├── .gitattributes ├── .github ├── pull_request_template.md └── workflows │ └── ci.yml ├── .gitignore ├── LIMITS ├── Makefile ├── README.md ├── align.cpp ├── align.h ├── atom.cpp ├── atom.h ├── constants.h ├── dft.cpp ├── dft.h ├── iccomp.cpp ├── icoord.cpp ├── icoord.h ├── knnr.cpp ├── knnr.h ├── lsq.cpp ├── lsq.h ├── main.cpp ├── mem.cpp ├── mm_grad.cpp ├── mopac.cpp ├── mopac.h ├── nbo.cpp ├── nbo.h ├── opt.cpp ├── pTable.cpp ├── pTable.h ├── pixi.lock ├── pixi.toml ├── print.cpp ├── print.h ├── qmaked ├── qmakegf ├── rtype.cpp ├── rtype.h ├── rxndb.cpp ├── rxndb.h ├── rxnftr.cpp ├── rxnftr.h ├── stringtools.cpp ├── stringtools.h ├── tm.cpp ├── tutorial ├── LIMITS ├── ZSTRUCT_RUNNING ├── example │ ├── GSMDATA_sub │ ├── LIMITS │ ├── ZSTRUCT_RUNNING │ ├── frozen1.xyz │ ├── frozen2.xyz │ ├── frozen3.xyz │ ├── gfstringq.exe │ ├── gscreate │ ├── inpfileq │ ├── makeIsomerText │ ├── makefrozen │ ├── progress.log │ ├── qcin1 │ ├── qcin2 │ ├── qcin3 │ ├── qend │ ├── qmaked │ ├── qmakeg │ ├── qstart │ ├── react1.xyz │ ├── react2.xyz │ ├── react3.xyz │ ├── scratch │ │ ├── ISOMERS0000 │ │ ├── ISOMERS0001 │ │ ├── ISOMERS0002 │ │ ├── ISOMERS0003 │ │ ├── ISOMERS0004 │ │ ├── ISOMERS0005 │ │ ├── ISOMERS0006 │ │ ├── ISOMERS0007 │ │ ├── ISOMERS0008 │ │ ├── ISOMERS0009 │ │ ├── ISOMERS0010 │ │ ├── ISOMERS0011 │ │ ├── ISOMERS0012 │ │ ├── ISOMERS0013 │ │ ├── ISOMERS0014 │ │ ├── ISOMERS0015 │ │ ├── ISOMERS0016 │ │ ├── ISOMERS0017 │ │ ├── ISOMERS0018 │ │ ├── ISOMERS0019 │ │ ├── ISOMERS0020 │ │ ├── ISOMERS0021 │ │ ├── ISOMERS0022 │ │ ├── ISOMERS0023 │ │ ├── ISOMERS0024 │ │ ├── ISOMERS0025 │ │ ├── ISOMERS0026 │ │ ├── ISOMERS0027 │ │ ├── ISOMERS0028 │ │ ├── ISOMERS0029 │ │ ├── ISOMERS0030 │ │ ├── ISOMERS0031 │ │ ├── ISOMERS0032 │ │ ├── ISOMERS0033 │ │ ├── ISOMERS0034 │ │ ├── ISOMERS0035 │ │ ├── ISOMERS0036 │ │ ├── ISOMERS0037 │ │ ├── ISOMERS0038 │ │ ├── ISOMERS0039 │ │ ├── ISOMERS0040 │ │ ├── ISOMERS0041 │ │ ├── ISOMERS0042 │ │ ├── ISOMERS0043 │ │ ├── ISOMERS0044 │ │ ├── ISOMERS0045 │ │ ├── ISOMERS0046 │ │ ├── ISOMERS0047 │ │ ├── ISOMERS0048 │ │ ├── ISOMERS0049 │ │ ├── ISOMERS0050 │ │ ├── ISOMERS0051 │ │ ├── ISOMERS0052 │ │ ├── ISOMERS0053 │ │ ├── ISOMERS0054 │ │ ├── ISOMERS0055 │ │ ├── ISOMERS0056 │ │ ├── ISOMERS0057 │ │ ├── ISOMERS0058 │ │ ├── ISOMERS0059 │ │ ├── ISOMERS0060 │ │ ├── ISOMERS0061 │ │ ├── ISOMERS0062 │ │ ├── ISOMERS0063 │ │ ├── ISOMERS0064 │ │ ├── ISOMERS0065 │ │ ├── ISOMERS0066 │ │ ├── ISOMERS0067 │ │ ├── ISOMERS0068 │ │ ├── ISOMERS0069 │ │ ├── ISOMERS0070 │ │ ├── ISOMERS0071 │ │ ├── ISOMERS0072 │ │ ├── ISOMERS0073 │ │ ├── ISOMERS0074 │ │ ├── ISOMERS0075 │ │ ├── ISOMERS0076 │ │ ├── ISOMERS0077 │ │ ├── ISOMERS0078 │ │ ├── ISOMERS0079 │ │ ├── ISOMERS0080 │ │ ├── ISOMERS0081 │ │ ├── ISOMERS0082 │ │ ├── ISOMERS0083 │ │ ├── ISOMERS0084 │ │ ├── ISOMERS0085 │ │ ├── ISOMERS0086 │ │ ├── ISOMERS0087 │ │ ├── ISOMERS0088 │ │ ├── ISOMERS0089 │ │ ├── ISOMERS0090 │ │ ├── ISOMERS0091 │ │ ├── ISOMERS0092 │ │ ├── ISOMERS0093 │ │ ├── ISOMERS0094 │ │ ├── ISOMERS0095 │ │ ├── ISOMERS0096 │ │ ├── ISOMERS0097 │ │ ├── ISOMERS0098 │ │ ├── ISOMERS0099 │ │ ├── ISOMERS0100 │ │ ├── ISOMERS0101 │ │ ├── ISOMERS0102 │ │ ├── dftdone0 │ │ ├── dftdone1 │ │ ├── dftdone2 │ │ ├── firstnode.xyz0000 │ │ ├── firstnode.xyz0001 │ │ ├── firstnode.xyz0002 │ │ ├── firstnode.xyz0003 │ │ ├── firstnode.xyz0004 │ │ ├── firstnode.xyz0005 │ │ ├── firstnode.xyz0006 │ │ ├── firstnode.xyz0007 │ │ ├── firstnode.xyz0008 │ │ ├── firstnode.xyz0009 │ │ ├── firstnode.xyz0010 │ │ ├── firstnode.xyz0011 │ │ ├── firstnode.xyz0012 │ │ ├── firstnode.xyz0013 │ │ ├── firstnode.xyz0014 │ │ ├── firstnode.xyz0015 │ │ ├── firstnode.xyz0016 │ │ ├── firstnode.xyz0017 │ │ ├── firstnode.xyz0018 │ │ ├── firstnode.xyz0019 │ │ ├── firstnode.xyz0020 │ │ ├── firstnode.xyz0021 │ │ ├── firstnode.xyz0022 │ │ ├── firstnode.xyz0023 │ │ ├── firstnode.xyz0024 │ │ ├── firstnode.xyz0025 │ │ ├── firstnode.xyz0026 │ │ ├── firstnode.xyz0027 │ │ ├── firstnode.xyz0028 │ │ ├── firstnode.xyz0029 │ │ ├── firstnode.xyz0030 │ │ ├── firstnode.xyz0031 │ │ ├── firstnode.xyz0032 │ │ ├── firstnode.xyz0033 │ │ ├── firstnode.xyz0034 │ │ ├── firstnode.xyz0035 │ │ ├── firstnode.xyz0036 │ │ ├── firstnode.xyz0037 │ │ ├── firstnode.xyz0038 │ │ ├── firstnode.xyz0039 │ │ ├── firstnode.xyz0040 │ │ ├── firstnode.xyz0041 │ │ ├── firstnode.xyz0042 │ │ ├── firstnode.xyz0043 │ │ ├── firstnode.xyz0044 │ │ ├── firstnode.xyz0045 │ │ ├── firstnode.xyz0046 │ │ ├── firstnode.xyz0047 │ │ ├── firstnode.xyz0048 │ │ ├── firstnode.xyz0049 │ │ ├── firstnode.xyz0050 │ │ ├── firstnode.xyz0051 │ │ ├── firstnode.xyz0052 │ │ ├── firstnode.xyz0053 │ │ ├── firstnode.xyz0054 │ │ ├── firstnode.xyz0055 │ │ ├── firstnode.xyz0056 │ │ ├── firstnode.xyz0057 │ │ ├── firstnode.xyz0058 │ │ ├── firstnode.xyz0059 │ │ ├── firstnode.xyz0060 │ │ ├── firstnode.xyz0061 │ │ ├── firstnode.xyz0062 │ │ ├── firstnode.xyz0063 │ │ ├── firstnode.xyz0064 │ │ ├── firstnode.xyz0065 │ │ ├── firstnode.xyz0066 │ │ ├── firstnode.xyz0067 │ │ ├── firstnode.xyz0068 │ │ ├── firstnode.xyz0069 │ │ ├── firstnode.xyz0070 │ │ ├── firstnode.xyz0071 │ │ ├── firstnode.xyz0072 │ │ ├── firstnode.xyz0073 │ │ ├── firstnode.xyz0074 │ │ ├── firstnode.xyz0075 │ │ ├── firstnode.xyz0076 │ │ ├── firstnode.xyz0077 │ │ ├── firstnode.xyz0078 │ │ ├── firstnode.xyz0079 │ │ ├── firstnode.xyz0080 │ │ ├── firstnode.xyz0081 │ │ ├── firstnode.xyz0082 │ │ ├── firstnode.xyz0083 │ │ ├── firstnode.xyz0084 │ │ ├── firstnode.xyz0085 │ │ ├── firstnode.xyz0086 │ │ ├── firstnode.xyz0087 │ │ ├── firstnode.xyz0088 │ │ ├── firstnode.xyz0089 │ │ ├── firstnode.xyz0090 │ │ ├── firstnode.xyz0091 │ │ ├── firstnode.xyz0092 │ │ ├── firstnode.xyz0093 │ │ ├── firstnode.xyz0094 │ │ ├── firstnode.xyz0095 │ │ ├── firstnode.xyz0096 │ │ ├── firstnode.xyz0097 │ │ ├── firstnode.xyz0098 │ │ ├── firstnode.xyz0099 │ │ ├── firstnode.xyz0100 │ │ ├── firstnode.xyz0101 │ │ ├── firstnode.xyz0102 │ │ ├── go_dft │ │ ├── go_dft.qsh │ │ ├── go_gsm_dft │ │ ├── go_gsm_dft.qsh │ │ ├── gsmdone0 │ │ ├── gsmdone1 │ │ ├── gsmdone10 │ │ ├── gsmdone100 │ │ ├── gsmdone101 │ │ ├── gsmdone102 │ │ ├── gsmdone11 │ │ ├── gsmdone12 │ │ ├── gsmdone13 │ │ ├── gsmdone14 │ │ ├── gsmdone15 │ │ ├── gsmdone16 │ │ ├── gsmdone17 │ │ ├── gsmdone18 │ │ ├── gsmdone19 │ │ ├── gsmdone2 │ │ ├── gsmdone20 │ │ ├── gsmdone21 │ │ ├── gsmdone22 │ │ ├── gsmdone23 │ │ ├── gsmdone24 │ │ ├── gsmdone25 │ │ ├── gsmdone26 │ │ ├── gsmdone27 │ │ ├── gsmdone28 │ │ ├── gsmdone29 │ │ ├── gsmdone3 │ │ ├── gsmdone30 │ │ ├── gsmdone31 │ │ ├── gsmdone32 │ │ ├── gsmdone33 │ │ ├── gsmdone34 │ │ ├── gsmdone35 │ │ ├── gsmdone36 │ │ ├── gsmdone37 │ │ ├── gsmdone38 │ │ ├── gsmdone39 │ │ ├── gsmdone4 │ │ ├── gsmdone40 │ │ ├── gsmdone41 │ │ ├── gsmdone42 │ │ ├── gsmdone43 │ │ ├── gsmdone44 │ │ ├── gsmdone45 │ │ ├── gsmdone46 │ │ ├── gsmdone47 │ │ ├── gsmdone48 │ │ ├── gsmdone49 │ │ ├── gsmdone5 │ │ ├── gsmdone50 │ │ ├── gsmdone51 │ │ ├── gsmdone52 │ │ ├── gsmdone53 │ │ ├── gsmdone54 │ │ ├── gsmdone55 │ │ ├── gsmdone56 │ │ ├── gsmdone57 │ │ ├── gsmdone58 │ │ ├── gsmdone59 │ │ ├── gsmdone6 │ │ ├── gsmdone60 │ │ ├── gsmdone61 │ │ ├── gsmdone62 │ │ ├── gsmdone63 │ │ ├── gsmdone64 │ │ ├── gsmdone65 │ │ ├── gsmdone66 │ │ ├── gsmdone67 │ │ ├── gsmdone68 │ │ ├── gsmdone69 │ │ ├── gsmdone7 │ │ ├── gsmdone70 │ │ ├── gsmdone71 │ │ ├── gsmdone72 │ │ ├── gsmdone73 │ │ ├── gsmdone74 │ │ ├── gsmdone75 │ │ ├── gsmdone76 │ │ ├── gsmdone77 │ │ ├── gsmdone78 │ │ ├── gsmdone79 │ │ ├── gsmdone8 │ │ ├── gsmdone80 │ │ ├── gsmdone81 │ │ ├── gsmdone82 │ │ ├── gsmdone83 │ │ ├── gsmdone84 │ │ ├── gsmdone85 │ │ ├── gsmdone86 │ │ ├── gsmdone87 │ │ ├── gsmdone88 │ │ ├── gsmdone89 │ │ ├── gsmdone9 │ │ ├── gsmdone90 │ │ ├── gsmdone91 │ │ ├── gsmdone92 │ │ ├── gsmdone93 │ │ ├── gsmdone94 │ │ ├── gsmdone95 │ │ ├── gsmdone96 │ │ ├── gsmdone97 │ │ ├── gsmdone98 │ │ ├── gsmdone99 │ │ ├── initial0000.xyz │ │ ├── initial0001.xyz │ │ ├── initial0002.xyz │ │ ├── initial0003.xyz │ │ ├── initial0004.xyz │ │ ├── initial0005.xyz │ │ ├── initial0006.xyz │ │ ├── initial0007.xyz │ │ ├── initial0008.xyz │ │ ├── initial0009.xyz │ │ ├── initial0010.xyz │ │ ├── initial0011.xyz │ │ ├── initial0012.xyz │ │ ├── initial0013.xyz │ │ ├── initial0014.xyz │ │ ├── initial0015.xyz │ │ ├── initial0016.xyz │ │ ├── initial0017.xyz │ │ ├── initial0018.xyz │ │ ├── initial0019.xyz │ │ ├── initial0020.xyz │ │ ├── initial0021.xyz │ │ ├── initial0022.xyz │ │ ├── initial0023.xyz │ │ ├── initial0024.xyz │ │ ├── initial0025.xyz │ │ ├── initial0026.xyz │ │ ├── initial0027.xyz │ │ ├── initial0028.xyz │ │ ├── initial0029.xyz │ │ ├── initial0030.xyz │ │ ├── initial0031.xyz │ │ ├── initial0032.xyz │ │ ├── initial0033.xyz │ │ ├── initial0034.xyz │ │ ├── initial0035.xyz │ │ ├── initial0036.xyz │ │ ├── initial0037.xyz │ │ ├── initial0038.xyz │ │ ├── initial0039.xyz │ │ ├── initial0040.xyz │ │ ├── initial0041.xyz │ │ ├── initial0042.xyz │ │ ├── initial0043.xyz │ │ ├── initial0044.xyz │ │ ├── initial0045.xyz │ │ ├── initial0046.xyz │ │ ├── initial0047.xyz │ │ ├── initial0048.xyz │ │ ├── initial0049.xyz │ │ ├── initial0050.xyz │ │ ├── initial0051.xyz │ │ ├── initial0052.xyz │ │ ├── initial0053.xyz │ │ ├── initial0054.xyz │ │ ├── initial0055.xyz │ │ ├── initial0056.xyz │ │ ├── initial0057.xyz │ │ ├── initial0058.xyz │ │ ├── initial0059.xyz │ │ ├── initial0060.xyz │ │ ├── initial0061.xyz │ │ ├── initial0062.xyz │ │ ├── initial0063.xyz │ │ ├── initial0064.xyz │ │ ├── initial0065.xyz │ │ ├── initial0066.xyz │ │ ├── initial0067.xyz │ │ ├── initial0068.xyz │ │ ├── initial0069.xyz │ │ ├── initial0070.xyz │ │ ├── initial0071.xyz │ │ ├── initial0072.xyz │ │ ├── initial0073.xyz │ │ ├── initial0074.xyz │ │ ├── initial0075.xyz │ │ ├── initial0076.xyz │ │ ├── initial0077.xyz │ │ ├── initial0078.xyz │ │ ├── initial0079.xyz │ │ ├── initial0080.xyz │ │ ├── initial0081.xyz │ │ ├── initial0082.xyz │ │ ├── initial0083.xyz │ │ ├── initial0084.xyz │ │ ├── initial0085.xyz │ │ ├── initial0086.xyz │ │ ├── initial0087.xyz │ │ ├── initial0088.xyz │ │ ├── initial0089.xyz │ │ ├── initial0090.xyz │ │ ├── initial0091.xyz │ │ ├── initial0092.xyz │ │ ├── initial0093.xyz │ │ ├── initial0094.xyz │ │ ├── initial0095.xyz │ │ ├── initial0096.xyz │ │ ├── initial0097.xyz │ │ ├── initial0098.xyz │ │ ├── initial0099.xyz │ │ ├── initial0100.xyz │ │ ├── initial0101.xyz │ │ ├── initial0102.xyz │ │ ├── intopt0001.xyz │ │ ├── intopt0005.xyz │ │ ├── intopt0006.xyz │ │ ├── intopt0008.xyz │ │ ├── intopt0009.xyz │ │ ├── intopt0010.xyz │ │ ├── intopt0011.xyz │ │ ├── intopt0012.xyz │ │ ├── intopt0013.xyz │ │ ├── intopt0015.xyz │ │ ├── intopt0016.xyz │ │ ├── intopt0017.xyz │ │ ├── intopt0018.xyz │ │ ├── intopt0019.xyz │ │ ├── intopt0020.xyz │ │ ├── intopt0021.xyz │ │ ├── intopt0022.xyz │ │ ├── intopt0023.xyz │ │ ├── intopt0024.xyz │ │ ├── intopt0025.xyz │ │ ├── intopt0026.xyz │ │ ├── intopt0027.xyz │ │ ├── intopt0028.xyz │ │ ├── intopt0029.xyz │ │ ├── intopt0030.xyz │ │ ├── intopt0031.xyz │ │ ├── intopt0032.xyz │ │ ├── intopt0033.xyz │ │ ├── intopt0034.xyz │ │ ├── intopt0035.xyz │ │ ├── intopt0036.xyz │ │ ├── intopt0037.xyz │ │ ├── intopt0038.xyz │ │ ├── intopt0039.xyz │ │ ├── intopt0040.xyz │ │ ├── intopt0041.xyz │ │ ├── intopt0042.xyz │ │ ├── intopt0043.xyz │ │ ├── intopt0045.xyz │ │ ├── intopt0046.xyz │ │ ├── intopt0047.xyz │ │ ├── intopt0048.xyz │ │ ├── intopt0049.xyz │ │ ├── intopt0050.xyz │ │ ├── intopt0051.xyz │ │ ├── intopt0052.xyz │ │ ├── intopt0053.xyz │ │ ├── intopt0054.xyz │ │ ├── intopt0055.xyz │ │ ├── intopt0056.xyz │ │ ├── intopt0057.xyz │ │ ├── intopt0058.xyz │ │ ├── intopt0059.xyz │ │ ├── intopt0060.xyz │ │ ├── intopt0061.xyz │ │ ├── intopt0062.xyz │ │ ├── intopt0063.xyz │ │ ├── intopt0064.xyz │ │ ├── intopt0065.xyz │ │ ├── intopt0066.xyz │ │ ├── intopt0068.xyz │ │ ├── intopt0069.xyz │ │ ├── intopt0070.xyz │ │ ├── intopt0071.xyz │ │ ├── intopt0076.xyz │ │ ├── intopt0077.xyz │ │ ├── intopt0078.xyz │ │ ├── intopt0079.xyz │ │ ├── intopt0080.xyz │ │ ├── intopt0081.xyz │ │ ├── intopt0082.xyz │ │ ├── intopt0083.xyz │ │ ├── intopt0084.xyz │ │ ├── intopt0085.xyz │ │ ├── intopt0086.xyz │ │ ├── intopt0087.xyz │ │ ├── intopt0088.xyz │ │ ├── intopt0089.xyz │ │ ├── intopt0090.xyz │ │ ├── intopt0091.xyz │ │ ├── intopt0092.xyz │ │ ├── intopt0093.xyz │ │ ├── intopt0094.xyz │ │ ├── intopt0095.xyz │ │ ├── intopt0096.xyz │ │ ├── intopt0098.xyz │ │ ├── intopt0100.xyz │ │ ├── intopt0102.xyz │ │ ├── lastnode.xyz0018 │ │ ├── lastnode.xyz0020 │ │ ├── lastnode.xyz0021 │ │ ├── lastnode.xyz0022 │ │ ├── lastnode.xyz0023 │ │ ├── lastnode.xyz0024 │ │ ├── lastnode.xyz0025 │ │ ├── lastnode.xyz0026 │ │ ├── lastnode.xyz0028 │ │ ├── lastnode.xyz0029 │ │ ├── lastnode.xyz0035 │ │ ├── lastnode.xyz0039 │ │ ├── lastnode.xyz0042 │ │ ├── lastnode.xyz0045 │ │ ├── lastnode.xyz0046 │ │ ├── lastnode.xyz0054 │ │ ├── lastnode.xyz0055 │ │ ├── lastnode.xyz0056 │ │ ├── lastnode.xyz0057 │ │ ├── lastnode.xyz0059 │ │ ├── lastnode.xyz0060 │ │ ├── lastnode.xyz0061 │ │ ├── lastnode.xyz0062 │ │ ├── lastnode.xyz0068 │ │ ├── lastnode.xyz0071 │ │ ├── lastnode.xyz0079 │ │ ├── lastnode.xyz0082 │ │ ├── lastnode.xyz0083 │ │ ├── lastnode.xyz0086 │ │ ├── lastnode.xyz0087 │ │ ├── lastnode.xyz0090 │ │ ├── lastnode.xyz0091 │ │ ├── lastnode.xyz0092 │ │ ├── lastnode.xyz0093 │ │ ├── lastnode.xyz0094 │ │ ├── paragsm0000 │ │ ├── paragsm0001 │ │ ├── paragsm0002 │ │ ├── paragsm0003 │ │ ├── paragsm0004 │ │ ├── paragsm0005 │ │ ├── paragsm0006 │ │ ├── paragsm0007 │ │ ├── paragsm0008 │ │ ├── paragsm0009 │ │ ├── paragsm0010 │ │ ├── paragsm0011 │ │ ├── paragsm0012 │ │ ├── paragsm0013 │ │ ├── paragsm0014 │ │ ├── paragsm0015 │ │ ├── paragsm0016 │ │ ├── paragsm0017 │ │ ├── paragsm0018 │ │ ├── paragsm0019 │ │ ├── paragsm0020 │ │ ├── paragsm0021 │ │ ├── paragsm0022 │ │ ├── paragsm0023 │ │ ├── paragsm0024 │ │ ├── paragsm0025 │ │ ├── paragsm0026 │ │ ├── paragsm0027 │ │ ├── paragsm0028 │ │ ├── paragsm0029 │ │ ├── paragsm0030 │ │ ├── paragsm0031 │ │ ├── paragsm0032 │ │ ├── paragsm0033 │ │ ├── paragsm0034 │ │ ├── paragsm0035 │ │ ├── paragsm0036 │ │ ├── paragsm0037 │ │ ├── paragsm0038 │ │ ├── paragsm0039 │ │ ├── paragsm0040 │ │ ├── paragsm0041 │ │ ├── paragsm0042 │ │ ├── paragsm0043 │ │ ├── paragsm0044 │ │ ├── paragsm0045 │ │ ├── paragsm0046 │ │ ├── paragsm0047 │ │ ├── paragsm0048 │ │ ├── paragsm0049 │ │ ├── paragsm0050 │ │ ├── paragsm0051 │ │ ├── paragsm0052 │ │ ├── paragsm0053 │ │ ├── paragsm0054 │ │ ├── paragsm0055 │ │ ├── paragsm0056 │ │ ├── paragsm0057 │ │ ├── paragsm0058 │ │ ├── paragsm0059 │ │ ├── paragsm0060 │ │ ├── paragsm0061 │ │ ├── paragsm0062 │ │ ├── paragsm0063 │ │ ├── paragsm0064 │ │ ├── paragsm0065 │ │ ├── paragsm0066 │ │ ├── paragsm0067 │ │ ├── paragsm0068 │ │ ├── paragsm0069 │ │ ├── paragsm0070 │ │ ├── paragsm0071 │ │ ├── paragsm0072 │ │ ├── paragsm0073 │ │ ├── paragsm0074 │ │ ├── paragsm0075 │ │ ├── paragsm0076 │ │ ├── paragsm0077 │ │ ├── paragsm0078 │ │ ├── paragsm0079 │ │ ├── paragsm0080 │ │ ├── paragsm0081 │ │ ├── paragsm0082 │ │ ├── paragsm0083 │ │ ├── paragsm0084 │ │ ├── paragsm0085 │ │ ├── paragsm0086 │ │ ├── paragsm0087 │ │ ├── paragsm0088 │ │ ├── paragsm0089 │ │ ├── paragsm0090 │ │ ├── paragsm0091 │ │ ├── paragsm0092 │ │ ├── paragsm0093 │ │ ├── paragsm0094 │ │ ├── paragsm0095 │ │ ├── paragsm0096 │ │ ├── paragsm0097 │ │ ├── paragsm0098 │ │ ├── paragsm0099 │ │ ├── paragsm0100 │ │ ├── paragsm0101 │ │ ├── paragsm0102 │ │ ├── qcsave0000.ics │ │ ├── qcsave0001.ics │ │ ├── qcsave0002.ics │ │ ├── qcsave0003.ics │ │ ├── qcsave0004.ics │ │ ├── qcsave0005.ics │ │ ├── qcsave0006.ics │ │ ├── qcsave0007.ics │ │ ├── qcsave0008.ics │ │ ├── qcsave0009.ics │ │ ├── qcsave0010.ics │ │ ├── qcsave0011.ics │ │ ├── qcsave0012.ics │ │ ├── qcsave0013.ics │ │ ├── qcsave0014.ics │ │ ├── qcsave0015.ics │ │ ├── qcsave0016.ics │ │ ├── qcsave0017.ics │ │ ├── qcsave0018.ics │ │ ├── qcsave0019.ics │ │ ├── qcsave0020.ics │ │ ├── qcsave0021.ics │ │ ├── qcsave0022.ics │ │ ├── qcsave0023.ics │ │ ├── qcsave0024.ics │ │ ├── qcsave0025.ics │ │ ├── qcsave0026.ics │ │ ├── qcsave0027.ics │ │ ├── qcsave0028.ics │ │ ├── qcsave0029.ics │ │ ├── qcsave0030.ics │ │ ├── qcsave0031.ics │ │ ├── qcsave0032.ics │ │ ├── qcsave0033.ics │ │ ├── qcsave0034.ics │ │ ├── qcsave0035.ics │ │ ├── qcsave0036.ics │ │ ├── qcsave0037.ics │ │ ├── qcsave0038.ics │ │ ├── qcsave0039.ics │ │ ├── qcsave0040.ics │ │ ├── qcsave0041.ics │ │ ├── qcsave0042.ics │ │ ├── qcsave0043.ics │ │ ├── qcsave0044.ics │ │ ├── qcsave0045.ics │ │ ├── qcsave0046.ics │ │ ├── qcsave0047.ics │ │ ├── qcsave0048.ics │ │ ├── qcsave0049.ics │ │ ├── qcsave0050.ics │ │ ├── qcsave0051.ics │ │ ├── qcsave0052.ics │ │ ├── qcsave0053.ics │ │ ├── qcsave0054.ics │ │ ├── qcsave0055.ics │ │ ├── qcsave0056.ics │ │ ├── qcsave0057.ics │ │ ├── qcsave0058.ics │ │ ├── qcsave0059.ics │ │ ├── qcsave0060.ics │ │ ├── qcsave0061.ics │ │ ├── qcsave0062.ics │ │ ├── qcsave0063.ics │ │ ├── qcsave0064.ics │ │ ├── qcsave0065.ics │ │ ├── qcsave0066.ics │ │ ├── qcsave0067.ics │ │ ├── qcsave0068.ics │ │ ├── qcsave0069.ics │ │ ├── qcsave0070.ics │ │ ├── qcsave0071.ics │ │ ├── qcsave0072.ics │ │ ├── qcsave0073.ics │ │ ├── qcsave0074.ics │ │ ├── qcsave0075.ics │ │ ├── qcsave0076.ics │ │ ├── qcsave0077.ics │ │ ├── qcsave0078.ics │ │ ├── qcsave0079.ics │ │ ├── qcsave0080.ics │ │ ├── qcsave0081.ics │ │ ├── qcsave0082.ics │ │ ├── qcsave0083.ics │ │ ├── qcsave0084.ics │ │ ├── qcsave0085.ics │ │ ├── qcsave0086.ics │ │ ├── qcsave0087.ics │ │ ├── qcsave0088.ics │ │ ├── qcsave0089.ics │ │ ├── qcsave0090.ics │ │ ├── qcsave0091.ics │ │ ├── qcsave0092.ics │ │ ├── qcsave0093.ics │ │ ├── qcsave0094.ics │ │ ├── qcsave0095.ics │ │ ├── qcsave0096.ics │ │ ├── qcsave0097.ics │ │ ├── qcsave0098.ics │ │ ├── qcsave0099.ics │ │ ├── qcsave0100.ics │ │ ├── qcsave0101.ics │ │ ├── qcsave0102.ics │ │ ├── reactdft0000 │ │ ├── reactdft0000.out │ │ ├── reactdft0001 │ │ ├── reactdft0001.out │ │ ├── reactdft0002 │ │ ├── reactdft0002.out │ │ ├── rpair0000.xyz │ │ ├── rpair0001.xyz │ │ ├── rpair0002.xyz │ │ ├── rpair0003.xyz │ │ ├── rpair0004.xyz │ │ ├── tsq0000.xyz │ │ ├── tsq0016.xyz │ │ ├── tsq0018.xyz │ │ ├── tsq0020.xyz │ │ ├── tsq0021.xyz │ │ ├── tsq0022.xyz │ │ ├── tsq0023.xyz │ │ ├── tsq0024.xyz │ │ ├── tsq0025.xyz │ │ ├── tsq0026.xyz │ │ ├── tsq0028.xyz │ │ ├── tsq0029.xyz │ │ ├── tsq0032.xyz │ │ ├── tsq0033.xyz │ │ ├── tsq0034.xyz │ │ ├── tsq0035.xyz │ │ ├── tsq0036.xyz │ │ ├── tsq0037.xyz │ │ ├── tsq0038.xyz │ │ ├── tsq0039.xyz │ │ ├── tsq0041.xyz │ │ ├── tsq0042.xyz │ │ ├── tsq0043.xyz │ │ ├── tsq0045.xyz │ │ ├── tsq0046.xyz │ │ ├── tsq0047.xyz │ │ ├── tsq0048.xyz │ │ ├── tsq0054.xyz │ │ ├── tsq0055.xyz │ │ ├── tsq0056.xyz │ │ ├── tsq0057.xyz │ │ ├── tsq0059.xyz │ │ ├── tsq0060.xyz │ │ ├── tsq0061.xyz │ │ ├── tsq0062.xyz │ │ ├── tsq0065.xyz │ │ ├── tsq0068.xyz │ │ ├── tsq0071.xyz │ │ ├── tsq0077.xyz │ │ ├── tsq0079.xyz │ │ ├── tsq0080.xyz │ │ ├── tsq0082.xyz │ │ ├── tsq0083.xyz │ │ ├── tsq0085.xyz │ │ ├── tsq0086.xyz │ │ ├── tsq0087.xyz │ │ ├── tsq0090.xyz │ │ ├── tsq0091.xyz │ │ ├── tsq0092.xyz │ │ ├── tsq0093.xyz │ │ ├── tsq0094.xyz │ │ ├── xyzfile.xyz04 │ │ ├── xyzfile.xyz05 │ │ ├── xyzfile.xyz06 │ │ ├── xyzfile.xyz07 │ │ ├── xyzfile.xyz08 │ │ ├── xyzfile.xyz09 │ │ ├── xyzfile.xyz10 │ │ ├── xyzfile.xyz11 │ │ ├── xyzfile.xyz12 │ │ ├── xyzfile.xyz13 │ │ ├── xyzfile.xyz14 │ │ ├── xyzfile.xyz15 │ │ ├── xyzfile.xyz16 │ │ ├── xyzfile.xyz17 │ │ ├── xyzfile.xyz18 │ │ ├── xyzfile.xyz19 │ │ ├── xyzfile.xyz20 │ │ ├── xyzfile.xyz21 │ │ ├── xyzfile.xyz23 │ │ ├── xyzfile.xyz24 │ │ ├── xyzfile.xyz26 │ │ └── xyzfile.xyz28 │ ├── status │ ├── stringfile.xyz0000 │ ├── stringfile.xyz0000g │ ├── stringfile.xyz0000g1 │ ├── stringfile.xyz0001 │ ├── stringfile.xyz0001g │ ├── stringfile.xyz0001g1 │ ├── stringfile.xyz0001g2 │ ├── stringfile.xyz0001g3 │ ├── stringfile.xyz0002 │ ├── stringfile.xyz0002g1 │ ├── stringfile.xyz0003 │ ├── stringfile.xyz0003g1 │ ├── stringfile.xyz0004 │ ├── stringfile.xyz0004g1 │ ├── stringfile.xyz0005 │ ├── stringfile.xyz0005g │ ├── stringfile.xyz0005g1 │ ├── stringfile.xyz0005g2 │ ├── stringfile.xyz0005g3 │ ├── stringfile.xyz0006 │ ├── stringfile.xyz0006g │ ├── stringfile.xyz0006g1 │ ├── stringfile.xyz0006g2 │ ├── stringfile.xyz0006g4 │ ├── stringfile.xyz0007 │ ├── stringfile.xyz0007g1 │ ├── stringfile.xyz0008 │ ├── stringfile.xyz0008g1 │ ├── stringfile.xyz0009 │ ├── stringfile.xyz0009g1 │ ├── stringfile.xyz0010 │ ├── stringfile.xyz0010g1 │ ├── stringfile.xyz0011 │ ├── stringfile.xyz0011g │ ├── stringfile.xyz0011g1 │ ├── stringfile.xyz0012 │ ├── stringfile.xyz0012g │ ├── stringfile.xyz0012g1 │ ├── stringfile.xyz0013 │ ├── stringfile.xyz0013g │ ├── stringfile.xyz0013g1 │ ├── stringfile.xyz0013g2 │ ├── stringfile.xyz0013g3 │ ├── stringfile.xyz0014 │ ├── stringfile.xyz0014g1 │ ├── stringfile.xyz0015 │ ├── stringfile.xyz0015g │ ├── stringfile.xyz0015g1 │ ├── stringfile.xyz0015g2 │ ├── stringfile.xyz0016 │ ├── stringfile.xyz0016g │ ├── stringfile.xyz0016g1 │ ├── stringfile.xyz0016g2 │ ├── stringfile.xyz0016g3 │ ├── stringfile.xyz0017 │ ├── stringfile.xyz0017g │ ├── stringfile.xyz0017g1 │ ├── stringfile.xyz0017g2 │ ├── stringfile.xyz0018 │ ├── stringfile.xyz0018fr │ ├── stringfile.xyz0018g │ ├── stringfile.xyz0018g1 │ ├── stringfile.xyz0019 │ ├── stringfile.xyz0019g │ ├── stringfile.xyz0019g1 │ ├── stringfile.xyz0020 │ ├── stringfile.xyz0020fr │ ├── stringfile.xyz0020g │ ├── stringfile.xyz0020g1 │ ├── stringfile.xyz0021 │ ├── stringfile.xyz0021fr │ ├── stringfile.xyz0021g │ ├── stringfile.xyz0021g1 │ ├── stringfile.xyz0021g2 │ ├── stringfile.xyz0022 │ ├── stringfile.xyz0022fr │ ├── stringfile.xyz0022g │ ├── stringfile.xyz0022g1 │ ├── stringfile.xyz0023 │ ├── stringfile.xyz0023fr │ ├── stringfile.xyz0023g │ ├── stringfile.xyz0023g1 │ ├── stringfile.xyz0024 │ ├── stringfile.xyz0024fr │ ├── stringfile.xyz0024g │ ├── stringfile.xyz0024g1 │ ├── stringfile.xyz0025 │ ├── stringfile.xyz0025fr │ ├── stringfile.xyz0025g │ ├── stringfile.xyz0025g1 │ ├── stringfile.xyz0026 │ ├── stringfile.xyz0026fr │ ├── stringfile.xyz0026g │ ├── stringfile.xyz0026g1 │ ├── stringfile.xyz0027 │ ├── stringfile.xyz0027g │ ├── stringfile.xyz0027g1 │ ├── stringfile.xyz0027g2 │ ├── stringfile.xyz0028 │ ├── stringfile.xyz0028fr │ ├── stringfile.xyz0028g │ ├── stringfile.xyz0028g1 │ ├── stringfile.xyz0029 │ ├── stringfile.xyz0029fr │ ├── stringfile.xyz0029g │ ├── stringfile.xyz0029g1 │ ├── stringfile.xyz0030 │ ├── stringfile.xyz0030g1 │ ├── stringfile.xyz0031 │ ├── stringfile.xyz0031g1 │ ├── stringfile.xyz0032 │ ├── stringfile.xyz0032g │ ├── stringfile.xyz0032g1 │ ├── stringfile.xyz0032g2 │ ├── stringfile.xyz0032g3 │ ├── stringfile.xyz0033 │ ├── stringfile.xyz0033g │ ├── stringfile.xyz0033g1 │ ├── stringfile.xyz0033g2 │ ├── stringfile.xyz0033g3 │ ├── stringfile.xyz0033g4 │ ├── stringfile.xyz0034 │ ├── stringfile.xyz0034g │ ├── stringfile.xyz0034g1 │ ├── stringfile.xyz0035 │ ├── stringfile.xyz0035fr │ ├── stringfile.xyz0035g │ ├── stringfile.xyz0035g1 │ ├── stringfile.xyz0036 │ ├── stringfile.xyz0036g │ ├── stringfile.xyz0036g1 │ ├── stringfile.xyz0036g2 │ ├── stringfile.xyz0037 │ ├── stringfile.xyz0037fr │ ├── stringfile.xyz0037g │ ├── stringfile.xyz0037g1 │ ├── stringfile.xyz0037g2 │ ├── stringfile.xyz0038 │ ├── stringfile.xyz0038fr │ ├── stringfile.xyz0038g │ ├── stringfile.xyz0038g1 │ ├── stringfile.xyz0039 │ ├── stringfile.xyz0039fr │ ├── stringfile.xyz0039g │ ├── stringfile.xyz0039g1 │ ├── stringfile.xyz0039g3 │ ├── stringfile.xyz0040 │ ├── stringfile.xyz0040g │ ├── stringfile.xyz0040g1 │ ├── stringfile.xyz0040g2 │ ├── stringfile.xyz0040g3 │ ├── stringfile.xyz0041 │ ├── stringfile.xyz0041g │ ├── stringfile.xyz0041g1 │ ├── stringfile.xyz0041g2 │ ├── stringfile.xyz0042 │ ├── stringfile.xyz0042fr │ ├── stringfile.xyz0042g │ ├── stringfile.xyz0042g1 │ ├── stringfile.xyz0043 │ ├── stringfile.xyz0043g │ ├── stringfile.xyz0043g1 │ ├── stringfile.xyz0043g2 │ ├── stringfile.xyz0043g3 │ ├── stringfile.xyz0044 │ ├── stringfile.xyz0044g1 │ ├── stringfile.xyz0045 │ ├── stringfile.xyz0045fr │ ├── stringfile.xyz0045g │ ├── stringfile.xyz0045g1 │ ├── stringfile.xyz0045g2 │ ├── stringfile.xyz0046 │ ├── stringfile.xyz0046fr │ ├── stringfile.xyz0046g │ ├── stringfile.xyz0046g1 │ ├── stringfile.xyz0046g2 │ ├── stringfile.xyz0046g3 │ ├── stringfile.xyz0047 │ ├── stringfile.xyz0047g │ ├── stringfile.xyz0047g1 │ ├── stringfile.xyz0047g2 │ ├── stringfile.xyz0048 │ ├── stringfile.xyz0048g │ ├── stringfile.xyz0048g1 │ ├── stringfile.xyz0048g2 │ ├── stringfile.xyz0049 │ ├── stringfile.xyz0049g1 │ ├── stringfile.xyz0050 │ ├── stringfile.xyz0050g │ ├── stringfile.xyz0050g1 │ ├── stringfile.xyz0050g2 │ ├── stringfile.xyz0051 │ ├── stringfile.xyz0051g1 │ ├── stringfile.xyz0052 │ ├── stringfile.xyz0052g1 │ ├── stringfile.xyz0053 │ ├── stringfile.xyz0053g1 │ ├── stringfile.xyz0054 │ ├── stringfile.xyz0054fr │ ├── stringfile.xyz0054g │ ├── stringfile.xyz0054g1 │ ├── stringfile.xyz0055 │ ├── stringfile.xyz0055fr │ ├── stringfile.xyz0055g │ ├── stringfile.xyz0055g1 │ ├── stringfile.xyz0056 │ ├── stringfile.xyz0056fr │ ├── stringfile.xyz0056g │ ├── stringfile.xyz0056g1 │ ├── stringfile.xyz0057 │ ├── stringfile.xyz0057fr │ ├── stringfile.xyz0057g │ ├── stringfile.xyz0057g1 │ ├── stringfile.xyz0058 │ ├── stringfile.xyz0058g │ ├── stringfile.xyz0058g1 │ ├── stringfile.xyz0059 │ ├── stringfile.xyz0059fr │ ├── stringfile.xyz0059g │ ├── stringfile.xyz0059g1 │ ├── stringfile.xyz0060 │ ├── stringfile.xyz0060fr │ ├── stringfile.xyz0060g │ ├── stringfile.xyz0060g1 │ ├── stringfile.xyz0061 │ ├── stringfile.xyz0061fr │ ├── stringfile.xyz0061g │ ├── stringfile.xyz0061g1 │ ├── stringfile.xyz0062 │ ├── stringfile.xyz0062fr │ ├── stringfile.xyz0062g │ ├── stringfile.xyz0062g1 │ ├── stringfile.xyz0063 │ ├── stringfile.xyz0063g1 │ ├── stringfile.xyz0064 │ ├── stringfile.xyz0064g │ ├── stringfile.xyz0064g1 │ ├── stringfile.xyz0064g2 │ ├── stringfile.xyz0065 │ ├── stringfile.xyz0065g │ ├── stringfile.xyz0065g1 │ ├── stringfile.xyz0066 │ ├── stringfile.xyz0066g1 │ ├── stringfile.xyz0067 │ ├── stringfile.xyz0067g1 │ ├── stringfile.xyz0068 │ ├── stringfile.xyz0068fr │ ├── stringfile.xyz0068g │ ├── stringfile.xyz0068g1 │ ├── stringfile.xyz0068g2 │ ├── stringfile.xyz0069 │ ├── stringfile.xyz0069g │ ├── stringfile.xyz0069g1 │ ├── stringfile.xyz0069g2 │ ├── stringfile.xyz0069g3 │ ├── stringfile.xyz0070 │ ├── stringfile.xyz0070g1 │ ├── stringfile.xyz0071 │ ├── stringfile.xyz0071fr │ ├── stringfile.xyz0071g │ ├── stringfile.xyz0071g1 │ ├── stringfile.xyz0072g1 │ ├── stringfile.xyz0073g1 │ ├── stringfile.xyz0074g1 │ ├── stringfile.xyz0075 │ ├── stringfile.xyz0075g1 │ ├── stringfile.xyz0076 │ ├── stringfile.xyz0076g1 │ ├── stringfile.xyz0077 │ ├── stringfile.xyz0077fr │ ├── stringfile.xyz0077g │ ├── stringfile.xyz0077g1 │ ├── stringfile.xyz0078 │ ├── stringfile.xyz0078g │ ├── stringfile.xyz0078g1 │ ├── stringfile.xyz0078g2 │ ├── stringfile.xyz0079 │ ├── stringfile.xyz0079g │ ├── stringfile.xyz0079g1 │ ├── stringfile.xyz0079g2 │ ├── stringfile.xyz0079g3 │ ├── stringfile.xyz0080 │ ├── stringfile.xyz0080g │ ├── stringfile.xyz0080g1 │ ├── stringfile.xyz0080g2 │ ├── stringfile.xyz0080g3 │ ├── stringfile.xyz0081 │ ├── stringfile.xyz0081g │ ├── stringfile.xyz0081g1 │ ├── stringfile.xyz0081g2 │ ├── stringfile.xyz0082 │ ├── stringfile.xyz0082fr │ ├── stringfile.xyz0082g │ ├── stringfile.xyz0082g1 │ ├── stringfile.xyz0083 │ ├── stringfile.xyz0083fr │ ├── stringfile.xyz0083g │ ├── stringfile.xyz0083g1 │ ├── stringfile.xyz0084 │ ├── stringfile.xyz0084g │ ├── stringfile.xyz0084g1 │ ├── stringfile.xyz0084g2 │ ├── stringfile.xyz0084g3 │ ├── stringfile.xyz0084g4 │ ├── stringfile.xyz0085 │ ├── stringfile.xyz0085g │ ├── stringfile.xyz0085g1 │ ├── stringfile.xyz0086 │ ├── stringfile.xyz0086fr │ ├── stringfile.xyz0086g │ ├── stringfile.xyz0086g1 │ ├── stringfile.xyz0087 │ ├── stringfile.xyz0087fr │ ├── stringfile.xyz0087g │ ├── stringfile.xyz0087g1 │ ├── stringfile.xyz0088 │ ├── stringfile.xyz0088g │ ├── stringfile.xyz0088g1 │ ├── stringfile.xyz0088g2 │ ├── stringfile.xyz0089 │ ├── stringfile.xyz0089g1 │ ├── stringfile.xyz0090 │ ├── stringfile.xyz0090fr │ ├── stringfile.xyz0090g │ ├── stringfile.xyz0090g1 │ ├── stringfile.xyz0091 │ ├── stringfile.xyz0091fr │ ├── stringfile.xyz0091g │ ├── stringfile.xyz0091g1 │ ├── stringfile.xyz0092 │ ├── stringfile.xyz0092fr │ ├── stringfile.xyz0092g │ ├── stringfile.xyz0092g1 │ ├── stringfile.xyz0093 │ ├── stringfile.xyz0093fr │ ├── stringfile.xyz0093g │ ├── stringfile.xyz0093g1 │ ├── stringfile.xyz0094 │ ├── stringfile.xyz0094fr │ ├── stringfile.xyz0094g │ ├── stringfile.xyz0094g1 │ ├── stringfile.xyz0095 │ ├── stringfile.xyz0095g1 │ ├── stringfile.xyz0096 │ ├── stringfile.xyz0096g1 │ ├── stringfile.xyz0097 │ ├── stringfile.xyz0097g │ ├── stringfile.xyz0097g1 │ ├── stringfile.xyz0098 │ ├── stringfile.xyz0098g1 │ ├── stringfile.xyz0099 │ ├── stringfile.xyz0099g │ ├── stringfile.xyz0099g1 │ ├── stringfile.xyz0100 │ ├── stringfile.xyz0100g1 │ ├── stringfile.xyz0101 │ ├── stringfile.xyz0101g1 │ ├── stringfile.xyz0102 │ ├── stringfile.xyz0102g │ ├── stringfile.xyz0102g1 │ ├── stringfile.xyz0102g2 │ ├── updatei │ ├── zstruct.exe │ └── zstruct.qsh ├── frozen1.xyz ├── frozen2.xyz ├── gscreate ├── inpfileq ├── makeInitialText ├── makeIsomerText ├── makefrozen ├── progress.log ├── qend ├── qmake_dft ├── qmake_gsm ├── qstart ├── react1.xyz ├── react2.xyz ├── status └── zstruct.qsh ├── utils.cpp ├── utils.h ├── write.cpp ├── zstruct.cpp └── zstruct.h /.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZimmermanGroup/ZStruct/HEAD/.gitattributes -------------------------------------------------------------------------------- /.github/pull_request_template.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZimmermanGroup/ZStruct/HEAD/.github/pull_request_template.md -------------------------------------------------------------------------------- /.github/workflows/ci.yml: -------------------------------------------------------------------------------- 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