Gaussian 16 30-Sep-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 73 73 672 (5D, 7F) 6-311+G(2d,p) 120 C1[X(C18H22O2)] RmPW1PW91 6-311+G(2d,p) SP #p nmr=giao mPW1PW91/6-311+G(2d,p) scrf=(solvent=chloroform) 248.1914 0 1 AuxInfo=1/0/N:35,39,6,17,5,20,1,15,4,19,11,24,29,33,2,14,3,16,27,32/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:42nC3C3C3C3C3C3HHHHCHHC3C3C3C3HC3C3HHHCHHOHCHHOCHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s11;s11;s14;s14;s15;s15;s16;s17s19;s17;s19;s20;s3;s24;s24;s24;s27;s16;s29;s29;s29;s32;s33;s33;s35;s35;s35;s33;s39;s39;s39;/rC:1.0913,-1.7468,-1.1017;1.1882,-1.2433,.2025;2.3946,-.623,.6001;3.4522,-.5335,-.3169;3.3464,-1.048,-1.6103;2.1549,-1.6575,-2.0031;.1659,-2.2153,-1.4223;4.3741,-.0475,-.0068;4.1811,-.9679,-2.3006;2.0475,-2.0603,-3.0064;.0292,-1.4254,1.1864;.1674,-.7465,2.0286;.0954,-2.443,1.5954;-1.3631,-1.2479,.6035;-2.0494,-2.3741,.1259;-2.0083,.0103,.5426;-3.3299,-2.2804,-.4245;-1.5719,-3.3485,.1984;-3.2961,.0898,-.0072;-3.9586,-1.0379,-.4965;-3.8324,-3.1738,-.7844;-3.7937,1.0563,-.0397;-4.956,-.9463,-.9164;2.5938,-.0433,1.9883;2.4471,-.8155,2.755;3.6321,.3031,2.0789;1.7045,1.026,2.3193;1.3282,1.4126,1.5084;-1.3825,1.2724,1.1091;-2.1479,2.0559,1.1727;-1.0081,1.0998,2.1215;-.2406,1.7544,.3862;-.4996,2.3481,-.9038;-1.208,1.703,-1.4431;-1.0924,3.7523,-.7581;-.3957,4.4045,-.2206;-1.2795,4.1856,-1.7468;-2.0437,3.7475,-.2172;.8293,2.3617,-1.6502;1.2322,1.3507,-1.7463;.6955,2.7816,-2.6527;1.5608,2.9791,-1.1168; g16 Output=6_memb_NMR_SP_Opt26.log nprocshared=64 mem=32GB #p nmr=giao mPW1PW91/6-311+G(2d,p) scrf=(solvent=chloroform) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,72=7,74=-7/1,2,3,8 4//1 5/5=2,38=5,53=7/2 8/6=1,10=90,11=11/1 10/13=100,45=16/2 6/7=2,8=2,9=2,10=2,28=1/1 99/9=1/99 6-membered Ring *REMEMBER TO FILTER BY DELTA G NOT ELECTRONIC ENERGY 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 12 12 12 12 12 12 1 1 1 1 12 1 1 12 12 12 12 1 12 12 1 1 1 12 1 1 16 1 12 1 1 16 12 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 1 1 0 0 0 0 1 0 0 1 1 1 0 1 1 0 1 0 1 1 0 0 1 0 1 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 -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 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) 0.10000e-02 0.10000e-05 F 712 A 672 A 1016 712 1595.0000102797 42 1.00e+00 60 F IExCor= 908 DFT=T Ex+Corr=mPW1PW91 ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 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 NBasis= 672 RedAO= T EigKep= 1.02D-06 NBF= 672 NBsUse= 669 1.00D-06 EigRej= 6.97D-07 NBFU= 669 PCM UFF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 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 0 248.1914 AuxInfo=1/0/N:35,39,6,17,5,20,1,15,4,19,11,24,29,33,2,14,3,16,27,32/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:42nC3C3C3C3C3C3HHHHCHHC3C3C3C3HC3C3HHHCHHOHCHHOCHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s11;s11;s14;s14;s15;s15;s16;s17s19;s17;s19;s20;s3;s24;s24;s24;s27;s16;s29;s29;s29;s32;s33;s33;s35;s35;s35;s33;s39;s39;s39;/rC:1.0913,-1.7468,-1.1017;1.1882,-1.2433,.2025;2.3946,-.623,.6001;3.4522,-.5335,-.3169;3.3464,-1.048,-1.6103;2.1549,-1.6575,-2.0031;.1659,-2.2153,-1.4223;4.3741,-.0475,-.0068;4.1811,-.9679,-2.3006;2.0475,-2.0603,-3.0064;.0292,-1.4254,1.1863;.1674,-.7465,2.0286;.0954,-2.443,1.5954;-1.3631,-1.2479,.6035;-2.0494,-2.3741,.1259;-2.0083,.0103,.5426;-3.3299,-2.2804,-.4246;-1.5719,-3.3485,.1984;-3.2961,.0898,-.0072;-3.9586,-1.038,-.4965;-3.8324,-3.1738,-.7844;-3.7937,1.0563,-.0397;-4.956,-.9463,-.9165;2.5938,-.0433,1.9883;2.4471,-.8155,2.755;3.6321,.3031,2.0788;1.7045,1.0261,2.3193;1.3282,1.4126,1.5083;-1.3825,1.2724,1.1091;-2.1479,2.0559,1.1727;-1.0081,1.0998,2.1215;-.2406,1.7544,.3862;-.4996,2.3481,-.9037;-1.2079,1.703,-1.4431;-1.0924,3.7523,-.7581;-.3956,4.4045,-.2206;-1.2795,4.1856,-1.7468;-2.0437,3.7475,-.2172;.8293,2.3617,-1.6502;1.2322,1.3507,-1.7463;.6955,2.7816,-2.6527;1.5608,2.9791,-1.1168; 0.000000 1.401321 0.000000 2.420317 1.413634 0.000000 2.768039 2.428769 1.402563 0.000000 2.415071 2.825178 2.443795 1.395994 0.000000 1.397070 2.443431 2.811461 2.406182 1.394797 0.000000 1.085619 2.151721 3.404862 3.853585 3.393122 2.145790 0.000000 3.855355 3.409338 2.148901 1.087356 2.151390 3.391525 4.940882 0.000000 3.404589 3.911312 3.424107 2.157619 1.086164 2.160923 4.295235 2.479146 0.000000 2.154253 3.420937 3.897882 3.396756 2.158943 1.086498 2.464521 4.296791 2.498715 0.000000 2.542890 1.531219 2.565761 3.843453 4.355140 3.839903 2.729054 4.711778 5.441193 4.696388 0.000000 3.413620 2.150281 2.648865 4.041814 4.841288 4.586331 3.750515 4.725231 5.907689 5.532853 1.090637 0.000000 2.958157 2.138697 3.096746 4.309428 4.774029 4.219931 3.027160 5.158789 5.835068 5.013415 1.098718 1.752420 0.000000 3.029869 2.582623 3.809328 4.954174 5.207618 4.397459 2.716139 5.893104 6.264949 5.032229 1.519737 2.150541 2.130585 0.000000 3.429931 3.430339 4.800149 5.818228 5.821313 4.766800 2.707397 6.833233 6.832635 5.166726 2.518966 3.344242 2.600868 1.402715 0.000000 3.924080 3.450357 4.448642 5.554388 5.867492 5.156931 3.679840 6.406306 6.881089 5.773441 2.574282 2.741288 3.398885 1.415256 2.420873 0.000000 4.504447 4.677876 6.047134 7.004294 6.891852 5.741313 3.636009 8.031987 7.852225 5.969200 3.822238 4.538976 3.979892 2.447744 1.396939 2.815874 0.000000 3.368700 3.471412 4.829494 5.782017 5.723054 4.647058 2.632680 6.804017 6.708918 5.003069 2.690354 3.625717 2.356215 2.149539 1.087540 3.404476 2.149304 0.000000 4.880535 4.682928 5.767234 6.784019 6.927217 6.062100 4.393298 7.671417 7.892159 6.494005 3.844145 4.103582 4.526047 2.428708 2.764515 1.402451 2.406868 3.851858 0.000000 5.135147 5.198124 6.460533 7.430080 7.389385 6.326758 4.388013 8.405654 8.337501 6.589247 4.345616 4.846144 4.773373 2.826792 2.411978 2.445827 1.394301 3.393793 1.396471 0.000000 5.136055 5.468751 6.870182 7.762372 7.532295 6.295355 4.160758 8.816183 8.448693 6.383612 4.674616 5.459213 4.650248 3.425304 2.155672 3.902081 1.086315 2.471012 3.397423 2.158850 0.000000 5.731371 5.492433 6.444033 7.423432 7.607620 6.826802 5.319180 8.242178 8.532686 7.254984 4.719850 4.818600 5.481266 3.410456 3.852016 2.149678 3.390710 4.939227 1.087650 2.149837 4.295333 0.000000 6.102815 6.252325 7.512414 8.439603 8.331914 7.228460 5.300935 9.417341 9.241333 7.393101 5.431680 5.912918 5.836616 3.912823 3.401952 3.425289 2.160068 4.297150 2.157672 1.086074 2.498350 2.475865 0.000000 3.835029 2.569969 1.517475 2.508155 3.811218 4.327738 4.716411 2.673927 4.665742 5.414230 3.021702 2.526537 3.486405 4.361815 5.519135 4.824115 6.776194 5.610866 6.220105 7.077930 7.667023 6.791337 8.139525 0.000000 4.192781 2.878041 2.164102 3.244387 4.462981 4.840830 4.961173 3.454075 5.346888 5.907886 2.946006 2.393581 3.086075 4.396956 5.436924 5.042514 6.754943 5.394923 6.436814 7.187092 7.584210 7.089558 8.264499 1.098032 0.000000 4.557840 3.447429 2.139071 2.543950 3.939116 4.763229 5.533109 2.241263 4.593094 5.827232 4.094596 3.620557 4.503709 5.434546 6.577373 5.853235 7.836563 6.629712 7.238558 8.127107 8.718124 7.758807 9.180875 1.098341 1.764309 0.000000 4.446080 3.145982 2.480116 3.526394 4.736916 5.107509 5.183921 3.699949 5.608237 6.164896 3.178059 2.364126 3.891988 4.186265 5.519445 4.239514 6.618669 5.862630 5.594168 6.652779 7.611074 5.983025 7.663049 1.429597 2.032850 2.072695 0.000000 4.104879 2.962834 2.470954 3.410237 4.455682 4.736937 4.806347 3.702039 5.321066 5.741187 3.137726 2.505913 4.048797 3.890961 5.259137 3.745840 6.250760 5.726680 5.042834 6.162335 7.274788 5.362598 7.136843 1.987845 2.787516 2.620020 0.973965 0.000000 4.485842 3.709347 4.256570 5.354312 5.928032 5.548230 4.579255 6.010507 6.899184 6.309479 3.045808 2.706203 4.027982 2.570552 3.835165 1.518389 4.332061 4.713620 2.511242 3.814683 5.418075 2.679654 4.668524 4.279568 4.661943 5.198693 3.324888 2.743519 0.000000 5.488669 4.791193 5.304601 6.346982 6.896800 6.510622 5.507323 6.953565 7.827067 7.211750 4.106014 3.734511 5.044895 3.443086 4.553075 2.145014 4.769878 5.521675 2.564369 3.954320 5.832419 2.275497 4.611175 5.249291 5.644654 6.107529 4.149251 3.551001 1.097150 0.000000 4.785371 3.741239 4.106289 5.339253 6.123807 5.883835 4.992701 5.900396 7.124514 6.754191 2.885720 2.190743 3.747798 2.818178 4.139450 2.163434 4.826906 4.878957 3.284225 4.486567 5.889332 3.525976 5.385292 3.781287 4.001005 4.708348 2.720856 2.435611 1.093110 1.764494 0.000000 4.030689 3.325887 3.555611 4.400621 4.970515 4.805002 4.381158 4.969638 5.846499 5.594424 3.290042 3.019681 4.381020 3.212598 4.514909 2.488223 5.145944 5.277100 3.501635 4.732830 6.209515 3.645998 5.587955 3.719156 4.408987 4.468721 2.837385 1.958873 1.434873 2.084962 2.007205 0.000000 4.397537 4.119504 4.411974 4.925891 5.179206 4.929414 4.640684 5.504259 5.903886 5.508426 4.345965 4.315094 5.436383 3.993497 5.075551 3.135838 5.446356 5.900494 3.704564 4.857497 6.450759 3.642283 5.541831 4.863287 5.663704 5.490824 4.122356 3.167692 2.447103 2.667162 3.311961 1.443450 0.000000 4.159844 4.138858 4.750117 5.290258 5.323313 4.786926 4.152201 6.023855 6.075394 5.215763 4.269859 4.465946 5.302910 3.594485 4.448937 2.729329 4.626855 5.324015 3.004135 3.996874 5.577164 3.012326 4.619949 5.410834 6.109512 6.147375 4.805857 3.902237 2.594226 2.801894 3.620860 2.069993 1.099421 0.000000 5.926822 5.574942 5.757375 6.262242 6.593321 6.431209 6.134890 6.699694 7.243564 6.978571 5.643407 5.439887 6.732913 5.189345 6.263470 4.066206 6.442959 7.181039 4.339883 5.588419 7.448458 3.883541 6.085189 5.961293 6.762731 6.501256 4.972468 4.058376 3.117853 2.778498 3.916039 2.454928 1.531188 2.163883 0.000000 6.389522 5.880887 5.808141 6.260849 6.757473 6.813928 6.751361 6.528130 7.357670 7.451392 6.012312 5.648765 7.101207 5.793469 6.986048 4.742634 7.303383 7.852947 5.203359 6.510834 8.340232 4.773894 7.064831 5.796395 6.647037 6.191238 4.719668 3.861647 3.542919 3.244625 4.096539 2.723081 2.169433 3.074497 1.095308 0.000000 6.421112 6.273920 6.490737 6.833955 6.986267 6.782478 6.570077 7.273942 7.528818 7.187973 6.465273 6.377535 7.549789 5.920609 6.865144 4.817293 6.911006 7.786708 4.885589 6.002210 7.848854 4.362117 6.367303 6.843713 7.691831 7.337109 5.951460 5.008553 4.080927 3.716626 4.955788 3.397019 2.166906 2.502145 1.095553 1.777191 0.000000 6.387297 5.960617 6.282320 6.967117 7.347775 7.073219 6.472169 7.458843 8.082255 7.632016 5.746796 5.488940 6.795829 5.107870 6.131219 3.813849 6.167062 7.123816 3.871880 5.161895 7.171127 3.215043 5.567927 6.382788 7.058432 7.024974 5.280992 4.449585 2.884875 2.191847 3.681342 2.754530 2.194027 2.526108 1.094331 1.774189 1.765097 0.000000 4.153291 4.069060 4.052496 4.127897 4.238351 4.246831 4.630437 4.590345 4.769066 4.783056 4.798828 4.861362 5.844497 4.786921 5.819785 4.288336 6.352197 6.464533 4.987963 5.984346 7.288521 5.066548 6.704508 4.704904 5.667251 5.098991 4.278637 3.335604 3.700361 4.114100 4.381158 2.379197 1.524262 2.151047 2.534241 2.777970 2.789758 3.496800 0.000000 3.167036 3.244711 3.279025 3.243659 3.200281 3.156930 3.736069 3.853862 3.791938 3.726592 4.213604 4.447673 5.181844 4.359980 5.305546 4.187721 5.978721 5.807569 5.011982 5.849124 6.859050 5.315955 6.652729 4.212337 5.140959 4.635550 4.105713 3.256605 3.872517 4.521384 4.476839 2.622945 2.168862 2.484043 3.485423 3.781975 3.787550 4.337533 1.092606 0.000000 4.803030 4.959280 5.005909 4.903583 4.772802 4.717725 5.173299 5.342025 5.131455 5.039520 5.734245 5.885690 6.760429 5.574686 6.468151 5.020083 6.840501 7.130816 5.493408 6.395209 7.710961 5.473352 6.989339 5.755208 6.726851 6.095451 5.368501 4.425961 4.554953 4.821356 5.340831 3.341668 2.162233 2.499909 2.780019 3.120867 2.587006 3.790491 1.095104 1.776862 0.000000 4.749249 4.439364 4.076533 4.068821 4.432747 4.757746 5.387107 4.278694 4.883220 5.403977 5.201028 5.071064 6.237251 5.419977 6.575394 4.930197 7.215351 7.182153 5.759274 6.854613 8.188747 5.790405 7.610379 4.454610 5.493218 4.654415 3.954975 3.065905 4.065868 4.455223 4.540760 2.646583 2.165455 3.066115 2.786776 2.581230 3.149588 3.793713 1.095834 1.776485 1.773936 0.000000 C18H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.1914 AuxInfo=1/0/N:35,39,6,17,5,20,1,15,4,19,11,24,29,33,2,14,3,16,27,32/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:42nC3C3C3C3C3C3HHHHCHHC3C3C3C3HC3C3HHHCHHOHCHHOCHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s11;s11;s14;s14;s15;s15;s16;s17s19;s17;s19;s20;s3;s24;s24;s24;s27;s16;s29;s29;s29;s32;s33;s33;s35;s35;s35;s33;s39;s39;s39;/rC:1.0913,-1.7468,-1.1017;1.1882,-1.2433,.2025;2.3946,-.623,.6001;3.4522,-.5335,-.3169;3.3464,-1.048,-1.6103;2.1549,-1.6575,-2.0031;.1659,-2.2153,-1.4223;4.3741,-.0475,-.0068;4.1811,-.9679,-2.3006;2.0475,-2.0603,-3.0064;.0292,-1.4254,1.1863;.1674,-.7465,2.0286;.0954,-2.443,1.5954;-1.3631,-1.2479,.6035;-2.0494,-2.3741,.1259;-2.0083,.0103,.5426;-3.3299,-2.2804,-.4246;-1.5719,-3.3485,.1984;-3.2961,.0898,-.0072;-3.9586,-1.038,-.4965;-3.8324,-3.1738,-.7844;-3.7937,1.0563,-.0397;-4.956,-.9463,-.9165;2.5938,-.0433,1.9883;2.4471,-.8155,2.755;3.6321,.3031,2.0788;1.7045,1.0261,2.3193;1.3282,1.4126,1.5083;-1.3825,1.2724,1.1091;-2.1479,2.0559,1.1727;-1.0081,1.0998,2.1215;-.2406,1.7544,.3862;-.4996,2.3481,-.9037;-1.2079,1.703,-1.4431;-1.0924,3.7523,-.7581;-.3956,4.4045,-.2206;-1.2795,4.1856,-1.7468;-2.0437,3.7475,-.2172;.8293,2.3617,-1.6502;1.2322,1.3507,-1.7463;.6955,2.7816,-2.6527;1.5608,2.9791,-1.1168; 0.4227303 0.2955229 0.2380290 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= 711 711 711 711 711 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -849.164377473001 -849.396258670105 -0.231881197104 -849.636810758663 -0.240552088558 -849.645476113432 -0.008665354769 -849.648360816402 -0.002884702970 -849.648460850506 -0.000100034104 -849.648482599682 -0.000021749177 -849.648483482285 -0.000000882603 -849.648483604291 -0.000000122006 -849.648483612213 -0.000000007922 -849.648483613621 -0.000000001408 -849.648483613666 -0.000000000045 -849.648483613662 0.000000000004 -849.648483613708 -0.000000000046 -849.648483614 14 8.455032496820e+02 -5.166973882700e+03 1.876822139124e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4293900234 LenY= 4293392578 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. Minotr: Closed shell wavefunction. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 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. 12979 words used for storage of precomputed grid. Two-electron integral symmetry used by symmetrizing perturbed Fock matrices. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.45D-12 3.33D-08 XBig12= 3.55D+02 3.56D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.45D-12 3.33D-08 XBig12= 1.07D+00 3.13D-01. 3 vectors produced by pass 2 Test12= 1.45D-12 3.33D-08 XBig12= 5.86D-03 2.21D-02. 3 vectors produced by pass 3 Test12= 1.45D-12 3.33D-08 XBig12= 2.14D-05 7.19D-04. 3 vectors produced by pass 4 Test12= 1.45D-12 3.33D-08 XBig12= 5.68D-08 3.70D-05. 3 vectors produced by pass 5 Test12= 1.45D-12 3.33D-08 XBig12= 2.26D-10 1.95D-06. 3 vectors produced by pass 6 Test12= 1.45D-12 3.33D-08 XBig12= 8.79D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 53.0093 Anisotropy = 187.8481 XX= -12.0956 YX= -75.9467 ZX= -8.1405 XY= -81.8503 YY= 131.4528 ZY= -44.3982 XZ= -9.0408 YZ= -50.9529 ZZ= 39.6706 Eigenvalues: -55.3715 36.1580 178.2413 2 C Isotropic = 35.9696 Anisotropy = 198.6968 XX= -14.5297 YX= -57.3684 ZX= 49.0084 XY= -54.0444 YY= 130.5659 ZY= -45.7447 XZ= 47.5381 YZ= -41.9103 ZZ= -8.1272 Eigenvalues: -60.5248 -0.0005 168.4342 3 C Isotropic = 42.1275 Anisotropy = 189.1321 XX= 32.9360 YX= -55.3455 ZX= 11.8761 XY= -61.5662 YY= 121.2479 ZY= -59.2026 XZ= 9.3330 YZ= -61.8191 ZZ= -27.8013 Eigenvalues: -50.6612 8.8282 168.2156 4 C Isotropic = 50.7538 Anisotropy = 163.8398 XX= -10.7466 YX= -73.5279 ZX= -12.2895 XY= -76.9707 YY= 114.8170 ZY= -36.9797 XZ= -6.7722 YZ= -44.4894 ZZ= 48.1911 Eigenvalues: -52.9639 45.2450 159.9804 5 C Isotropic = 56.1146 Anisotropy = 181.6219 XX= 5.2014 YX= -46.9298 ZX= 61.2297 XY= -46.8520 YY= 146.4470 ZY= -33.5830 XZ= 62.2937 YZ= -32.4396 ZZ= 16.6954 Eigenvalues: -51.9706 43.1185 177.1959 6 C Isotropic = 53.1836 Anisotropy = 186.2926 XX= 57.3184 YX= -43.6558 ZX= 10.7886 XY= -46.5264 YY= 132.7107 ZY= -74.2552 XZ= 5.9363 YZ= -71.0992 ZZ= -30.4783 Eigenvalues: -58.7867 40.9588 177.3787 7 H Isotropic = 24.2083 Anisotropy = 11.3217 XX= 25.1987 YX= -0.9649 ZX= -4.4405 XY= 0.5311 YY= 21.0352 ZY= 1.4347 XZ= -6.4661 YZ= 4.1689 ZZ= 26.3909 Eigenvalues: 18.7567 22.1121 31.7561 8 H Isotropic = 24.1206 Anisotropy = 6.1614 XX= 24.7022 YX= -0.3463 ZX= -1.8696 XY= -0.1137 YY= 21.1578 ZY= 1.5654 XZ= -2.5543 YZ= 1.2376 ZZ= 26.5019 Eigenvalues: 20.7826 23.3511 28.2282 9 H Isotropic = 24.2323 Anisotropy = 3.8117 XX= 25.2927 YX= 0.9854 ZX= 0.3506 XY= 1.1706 YY= 22.3405 ZY= 2.3369 XZ= 0.1081 YZ= 2.2719 ZZ= 25.0638 Eigenvalues: 20.8691 25.0544 26.7735 10 H Isotropic = 24.1790 Anisotropy = 5.5032 XX= 26.8169 YX= 1.3007 ZX= -1.5273 XY= 1.5099 YY= 22.0305 ZY= 0.8829 XZ= -2.3284 YZ= 1.4359 ZZ= 23.6895 Eigenvalues: 20.6571 24.0321 27.8478 11 C Isotropic = 148.8802 Anisotropy = 15.9476 XX= 159.1433 YX= -0.0604 ZX= 5.4654 XY= 0.9722 YY= 141.2344 ZY= -7.3073 XZ= -1.4321 YZ= -10.2159 ZZ= 146.2631 Eigenvalues: 134.5319 152.5968 159.5120 12 H Isotropic = 26.3334 Anisotropy = 7.5718 XX= 26.9676 YX= 2.9387 ZX= 1.3685 XY= 1.6793 YY= 26.1562 ZY= 2.6348 XZ= 3.1414 YZ= 3.3691 ZZ= 25.8764 Eigenvalues: 23.0105 24.6085 31.3813 13 H Isotropic = 27.7817 Anisotropy = 8.1584 XX= 26.0938 YX= 0.7886 ZX= 1.2554 XY= 3.0976 YY= 30.7037 ZY= -3.6683 XZ= 1.4985 YZ= -4.2188 ZZ= 26.5475 Eigenvalues: 22.7187 27.4057 33.2206 14 C Isotropic = 37.7722 Anisotropy = 197.9862 XX= -21.9674 YX= 17.3142 ZX= -81.3275 XY= 14.7213 YY= 6.9996 ZY= -20.8197 XZ= -86.8117 YZ= -19.7271 ZZ= 128.2845 Eigenvalues: -60.2110 3.7647 169.7630 15 C Isotropic = 47.8658 Anisotropy = 167.5611 XX= 40.0688 YX= 45.3796 ZX= -46.4468 XY= 46.2200 YY= -38.0678 ZY= -8.4380 XZ= -37.5338 YZ= -7.5580 ZZ= 141.5965 Eigenvalues: -59.7689 43.7931 159.5733 16 C Isotropic = 43.4588 Anisotropy = 186.8881 XX= 30.5460 YX= -15.2164 ZX= -71.0369 XY= -11.4420 YY= -25.6177 ZY= -42.9007 XZ= -71.3557 YZ= -37.3580 ZZ= 125.4481 Eigenvalues: -51.1612 13.4867 168.0509 17 C Isotropic = 52.7194 Anisotropy = 184.7144 XX= 38.0541 YX= -32.7654 ZX= -66.4560 XY= -29.2103 YY= -20.5917 ZY= -44.0500 XZ= -63.6923 YZ= -43.2120 ZZ= 140.6960 Eigenvalues: -57.7414 40.0373 175.8623 18 H Isotropic = 23.7622 Anisotropy = 8.5309 XX= 25.9156 YX= 3.6044 ZX= 2.4517 XY= 3.8421 YY= 24.0376 ZY= 1.4518 XZ= 1.6970 YZ= 0.5876 ZZ= 21.3335 Eigenvalues: 20.4165 21.4207 29.4495 19 C Isotropic = 48.5731 Anisotropy = 166.8436 XX= 40.6430 YX= 52.0363 ZX= -42.1736 XY= 49.7995 YY= -32.6929 ZY= -14.1083 XZ= -44.9801 YZ= -13.1781 ZZ= 137.7690 Eigenvalues: -59.1016 45.0187 159.8021 20 C Isotropic = 55.4468 Anisotropy = 181.3028 XX= -16.5599 YX= 15.1645 ZX= -82.7162 XY= 11.7245 YY= 46.7597 ZY= -17.2450 XZ= -84.0354 YZ= -17.2444 ZZ= 136.1406 Eigenvalues: -53.5541 43.5792 176.3153 21 H Isotropic = 23.8508 Anisotropy = 4.7140 XX= 25.8450 YX= -1.2853 ZX= 1.8378 XY= -1.2052 YY= 24.4644 ZY= 0.0923 XZ= 1.7081 YZ= -0.0173 ZZ= 21.2430 Eigenvalues: 20.5868 23.9721 26.9934 22 H Isotropic = 24.0760 Anisotropy = 8.4248 XX= 27.8958 YX= 2.2764 ZX= 2.4358 XY= 2.3285 YY= 23.2959 ZY= 1.3831 XZ= 2.2747 YZ= 1.3420 ZZ= 21.0362 Eigenvalues: 20.1427 22.3927 29.6925 23 H Isotropic = 24.0578 Anisotropy = 4.7344 XX= 24.1272 YX= 0.5005 ZX= 1.2830 XY= 0.0052 YY= 26.9453 ZY= 1.1404 XZ= 1.0725 YZ= 1.0371 ZZ= 21.1009 Eigenvalues: 20.5541 24.4052 27.2140 24 C Isotropic = 117.5458 Anisotropy = 49.3980 XX= 125.6555 YX= -17.6300 ZX= -6.6302 XY= -24.1174 YY= 122.7027 ZY= 17.0418 XZ= -3.7246 YZ= 17.2017 ZZ= 104.2793 Eigenvalues: 92.3355 109.8242 150.4778 25 H Isotropic = 26.4528 Anisotropy = 5.1064 XX= 26.0871 YX= -1.6709 ZX= 2.4959 XY= -0.9633 YY= 26.3619 ZY= -3.8038 XZ= 0.8478 YZ= -0.2034 ZZ= 26.9094 Eigenvalues: 24.5845 24.9169 29.8571 26 H Isotropic = 27.0587 Anisotropy = 8.3834 XX= 32.4757 YX= -0.0312 ZX= 0.4983 XY= -2.4204 YY= 23.7705 ZY= 1.8905 XZ= 0.3419 YZ= 2.1629 ZZ= 24.9299 Eigenvalues: 22.0956 26.4329 32.6476 27 O Isotropic = 289.5113 Anisotropy = 70.8117 XX= 261.7859 YX= -27.9566 ZX= 23.0431 XY= -23.1017 YY= 280.4615 ZY= 31.0041 XZ= 30.9763 YZ= -1.0858 ZZ= 326.2865 Eigenvalues: 233.7342 298.0806 336.7191 28 H Isotropic = 28.2530 Anisotropy = 22.7507 XX= 28.2763 YX= -6.4116 ZX= 9.7248 XY= -6.0622 YY= 24.7639 ZY= -3.3666 XZ= 9.9132 YZ= -7.0743 ZZ= 31.7187 Eigenvalues: 19.2119 22.1269 43.4201 29 C Isotropic = 117.4375 Anisotropy = 50.7736 XX= 131.7113 YX= 18.4267 ZX= -19.4302 XY= 20.6326 YY= 113.1153 ZY= -1.3335 XZ= -21.2854 YZ= 0.8264 ZZ= 107.4860 Eigenvalues: 90.6479 110.3780 151.2866 30 H Isotropic = 27.3364 Anisotropy = 6.6579 XX= 30.2738 YX= -1.5373 ZX= -2.1335 XY= -0.5054 YY= 27.5888 ZY= 0.1704 XZ= -3.5028 YZ= 1.7087 ZZ= 24.1466 Eigenvalues: 22.9898 27.2445 31.7750 31 H Isotropic = 26.4864 Anisotropy = 3.1401 XX= 26.5773 YX= -0.1217 ZX= -1.9073 XY= -0.3393 YY= 24.3186 ZY= 0.1554 XZ= 2.0002 YZ= 0.3671 ZZ= 28.5632 Eigenvalues: 24.2790 26.6004 28.5797 32 O Isotropic = 235.7089 Anisotropy = 49.9183 XX= 256.9906 YX= 0.2878 ZX= 37.1845 XY= 10.8906 YY= 233.8681 ZY= 5.6688 XZ= 10.9034 YZ= -3.7928 ZZ= 216.2680 Eigenvalues: 205.0429 233.0961 268.9878 33 C Isotropic = 117.0742 Anisotropy = 63.0419 XX= 98.1223 YX= -14.1411 ZX= 1.9629 XY= -16.3361 YY= 105.5424 ZY= -24.6658 XZ= 0.7435 YZ= -22.5266 ZZ= 147.5578 Eigenvalues: 82.7647 109.3557 159.1021 34 H Isotropic = 28.5575 Anisotropy = 3.5142 XX= 28.1484 YX= 3.1356 ZX= 0.6558 XY= -0.0455 YY= 29.0855 ZY= -1.2852 XZ= 1.7900 YZ= -2.7840 ZZ= 28.4388 Eigenvalues: 25.3524 29.4199 30.9003 35 C Isotropic = 168.2306 Anisotropy = 33.1654 XX= 157.8579 YX= -10.0935 ZX= 6.1923 XY= -13.8073 YY= 184.9059 ZY= 8.9612 XZ= 4.9778 YZ= 5.8268 ZZ= 161.9281 Eigenvalues: 148.5315 165.8195 190.3409 36 H Isotropic = 31.2177 Anisotropy = 8.0628 XX= 29.8188 YX= 1.0835 ZX= 0.8622 XY= 2.0035 YY= 35.3778 ZY= 2.9234 XZ= 1.7801 YZ= 1.6907 ZZ= 28.4563 Eigenvalues: 27.4232 29.6369 36.5929 37 H Isotropic = 31.0870 Anisotropy = 10.7405 XX= 28.8043 YX= -2.9434 ZX= 2.3461 XY= -3.0820 YY= 32.0905 ZY= -4.2809 XZ= 2.0189 YZ= -4.8974 ZZ= 32.3662 Eigenvalues: 26.8954 28.1182 38.2473 38 H Isotropic = 30.0271 Anisotropy = 8.1569 XX= 32.9624 YX= -1.8054 ZX= -3.0883 XY= -4.1019 YY= 30.8137 ZY= 0.1550 XZ= -2.6440 YZ= -1.6859 ZZ= 26.3053 Eigenvalues: 24.6833 29.9330 35.4650 39 C Isotropic = 164.6312 Anisotropy = 35.5195 XX= 177.5519 YX= -7.6299 ZX= -18.4324 XY= -4.6225 YY= 154.3002 ZY= -5.4878 XZ= -14.6792 YZ= -3.5239 ZZ= 162.0414 Eigenvalues: 145.6099 159.9727 188.3108 40 H Isotropic = 32.6077 Anisotropy = 14.0025 XX= 30.7988 YX= -6.6587 ZX= -1.3057 XY= -5.4091 YY= 38.6244 ZY= -1.9623 XZ= -2.5813 YZ= -1.7855 ZZ= 28.3998 Eigenvalues: 25.3076 30.5727 41.9426 41 H Isotropic = 31.5024 Anisotropy = 10.1410 XX= 28.4662 YX= -0.5166 ZX= -2.0243 XY= -1.2365 YY= 29.9925 ZY= -3.8640 XZ= -2.0063 YZ= -4.1766 ZZ= 36.0486 Eigenvalues: 26.4501 29.7941 38.2631 42 H Isotropic = 31.4774 Anisotropy = 5.5917 XX= 33.5542 YX= 2.1860 ZX= 1.0282 XY= 1.8238 YY= 32.7634 ZY= 0.0243 XZ= -0.2276 YZ= -1.4435 ZZ= 28.1147 Eigenvalues: 27.9111 31.3160 35.2052 End of Minotr F.D. properties file 721 does not exist. PT10852.100S 2025-09-30T20:57:02.000 -19.22793 -19.20815 -10.28806 -10.28574 -10.28092 -10.25702 -10.25580 -10.25166 -10.24894 -10.24439 -10.24422 -10.24278 -10.24250 -10.24216 -10.24130 -10.24114 -10.23933 -10.23781 -10.22199 -10.21865 -1.06436 -1.04060 -0.89705 -0.88532 -0.81932 -0.81295 -0.78997 -0.78499 -0.76997 -0.71934 -0.71175 -0.69744 -0.68784 -0.63010 -0.62544 -0.61689 -0.59927 -0.58237 -0.53687 -0.52749 -0.51864 -0.50644 -0.50007 -0.48709 -0.47779 -0.47128 -0.45974 -0.45662 -0.44912 -0.44127 -0.43602 -0.42796 -0.42615 -0.41512 -0.40764 -0.40543 -0.39742 -0.39014 -0.38210 -0.37491 -0.37357 -0.36695 -0.36186 -0.35393 -0.34864 -0.33978 -0.32195 -0.28969 -0.28237 -0.27054 -0.26754 -0.26190 -0.25632 -0.02365 -0.02115 -0.01376 -0.01074 0.00461 0.01223 0.01576 0.01764 0.02858 0.03211 0.03338 0.03796 0.04030 0.04971 0.05247 0.05788 0.05900 0.06232 0.06731 0.07039 0.07754 0.07832 0.08393 0.08935 0.09166 0.09731 0.09896 0.10159 0.10817 0.11142 0.11302 0.11589 0.12028 0.12557 0.12739 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0.65627 0.65718 0.66104 0.66470 0.67016 0.67419 0.67928 0.68143 0.68694 0.68838 0.69343 0.69725 0.69928 0.70109 0.70932 0.71399 0.71467 0.72135 0.72660 0.73236 0.73423 0.73922 0.74153 0.74798 0.75086 0.75893 0.76767 0.77028 0.77623 0.77812 0.78524 0.79356 0.79649 0.79933 0.80303 0.80569 0.81207 0.81839 0.82357 0.82566 0.82730 0.83031 0.83923 0.84405 0.84605 0.84780 0.85040 0.85953 0.86775 0.87841 0.88383 0.88868 0.89897 0.90715 0.92037 0.92873 0.92983 0.93237 0.94229 0.95498 0.95885 0.97406 0.97619 0.98420 0.99634 1.01025 1.01644 1.02387 1.03282 1.04567 1.04669 1.06325 1.06709 1.07575 1.08011 1.09185 1.10529 1.11206 1.12494 1.12853 1.14464 1.15560 1.15750 1.17203 1.17978 1.18265 1.19307 1.19866 1.20342 1.21230 1.22347 1.22611 1.23113 1.23587 1.24068 1.24885 1.25731 1.26045 1.26819 1.27045 1.27746 1.28355 1.29304 1.29965 1.31366 1.31788 1.32156 1.32843 1.33694 1.34542 1.35255 1.35627 1.36107 1.36480 1.37343 1.38061 1.38558 1.39459 1.40302 1.40742 1.41388 1.42363 1.42853 1.42999 1.44102 1.45619 1.46143 1.47612 1.48741 1.50062 1.50526 1.51612 1.51713 1.52958 1.53527 1.54259 1.55394 1.56142 1.57022 1.59035 1.59112 1.59830 1.60641 1.61307 1.62639 1.63338 1.64492 1.64687 1.65587 1.67082 1.68437 1.69184 1.69660 1.70873 1.71784 1.73590 1.74345 1.75793 1.76605 1.77413 1.79380 1.80759 1.83377 1.83828 1.84338 1.84986 1.86880 1.88068 1.89721 1.90184 1.91701 1.92450 1.95037 1.95251 1.96933 1.97402 1.98508 2.01092 2.02374 2.02787 2.05596 2.06444 2.08273 2.12360 2.13653 2.14421 2.15722 2.16346 2.17627 2.19074 2.21207 2.22612 2.24650 2.25681 2.26490 2.27282 2.28194 2.29575 2.30536 2.31802 2.33223 2.34611 2.35266 2.36513 2.36837 2.37982 2.38338 2.39761 2.40526 2.41157 2.41549 2.43616 2.43907 2.44322 2.45131 2.47121 2.47502 2.49237 2.51023 2.53337 2.55055 2.58471 2.59514 2.60491 2.64141 2.66645 2.66809 2.69071 2.69560 2.70857 2.71718 2.73565 2.73687 2.74966 2.76474 2.77386 2.77940 2.78284 2.79243 2.79543 2.80458 2.82201 2.83987 2.86134 2.86848 2.88088 2.88920 2.89402 2.89694 2.90276 2.90826 2.91481 2.93275 2.94259 2.96301 2.98471 2.99411 3.01345 3.02136 3.03901 3.05621 3.06186 3.08001 3.09357 3.11581 3.12608 3.13518 3.14860 3.16272 3.17115 3.17967 3.18699 3.19522 3.19757 3.21896 3.22587 3.23259 3.23668 3.25613 3.25996 3.26549 3.27635 3.28535 3.28956 3.30284 3.32419 3.32874 3.33698 3.34599 3.35012 3.35498 3.36300 3.38063 3.39098 3.39424 3.40259 3.40537 3.43355 3.43778 3.44592 3.44954 3.46603 3.48041 3.48220 3.49132 3.50081 3.50835 3.51009 3.51722 3.53491 3.54830 3.55065 3.55932 3.57654 3.58054 3.58915 3.59014 3.59732 3.60703 3.61209 3.61753 3.62320 3.63485 3.63741 3.64302 3.64987 3.65791 3.66307 3.66877 3.67614 3.68186 3.69203 3.69361 3.70038 3.70786 3.71669 3.71928 3.74133 3.74391 3.74620 3.75720 3.78237 3.79166 3.79569 3.80239 3.80855 3.82299 3.83273 3.83580 3.85930 3.86085 3.87533 3.89250 3.89739 3.90928 3.91459 3.92634 3.94227 3.95731 3.96357 3.97156 3.98809 4.00276 4.00366 4.01080 4.02484 4.05647 4.05846 4.08924 4.11693 4.14784 4.16047 4.16621 4.22387 4.22956 4.24150 4.26227 4.27052 4.28893 4.29253 4.31324 4.31901 4.36893 4.38094 4.42497 4.45219 4.46887 4.56657 4.58958 4.59632 4.62569 4.65215 4.68434 4.73868 4.87502 4.89970 4.90332 4.94922 5.18810 5.30323 5.31946 5.32426 5.49186 5.57310 5.78793 5.85799 6.95870 7.05917 7.10733 7.11655 7.12211 7.17562 7.21624 7.41318 7.45347 7.61061 23.75505 23.79365 23.95758 24.01090 24.02169 24.04344 24.10231 24.12561 24.13126 24.15235 24.15501 24.16678 24.20723 24.21852 24.22847 24.23474 24.32756 24.45201 50.11167 50.15290 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 C C C C C C H H H H C H H C C C C H C C H H H C H H O H C H H O C H C H H H C H H H -0.711555 1.133618 0.795126 -0.396118 -0.232207 -0.397476 0.142522 0.118790 0.125194 0.123729 -1.034010 0.173994 0.179235 0.549446 -0.245383 0.465936 -0.086382 0.132350 -0.268409 -0.187410 0.125292 0.124453 0.124754 -0.545612 0.166187 0.136347 -0.437952 0.348679 -0.762478 0.167322 0.213514 -0.134486 0.192557 0.143366 -0.587263 0.168361 0.166604 0.147373 -0.667988 0.199064 0.162932 0.167987 -0.00000 -1.5954 -0.4082 -2.4777 2.9751 -111.2788 -115.0381 -123.0597 -1.9575 -1.0820 -3.7187 5.1801 1.4208 -6.6008 -1.9575 -1.0820 -3.7187 4.2572 14.2578 -16.2235 -25.5613 13.7676 -17.8433 5.6439 -8.6223 -10.4330 -11.7212 -3467.6541 -2330.0161 -1227.0187 38.3708 74.5503 61.4786 -7.9185 -36.1886 -18.4175 -1022.1724 -823.4453 -592.3322 34.8224 16.8024 -52.2059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-EXP-5-16 MORROWE 2025-09-30T00:00:00.000 0 6-membered Ring *REMEMBER TO FILTER BY DELTA G NOT ELECTRONIC ENERGY 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-849.6484836 RMSD=2.258e-09 Dipole=-0.6276866,-0.1605914,-0.974806 Quadrupole=3.8512588,1.0563067,-4.9075656,-1.4553628,-0.8044147,-2.7647555 PG=C01 [X(C18H22O2)] 0 1.091259 -1.74683 -1.101657 0 1.18823 -1.243268 0.202461 0 2.39465 -0.622955 0.60011 0 3.452162 -0.533455 -0.316864 0 3.346367 -1.047987 -1.610256 0 2.154857 -1.657451 -2.003086 0 0.165895 -2.215273 -1.422329 0 4.374122 -0.047482 -0.006764 0 4.181072 -0.967875 -2.30062 0 2.047512 -2.060275 -3.006424 0 0.029171 -1.42543 1.186347 0 0.167413 -0.746493 2.02862 0 0.095387 -2.443 1.59543 0 -1.363067 -1.247881 0.603465 0 -2.049441 -2.374133 0.125911 0 -2.008322 0.01025 0.542627 0 -3.329926 -2.280399 -0.424553 0 -1.571932 -3.348545 0.198367 0 -3.296067 0.089758 -0.007154 0 -3.958594 -1.037952 -0.496499 0 -3.832373 -3.173797 -0.78437 0 -3.793744 1.056319 -0.039716 0 -4.955987 -0.946287 -0.916453 0 2.593774 -0.043262 1.988287 0 2.447074 -0.815475 2.754994 0 3.632122 0.303127 2.078846 0 1.704521 1.026054 2.319257 0 1.328175 1.412568 1.508345 0 -1.382522 1.272367 1.109143 0 -2.147901 2.055881 1.172704 0 -1.00814 1.099799 2.12154 0 -0.240641 1.754411 0.38623 0 -0.499648 2.348067 -0.903745 0 -1.207947 1.703004 -1.443127 0 -1.092392 3.752338 -0.758095 0 -0.395645 4.404494 -0.220568 0 -1.279495 4.185625 -1.746777 0 -2.043693 3.747475 -0.217204 0 0.829257 2.361732 -1.650203 0 1.232231 1.350706 -1.746259 0 0.695481 2.781592 -2.652737 0 1.560827 2.979124 -1.116831