Entering Link 1 = C:\G09W\l1.exe PID= 3176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 31-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Module_3\2_allyl_new.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Allyl fragment HF 3-21 ---------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -4.22904 -1.28498 0. H -3.69588 -2.21268 0. H -5.29904 -1.28498 0. C -3.55377 -0.11 0. H -4.08693 0.8177 0. C -2.01377 -0.11 0. H -1.4806 -1.03771 0. H -1.4751 0.81452 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.229041 -1.284979 0.000000 2 1 0 -3.695878 -2.212684 0.000000 3 1 0 -5.299041 -1.284979 0.000000 4 6 0 -3.553767 -0.110002 0.000000 5 1 0 -4.086931 0.817703 0.000000 6 6 0 -2.013767 -0.110002 0.000000 7 1 0 -1.480603 -1.037707 0.000000 8 1 0 -1.475101 0.814519 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.759539 2.507591 3.826436 2.271265 3.199295 8 H 3.462958 3.754438 4.362386 2.274993 2.611832 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240294 -0.038517 0.000000 2 1 0 -1.360729 -1.101717 0.000000 3 1 0 -2.102093 0.595678 0.000000 4 6 0 0.000000 0.507594 0.000000 5 1 0 0.120435 1.570795 0.000000 6 6 0 1.240346 -0.405172 0.000000 7 1 0 1.119911 -1.468372 0.000000 8 1 0 2.222167 0.020185 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.5541368 9.9848196 8.3103425 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.6739616465 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 31 6 NBsUse= 37 1.00D-06 NBFU= 31 6 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 2-A". Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317721. SCF Done: E(UHF) = -115.810342409 A.U. after 16 cycles Convg = 0.8371D-08 -V/T = 2.0035 = 0.0000 = 0.0000 = 0.5000 = 0.9964 S= 0.6164 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9964, after 0.7621 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -11.18500 -11.17478 -11.16914 -1.05747 -0.93560 Alpha occ. eigenvalues -- -0.75896 -0.65023 -0.59414 -0.54339 -0.50342 Alpha occ. eigenvalues -- -0.44791 -0.34151 Alpha virt. eigenvalues -- 0.22141 0.28339 0.30749 0.32496 0.37184 Alpha virt. eigenvalues -- 0.38210 0.49885 0.56478 0.85834 0.94114 Alpha virt. eigenvalues -- 0.94462 0.97005 1.00266 1.09151 1.11874 Alpha virt. eigenvalues -- 1.13523 1.31307 1.35197 1.37238 1.40829 Alpha virt. eigenvalues -- 1.53883 1.60822 1.73752 1.81500 2.05869 Beta occ. eigenvalues -- -11.19079 -11.16171 -11.15227 -1.04512 -0.85344 Beta occ. eigenvalues -- -0.75369 -0.64145 -0.58361 -0.53587 -0.49602 Beta occ. eigenvalues -- -0.40097 Beta virt. eigenvalues -- 0.13675 0.25416 0.29268 0.31414 0.34483 Beta virt. eigenvalues -- 0.37716 0.39050 0.50045 0.56843 0.86345 Beta virt. eigenvalues -- 0.94342 0.98425 1.00435 1.09757 1.10194 Beta virt. eigenvalues -- 1.11354 1.14036 1.31648 1.36105 1.37795 Beta virt. eigenvalues -- 1.41349 1.54342 1.61005 1.74854 1.85570 Beta virt. eigenvalues -- 2.05420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.326995 0.397102 0.392214 0.406793 -0.040511 -0.086545 2 H 0.397102 0.457430 -0.017553 -0.052437 0.001871 -0.000601 3 H 0.392214 -0.017553 0.461863 -0.050845 -0.001191 0.002284 4 C 0.406793 -0.052437 -0.050845 5.292081 0.397551 0.366232 5 H -0.040511 0.001871 -0.001191 0.397551 0.436779 -0.024228 6 C -0.086545 -0.000601 0.002284 0.366232 -0.024228 5.373536 7 H 0.002504 0.001477 -0.000002 -0.041084 0.000995 0.382993 8 H 0.001930 0.000058 -0.000037 -0.037355 0.000059 0.378078 7 8 1 C 0.002504 0.001930 2 H 0.001477 0.000058 3 H -0.000002 -0.000037 4 C -0.041084 -0.037355 5 H 0.000995 0.000059 6 C 0.382993 0.378078 7 H 0.465026 -0.021269 8 H -0.021269 0.469327 Mulliken atomic charges: 1 1 C -0.400482 2 H 0.212655 3 H 0.213267 4 C -0.280936 5 H 0.228675 6 C -0.391749 7 H 0.209362 8 H 0.209209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025440 4 C -0.052261 6 C 0.026821 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.001958 -0.016574 -0.016331 0.002537 -0.003791 -0.026119 2 H -0.016574 -0.062928 0.001975 0.003069 -0.000008 -0.000170 3 H -0.016331 0.001975 -0.066101 0.003594 0.000209 0.000032 4 C 0.002537 0.003069 0.003594 -0.917589 0.015758 -0.010931 5 H -0.003791 -0.000008 0.000209 0.015758 0.050429 -0.003422 6 C -0.026119 -0.000170 0.000032 -0.010931 -0.003422 1.333545 7 H 0.000348 -0.000037 -0.000010 0.002435 -0.000008 -0.022776 8 H -0.000007 -0.000015 0.000004 0.002957 0.000125 -0.022145 7 8 1 C 0.000348 -0.000007 2 H -0.000037 -0.000015 3 H -0.000010 0.000004 4 C 0.002435 0.002957 5 H -0.000008 0.000125 6 C -0.022776 -0.022145 7 H -0.082522 0.003042 8 H 0.003042 -0.084272 Mulliken atomic spin densities: 1 1 C 0.942021 2 H -0.074688 3 H -0.076628 4 C -0.898170 5 H 0.059290 6 C 1.248015 7 H -0.099528 8 H -0.100312 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 184.6997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0121 Y= 0.0315 Z= 0.0000 Tot= 0.0337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9165 YY= -17.4347 ZZ= -22.5323 XY= -0.0724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3780 YY= 1.8598 ZZ= -3.2378 XY= -0.0724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3403 YYY= -0.2599 ZZZ= 0.0000 XYY= -0.3973 XXY= 0.9569 XXZ= 0.0000 XZZ= -0.1124 YZZ= 0.0187 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.9288 YYYY= -50.0765 ZZZZ= -23.5613 XXXY= 8.8165 XXXZ= 0.0000 YYYX= 9.5637 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.2335 XXZZ= -36.0464 YYZZ= -14.3895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.8174 N-N= 6.367396164650D+01 E-N=-5.897069050096D+02 KE= 1.724401820319D+02 Symmetry A' KE= 1.682953203993D+02 Symmetry A" KE= 4.144861632616D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.15809 177.72164 63.41550 59.28156 2 H(1) -0.01895 -84.70420 -30.22456 -28.25428 3 H(1) -0.01939 -86.66883 -30.92559 -28.90961 4 C(13) -0.17768 -199.74353 -71.27346 -66.62727 5 H(1) 0.01500 67.06639 23.93095 22.37094 6 C(13) 0.22952 258.02164 92.06853 86.06676 7 H(1) -0.02483 -110.99487 -39.60573 -37.02390 8 H(1) -0.02499 -111.69723 -39.85635 -37.25819 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.316578 -0.311787 0.628365 2 Atom -0.043762 0.054006 -0.010244 3 Atom 0.014290 -0.006776 -0.007514 4 Atom 0.249522 0.233394 -0.482915 5 Atom 0.041903 -0.040065 -0.001837 6 Atom -0.412776 -0.428079 0.840855 7 Atom -0.064787 0.079151 -0.014363 8 Atom 0.057389 -0.044681 -0.012708 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.018139 0.000000 0.000000 2 Atom 0.006922 0.000000 0.000000 3 Atom -0.058867 0.000000 0.000000 4 Atom 0.017355 0.000000 0.000000 5 Atom -0.011306 0.000000 0.000000 6 Atom -0.001918 0.000000 0.000000 7 Atom 0.020164 0.000000 0.000000 8 Atom 0.062880 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3325 -44.615 -15.920 -14.882 0.7520 0.6592 0.0000 1 C(13) Bbb -0.2959 -39.705 -14.168 -13.244 -0.6592 0.7520 0.0000 Bcc 0.6284 84.321 30.088 28.126 0.0000 0.0000 1.0000 Baa -0.0442 -23.610 -8.425 -7.875 0.9975 -0.0703 0.0000 2 H(1) Bbb -0.0102 -5.466 -1.950 -1.823 0.0000 0.0000 1.0000 Bcc 0.0545 29.075 10.375 9.698 0.0703 0.9975 0.0000 Baa -0.0560 -29.903 -10.670 -9.975 0.6418 0.7669 0.0000 3 H(1) Bbb -0.0075 -4.009 -1.431 -1.337 0.0000 0.0000 1.0000 Bcc 0.0636 33.912 12.101 11.312 0.7669 -0.6418 0.0000 Baa -0.4829 -64.803 -23.123 -21.616 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2223 29.833 10.645 9.951 -0.5379 0.8430 0.0000 Bcc 0.2606 34.969 12.478 11.664 0.8430 0.5379 0.0000 Baa -0.0416 -22.194 -7.919 -7.403 0.1342 0.9910 0.0000 5 H(1) Bbb -0.0018 -0.980 -0.350 -0.327 0.0000 0.0000 1.0000 Bcc 0.0434 23.174 8.269 7.730 0.9910 -0.1342 0.0000 Baa -0.4283 -57.476 -20.509 -19.172 0.1225 0.9925 0.0000 6 C(13) Bbb -0.4125 -55.359 -19.753 -18.466 0.9925 -0.1225 0.0000 Bcc 0.8409 112.835 40.262 37.638 0.0000 0.0000 1.0000 Baa -0.0676 -36.046 -12.862 -12.024 0.9907 -0.1362 0.0000 7 H(1) Bbb -0.0144 -7.664 -2.735 -2.556 0.0000 0.0000 1.0000 Bcc 0.0819 43.710 15.597 14.580 0.1362 0.9907 0.0000 Baa -0.0746 -39.819 -14.208 -13.282 -0.4300 0.9028 0.0000 8 H(1) Bbb -0.0127 -6.780 -2.419 -2.262 0.0000 0.0000 1.0000 Bcc 0.0873 46.600 16.628 15.544 0.9028 0.4300 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004879156 0.001711577 0.000000000 2 1 -0.002985121 -0.004010817 0.000000000 3 1 -0.002211250 -0.005454029 0.000000000 4 6 0.075355793 -0.004747761 0.000000000 5 1 0.003588638 0.003960662 0.000000000 6 6 -0.069518561 0.009696415 0.000000000 7 1 -0.000444595 -0.001891149 0.000000000 8 1 0.001094253 0.000735101 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075355793 RMS 0.021162402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068868903 RMS 0.014711773 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01463 0.02681 0.02681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 RFO step: Lambda=-1.74048860D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05570704 RMS(Int)= 0.00582563 Iteration 2 RMS(Cart)= 0.00797380 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.39D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00199 0.00000 0.00511 0.00511 2.02711 R2 2.02201 0.00221 0.00000 0.00567 0.00567 2.02768 R3 2.56096 0.01174 0.00000 0.02109 0.02109 2.58205 R4 2.02201 0.00165 0.00000 0.00422 0.00422 2.02623 R5 2.91018 -0.06887 0.00000 -0.22759 -0.22759 2.68258 R6 2.02201 0.00142 0.00000 0.00364 0.00364 2.02565 R7 2.02201 0.00119 0.00000 0.00304 0.00304 2.02505 A1 2.09241 -0.00677 0.00000 -0.03815 -0.03815 2.05427 A2 2.09836 0.00251 0.00000 0.01413 0.01413 2.11249 A3 2.09241 0.00426 0.00000 0.02402 0.02402 2.11643 A4 2.09836 -0.00015 0.00000 0.00670 0.00670 2.10506 A5 2.09241 0.01058 0.00000 0.04455 0.04455 2.13697 A6 2.09241 -0.01043 0.00000 -0.05125 -0.05125 2.04116 A7 2.09241 -0.00218 0.00000 -0.01228 -0.01228 2.08014 A8 2.09836 0.00167 0.00000 0.00942 0.00942 2.10777 A9 2.09241 0.00051 0.00000 0.00286 0.00286 2.09527 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.068869 0.000450 NO RMS Force 0.014712 0.000300 NO Maximum Displacement 0.176247 0.001800 NO RMS Displacement 0.061815 0.001200 NO Predicted change in Energy=-9.220054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.206934 -1.287813 0.000000 2 1 0 -3.712626 -2.239837 0.000000 3 1 0 -5.279926 -1.282912 0.000000 4 6 0 -3.492518 -0.123101 0.000000 5 1 0 -3.993665 0.824812 0.000000 6 6 0 -2.073137 -0.100437 0.000000 7 1 0 -1.535587 -1.027834 0.000000 8 1 0 -1.539736 0.828989 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072702 0.000000 3 H 1.073003 1.836337 0.000000 4 C 1.366362 2.128150 2.130725 0.000000 5 H 2.123363 3.077509 2.469204 1.072235 0.000000 6 C 2.441916 2.695359 3.417856 1.419562 2.131786 7 H 2.683968 2.491677 3.753017 2.155950 3.078058 8 H 3.405114 3.760206 4.295247 2.172518 2.453933 6 7 8 6 C 0.000000 7 H 1.071926 0.000000 8 H 1.071611 1.856827 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219360 -0.150015 0.000000 2 1 0 -1.298197 -1.219817 0.000000 3 1 0 -2.130155 0.417247 0.000000 4 6 0 0.000000 0.466513 0.000000 5 1 0 0.070858 1.536404 0.000000 6 6 0 1.220120 -0.259066 0.000000 7 1 0 1.191016 -1.330596 0.000000 8 1 0 2.161919 0.252172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.2010242 10.4827915 8.7572523 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0562771966 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 31 6 NBsUse= 37 1.00D-06 NBFU= 31 6 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9847 S= 0.6112 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317721. SCF Done: E(UHF) = -115.821851603 A.U. after 15 cycles Convg = 0.6542D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9751 S= 0.6068 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9751, after 0.7591 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011924943 -0.006766242 0.000000000 2 1 -0.000313228 -0.000949902 0.000000000 3 1 0.000192309 -0.001452295 0.000000000 4 6 0.030786913 0.008069174 0.000000000 5 1 -0.003687710 0.000041996 0.000000000 6 6 -0.021435178 0.001434697 0.000000000 7 1 0.004040262 0.001099972 0.000000000 8 1 0.002341574 -0.001477400 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.030786913 RMS 0.008427149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015034543 RMS 0.004784648 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-02 DEPred=-9.22D-03 R= 1.25D+00 SS= 1.41D+00 RLast= 2.44D-01 DXNew= 5.0454D-01 7.3165D-01 Trust test= 1.25D+00 RLast= 2.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01502 0.02681 0.02681 Eigenvalues --- 0.15032 0.16000 0.16000 0.16000 0.16488 Eigenvalues --- 0.20250 0.26020 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37290 0.54245 RFO step: Lambda=-1.27481775D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.20308. Iteration 1 RMS(Cart)= 0.02457562 RMS(Int)= 0.00036982 Iteration 2 RMS(Cart)= 0.00039036 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02711 0.00070 0.00104 0.00127 0.00231 2.02942 R2 2.02768 -0.00020 0.00115 -0.00172 -0.00057 2.02711 R3 2.58205 0.01411 0.00428 0.02781 0.03209 2.61414 R4 2.02623 0.00176 0.00086 0.00486 0.00572 2.03195 R5 2.68258 -0.01503 -0.04622 -0.01503 -0.06125 2.62133 R6 2.02565 0.00107 0.00074 0.00276 0.00350 2.02915 R7 2.02505 -0.00012 0.00062 -0.00095 -0.00034 2.02471 A1 2.05427 -0.00146 -0.00775 -0.00029 -0.00803 2.04623 A2 2.11249 -0.00001 0.00287 -0.00404 -0.00117 2.11131 A3 2.11643 0.00148 0.00488 0.00433 0.00921 2.12564 A4 2.10506 -0.00640 0.00136 -0.04424 -0.04288 2.06218 A5 2.13697 0.00624 0.00905 0.02336 0.03241 2.16937 A6 2.04116 0.00016 -0.01041 0.02088 0.01047 2.05164 A7 2.08014 0.00360 -0.00249 0.03026 0.02776 2.10790 A8 2.10777 0.00100 0.00191 0.00485 0.00676 2.11453 A9 2.09527 -0.00460 0.00058 -0.03510 -0.03452 2.06075 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015035 0.000450 NO RMS Force 0.004785 0.000300 NO Maximum Displacement 0.057136 0.001800 NO RMS Displacement 0.024571 0.001200 NO Predicted change in Energy=-1.249792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.216418 -1.292555 0.000000 2 1 0 -3.742862 -2.256433 0.000000 3 1 0 -5.288929 -1.272419 0.000000 4 6 0 -3.465718 -0.130621 0.000000 5 1 0 -3.986694 0.810001 0.000000 6 6 0 -2.079000 -0.095996 0.000000 7 1 0 -1.506740 -1.004578 0.000000 8 1 0 -1.547770 0.834468 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073925 0.000000 3 H 1.072700 1.832650 0.000000 4 C 1.383344 2.143801 2.151232 0.000000 5 H 2.115069 3.076113 2.456073 1.075261 0.000000 6 C 2.449553 2.726889 3.418716 1.387150 2.111901 7 H 2.724938 2.562690 3.791661 2.145086 3.072925 8 H 3.412610 3.791055 4.293628 2.147073 2.439047 6 7 8 6 C 0.000000 7 H 1.073779 0.000000 8 H 1.071433 1.839503 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224452 -0.194559 0.000000 2 1 0 -1.285112 -1.266769 0.000000 3 1 0 -2.148925 0.349533 0.000000 4 6 0 0.000000 0.449147 0.000000 5 1 0 0.007932 1.524379 0.000000 6 6 0 1.225091 -0.201497 0.000000 7 1 0 1.277568 -1.273994 0.000000 8 1 0 2.144704 0.348303 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9330101 10.3985271 8.7434403 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.1424182201 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 31 6 NBsUse= 37 1.00D-06 NBFU= 31 6 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9732 S= 0.6060 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317721. SCF Done: E(UHF) = -115.822997523 A.U. after 14 cycles Convg = 0.2193D-08 -V/T = 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.9712 S= 0.6051 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9712, after 0.7587 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002462329 -0.003746562 0.000000000 2 1 -0.000015752 -0.000227303 0.000000000 3 1 0.000357121 0.000479940 0.000000000 4 6 0.000422260 0.003727088 0.000000000 5 1 -0.000764578 -0.000016594 0.000000000 6 6 0.000340463 -0.000674272 0.000000000 7 1 0.001008680 0.000514670 0.000000000 8 1 0.001114134 -0.000056967 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003746562 RMS 0.001262625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004085690 RMS 0.001084439 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-03 DEPred=-1.25D-03 R= 9.17D-01 SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4853D-01 2.9985D-01 Trust test= 9.17D-01 RLast= 1.00D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01466 0.02681 0.02681 Eigenvalues --- 0.14218 0.16000 0.16000 0.16132 0.16168 Eigenvalues --- 0.21785 0.33914 0.37190 0.37230 0.37230 Eigenvalues --- 0.37257 0.37470 0.51091 RFO step: Lambda=-7.37798428D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.04376. Iteration 1 RMS(Cart)= 0.00628254 RMS(Int)= 0.00001206 Iteration 2 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.67D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02942 0.00020 0.00010 0.00056 0.00066 2.03008 R2 2.02711 -0.00035 -0.00003 -0.00083 -0.00086 2.02625 R3 2.61414 0.00409 0.00140 0.00713 0.00853 2.62268 R4 2.03195 0.00036 0.00025 0.00088 0.00113 2.03308 R5 2.62133 0.00246 -0.00268 0.00672 0.00404 2.62537 R6 2.02915 0.00010 0.00015 0.00024 0.00039 2.02954 R7 2.02471 0.00050 -0.00001 0.00143 0.00141 2.02613 A1 2.04623 0.00025 -0.00035 0.00124 0.00089 2.04713 A2 2.11131 0.00048 -0.00005 0.00331 0.00326 2.11457 A3 2.12564 -0.00073 0.00040 -0.00455 -0.00415 2.12149 A4 2.06218 -0.00076 -0.00188 -0.00333 -0.00520 2.05697 A5 2.16937 0.00015 0.00142 0.00048 0.00189 2.17127 A6 2.05164 0.00061 0.00046 0.00285 0.00331 2.05495 A7 2.10790 0.00085 0.00122 0.00436 0.00558 2.11348 A8 2.11453 0.00058 0.00030 0.00361 0.00391 2.11844 A9 2.06075 -0.00143 -0.00151 -0.00798 -0.00949 2.05127 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004086 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.016153 0.001800 NO RMS Displacement 0.006282 0.001200 NO Predicted change in Energy=-3.929907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.219510 -1.295650 0.000000 2 1 0 -3.749718 -2.261754 0.000000 3 1 0 -5.291454 -1.270217 0.000000 4 6 0 -3.465426 -0.130526 0.000000 5 1 0 -3.990828 0.808314 0.000000 6 6 0 -2.076610 -0.094330 0.000000 7 1 0 -1.498192 -0.999250 0.000000 8 1 0 -1.542389 0.835281 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074273 0.000000 3 H 1.072245 1.833056 0.000000 4 C 1.387860 2.150105 2.152504 0.000000 5 H 2.116356 3.079522 2.451922 1.075857 0.000000 6 C 2.456662 2.738068 3.423146 1.389287 2.116364 7 H 2.737412 2.581334 3.802928 2.150509 3.079046 8 H 3.421673 3.803147 4.299838 2.151942 2.448588 6 7 8 6 C 0.000000 7 H 1.073987 0.000000 8 H 1.072180 1.835064 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228218 -0.196953 0.000000 2 1 0 -1.292006 -1.269330 0.000000 3 1 0 -2.150231 0.350406 0.000000 4 6 0 0.000000 0.449296 0.000000 5 1 0 0.001952 1.525151 0.000000 6 6 0 1.228443 -0.199585 0.000000 7 1 0 1.289327 -1.271846 0.000000 8 1 0 2.149607 0.349073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8826928 10.3380157 8.6993557 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0169852588 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 31 6 NBsUse= 37 1.00D-06 NBFU= 31 6 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9721 S= 0.6055 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317721. SCF Done: E(UHF) = -115.823037827 A.U. after 10 cycles Convg = 0.7833D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072120 -0.000910196 0.000000000 2 1 0.000082280 0.000233695 0.000000000 3 1 -0.000004236 0.000330400 0.000000000 4 6 0.000350081 0.000860268 0.000000000 5 1 -0.000015703 -0.000195282 0.000000000 6 6 -0.000637845 -0.000387526 0.000000000 7 1 0.000075851 0.000079585 0.000000000 8 1 0.000077452 -0.000010944 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910196 RMS 0.000321484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000492686 RMS 0.000191178 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.03D-05 DEPred=-3.93D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1988D-02 Trust test= 1.03D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01460 0.02681 0.02681 Eigenvalues --- 0.12317 0.16000 0.16003 0.16139 0.16372 Eigenvalues --- 0.22505 0.33584 0.37178 0.37225 0.37230 Eigenvalues --- 0.37261 0.38087 0.52270 RFO step: Lambda=-4.37526257D-06 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.03575. Iteration 1 RMS(Cart)= 0.00113565 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03008 -0.00017 0.00002 -0.00046 -0.00043 2.02965 R2 2.02625 0.00001 -0.00003 0.00000 -0.00003 2.02622 R3 2.62268 0.00021 0.00031 0.00084 0.00114 2.62382 R4 2.03308 -0.00016 0.00004 -0.00039 -0.00035 2.03272 R5 2.62537 -0.00049 0.00014 -0.00198 -0.00184 2.62353 R6 2.02954 -0.00003 0.00001 -0.00004 -0.00003 2.02951 R7 2.02613 0.00003 0.00005 0.00012 0.00017 2.02630 A1 2.04713 0.00034 0.00003 0.00224 0.00228 2.04940 A2 2.11457 -0.00002 0.00012 -0.00001 0.00010 2.11467 A3 2.12149 -0.00033 -0.00015 -0.00223 -0.00238 2.11911 A4 2.05697 0.00010 -0.00019 -0.00013 -0.00032 2.05666 A5 2.17127 -0.00042 0.00007 -0.00176 -0.00169 2.16957 A6 2.05495 0.00032 0.00012 0.00189 0.00201 2.05695 A7 2.11348 0.00010 0.00020 0.00095 0.00115 2.11463 A8 2.11844 0.00003 0.00014 0.00032 0.00046 2.11890 A9 2.05127 -0.00012 -0.00034 -0.00127 -0.00161 2.04966 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.002475 0.001800 NO RMS Displacement 0.001136 0.001200 YES Predicted change in Energy=-2.232398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.218862 -1.296085 0.000000 2 1 0 -3.748408 -2.261611 0.000000 3 1 0 -5.290753 -1.269057 0.000000 4 6 0 -3.465487 -0.129781 0.000000 5 1 0 -3.991931 0.808262 0.000000 6 6 0 -2.077616 -0.094723 0.000000 7 1 0 -1.498894 -0.999431 0.000000 8 1 0 -1.542177 0.834293 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074043 0.000000 3 H 1.072232 1.834119 0.000000 4 C 1.388466 2.150522 2.151638 0.000000 5 H 2.116547 3.079517 2.449937 1.075671 0.000000 6 C 2.455240 2.736229 3.421010 1.388313 2.116597 7 H 2.736098 2.579421 3.801433 2.150297 3.079446 8 H 3.420987 3.801589 4.298361 2.151409 2.449892 6 7 8 6 C 0.000000 7 H 1.073972 0.000000 8 H 1.072271 1.834235 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227601 -0.198770 0.000000 2 1 0 -1.289576 -1.271024 0.000000 3 1 0 -2.149275 0.349133 0.000000 4 6 0 0.000000 0.449947 0.000000 5 1 0 -0.000304 1.525618 0.000000 6 6 0 1.227639 -0.198372 0.000000 7 1 0 1.289845 -1.270541 0.000000 8 1 0 2.149085 0.349991 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8108508 10.3492981 8.7055331 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0290018367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 31 6 NBsUse= 37 1.00D-06 NBFU= 31 6 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317721. SCF Done: E(UHF) = -115.823039972 A.U. after 10 cycles Convg = 0.2584D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9745 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9745, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063790 -0.000163570 0.000000000 2 1 0.000041141 0.000091747 0.000000000 3 1 -0.000033285 0.000029098 0.000000000 4 6 -0.000152270 0.000045383 0.000000000 5 1 0.000049160 -0.000052860 0.000000000 6 6 0.000209033 0.000065140 0.000000000 7 1 -0.000056222 -0.000016400 0.000000000 8 1 0.000006231 0.000001463 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209033 RMS 0.000072098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000160260 RMS 0.000051423 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.15D-06 DEPred=-2.23D-06 R= 9.61D-01 SS= 1.41D+00 RLast= 5.20D-03 DXNew= 8.4853D-01 1.5589D-02 Trust test= 9.61D-01 RLast= 5.20D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01459 0.02681 0.02681 Eigenvalues --- 0.12598 0.15478 0.16002 0.16198 0.16885 Eigenvalues --- 0.21491 0.35015 0.36706 0.37228 0.37244 Eigenvalues --- 0.37283 0.37654 0.52315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.22732900D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96144 0.03856 Iteration 1 RMS(Cart)= 0.00035908 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.77D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02965 -0.00006 0.00002 -0.00021 -0.00019 2.02945 R2 2.02622 0.00003 0.00000 0.00009 0.00009 2.02632 R3 2.62382 0.00007 -0.00004 0.00013 0.00009 2.62391 R4 2.03272 -0.00007 0.00001 -0.00022 -0.00021 2.03251 R5 2.62353 0.00016 0.00007 0.00037 0.00044 2.62397 R6 2.02951 -0.00002 0.00000 -0.00005 -0.00005 2.02946 R7 2.02630 0.00000 -0.00001 0.00002 0.00001 2.02631 A1 2.04940 0.00007 -0.00009 0.00061 0.00052 2.04992 A2 2.11467 -0.00009 0.00000 -0.00051 -0.00052 2.11416 A3 2.11911 0.00001 0.00009 -0.00010 0.00000 2.11911 A4 2.05666 0.00002 0.00001 0.00018 0.00020 2.05685 A5 2.16957 -0.00001 0.00007 -0.00023 -0.00017 2.16941 A6 2.05695 -0.00001 -0.00008 0.00005 -0.00003 2.05693 A7 2.11463 -0.00008 -0.00004 -0.00044 -0.00048 2.11414 A8 2.11890 0.00004 -0.00002 0.00028 0.00026 2.11916 A9 2.04966 0.00003 0.00006 0.00016 0.00022 2.04988 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000990 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-1.268189D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0722 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3885 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0757 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.3883 -DE/DX = 0.0002 ! ! R6 R(6,7) 1.074 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0723 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4221 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 121.1618 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 121.4161 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8377 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.3075 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8548 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.1592 -DE/DX = -0.0001 ! ! A8 A(4,6,8) 121.404 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4368 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.218862 -1.296085 0.000000 2 1 0 -3.748408 -2.261611 0.000000 3 1 0 -5.290753 -1.269057 0.000000 4 6 0 -3.465487 -0.129781 0.000000 5 1 0 -3.991931 0.808262 0.000000 6 6 0 -2.077616 -0.094723 0.000000 7 1 0 -1.498894 -0.999431 0.000000 8 1 0 -1.542177 0.834293 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074043 0.000000 3 H 1.072232 1.834119 0.000000 4 C 1.388466 2.150522 2.151638 0.000000 5 H 2.116547 3.079517 2.449937 1.075671 0.000000 6 C 2.455240 2.736229 3.421010 1.388313 2.116597 7 H 2.736098 2.579421 3.801433 2.150297 3.079446 8 H 3.420987 3.801589 4.298361 2.151409 2.449892 6 7 8 6 C 0.000000 7 H 1.073972 0.000000 8 H 1.072271 1.834235 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227601 -0.198770 0.000000 2 1 0 -1.289576 -1.271024 0.000000 3 1 0 -2.149275 0.349133 0.000000 4 6 0 0.000000 0.449947 0.000000 5 1 0 -0.000304 1.525618 0.000000 6 6 0 1.227639 -0.198372 0.000000 7 1 0 1.289845 -1.270541 0.000000 8 1 0 2.149085 0.349991 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8108508 10.3492981 8.7055331 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -11.17295 -11.17268 -11.16513 -1.07198 -0.94490 Alpha occ. eigenvalues -- -0.75874 -0.65681 -0.60327 -0.53997 -0.50759 Alpha occ. eigenvalues -- -0.46079 -0.33664 Alpha virt. eigenvalues -- 0.23155 0.28172 0.30867 0.32951 0.37778 Alpha virt. eigenvalues -- 0.39124 0.53010 0.58442 0.87929 0.90294 Alpha virt. eigenvalues -- 0.94266 1.00442 1.02674 1.08357 1.12329 Alpha virt. eigenvalues -- 1.12846 1.30905 1.34485 1.38282 1.41032 Alpha virt. eigenvalues -- 1.56101 1.60753 1.73848 1.82611 2.07162 Beta occ. eigenvalues -- -11.18024 -11.15334 -11.15308 -1.05748 -0.86921 Beta occ. eigenvalues -- -0.74871 -0.64757 -0.59277 -0.52850 -0.50410 Beta occ. eigenvalues -- -0.40721 Beta virt. eigenvalues -- 0.13004 0.27096 0.28818 0.31857 0.34892 Beta virt. eigenvalues -- 0.38795 0.39235 0.53166 0.59069 0.88554 Beta virt. eigenvalues -- 0.90773 1.00467 1.03569 1.09293 1.10782 Beta virt. eigenvalues -- 1.11226 1.13332 1.31475 1.35475 1.38387 Beta virt. eigenvalues -- 1.41730 1.56659 1.61110 1.74683 1.86434 Beta virt. eigenvalues -- 2.06948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343580 0.392775 0.389378 0.386980 -0.036131 -0.089427 2 H 0.392775 0.465856 -0.020288 -0.051583 0.001808 0.001490 3 H 0.389378 -0.020288 0.463767 -0.045929 -0.001184 0.002234 4 C 0.386980 -0.051583 -0.045929 5.309619 0.398708 0.387027 5 H -0.036131 0.001808 -0.001184 0.398708 0.444030 -0.036115 6 C -0.089427 0.001490 0.002234 0.387027 -0.036115 5.343506 7 H 0.001487 0.001590 0.000019 -0.051599 0.001808 0.392803 8 H 0.002235 0.000019 -0.000044 -0.045958 -0.001186 0.389392 7 8 1 C 0.001487 0.002235 2 H 0.001590 0.000019 3 H 0.000019 -0.000044 4 C -0.051599 -0.045958 5 H 0.001808 -0.001186 6 C 0.392803 0.389392 7 H 0.465789 -0.020270 8 H -0.020270 0.463765 Mulliken atomic charges: 1 1 C -0.390879 2 H 0.208333 3 H 0.212045 4 C -0.287267 5 H 0.228261 6 C -0.390911 7 H 0.208372 8 H 0.212045 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029499 4 C -0.059006 6 C 0.029507 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159820 -0.018438 -0.018096 -0.008414 -0.004159 -0.030229 2 H -0.018438 -0.072388 0.002518 0.002698 -0.000001 0.000024 3 H -0.018096 0.002518 -0.074778 0.002570 0.000210 -0.000020 4 C -0.008414 0.002698 0.002570 -0.881291 0.015423 -0.008408 5 H -0.004159 -0.000001 0.000210 0.015423 0.050413 -0.004156 6 C -0.030229 0.000024 -0.000020 -0.008408 -0.004156 1.159522 7 H 0.000023 -0.000068 -0.000010 0.002698 -0.000001 -0.018434 8 H -0.000020 -0.000010 0.000005 0.002573 0.000210 -0.018090 7 8 1 C 0.000023 -0.000020 2 H -0.000068 -0.000010 3 H -0.000010 0.000005 4 C 0.002698 0.002573 5 H -0.000001 0.000210 6 C -0.018434 -0.018090 7 H -0.072362 0.002515 8 H 0.002515 -0.074766 Mulliken atomic spin densities: 1 1 C 1.080488 2 H -0.085665 3 H -0.087601 4 C -0.872151 5 H 0.057940 6 C 1.080210 7 H -0.085639 8 H -0.087583 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0291 Z= 0.0000 Tot= 0.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7680 YY= -17.6632 ZZ= -22.3672 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4981 YY= 1.6029 ZZ= -3.1011 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -0.4366 ZZZ= 0.0000 XYY= 0.0006 XXY= 0.9575 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0199 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9700 YYYY= -45.4701 ZZZZ= -23.3124 XXXY= -0.0089 XXXZ= 0.0000 YYYX= -0.0119 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6688 XXZZ= -35.6051 YYZZ= -13.2315 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0045 N-N= 6.502900183669D+01 E-N=-5.939393537199D+02 KE= 1.727149850934D+02 Symmetry A' KE= 1.685739112510D+02 Symmetry A" KE= 4.141073842352D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18468 207.61527 74.08229 69.25300 2 H(1) -0.02146 -95.94364 -34.23507 -32.00335 3 H(1) -0.02193 -98.03161 -34.98011 -32.69982 4 C(13) -0.16271 -182.92198 -65.27111 -61.01620 5 H(1) 0.01482 66.25033 23.63976 22.09873 6 C(13) 0.18462 207.54294 74.05648 69.22887 7 H(1) -0.02146 -95.91856 -34.22613 -31.99499 8 H(1) -0.02193 -98.01241 -34.97327 -32.69342 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367617 -0.365519 0.733137 2 Atom -0.055473 0.067069 -0.011595 3 Atom 0.032177 -0.022632 -0.009545 4 Atom 0.260029 0.218480 -0.478509 5 Atom 0.042072 -0.037896 -0.004176 6 Atom -0.367513 -0.365425 0.732938 7 Atom -0.055456 0.067045 -0.011588 8 Atom 0.032102 -0.022559 -0.009543 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014934 0.000000 0.000000 2 Atom 0.003765 0.000000 0.000000 3 Atom -0.063095 0.000000 0.000000 4 Atom -0.000017 0.000000 0.000000 5 Atom 0.000030 0.000000 0.000000 6 Atom 0.014941 0.000000 0.000000 7 Atom -0.003787 0.000000 0.000000 8 Atom 0.063104 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.199 -18.269 -17.078 0.7315 0.6819 0.0000 1 C(13) Bbb -0.3516 -47.181 -16.835 -15.738 -0.6819 0.7315 0.0000 Bcc 0.7331 98.380 35.104 32.816 0.0000 0.0000 1.0000 Baa -0.0556 -29.660 -10.583 -9.893 0.9995 -0.0307 0.0000 2 H(1) Bbb -0.0116 -6.187 -2.208 -2.064 0.0000 0.0000 1.0000 Bcc 0.0672 35.846 12.791 11.957 0.0307 0.9995 0.0000 Baa -0.0640 -34.156 -12.188 -11.393 0.5485 0.8362 0.0000 3 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.249 14.005 13.092 0.8362 -0.5485 0.0000 Baa -0.4785 -64.211 -22.912 -21.419 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2185 29.318 10.461 9.779 0.0004 1.0000 0.0000 Bcc 0.2600 34.893 12.451 11.639 1.0000 -0.0004 0.0000 Baa -0.0379 -20.220 -7.215 -6.745 -0.0004 1.0000 0.0000 5 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.0000 0.0000 1.0000 Bcc 0.0421 22.448 8.010 7.488 1.0000 0.0004 0.0000 Baa -0.3814 -51.187 -18.265 -17.074 0.7313 -0.6820 0.0000 6 C(13) Bbb -0.3515 -47.167 -16.830 -15.733 0.6820 0.7313 0.0000 Bcc 0.7329 98.353 35.095 32.807 0.0000 0.0000 1.0000 Baa -0.0556 -29.651 -10.580 -9.891 0.9995 0.0309 0.0000 7 H(1) Bbb -0.0116 -6.183 -2.206 -2.062 0.0000 0.0000 1.0000 Bcc 0.0672 35.834 12.787 11.953 -0.0309 0.9995 0.0000 Baa -0.0640 -34.146 -12.184 -11.390 -0.5489 0.8359 0.0000 8 H(1) Bbb -0.0095 -5.092 -1.817 -1.698 0.0000 0.0000 1.0000 Bcc 0.0735 39.237 14.001 13.088 0.8359 0.5489 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-276|FOpt|UHF|3-21G|C3H5(2)|SMW110|31-Oct-2012|0||# opt h f/3-21g geom=connectivity||Allyl fragment HF 3-21||0,2|C,-4.2188619823 ,-1.2960846602,0.|H,-3.7484080358,-2.2616114099,0.|H,-5.2907529765,-1. 2690573009,0.|C,-3.4654868427,-0.1297810213,0.|H,-3.9919314901,0.80826 17543,0.|C,-2.077616073,-0.0947229867,0.|H,-1.4988939545,-0.9994308604 ,0.|H,-1.5421773653,0.8342934351,0.||Version=EM64W-G09RevC.01|State=2- A"|HF=-115.82304|S2=0.974505|S2-1=0.|S2A=0.758963|RMSD=2.584e-009|RMSF =7.210e-005|Dipole=-0.0056326,0.0099635,0.|Quadrupole=1.1324678,1.1730 931,-2.3055609,-0.0332353,0.,0.|PG=CS [SG(C3H5)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 18:42:16 2012.