0.01227 0.01522 0.01589 0.01948 0.02582 0.04850 0.05601 0.05759 0.06496 0.06558 0.06673 0.06691 0.06897 0.07437 0.07705 0.07739 0.10150 0.10500 0.10531 0.10667 0.10821 0.12063 0.12512 0.12700 0.15072 0.16623 0.19428 0.19689 0.21992 0.25949 0.34858 0.42575 0.42774 0.49580 0.60233 0.64315 0.67373 0.68299 0.72094 0.79437 0.80552 0.83666 0.85191 0.89135 0.90837 0.92995 0.93907 0.94790 1.07937 Angle between NR and scaled steps= 3.37 degrees. Angle between quadratic step and forces= 76.92 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000045 0.144958 0.037550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.210184e-05 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 336 A 301 A 301 469 336 29 29 362.6689963428 21 21 21 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 1.494077 0.000000 2.109625 1.086336 0.000000 2.107780 1.085834 1.781516 0.000000 2.111764 1.086162 1.782812 1.782226 0.000000 1.494392 2.423926 2.660275 2.613965 3.368335 0.000000 2.102057 2.601760 2.962299 2.319108 3.588336 1.086399 0.000000 2.109842 2.661897 2.434525 2.977120 3.659263 1.086473 1.781247 0.000000 2.113712 3.367893 3.658101 3.596845 4.194672 1.083294 1.783645 1.780317 0.000000 1.490530 2.428012 3.369126 2.656436 2.635095 2.434998 2.660265 3.374206 2.646782 0.000000 2.115471 3.372368 4.196394 3.613409 3.656227 2.625460 2.960202 3.620474 2.371665 1.085258 0.000000 2.110821 2.695508 3.666760 3.075327 2.442469 3.376978 3.661883 4.194990 3.624779 1.086449 1.785228 0.000000 2.099852 2.589262 3.597553 2.350709 2.888345 2.678980 2.442534 3.663842 3.024066 1.086087 1.773622 1.781097 0.000000 1.519817 2.426737 2.614990 3.375967 2.652556 2.492538 3.417748 2.674753 2.761954 2.485592 2.787030 2.651972 3.411083 0.000000 2.573473 3.816465 4.078961 4.650689 4.010340 3.172432 4.159804 3.478800 2.888137 2.984949 2.724807 3.150208 4.026575 1.499502 0.000000 2.093863 2.640956 2.362793 3.608605 3.038009 2.619406 3.588609 2.336769 3.011042 3.387411 3.711147 3.654966 4.179024 1.089139 2.148535 0.000000 2.093857 2.505769 2.775341 3.528454 2.262634 3.385148 4.169346 3.590866 3.757920 2.748065 3.246108 2.476170 3.661612 1.088378 2.115585 1.767421 0.000000 3.079430 4.438853 4.569783 5.125207 4.918783 2.976465 3.983661 3.158854 2.339152 3.612646 3.117245 4.118600 4.494250 2.397663 1.414453 2.626050 3.321011 0.000000 3.454636 4.488595 4.616173 5.432913 4.523891 4.141385 5.160472 4.275308 3.917346 3.924227 3.736495 3.876521 4.991662 2.080175 1.096041 2.469075 2.327905 2.078771 0.000000 2.832727 4.121854 4.628877 4.841916 4.179598 3.576645 4.406753 4.146734 3.201854 2.657096 2.198267 2.668048 3.710670 2.153128 1.094734 3.063757 2.486288 2.082451 1.755092 0.000000 3.946469 5.343639 5.517907 6.017146 5.759658 3.848281 4.799684 4.077342 3.072629 4.258515 3.587501 4.694105 5.152178 3.223714 1.939237 3.508326 4.029030 0.963221 2.326359 2.308184 0.000000 C5H14NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:2,6,10,14,15,1,18/E:(1,2,3)/CRV:6.4/rA:21nN4CHHHCHHHCHHHCCHHOHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;s15;s15;s15;s18;/rC:-.7713,.0224,.0042;-2.039,-.3657,-.6848;-1.9407,-.1443,-1.7437;-2.8547,.2084,-.2558;-2.2076,-1.4284,-.5361;-.5828,1.4968,-.15;-1.4623,1.9921,.2518;-.4757,1.7245,-1.2069;.3055,1.7996,.3911;-.8876,-.3113,1.4522;-.0204,.0705,1.9813;-.9575,-1.3899,1.5618;-1.7858,.1626,1.8374;.3558,-.7567,-.6534;1.698,-.7022,.013;.4086,-.3869,-1.6765;.0212,-1.7921,-.6769;2.2531,.5951,-.0859;2.3162,-1.4382,-.5137;1.6377,-1.0355,1.054;3.1229,.5752,.3275; 4.0288380 1.7623613 1.6849969 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= 335 335 335 335 335 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -328.850599861337 -328.850599861 1 3.273287722459e+02 -1.479053890926e+03 4.602055422245e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763711607 LenY= 14763598270 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6273 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=1065199835. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45451 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.20D-14 1.52D-09 XBig12= 4.85D+01 1.39D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.20D-14 1.52D-09 XBig12= 2.80D+00 1.79D-01. 63 vectors produced by pass 2 Test12= 1.20D-14 1.52D-09 XBig12= 4.10D-02 1.75D-02. 63 vectors produced by pass 3 Test12= 1.20D-14 1.52D-09 XBig12= 2.18D-04 1.39D-03. 63 vectors produced by pass 4 Test12= 1.20D-14 1.52D-09 XBig12= 7.34D-07 6.29D-05. 60 vectors produced by pass 5 Test12= 1.20D-14 1.52D-09 XBig12= 1.33D-09 2.69D-06. 14 vectors produced by pass 6 Test12= 1.20D-14 1.52D-09 XBig12= 2.16D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 1.20D-14 1.52D-09 XBig12= 3.98D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.53D-15 Solved reduced A of dimension 392 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.339 -0.531 92.313 0.487 -0.016 89.029 103.824 -0.324 103.211 0.081 -0.189 99.382 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT6572.900S 2024-06-12T03:07:14.000 -18.97581 -14.30947 -10.10855 -10.10652 -10.09593 -10.09580 -10.09201 -1.00979 -0.98463 -0.74818 -0.71149 -0.70830 -0.63719 -0.57382 -0.50540 -0.49603 -0.48082 -0.47597 -0.41971 -0.40745 -0.39593 -0.38357 -0.36779 -0.36680 -0.36612 -0.36327 -0.35958 -0.31625 -0.25201 0.02117 0.04889 0.05533 0.06671 0.06910 0.07300 0.08250 0.08837 0.10148 0.10999 0.11813 0.11855 0.12985 0.13674 0.14550 0.14915 0.15478 0.15799 0.17065 0.19419 0.21564 0.23983 0.24926 0.25775 0.26920 0.27953 0.28863 0.30530 0.31344 0.33145 0.33342 0.34763 0.35753 0.36587 0.37982 0.38904 0.39501 0.40021 0.40529 0.41704 0.41980 0.42398 0.43004 0.43426 0.43792 0.44253 0.45452 0.46443 0.47415 0.48802 0.50244 0.50933 0.51890 0.55204 0.58688 0.59858 0.64048 0.65202 0.67406 0.69372 0.70797 0.73583 0.76570 0.81168 0.82210 0.84248 0.84382 0.84888 0.85721 0.87221 0.88539 0.91488 0.92268 0.96421 0.97475 1.00244 1.02256 1.04616 1.05214 1.08602 1.11517 1.12686 1.13944 1.15880 1.17531 1.20545 1.21163 1.35006 1.36240 1.39088 1.40893 1.41393 1.43267 1.45053 1.47978 1.48322 1.50298 1.51039 1.51565 1.54232 1.54963 1.55757 1.56386 1.57496 1.58175 1.59130 1.60231 1.61306 1.62330 1.63044 1.65698 1.68015 1.70490 1.73289 1.76118 1.77856 1.80589 1.84262 1.88546 1.89551 1.91608 1.93637 1.96252 1.99982 2.06953 2.07937 2.08928 2.11121 2.12932 2.15977 2.16414 2.22367 2.23089 2.24413 2.25192 2.26261 2.26582 2.28205 2.28715 2.29954 2.34629 2.36524 2.39370 2.42164 2.42444 2.43998 2.44361 2.46644 2.47592 2.49379 2.51035 2.53557 2.54838 2.57767 2.59012 2.62156 2.63442 2.64435 2.65382 2.65686 2.65990 2.68961 2.69491 2.70942 2.75155 2.76489 2.79897 2.82680 2.85151 2.85919 2.88111 2.88739 2.92399 2.95171 2.95604 2.98798 3.01756 3.03982 3.06921 3.09020 3.11574 3.12720 3.15738 3.19336 3.20775 3.21712 3.25181 3.28040 3.29038 3.29859 3.31537 3.32337 3.34644 3.36845 3.39629 3.41313 3.42465 3.46003 3.46987 3.47555 3.49004 3.49772 3.50400 3.53350 3.54578 3.58387 3.59525 3.63204 3.66052 3.66726 3.67932 3.71272 3.75784 3.79733 3.81107 3.83035 3.83994 3.87929 3.90515 3.96132 3.99653 4.05654 4.13358 4.14996 4.17569 4.19089 4.21177 4.21771 4.24170 4.29141 4.31699 4.32400 4.34772 4.39705 4.42157 4.44059 4.49451 4.52511 4.63076 4.78671 4.90696 5.29611 5.31743 5.32820 5.35359 5.38051 5.38922 5.42157 5.43461 5.48637 5.51980 5.59199 5.76309 5.77540 5.83213 5.86443 5.89235 6.01146 6.09091 6.39339 6.60041 6.83789 6.87585 7.11800 7.29881 22.47950 22.50992 22.53347 22.54619 22.60937 32.68813 44.01233 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 N C H H H C H H H C H H H C C H H O H H H 0.103979 -0.138832 0.126823 0.123211 0.125910 -0.161888 0.120113 0.126823 0.130549 -0.182112 0.132928 0.133945 0.128052 -0.024646 0.112643 0.117759 0.116366 -0.614422 0.064078 0.080282 0.378438 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 10 14 15 18 N C C C C C O 0.103979 0.237112 0.215597 0.212813 0.209480 0.257004 -0.235984 1.00000 -8.88014478e-01 -6.07771109e-01 3.48241962e-01 9.63389636e+01 -5.30596054e-01 9.23129884e+01 4.86771179e-01 -1.58237863e-02 8.90293614e+01 -54.2365 -24.6986 -0.0009 -0.0001 0.0006 11.3830 43.9548 165.8569 238.6201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8229 165.7641 238.5190 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0.100000e+01 0.000000 0.000000 0.417520e+08 7.620677 17.547258 0.250918e+06 5.399531 12.432880 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2571 -1.5448 0.8851 2.8748 -26.7920 -38.0876 -37.6622 -2.3501 2.7922 0.7538 7.3886 -3.9070 -3.4816 -2.3501 2.7922 0.7538 23.2501 0.2651 1.3174 -2.4523 -1.0043 8.5106 -2.4580 -0.2834 -0.1229 2.1255 -446.7428 -221.4225 -188.7139 9.8964 28.6863 2.7425 0.5713 1.6084 -2.8546 -132.8336 -128.6519 -72.0515 10.5723 -0.1920 0.4378 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