TURBOMOLE 7.7.1 3 Feb 2023 at 10:13:59 n1124 ChemShell job 2024-10-23T10:15:00.316 h 1,12-17,20 h def2-mSVP c 2-11,18 c def2-mSVP o 19 o def2-mSVP uhf dft pbeh-3c m4 rij h c o def2-mSVP def2-mSVP def2-mSVP 2s 4s2p1d 4s2p1d 148.11710000000002 AuxInfo=1/0/N:3,4,2,5,9,8,11,18,10,7,6,19/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:20nHC3C3C3C3C3C3C3C3C3C3HHHHHHC3O1H/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s6s10;s3;s4;s5;s11;s9;s8;s10;s18;s18;/rC:-4.8205,-1.1231,-3.2833;-4.8205,-.6406,-2.3137;-4.8205,.7238,-2.2221;-4.8205,1.3547,-.9628;-4.8205,.6063,.1809;-4.8205,-.8053,.1172;-4.8205,-1.4399,-1.1512;-4.8205,-2.8551,-1.2155;-4.8205,-3.6084,-.0815;-4.8205,-2.9792,1.1854;-4.8205,-1.6113,1.2754;-4.8205,1.3262,-3.1209;-4.8205,2.435,-.9056;-4.8205,1.089,1.1506;-4.8205,-1.1339,2.2502;-4.8205,-4.689,-.1313;-4.8205,-3.3334,-2.1873;-4.8205,-3.7817,2.4204;-4.8205,-4.9837,2.4547;-4.8205,-3.1819,3.3527; h c o 8 11 1 4 25 25 2 15 15 def2-mSVP def2-mSVP def2-mSVP [2s|4s] [4s2p1d|8s4p1d] 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