%chk=Reac_ener_opt_freq.chk %mem=64gb %nprocshared=16 #p freq b3lyp/6-311++g(2d,2p) nosymm int=superfinegrid scf=xqc opt=tight iop(7/90=-1) Title -4 1 C -1 101.84709 129.46124 124.07802 H 0 102.52002 128.63152 124.28842 H 0 102.23629 130.37449 124.5227 C 0 100.42245 129.15261 124.56695 O 0 100.0336 127.9565 124.48853 O 0 99.72791 130.12396 124.98403 C -1 108.38304 134.10207 127.34492 H 0 107.83921 134.16669 128.29118 H 0 109.40068 134.44286 127.52932 C 0 107.69052 135.02074 126.34538 O 0 106.7297 134.54985 125.68746 O 0 108.10359 136.21754 126.27089 C -1 103.71408 134.85134 128.04186 H 0 103.69619 135.94092 127.95211 H 0 104.52817 134.49764 127.41088 C 0 102.37127 134.30018 127.55696 O 0 101.53957 133.91318 128.40281 O 0 102.19549 134.30509 126.29157 O 0 105.01919 131.36006 121.79016 P 0 105.89743 131.97497 122.87941 O 0 105.29203 133.24897 123.4564 O 0 106.43516 130.97804 123.88524 O 0 107.30486 132.48131 122.05006 P 0 107.73427 133.96858 121.65706 O 0 107.63998 134.90759 122.83912 O 0 109.01158 133.91304 120.88922 O 0 106.53685 134.38931 120.58971 P 0 105.37606 135.52352 120.65522 O 0 105.11034 135.94898 122.07478 O 0 104.25932 135.04316 119.78512 O 0 106.07069 136.77732 119.88157 C -1 107.1 137.5141 120.566 H 0 107.7697 136.85465 121.11472 H 0 106.65439 138.23562 121.25138 Mg -1 105.82932 135.15905 123.8668 O 0 99.95937 132.94328 124.99741 H 0 100.01839 131.96672 125.03232 H 0 100.71789 133.30219 125.49423 O 0 103.96038 135.61234 124.78864 H 0 103.93355 136.49957 125.15494 H 0 103.33785 135.05847 125.34973 O 0 106.48722 137.15692 124.44491 H 0 107.16114 136.89843 125.1512 H 0 106.99572 137.44614 123.68123 H -1 103.91725 134.60761 129.0637 H -1 108.39345 133.07304 127.05168 H -1 107.64528 138.02262 119.7986 H -1 101.816 129.59597 123.017 H -1 100.7945 131.86947 116.62119 H -1 108.84395 128.8545 122.97359 H -1 107.40738 130.17682 119.17688 C -1 101.09901 131.37199 117.54202 H 0 100.76963 131.99996 118.36936 C 0 100.47916 129.98981 117.64903 H 0 100.79956 129.35273 116.82172 H 0 100.76209 129.50918 118.58507 H 0 99.39105 130.06115 117.61442 O 0 102.52854 131.35024 117.61687 H 0 102.87086 130.65877 117.04299 C -1 108.28892 128.157 123.60089 H 0 108.48843 127.15247 123.21697 C 0 108.78615 128.26418 125.04073 H 0 108.60231 129.26465 125.43277 H 0 108.26829 127.54664 125.6795 H 0 109.86001 128.06521 125.09608 O 0 106.89509 128.3727 123.4805 H 0 106.70684 129.34229 123.60477 C -1 106.56102 130.81502 118.92301 H 0 106.75697 131.79907 119.35355 C 0 106.44137 130.91177 117.41038 H 0 107.36766 131.29549 116.97894 H 0 106.24324 129.92994 116.97536 H 0 105.62999 131.58273 117.12364 O 0 105.36639 130.26532 119.46735 H 0 105.33819 130.53242 120.42745 K -1 103.50802 132.37893 119.88002