%nprocshared=128 %mem=60GB %chk=porph.chk #p b3lyp optcyc=300 opt freq gen nosymm pop=(allorbitals,nbo) scfcyc=300 scrf=(solvent=dmf,pcm) scf=xqc EmpiricalDispersion=GD3BJ porph -4 1 N 0.82055827 1.45061598 -0.05596777 N 2.87350227 3.46101598 -0.05596777 N 4.92644627 1.45061598 -0.05596777 N 2.87350227 -0.61665902 -0.05596777 C -0.02023573 0.28888698 -0.05596777 C -1.42447773 0.75471698 -0.05596777 C -1.40882673 2.11163698 -0.05596777 C 0.01463127 2.53391898 -0.05596777 C 0.43852727 3.89165398 -0.05596777 C 1.74479927 4.28626198 -0.05596777 C 2.20215227 5.71788998 -0.05596777 C 3.54485227 5.71788998 -0.05596777 C 4.00220527 4.28626198 -0.05596777 C 5.30847727 3.89165398 -0.05596777 C 5.73237327 2.53391898 -0.05596777 C 7.15583127 2.11163698 -0.05596777 C 7.17148227 0.75471698 -0.05596777 C 5.76724027 0.28888698 -0.05596777 C 5.33990227 -1.00272902 -0.05596777 C 3.98505827 -1.44306702 -0.05596777 C 3.56418827 -2.82204702 -0.05596777 C 2.18281627 -2.82204702 -0.05596777 C 1.76194627 -1.44306702 -0.05596777 C 0.40710227 -1.00272902 -0.05596777 H -2.26727373 0.08893298 -0.05596777 H -2.23012273 2.80079898 -0.05596777 H 1.51596927 6.54435598 -0.05596777 H 4.23103527 6.54435598 -0.05596777 H 7.97712727 2.80079898 -0.05596777 H 8.01427827 0.08893298 -0.05596777 H 4.21933127 -3.66812402 -0.05596777 H 1.52767327 -3.66812402 -0.05596777 C 6.41838057 4.95922818 -0.05596777 C 6.92092111 5.44295251 -1.26424555 C 6.92118180 5.44265865 1.15193705 C 7.92650849 6.40939738 -1.26452346 H 6.52484993 5.06106188 -2.21636369 C 7.92638589 6.41011646 1.15183250 H 6.52509093 5.06164789 2.10434024 C 8.42918639 6.89342608 -0.05611637 H 8.32310559 6.79026494 -2.21686119 H 8.32234185 6.79139401 2.10436624 C 6.39637243 -2.12320696 -0.05596777 C 6.87500789 -2.63059663 -1.26424557 C 6.87483379 -2.63073903 1.15193705 C 7.83139238 -3.64575690 -1.26452344 H 6.49703160 -2.23078812 -2.21636366 C 7.83223499 -3.64552611 1.15183248 H 6.49783396 -2.23082866 2.10434025 C 8.31045319 -4.15317159 -0.05611638 H 8.20824399 -4.04617205 -2.21686113 H 8.20959941 -4.04521328 2.10436620 C -0.64936789 -2.12320696 -0.05596777 C -1.12779083 -2.63079701 -1.26424557 C -1.12787989 -2.63069127 1.15193705 C -2.08500573 -3.64517431 -1.26452342 H -0.75090566 -2.22995971 -2.21636364 C -2.08466251 -3.64606160 1.15183246 H -0.75078577 -2.23086981 2.10434025 C -2.56336532 -4.15325015 -0.05611638 H -2.46261247 -4.04487746 -2.21686110 H -2.46146249 -4.04628097 2.10436617 C -0.67137602 4.95922818 -0.05596777 C -1.17564490 5.44115564 1.15230796 C -1.17244945 5.44445496 -1.26387030 C -2.18123268 6.40760010 1.15258469 H -0.78093564 5.05784909 2.10442270 C -2.17765368 6.41191261 -1.26376488 H -0.77499624 5.06486055 -2.21627151 C -2.68218206 6.89342585 -0.05581905 H -2.57919202 6.78705141 2.10491950 H -2.57224713 6.79460671 -2.21629597 H 2.87350227 2.46101598 -0.05596777 H 2.87350227 0.38334098 -0.05596777 C 9.53946893 7.96060566 -0.05677330 C -3.79246553 7.96060446 -0.05516325 C -3.62023358 -5.27335240 -0.05677325 C 9.36652494 -5.27402485 -0.05677326 O 10.91234074 7.56052323 -0.06432626 O 9.24274777 9.18350797 -0.05068630 O -3.44702080 9.34824384 -0.05017317 O -5.00267373 7.61571038 -0.05900357 O -5.01101127 -4.94074855 -0.06025148 O -3.26416224 -6.48032276 -0.05425966 O 8.95279000 -6.64284817 -0.06356452 O 10.59232354 -4.98949192 -0.05135424 -H C N O 0 6-311++g(d,p) ****