Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2 argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 78946 ######################## # # NWChemJobId: 5a10eca649db989c7fdcae62 # # NWChem Input Generation (tnt_submit5) - The current time is Sat Nov 18 18:29:43 2017 # - adding tag osmiles:ClCC(CCl)Cl:osmiles hrotorresubmitjob: 40345 :hrotorresubmitjob to input deck. # # - pubchem_synonyms = ['1,2,3-TRICHLOROPROPANE', '96-18-4', 'Trichlorohydrin', 'Allyl trichloride', 'Propane, 1,2,3-trichloro-', 'Glycerol trichlorohydrin', 'Glyceryl trichlorohydrin', 'NCI-C60220', 'NSC 35403', 'CCRIS 5874', 'HSDB 1340', 'EINECS 202-48 # # - queue_number = 78946 # - mformula = C3Cl3H5 # - name = ClCC(CCl)Cl # - smiles = ClCC(CCl)Cl # - csmiles = ClCC(CCl)Cl # - InChI = InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2 # - InChIKey = CFXQEHVMCRXUSD-UHFFFAOYSA-N # - pubchem_cid = 7285 # - pubchem_smiles = C(C(CCl)Cl)Cl # - pubchem_iupac = 1,2,3-trichloropropane # - pubchem_synonym0 = 1,2,3-TRICHLOROPROPANE # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = r # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # H Cl # # # # # | | # | | # | | # | | # | | # | | # | | # | | # Cl _____________|_ ______________ H # / \__ __/ \ # | \__ __/ | # / \__ _/ \ # / \__ __/ \ # / \__ __/ \ # | \\_/ | # / / \ \ # / / | \ # / \ # | \ # H / \ H # / | # / \ # / \ # # # # Cl H # # # # # title "swnc: r theory=dft xc=b3lyp formula=C3Cl3H5 charge=0 mult=1 machinejob:Shirky " #vtag= osmiles:ClCC(CCl)Cl:osmiles hrotorresubmitjob: 40345 :hrotorresubmitjob echo start dft-b3lyp-C3Cl3H5-78946 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz C -1.006764 -0.087143 -0.873721 C 0.488659 0.028107 -0.654746 H -1.447570 0.905518 -0.870790 Cl -1.865700 -1.029145 0.410533 H -1.217180 -0.581412 -1.815467 C 0.927454 0.610163 0.676172 H 0.892763 0.624266 -1.470648 Cl 1.299581 -1.600285 -0.820161 Cl 0.378921 2.338240 0.821695 H 0.496371 0.069060 1.510593 H 2.007806 0.623573 0.752605 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) Cl library 6-311++G(2d,2p) H library 6-311++G(2d,2p) end dft direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end #@@ Hindered Rotor Calculation: #@@ Temperature = 298.15 #@@ rbond = 2 1 #@@ rgroup = 3 4 5 #@@ rsym_num = 1 #@@ nphi = 72 #@@ NNmax = 2000 #@@ #@@ Total inertia: #@@ I= #@@ 2.677696e+06 -2.278693e+05 2.290116e+05 #@@ -2.278693e+05 1.986261e+06 -6.853024e+05 #@@ 2.290116e+05 -6.853024e+05 3.587713e+06 #@@ #@@ IA = 3.911372e+06 #@@ IB = 2.626805e+06 #@@ IC = 1.713493e+06 #@@ #@@ VA = <2.331251e-01 -3.504990e-01 9.070850e-01> #@@ VB = <-9.617354e-01 5.496618e-02 2.684095e-01> #@@ VC = <