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[null,"Supplementary material for"]
[null,"Ödön Farkas and H. Bernhard Schlegel: "]
[null,"\"Methods for Optimizing Large Molecules. III. An Improved Algorithm for Geometry Optimization using Direct Inversion in the Iterative Subspace (GDIIS).\""]
[]
[null,"Summary of test optimizations with VeryTight criteria for selected optimization options"]
[]
[null,null,"Regular GDIIS",null,"quasi-Newton RFO",null,"Controlled GDIIS",null,"\"Opt=GDIIS\"",null,"GDIIS + linear",null,"Reg. GDIIS + BFGS",null,"Regular GDIIS",null,"\"Opt\""]
[null,"GDIIS","+",null,"+",null,"+",null,"+",null,"+",null,"+",null,"+",null,"-"]
[null,"GDIIS controlls","-",null,"+",null,"+",null,"+",null,"+",null,"-",null,"-",null,"-"]
[null,"BFGS","-",null,"+",null,"+",null,"+",null,"+",null,"+",null,"-",null,"+"]
[null,"SR1","-",null,"+",null,"+",null,"-",null,"-",null,"-",null,"-",null,"-"]
[null,"Quartic line search","-",null,"+",null,"+",null,"-",null,"+",null,"-",null,"-",null,"+"]
[null,"Large scheme",10,null,10,null,10,null,"-",null,"-",null,"-",null,"-",null,"-"]
[null,"Molecules","N","Energy","N","Energy","N","Energy","N","Energy","N","Energy","N","Energy","N","Energy","N","Energy"]
[1,"Water",7,-74.9659012,3,-74.9658818,5,-74.9659012,6,-74.9659012,6,-74.9659012,6,-74.9659012,7,-74.9659012,6,-74.9659012]
[2,"Ammonia",8,-55.4554198,6,-55.4554198,7,-55.4554198,8,-55.4554198,8,-55.4554198,8,-55.4554198,8,-55.4554198,8,-55.4554198]
[3,"Ethane",6,-78.3061796,6,-78.3061796,6,-78.3061796,6,-78.3061796,6,-78.3061796,6,-78.3061796,6,-78.3061796,6,-78.3061796]
[4,"Acethilene",9,-75.8562477,6,-75.8562477,6,-75.8562477,6,-75.8562477,6,-75.8562477,6,-75.8562477,7,-75.8562477,6,-75.8562477]
[5,"Allene",6,-114.4217191,7,-114.4217191,7,-114.4217191,6,-114.4217191,8,-114.4217191,6,-114.4217191,6,-114.4217191,8,-114.4217191]
[6,"Hydroxysulphane",11,-468.1259233,10,-468.1259233,11,-468.1259233,11,-468.1259233,11,-468.1259233,11,-468.1259233,12,-468.1259233,10,-468.1259233]
[7,"Benzene",6,-227.8913604,5,-227.8913604,5,-227.8913604,6,-227.8913604,5,-227.8913604,6,-227.8913604,6,-227.8913604,5,-227.8913604]
[8,"Methylamine",7,-94.0161654,7,-94.0161654,7,-94.0161654,7,-94.0161654,7,-94.0161654,7,-94.0161654,7,-94.0161654,8,-94.0161654]
[9,"Ethanol",8,-152.1326749,8,-152.1326749,7,-152.1326749,8,-152.1326749,8,-152.1326749,8,-152.1326749,8,-152.1326749,8,-152.1326749]
[10,"Acetone",8,-189.5360329,9,-189.5360329,8,-189.5360329,9,-189.5360329,9,-189.5360329,9,-189.5360329,9,-189.5360329,10,-189.5360329]
[11,"Disilyl ether",11,-648.5800322,10,-648.5800322,11,-648.5800322,11,-648.5800322,10,-648.5800322,11,-648.5800322,21,-648.5800322,11,-648.5800322]
[12,"1,3,5-Trisilaceyclohexane",11,-976.1324198,12,-976.1324198,12,-976.1324198,11,-976.1324198,12,-976.1324198,11,-976.1324198,11,-976.1324198,12,-976.1324198]
[13,"Benzaldehyde",11,-339.1208422,11,-339.1208422,11,-339.1208422,12,-339.1208422,12,-339.1208422,12,-339.1208422,12,-339.1208422,12,-339.1208422]
[14,"1,3-Difluorobenzene",7,-422.8110553,7,-422.8110553,7,-422.8110553,7,-422.8110553,7,-422.8110553,7,-422.8110553,7,-422.8110553,7,-422.8110553]
[15,"1,3,5-Trifluorobenzen",6,-520.2705218,6,-520.2705218,6,-520.2705218,6,-520.2705218,6,-520.2705218,6,-520.2705218,6,-520.2705218,6,-520.2705218]
[16,"Neopentane",7,-194.0467701,6,-194.0467701,6,-194.0467701,6,-194.0467701,7,-194.0467701,6,-194.0467701,6,-194.0467701,7,-194.0467701]
[17,"Furane",9,-225.7512559,8,-225.7512559,8,-225.7512559,8,-225.7512559,8,-225.7512559,8,-225.7512559,9,-225.7512559,8,-225.7512559]
[18,"Napthalene",8,-378.6868497,7,-378.6868497,7,-378.6868497,7,-378.6868497,7,-378.6868497,7,-378.6868497,8,-378.6868497,8,-378.6868497]
[19,"1,5-Difluoronapthalene",8,-573.6063335,7,-573.6063335,8,-573.6063335,8,-573.6063335,8,-573.6063335,8,-573.6063335,8,-573.6063335,8,-573.6063335]
[20,"2-Hydroxybicyclopentane",15,-265.4648235,13,-265.4648235,13,-265.4648235,15,-265.4648235,16,-265.4648235,15,-265.4648235,16,-265.4648235,16,-265.4648235]
[21,"achtar10",15,-356.2826464,17,-356.2826464,15,-356.2826464,15,-356.2826464,15,-356.2826464,15,-356.2826464,15,-356.2826464,16,-356.2826464]
[22,"acanil01",12,-432.030122,10,-432.030122,10,-432.030122,11,-432.030122,11,-432.030122,11,-432.030122,12,-432.030122,11,-432.030122]
[23,"Benzidine",12,-563.2779815,12,-563.2779815,12,-563.2779815,12,-563.2779815,12,-563.2779815,12,-563.2779815,13,-563.2779815,12,-563.2779815]
[24,"Pterine",12,-569.848841,36,-569.8538323,36,-569.8538323,61,-569.8538323,54,-569.8538323,15,-569.848841,16,-569.848841,62,-569.8538323]
[25,"Difuropyrazine",10,-556.7191042,11,-556.7191042,10,-556.7191042,11,-556.7191042,12,-556.7191042,11,-556.7191042,11,-556.7191042,12,-556.7191042]
[26,"Mesityl",10,-304.0591927,9,-304.0591927,9,-304.0591927,9,-304.0591927,9,-304.0591927,9,-304.0591927,9,-304.0591927,10,-304.0591927]
[27,"Histidine",21,-538.5491025,21,-538.5491025,21,-538.5491025,22,-538.5491025,20,-538.5491025,21,-538.5491025,21,-538.5491025,22,-538.5491025]
[28,"Dimethylpentane",13,-271.2008766,13,-271.2008766,13,-271.2008766,13,-271.2008766,12,-271.2008766,13,-271.2008766,13,-271.2008766,13,-271.2008766]
[29,"Caffeine",11,-667.7356541,11,-667.7356541,11,-667.7356541,11,-667.7356541,11,-667.7356541,11,-667.7356541,11,-667.7356541,12,-667.7356541]
[30,"Menthone",15,-458.4463874,13,-458.4463874,14,-458.4463874,14,-458.4463874,15,-458.4463874,15,-458.4463874,15,-458.4463874,16,-458.4463874]
["S",null,300,null,307,null,309,null,343,null,338,null,297,null,316,null,356]
[31,"ACTHCP","-","oscillation",31,-838.9053214,32,-838.9053214,43,-838.9053214,37,-838.9053214,"-","oscillation","-","oscillation",36,-838.9053214]
[32,"Histamine H+",85,-353.9035357,24,-353.9587458,25,-353.9587458,24,-353.9587458,23,-353.9587458,66,-353.92241,"-","oscillation",21,-353.9587458]
[33,"Hydrazobenzene",41,-563.2052728,25,-563.261583,25,-563.261583,27,-563.2638036,26,-563.2638036,90,-563.2052728,43,-563.2052728,28,-563.2638036]
["S",null,"-",null,80,null,82,null,94,null,86,null,"-",null,"-",null,85]
["SS",null,"-",null,387,null,391,null,437,null,424,null,"-",null,"-",null,441]
[]
[null,"Color codes:"]
[null,"oscillation"]
[null,"converged to TS"]
[null,"converged to higher energy local minimum"]
[null,"Bold letters indicate data used for Table 1"]