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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Dec-2009 ****************************************** %chk=C:\Documents and Settings\ggr07\My Documents\Module 3 (Physical)\GJF Input Files\allylfragment_opt1.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; ------------------ allylfragment_opt1 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -0.62663 1.03133 0. H -0.26998 0.02252 0. H -0.26996 1.53573 -0.87365 C -0.11329 1.75729 1.2574 H 0.95671 1.75558 1.25838 C -0.62893 1.03296 2.51481 H -0.27418 0.02348 2.5156 H -0.27195 1.53714 3.38846 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) 1.54 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.1111 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8889 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 59.9786 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 179.9786 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -60.0214 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 59.9786 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 -0.626632 1.031332 0.000000 2 1 0 -0.269977 0.022522 0.000000 3 1 0 -0.269959 1.535730 -0.873652 4 6 0 -0.113290 1.757288 1.257405 5 1 0 0.956709 1.755581 1.258384 6 6 0 -0.628929 1.032958 2.514808 7 1 0 -0.274180 0.023476 2.515596 8 1 0 -0.271950 1.537138 3.388460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468154 2.469539 1.070000 0.000000 6 C 2.514809 2.733877 3.444313 1.540000 2.148263 7 H 2.732804 2.515599 3.711324 2.148263 2.468979 8 H 3.444314 3.711566 4.262112 2.148263 2.468712 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257352 -0.282078 -0.148081 2 1 0 1.258224 -0.997236 0.647814 3 1 0 2.131029 0.331564 -0.077147 4 6 0 -0.000015 0.600913 -0.043407 5 1 0 -0.000068 1.111415 0.896959 6 6 0 -1.257458 -0.281945 -0.148294 7 1 0 -1.257374 -0.998604 0.646250 8 1 0 -2.131083 0.331517 -0.075192 --------------------------------------------------------------------- Rotational constants (GHZ): 42.7173382 9.6467946 8.4202940 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 62.2701996872 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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=1317638. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(UHF) = -115.698726173 A.U. after 17 cycles Convg = 0.6254D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 1.7078 S= 0.8992 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.7078, after 0.8867 ********************************************************************** 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 -- -11.18913 -11.18881 -11.17371 -1.04715 -0.94382 Alpha occ. eigenvalues -- -0.75028 -0.61579 -0.58030 -0.56675 -0.48306 Alpha occ. eigenvalues -- -0.42075 -0.39549 Alpha virt. eigenvalues -- 0.14641 0.27940 0.33649 0.34126 0.35831 Alpha virt. eigenvalues -- 0.37527 0.43804 0.44920 0.88415 0.93828 Alpha virt. eigenvalues -- 0.95974 0.97748 0.97982 1.05994 1.09217 Alpha virt. eigenvalues -- 1.16221 1.24246 1.24682 1.36265 1.36358 Alpha virt. eigenvalues -- 1.41702 1.42009 1.77485 1.94887 2.21132 Beta occ. eigenvalues -- -11.20366 -11.16070 -11.16038 -1.04051 -0.86267 Beta occ. eigenvalues -- -0.75053 -0.60233 -0.57153 -0.55498 -0.47127 Beta occ. eigenvalues -- -0.39074 Beta virt. eigenvalues -- 0.14481 0.15049 0.28883 0.34642 0.35051 Beta virt. eigenvalues -- 0.35952 0.40018 0.43335 0.45932 0.90613 Beta virt. eigenvalues -- 0.96404 0.97400 0.98298 1.07135 1.07394 Beta virt. eigenvalues -- 1.10564 1.15087 1.23298 1.26945 1.37254 Beta virt. eigenvalues -- 1.37382 1.42387 1.42661 1.79007 1.99413 Beta virt. eigenvalues -- 2.19954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.546430 0.359706 0.367231 0.251676 -0.056776 -0.096748 2 H 0.359706 0.530068 -0.036616 -0.058613 0.002968 -0.000492 3 H 0.367231 -0.036616 0.521734 -0.053062 -0.000086 0.003917 4 C 0.251676 -0.058613 -0.053062 5.631284 0.361257 0.251783 5 H -0.056776 0.002968 -0.000086 0.361257 0.519463 -0.056772 6 C -0.096748 -0.000492 0.003917 0.251783 -0.056772 5.546263 7 H -0.000497 0.002359 -0.000073 -0.058617 0.002975 0.359727 8 H 0.003918 -0.000073 -0.000080 -0.053052 -0.000092 0.367231 7 8 1 C -0.000497 0.003918 2 H 0.002359 -0.000073 3 H -0.000073 -0.000080 4 C -0.058617 -0.053052 5 H 0.002975 -0.000092 6 C 0.359727 0.367231 7 H 0.530039 -0.036627 8 H -0.036627 0.521776 Mulliken atomic charges: 1 1 C -0.374941 2 H 0.200693 3 H 0.197035 4 C -0.272657 5 H 0.227064 6 C -0.374909 7 H 0.200713 8 H 0.197000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022788 4 C -0.045593 6 C 0.022805 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.472224 -0.030669 -0.031764 0.011652 -0.033322 -0.031502 2 H -0.030669 -0.139601 0.013250 0.030401 0.000189 0.001553 3 H -0.031764 0.013250 -0.087584 0.014002 -0.000995 0.000105 4 C 0.011652 0.030401 0.014002 -1.588285 0.044157 0.011669 5 H -0.033322 0.000189 -0.000995 0.044157 0.181502 -0.033346 6 C -0.031502 0.001553 0.000105 0.011669 -0.033346 1.472049 7 H 0.001549 -0.003123 0.000031 0.030404 0.000191 -0.030661 8 H 0.000106 0.000031 0.000008 0.013983 -0.000990 -0.031749 7 8 1 C 0.001549 0.000106 2 H -0.003123 0.000031 3 H 0.000031 0.000008 4 C 0.030404 0.013983 5 H 0.000191 -0.000990 6 C -0.030661 -0.031749 7 H -0.139593 0.013238 8 H 0.013238 -0.087505 Mulliken atomic spin densities: 1 1 C 1.358272 2 H -0.127969 3 H -0.092947 4 C -1.432018 5 H 0.157386 6 C 1.358117 7 H -0.127964 8 H -0.092878 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 187.2501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.1932 Z= 1.5579 Tot= 1.5698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7957 YY= -20.7269 ZZ= -20.5726 XY= 0.0011 XZ= -0.0015 YZ= -0.3576 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5694 YY= -0.3619 ZZ= -0.2075 XY= 0.0011 XZ= -0.0015 YZ= -0.3576 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0045 YYY= -0.4338 ZZZ= 3.3067 XYY= -0.0017 XXY= 2.2473 XXZ= 2.5708 XZZ= 0.0026 YZZ= 0.1335 YYZ= 2.3991 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.1779 YYYY= -55.6526 ZZZZ= -29.4214 XXXY= 0.0021 XXXZ= -0.0119 YYYX= 0.0041 YYYZ= -0.6068 ZZZX= 0.0001 ZZZY= -0.2478 XXYY= -38.8758 XXZZ= -36.6574 YYZZ= -13.0271 XXYZ= -1.8168 YYXZ= -0.0019 ZZXY= -0.0007 N-N= 6.227019968719D+01 E-N=-5.854622744798D+02 KE= 1.725224205955D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.40770 458.32798 163.54281 152.88176 2 H(1) -0.03247 -145.15103 -51.79349 -48.41717 3 H(1) -0.02077 -92.84624 -33.12985 -30.97017 4 C(13) -0.43165 -485.25354 -173.15052 -161.86316 5 H(1) 0.04735 211.63969 75.51830 70.59540 6 C(13) 0.40767 458.30127 163.53328 152.87285 7 H(1) -0.03247 -145.14344 -51.79079 -48.41464 8 H(1) -0.02074 -92.71817 -33.08415 -30.92745 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.384539 -0.149750 0.534288 2 Atom -0.064232 0.009088 0.055144 3 Atom 0.024155 -0.001183 -0.022972 4 Atom 0.388726 -0.133173 -0.255553 5 Atom 0.074692 0.009982 -0.084673 6 Atom -0.384471 -0.151585 0.536056 7 Atom -0.064194 0.009278 0.054916 8 Atom 0.024165 -0.001283 -0.022882 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014817 0.013396 0.519513 2 Atom 0.009119 0.002566 -0.054728 3 Atom 0.084914 0.001692 0.025666 4 Atom -0.000118 0.000143 0.628804 5 Atom -0.000003 0.000013 -0.032099 6 Atom -0.014176 -0.012299 0.518194 7 Atom -0.009181 -0.002446 -0.054792 8 Atom -0.084864 -0.001893 0.025801 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4307 -57.795 -20.623 -19.278 -0.1443 0.8721 -0.4675 1 C(13) Bbb -0.3839 -51.510 -18.380 -17.182 0.9894 0.1197 -0.0821 Bcc 0.8146 109.305 39.003 36.460 0.0157 0.4744 0.8802 Baa -0.0664 -35.408 -12.635 -11.811 0.9743 -0.1970 -0.1093 2 H(1) Bbb -0.0252 -13.436 -4.794 -4.482 0.2246 0.8086 0.5438 Bcc 0.0915 48.845 17.429 16.293 -0.0187 -0.5543 0.8321 Baa -0.0804 -42.905 -15.310 -14.312 -0.5956 0.7398 -0.3130 3 H(1) Bbb -0.0196 -10.464 -3.734 -3.491 -0.3147 0.1435 0.9383 Bcc 0.1000 53.370 19.044 17.802 0.7390 0.6574 0.1473 Baa -0.8261 -110.860 -39.558 -36.979 -0.0002 -0.6720 0.7406 4 C(13) Bbb 0.3887 52.163 18.613 17.400 1.0000 -0.0002 0.0000 Bcc 0.4374 58.696 20.944 19.579 0.0002 0.7406 0.6720 Baa -0.0945 -50.438 -17.997 -16.824 -0.0001 0.2936 0.9559 5 H(1) Bbb 0.0198 10.586 3.777 3.531 0.0001 0.9559 -0.2936 Bcc 0.0747 39.852 14.220 13.293 1.0000 -0.0001 0.0001 Baa -0.4306 -57.785 -20.619 -19.275 0.1439 0.8729 -0.4661 6 C(13) Bbb -0.3838 -51.497 -18.375 -17.177 0.9895 -0.1200 0.0808 Bcc 0.8144 109.281 38.994 36.452 -0.0146 0.4728 0.8810 Baa -0.0663 -35.388 -12.627 -11.804 0.9743 0.1971 0.1087 7 H(1) Bbb -0.0252 -13.438 -4.795 -4.482 -0.2243 0.8075 0.5455 Bcc 0.0915 48.826 17.422 16.287 0.0197 -0.5559 0.8310 Baa -0.0804 -42.898 -15.307 -14.309 0.5952 0.7403 -0.3125 8 H(1) Bbb -0.0196 -10.465 -3.734 -3.491 0.3159 0.1420 0.9381 Bcc 0.1000 53.362 19.041 17.800 0.7389 -0.6571 -0.1493 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.046747869 0.035749597 0.017154434 2 1 -0.016665722 -0.017244685 0.000858524 3 1 -0.012468458 0.003436677 -0.015217787 4 6 -0.048025238 -0.069937767 0.000060056 5 1 0.012764012 0.026060942 0.000000217 6 6 0.046842211 0.035678704 -0.017188842 7 1 -0.016718193 -0.017215561 -0.000866126 8 1 -0.012476480 0.003472092 0.015199525 ------------------------------------------------------------------- Cartesian Forces: Max 0.069937767 RMS 0.027010943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028498608 RMS 0.016956650 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. Eigenvalues --- 0.00237 0.00237 0.03513 0.05087 0.05087 Eigenvalues --- 0.11701 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.23482 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.372301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.99804140D-02 EMin= 2.36824168D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.06990765 RMS(Int)= 0.00501171 Iteration 2 RMS(Cart)= 0.00444941 RMS(Int)= 0.00301852 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00301851 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00301851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01070 0.00000 0.01126 0.01126 2.03326 R2 2.02201 0.00989 0.00000 0.01040 0.01040 2.03241 R3 2.91018 -0.01850 0.00000 -0.02451 -0.02451 2.88567 R4 2.02201 0.01272 0.00000 0.01338 0.01338 2.03538 R5 2.91018 -0.01856 0.00000 -0.02459 -0.02459 2.88559 R6 2.02201 0.01070 0.00000 0.01125 0.01125 2.03326 R7 2.02201 0.00988 0.00000 0.01039 0.01039 2.03240 A1 1.91063 0.00077 0.00000 0.03786 0.03156 1.94219 A2 1.91063 0.02058 0.00000 0.06163 0.05769 1.96833 A3 1.91063 0.02540 0.00000 0.07183 0.06792 1.97855 A4 1.91063 0.00198 0.00000 0.03795 0.03446 1.94510 A5 1.91063 0.02850 0.00000 0.05794 0.05537 1.96600 A6 1.91063 0.00198 0.00000 0.03794 0.03446 1.94509 A7 1.91063 0.02059 0.00000 0.06168 0.05774 1.96837 A8 1.91063 0.02539 0.00000 0.07183 0.06791 1.97855 A9 1.91063 0.00077 0.00000 0.03790 0.03159 1.94222 D1 1.04526 0.02836 0.00000 0.14434 0.14742 1.19268 D2 -1.04914 0.00727 0.00000 0.03915 0.04060 -1.00854 D3 -1.04914 -0.00074 0.00000 0.01624 0.01479 -1.03435 D4 3.13965 -0.02183 0.00000 -0.08895 -0.09203 3.04762 D5 1.04682 -0.00728 0.00000 -0.03924 -0.04070 1.00613 D6 3.14122 0.02183 0.00000 0.08893 0.09202 -3.04995 D7 -1.04757 -0.02837 0.00000 -0.14444 -0.14752 -1.19509 D8 1.04682 0.00074 0.00000 -0.01626 -0.01481 1.03202 Item Value Threshold Converged? Maximum Force 0.028499 0.000450 NO RMS Force 0.016957 0.000300 NO Maximum Displacement 0.124310 0.001800 NO RMS Displacement 0.067677 0.001200 NO Predicted change in Energy=-1.969597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582609 1.031758 -0.013312 2 1 0 -0.300742 -0.005296 -0.065782 3 1 0 -0.313551 1.555382 -0.913385 4 6 0 -0.084226 1.716275 1.257466 5 1 0 0.988595 1.811956 1.258396 6 6 0 -0.584923 1.033338 2.528135 7 1 0 -0.305196 -0.004255 2.581315 8 1 0 -0.315557 1.556866 3.428168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075956 0.000000 3 H 1.075503 1.776038 0.000000 4 C 1.527032 2.182125 2.188852 0.000000 5 H 2.166710 2.591956 2.545200 1.077079 0.000000 6 C 2.541448 2.808545 3.491451 1.526990 2.166666 7 H 2.807556 2.647101 3.826939 2.182115 2.592804 8 H 3.491539 3.827304 4.341554 2.188806 2.544366 6 7 8 6 C 0.000000 7 H 1.075953 0.000000 8 H 1.075500 1.776054 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270691 -0.265376 -0.135727 2 1 0 1.323976 -1.039878 0.609249 3 1 0 2.170706 0.323195 -0.151928 4 6 0 -0.000036 0.574260 -0.025751 5 1 0 -0.000093 1.173118 0.869497 6 6 0 -1.270758 -0.265279 -0.135921 7 1 0 -1.323124 -1.041289 0.607545 8 1 0 -2.170848 0.323228 -0.149967 --------------------------------------------------------------------- Rotational constants (GHZ): 44.5125475 9.4120625 8.2544699 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 62.0416665007 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 1.6988 S= 0.8960 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=1317638. SCF Done: E(UHF) = -115.717793869 A.U. after 13 cycles Convg = 0.6933D-08 -V/T = 2.0027 = 0.0000 = 0.0000 = 0.5000 = 1.6706 S= 0.8859 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.6706, after 0.8794 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.038705203 0.025696381 0.016290910 2 1 -0.016175099 -0.009781092 0.002118005 3 1 -0.008355691 0.002280986 -0.005646326 4 6 -0.032753707 -0.062752646 0.000069801 5 1 0.004357756 0.026364608 -0.000009131 6 6 0.038795516 0.025643005 -0.016326622 7 1 -0.016219030 -0.009751864 -0.002131477 8 1 -0.008354947 0.002300621 0.005634840 ------------------------------------------------------------------- Cartesian Forces: Max 0.062752646 RMS 0.021905128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024410197 RMS 0.012647561 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= -1.91D-02 DEPred=-1.97D-02 R= 9.68D-01 SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9674D-01 Trust test= 9.68D-01 RLast= 2.99D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11103441 RMS(Int)= 0.03119305 Iteration 2 RMS(Cart)= 0.02024716 RMS(Int)= 0.01704080 Iteration 3 RMS(Cart)= 0.00073969 RMS(Int)= 0.01702986 Iteration 4 RMS(Cart)= 0.00001475 RMS(Int)= 0.01702986 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.01702986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 0.00509 0.02251 0.00000 0.02251 2.05577 R2 2.03241 0.00375 0.02080 0.00000 0.02080 2.05320 R3 2.88567 -0.02340 -0.04901 0.00000 -0.04901 2.83666 R4 2.03538 0.00668 0.02676 0.00000 0.02676 2.06214 R5 2.88559 -0.02347 -0.04917 0.00000 -0.04917 2.83642 R6 2.03326 0.00508 0.02250 0.00000 0.02250 2.05576 R7 2.03240 0.00374 0.02079 0.00000 0.02079 2.05319 A1 1.94219 0.00088 0.06311 0.00000 0.02962 1.97181 A2 1.96833 0.01363 0.11539 0.00000 0.08761 2.05594 A3 1.97855 0.01143 0.13584 0.00000 0.10828 2.08684 A4 1.94510 0.00332 0.06893 0.00000 0.04955 1.99465 A5 1.96600 0.01279 0.11073 0.00000 0.09427 2.06027 A6 1.94509 0.00332 0.06891 0.00000 0.04954 1.99463 A7 1.96837 0.01365 0.11547 0.00000 0.08767 2.05604 A8 1.97855 0.01143 0.13583 0.00000 0.10824 2.08679 A9 1.94222 0.00088 0.06318 0.00000 0.02966 1.97189 D1 1.19268 0.02439 0.29484 0.00000 0.30630 1.49898 D2 -1.00854 0.00715 0.08120 0.00000 0.08629 -0.92225 D3 -1.03435 0.00146 0.02957 0.00000 0.02448 -1.00987 D4 3.04762 -0.01578 -0.18407 0.00000 -0.19553 2.85209 D5 1.00613 -0.00717 -0.08139 0.00000 -0.08648 0.91965 D6 -3.04995 0.01577 0.18403 0.00000 0.19550 -2.85445 D7 -1.19509 -0.02441 -0.29504 0.00000 -0.30650 -1.50159 D8 1.03202 -0.00146 -0.02962 0.00000 -0.02452 1.00749 Item Value Threshold Converged? Maximum Force 0.024410 0.000450 NO RMS Force 0.012648 0.000300 NO Maximum Displacement 0.196382 0.001800 NO RMS Displacement 0.115056 0.001200 NO Predicted change in Energy=-2.211919D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494974 1.027162 -0.029502 2 1 0 -0.360841 -0.043924 -0.164553 3 1 0 -0.397087 1.586953 -0.955543 4 6 0 -0.018913 1.635468 1.257597 5 1 0 1.035682 1.915876 1.258428 6 6 0 -0.497298 1.028624 2.544376 7 1 0 -0.365709 -0.042707 2.679920 8 1 0 -0.399071 1.588571 3.470277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087868 0.000000 3 H 1.086508 1.812936 0.000000 4 C 1.501097 2.227057 2.245742 0.000000 5 H 2.188946 2.795706 2.657571 1.091238 0.000000 6 C 2.573879 2.916724 3.545589 1.500970 2.188814 7 H 2.915869 2.844477 3.984139 2.227002 2.796531 8 H 3.545818 3.984782 4.425820 2.245589 2.656675 6 7 8 6 C 0.000000 7 H 1.087859 0.000000 8 H 1.086500 1.812966 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286941 -0.236630 -0.109026 2 1 0 1.422683 -1.104063 0.533306 3 1 0 2.212764 0.299207 -0.299368 4 6 0 -0.000077 0.526947 0.008573 5 1 0 -0.000154 1.288777 0.789864 6 6 0 -1.286938 -0.236621 -0.109168 7 1 0 -1.421793 -1.105528 0.531342 8 1 0 -2.213056 0.299430 -0.297417 --------------------------------------------------------------------- Rotational constants (GHZ): 47.6046863 9.1374010 8.0601334 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 61.8562486379 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 1.6498 S= 0.8783 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=1317638. SCF Done: E(UHF) = -115.742036710 A.U. after 15 cycles Convg = 0.6189D-08 -V/T = 2.0039 = 0.0000 = 0.0000 = 0.5000 = 1.5740 S= 0.8505 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.5740, after 0.8636 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.025117011 0.007260998 0.010636659 2 1 -0.015317916 0.002607175 0.005716258 3 1 0.000266147 0.000176671 0.008241273 4 6 -0.008547861 -0.045201015 0.000086486 5 1 -0.011645047 0.025105142 -0.000024478 6 6 0.025189366 0.007246060 -0.010680262 7 1 -0.015342599 0.002637721 -0.005739345 8 1 0.000280900 0.000167248 -0.008236592 ------------------------------------------------------------------- Cartesian Forces: Max 0.045201015 RMS 0.014670345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028429216 RMS 0.011290629 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 2 3 Use linear search instead of GDIIS. Linear search step of 1.170 exceeds DXMaxT= 0.505 scaled by 0.863 Quartic linear search produced a step of 1.72519. Iteration 1 RMS(Cart)= 0.09570318 RMS(Int)= 0.10360829 Iteration 2 RMS(Cart)= 0.06585089 RMS(Int)= 0.04376416 Iteration 3 RMS(Cart)= 0.01155168 RMS(Int)= 0.04176782 Iteration 4 RMS(Cart)= 0.00030756 RMS(Int)= 0.04176636 Iteration 5 RMS(Cart)= 0.00001386 RMS(Int)= 0.04176635 Iteration 6 RMS(Cart)= 0.00000078 RMS(Int)= 0.04176635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05577 -0.00517 0.03883 0.00000 0.03883 2.09461 R2 2.05320 -0.00691 0.03588 0.00000 0.03588 2.08908 R3 2.83666 -0.02835 -0.08455 0.00000 -0.08455 2.75211 R4 2.06214 -0.00480 0.04616 0.00000 0.04616 2.10830 R5 2.83642 -0.02843 -0.08483 0.00000 -0.08483 2.75159 R6 2.05576 -0.00517 0.03882 0.00000 0.03882 2.09457 R7 2.05319 -0.00691 0.03586 0.00000 0.03586 2.08905 A1 1.97181 0.00474 0.05111 0.00000 -0.02513 1.94668 A2 2.05594 0.00698 0.15114 0.00000 0.07546 2.13139 A3 2.08684 -0.00510 0.18681 0.00000 0.11118 2.19802 A4 1.99465 0.00642 0.08549 0.00000 0.03630 2.03095 A5 2.06027 -0.00601 0.16264 0.00000 0.11506 2.17533 A6 1.99463 0.00643 0.08546 0.00000 0.03627 2.03089 A7 2.05604 0.00699 0.15125 0.00000 0.07550 2.13154 A8 2.08679 -0.00509 0.18674 0.00000 0.11105 2.19784 A9 1.97189 0.00474 0.05117 0.00000 -0.02512 1.94676 D1 1.49898 0.01896 0.52843 0.00000 0.53572 2.03470 D2 -0.92225 0.00718 0.14886 0.00000 0.14935 -0.77289 D3 -1.00987 0.00614 0.04224 0.00000 0.04175 -0.96812 D4 2.85209 -0.00564 -0.33733 0.00000 -0.34462 2.50747 D5 0.91965 -0.00721 -0.14920 0.00000 -0.14968 0.76996 D6 -2.85445 0.00563 0.33727 0.00000 0.34454 -2.50991 D7 -1.50159 -0.01899 -0.52878 0.00000 -0.53605 -2.03764 D8 1.00749 -0.00615 -0.04231 0.00000 -0.04182 0.96567 Item Value Threshold Converged? Maximum Force 0.028429 0.000450 NO RMS Force 0.011291 0.000300 NO Maximum Displacement 0.296515 0.001800 NO RMS Displacement 0.154084 0.001200 NO Predicted change in Energy=-1.378905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353946 1.010491 -0.032044 2 1 0 -0.459021 -0.072901 -0.241353 3 1 0 -0.515497 1.617152 -0.941980 4 6 0 0.102630 1.509226 1.257828 5 1 0 1.065495 2.072785 1.258500 6 6 0 -0.356223 1.011699 2.547048 7 1 0 -0.464333 -0.071377 2.756352 8 1 0 -0.517314 1.618948 3.456650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108418 0.000000 3 H 1.105495 1.830395 0.000000 4 C 1.456355 2.250805 2.287550 0.000000 5 H 2.192894 3.029468 2.747590 1.115664 0.000000 6 C 2.579094 2.993677 3.544751 1.456080 2.192611 7 H 2.992955 2.997710 4.065883 2.250629 3.030077 8 H 3.545123 4.067060 4.398631 2.287179 2.746473 6 7 8 6 C 0.000000 7 H 1.108400 0.000000 8 H 1.105476 1.830417 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289598 -0.197049 -0.064821 2 1 0 1.499382 -1.177139 0.408468 3 1 0 2.199081 0.237195 -0.519125 4 6 0 -0.000149 0.466348 0.067184 5 1 0 -0.000305 1.448348 0.596697 6 6 0 -1.289496 -0.197221 -0.064843 7 1 0 -1.498326 -1.178623 0.406103 8 1 0 -2.199549 0.237750 -0.517259 --------------------------------------------------------------------- Rotational constants (GHZ): 50.8000127 9.0964042 8.0516783 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 62.1459683713 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 1.5314 S= 0.8347 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=1317638. SCF Done: E(UHF) = -115.762036508 A.U. after 16 cycles Convg = 0.3322D-08 -V/T = 2.0050 = 0.0000 = 0.0000 = 0.5000 = 1.3790 S= 0.7763 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.3790, after 0.8265 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002527977 -0.019588887 -0.007608709 2 1 -0.009869088 0.018091021 0.013304826 3 1 0.015150767 -0.002261382 0.021385828 4 6 0.017642159 -0.005889626 0.000091961 5 1 -0.033308814 0.013379464 -0.000041596 6 6 0.002505291 -0.019529857 0.007543807 7 1 -0.009839587 0.018115756 -0.013330366 8 1 0.015191294 -0.002316489 -0.021345751 ------------------------------------------------------------------- Cartesian Forces: Max 0.033308814 RMS 0.014599135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025224346 RMS 0.015029897 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Linear search step of 0.986 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.02004. Iteration 1 RMS(Cart)= 0.06631472 RMS(Int)= 0.11030670 Iteration 2 RMS(Cart)= 0.06653953 RMS(Int)= 0.04444048 Iteration 3 RMS(Cart)= 0.01976576 RMS(Int)= 0.03773199 Iteration 4 RMS(Cart)= 0.00068595 RMS(Int)= 0.03772437 Iteration 5 RMS(Cart)= 0.00003313 RMS(Int)= 0.03772436 Iteration 6 RMS(Cart)= 0.00000161 RMS(Int)= 0.03772436 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.03772436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09461 -0.01926 0.03961 0.00000 0.03961 2.13422 R2 2.08908 -0.02106 0.03660 0.00000 0.03660 2.12568 R3 2.75211 -0.02515 -0.08625 0.00000 -0.08625 2.66586 R4 2.10830 -0.02199 0.04708 0.00000 0.04708 2.15538 R5 2.75159 -0.02522 -0.08653 0.00000 -0.08653 2.66506 R6 2.09457 -0.01926 0.03959 0.00000 0.03959 2.13417 R7 2.08905 -0.02105 0.03658 0.00000 0.03658 2.12563 A1 1.94668 0.01307 -0.02564 0.00000 -0.09395 1.85273 A2 2.13139 0.00149 0.07697 0.00000 0.01135 2.14274 A3 2.19802 -0.01428 0.11341 0.00000 0.04823 2.24624 A4 2.03095 0.00836 0.03703 0.00000 -0.01191 2.01905 A5 2.17533 -0.01563 0.11737 0.00000 0.06849 2.24382 A6 2.03089 0.00838 0.03700 0.00000 -0.01194 2.01895 A7 2.13154 0.00147 0.07701 0.00000 0.01135 2.14288 A8 2.19784 -0.01425 0.11327 0.00000 0.04805 2.24589 A9 1.94676 0.01306 -0.02563 0.00000 -0.09400 1.85276 D1 2.03470 0.01483 0.54645 0.00000 0.53791 2.57261 D2 -0.77289 0.00896 0.15235 0.00000 0.14492 -0.62797 D3 -0.96812 0.01110 0.04259 0.00000 0.05001 -0.91811 D4 2.50747 0.00523 -0.35152 0.00000 -0.34298 2.16449 D5 0.76996 -0.00900 -0.15268 0.00000 -0.14524 0.62472 D6 -2.50991 -0.00525 0.35145 0.00000 0.34287 -2.16704 D7 -2.03764 -0.01486 -0.54679 0.00000 -0.53822 -2.57586 D8 0.96567 -0.01112 -0.04266 0.00000 -0.05010 0.91557 Item Value Threshold Converged? Maximum Force 0.025224 0.000450 NO RMS Force 0.015030 0.000300 NO Maximum Displacement 0.254695 0.001800 NO RMS Displacement 0.141391 0.001200 NO Predicted change in Energy=-1.828935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219618 0.988756 -0.013187 2 1 0 -0.556385 -0.067131 -0.230419 3 1 0 -0.604571 1.620583 -0.860488 4 6 0 0.233651 1.399369 1.258057 5 1 0 1.038476 2.207564 1.258592 6 6 0 -0.221783 0.989653 2.528346 7 1 0 -0.561851 -0.065269 2.744973 8 1 0 -0.606128 1.622498 3.375125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.129380 0.000000 3 H 1.124862 1.802134 0.000000 4 C 1.410715 2.233907 2.289057 0.000000 5 H 2.164652 3.151979 2.744932 1.140580 0.000000 6 C 2.541533 2.973135 3.468255 1.410291 2.164217 7 H 2.972463 2.975397 3.980361 2.233587 3.152166 8 H 3.468671 3.982119 4.235614 2.288448 2.743490 6 7 8 6 C 0.000000 7 H 1.129352 0.000000 8 H 1.124833 1.802113 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270860 -0.163608 0.023097 2 1 0 -1.488355 -1.228050 -0.285380 3 1 0 -2.117530 0.146535 0.695610 4 6 0 0.000226 0.429953 -0.125710 5 1 0 0.000521 1.549506 -0.343708 6 6 0 1.270674 -0.163996 0.022976 7 1 0 1.487041 -1.229464 -0.282635 8 1 0 2.118083 0.147380 0.693939 --------------------------------------------------------------------- Rotational constants (GHZ): 51.5096638 9.4127791 8.3345843 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 62.9549795169 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 1.4853 S= 0.8173 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=1317638. SCF Done: E(UHF) = -115.764041469 A.U. after 18 cycles Convg = 0.2976D-08 -V/T = 2.0051 = 0.0000 = 0.0000 = 0.5000 = 1.2283 S= 0.7159 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.2283, after 0.7965 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.031607203 -0.043256861 -0.033880599 2 1 0.004826601 0.025851574 0.019007222 3 1 0.030822213 -0.001741452 0.026381158 4 6 0.031615412 0.048073526 0.000016258 5 1 -0.039657527 -0.009807959 -0.000046758 6 6 -0.031818784 -0.043111033 0.033817113 7 1 0.004927931 0.025833427 -0.019002287 8 1 0.030891356 -0.001841222 -0.026292107 ------------------------------------------------------------------- Cartesian Forces: Max 0.048073526 RMS 0.027700583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034933239 RMS 0.018003556 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00272 0.00336 0.00536 0.01625 Eigenvalues --- 0.09767 0.15987 0.16000 0.16000 0.16433 Eigenvalues --- 0.19876 0.28519 0.30676 0.35040 0.37230 Eigenvalues --- 0.37230 0.37236 0.372451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.32214754D-02 EMin= 2.36824010D-03 Quartic linear search produced a step of -0.38272. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.08180553 RMS(Int)= 0.01897316 Iteration 2 RMS(Cart)= 0.02061535 RMS(Int)= 0.00469320 Iteration 3 RMS(Cart)= 0.00042068 RMS(Int)= 0.00467482 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00467482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13422 -0.02926 -0.01516 -0.06046 -0.07562 2.05859 R2 2.12568 -0.03140 -0.01401 -0.06167 -0.07568 2.05000 R3 2.66586 -0.00610 0.03301 0.00800 0.04101 2.70687 R4 2.15538 -0.03493 -0.01802 -0.07074 -0.08876 2.06662 R5 2.66506 -0.00608 0.03312 0.00805 0.04117 2.70623 R6 2.13417 -0.02926 -0.01515 -0.06045 -0.07560 2.05856 R7 2.12563 -0.03138 -0.01400 -0.06165 -0.07565 2.04998 A1 1.85273 0.02173 0.03596 0.09287 0.13686 1.98959 A2 2.14274 -0.00543 -0.00434 -0.01522 -0.01163 2.13110 A3 2.24624 -0.01614 -0.01846 -0.08542 -0.09596 2.15028 A4 2.01905 0.00685 0.00456 0.03685 0.04828 2.06732 A5 2.24382 -0.01369 -0.02621 -0.07647 -0.09581 2.14802 A6 2.01895 0.00688 0.00457 0.03693 0.04838 2.06733 A7 2.14288 -0.00548 -0.00434 -0.01534 -0.01176 2.13113 A8 2.24589 -0.01607 -0.01839 -0.08523 -0.09570 2.15019 A9 1.85276 0.02171 0.03598 0.09282 0.13683 1.98959 D1 2.57261 0.00800 -0.20587 0.18786 -0.01751 2.55510 D2 -0.62797 0.00906 -0.05547 0.13135 0.07648 -0.55149 D3 -0.91811 0.01272 -0.01914 0.17395 0.15421 -0.76390 D4 2.16449 0.01378 0.13127 0.11743 0.24820 2.41269 D5 0.62472 -0.00905 0.05559 -0.13167 -0.07669 0.54803 D6 -2.16704 -0.01383 -0.13122 -0.11792 -0.24864 -2.41568 D7 -2.57586 -0.00799 0.20599 -0.18818 0.01730 -2.55856 D8 0.91557 -0.01277 0.01917 -0.17443 -0.15466 0.76092 Item Value Threshold Converged? Maximum Force 0.034933 0.000450 NO RMS Force 0.018004 0.000300 NO Maximum Displacement 0.212074 0.001800 NO RMS Displacement 0.095074 0.001200 NO Predicted change in Energy=-2.664836D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265153 0.963722 -0.001556 2 1 0 -0.572557 -0.072708 -0.135807 3 1 0 -0.492593 1.604359 -0.846940 4 6 0 0.200072 1.462719 1.257960 5 1 0 0.971458 2.237926 1.258397 6 6 0 -0.267443 0.964798 2.516669 7 1 0 -0.578089 -0.070721 2.650348 8 1 0 -0.493903 1.605928 3.361929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089361 0.000000 3 H 1.084813 1.823365 0.000000 4 C 1.432415 2.212934 2.220462 0.000000 5 H 2.177219 3.109150 2.641458 1.093610 0.000000 6 C 2.518226 2.864461 3.431267 1.432076 2.176919 7 H 2.863668 2.786161 3.878689 2.212626 3.109417 8 H 3.431878 3.880485 4.208870 2.220089 2.640369 6 7 8 6 C 0.000000 7 H 1.089344 0.000000 8 H 1.084803 1.823345 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259199 -0.196208 0.029301 2 1 0 -1.393756 -1.238141 -0.258760 3 1 0 -2.104046 0.226745 0.562370 4 6 0 0.000200 0.473430 -0.102272 5 1 0 0.000414 1.539537 -0.345992 6 6 0 1.259027 -0.196556 0.029311 7 1 0 1.392403 -1.239438 -0.255783 8 1 0 2.104823 0.227304 0.560130 --------------------------------------------------------------------- Rotational constants (GHZ): 49.4069288 9.7365672 8.4092759 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 63.3777073396 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 1.2182 S= 0.7117 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=1317638. SCF Done: E(UHF) = -115.789589013 A.U. after 15 cycles Convg = 0.4312D-08 -V/T = 2.0038 = 0.0000 = 0.0000 = 0.5000 = 1.1719 S= 0.6924 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1719, after 0.7813 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000902160 -0.009669077 0.006303118 2 1 -0.004870597 0.009942696 0.008573583 3 1 0.016449600 -0.000730529 0.005125772 4 6 -0.000987456 -0.006177468 0.000083799 5 1 -0.024023823 0.007053270 -0.000027116 6 6 0.000879478 -0.009581150 -0.006395131 7 1 -0.004819694 0.009951487 -0.008573142 8 1 0.016470331 -0.000789230 -0.005090883 ------------------------------------------------------------------- Cartesian Forces: Max 0.024023823 RMS 0.008945659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021575715 RMS 0.009948121 Search for a local minimum. Step number 6 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 5 6 DE= -2.55D-02 DEPred=-2.66D-02 R= 9.59D-01 SS= 1.41D+00 RLast= 5.36D-01 DXNew= 8.4853D-01 1.6087D+00 Trust test= 9.59D-01 RLast= 5.36D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00240 0.00319 0.00337 0.01474 Eigenvalues --- 0.12990 0.15994 0.16000 0.16000 0.16319 Eigenvalues --- 0.20943 0.28519 0.30048 0.35349 0.37230 Eigenvalues --- 0.37230 0.37235 0.377431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55679583D-02 EMin= 2.36823638D-03 Quartic linear search produced a step of 0.65143. Iteration 1 RMS(Cart)= 0.11939626 RMS(Int)= 0.09031015 Iteration 2 RMS(Cart)= 0.08798301 RMS(Int)= 0.00507624 Iteration 3 RMS(Cart)= 0.00469040 RMS(Int)= 0.00117922 Iteration 4 RMS(Cart)= 0.00000814 RMS(Int)= 0.00117919 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05859 -0.00914 -0.04926 0.01459 -0.03468 2.02392 R2 2.05000 -0.00787 -0.04930 0.02108 -0.02822 2.02178 R3 2.70687 -0.02148 0.02671 -0.08789 -0.06118 2.64569 R4 2.06662 -0.01195 -0.05782 0.01301 -0.04481 2.02181 R5 2.70623 -0.02158 0.02682 -0.08832 -0.06150 2.64473 R6 2.05856 -0.00914 -0.04925 0.01459 -0.03466 2.02391 R7 2.04998 -0.00787 -0.04928 0.02107 -0.02821 2.02177 A1 1.98959 0.00818 0.08915 -0.02042 0.06647 2.05606 A2 2.13110 -0.00301 -0.00758 -0.01143 -0.02126 2.10984 A3 2.15028 -0.00487 -0.06251 0.02799 -0.03677 2.11352 A4 2.06732 0.00041 0.03145 -0.02641 0.00414 2.07147 A5 2.14802 -0.00082 -0.06241 0.05550 -0.00781 2.14021 A6 2.06733 0.00041 0.03151 -0.02646 0.00416 2.07149 A7 2.13113 -0.00303 -0.00766 -0.01139 -0.02133 2.10980 A8 2.15019 -0.00484 -0.06234 0.02808 -0.03654 2.11364 A9 1.98959 0.00817 0.08913 -0.02039 0.06645 2.05604 D1 2.55510 0.00854 -0.01141 0.33404 0.32255 2.87765 D2 -0.55149 0.00852 0.04982 0.24483 0.29456 -0.25692 D3 -0.76390 0.01144 0.10045 0.30420 0.40475 -0.35916 D4 2.41269 0.01142 0.16168 0.21499 0.37676 2.78945 D5 0.54803 -0.00850 -0.04996 -0.24390 -0.29377 0.25427 D6 -2.41568 -0.01144 -0.16197 -0.21521 -0.37727 -2.79295 D7 -2.55856 -0.00853 0.01127 -0.33311 -0.32175 -2.88031 D8 0.76092 -0.01147 -0.10075 -0.30442 -0.40525 0.35566 Item Value Threshold Converged? Maximum Force 0.021576 0.000450 NO RMS Force 0.009948 0.000300 NO Maximum Displacement 0.475028 0.001800 NO RMS Displacement 0.198760 0.001200 NO Predicted change in Energy=-2.878461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263308 0.941391 0.029558 2 1 0 -0.669618 -0.047999 -0.025999 3 1 0 -0.241220 1.522936 -0.868195 4 6 0 0.120315 1.492829 1.257915 5 1 0 0.738497 2.366059 1.258186 6 6 0 -0.265785 0.942654 2.485481 7 1 0 -0.674453 -0.045778 2.540677 8 1 0 -0.242637 1.523931 3.383376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071012 0.000000 3 H 1.069880 1.833209 0.000000 4 C 1.400040 2.155593 2.156840 0.000000 5 H 2.131389 3.075645 2.488413 1.069897 0.000000 6 C 2.455925 2.729837 3.403597 1.399530 2.130943 7 H 2.729334 2.566682 3.777428 2.155098 3.075413 8 H 3.404097 3.778507 4.251571 2.156452 2.487617 6 7 8 6 C 0.000000 7 H 1.071006 0.000000 8 H 1.069876 1.833192 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228087 -0.202286 0.013966 2 1 0 -1.283853 -1.264556 -0.110693 3 1 0 -2.125530 0.317020 0.277704 4 6 0 0.000253 0.465928 -0.055206 5 1 0 0.000487 1.529418 -0.172113 6 6 0 1.227839 -0.202574 0.014242 7 1 0 1.282827 -1.265159 -0.108003 8 1 0 2.126040 0.316873 0.275094 --------------------------------------------------------------------- Rotational constants (GHZ): 52.5415369 10.3428494 8.7147045 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 64.8279323441 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 1.1288 S= 0.6742 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=1317638. SCF Done: E(UHF) = -115.815643134 A.U. after 14 cycles Convg = 0.4985D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 1.0102 S= 0.6226 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0102, after 0.7617 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004647368 0.003288888 0.006986355 2 1 -0.005497206 -0.000202246 0.000338999 3 1 0.007149114 -0.001593985 -0.003359770 4 6 -0.004750198 -0.013211051 -0.000100457 5 1 -0.007838148 0.010312537 -0.000024959 6 6 0.004655410 0.003215914 -0.006873789 7 1 -0.005469581 -0.000205509 -0.000322947 8 1 0.007103240 -0.001604547 0.003356567 ------------------------------------------------------------------- Cartesian Forces: Max 0.013211051 RMS 0.005458379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006771947 RMS 0.004014932 Search for a local minimum. Step number 7 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 6 7 DE= -2.61D-02 DEPred=-2.88D-02 R= 9.05D-01 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 1.4270D+00 3.0284D+00 Trust test= 9.05D-01 RLast= 1.01D+00 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00269 0.00670 0.01429 Eigenvalues --- 0.12754 0.16000 0.16000 0.16000 0.16241 Eigenvalues --- 0.20337 0.26535 0.28519 0.35656 0.37230 Eigenvalues --- 0.37230 0.37246 0.377471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.93606788D-03 EMin= 2.36819545D-03 Quartic linear search produced a step of 0.55923. Iteration 1 RMS(Cart)= 0.11201060 RMS(Int)= 0.07842132 Iteration 2 RMS(Cart)= 0.05899105 RMS(Int)= 0.00416204 Iteration 3 RMS(Cart)= 0.00357242 RMS(Int)= 0.00099737 Iteration 4 RMS(Cart)= 0.00001677 RMS(Int)= 0.00099724 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02392 0.00225 -0.01939 0.04072 0.02133 2.04525 R2 2.02178 0.00210 -0.01578 0.03494 0.01916 2.04094 R3 2.64569 -0.00579 -0.03421 0.03162 -0.00260 2.64310 R4 2.02181 0.00389 -0.02506 0.05604 0.03098 2.05280 R5 2.64473 -0.00566 -0.03439 0.03263 -0.00177 2.64296 R6 2.02391 0.00226 -0.01938 0.04072 0.02134 2.04525 R7 2.02177 0.00210 -0.01577 0.03492 0.01915 2.04092 A1 2.05606 -0.00046 0.03717 -0.06591 -0.02971 2.02635 A2 2.10984 -0.00015 -0.01189 0.01997 0.00710 2.11694 A3 2.11352 0.00080 -0.02056 0.04747 0.02593 2.13944 A4 2.07147 -0.00225 0.00232 -0.02388 -0.02405 2.04742 A5 2.14021 0.00448 -0.00437 0.04826 0.04142 2.18163 A6 2.07149 -0.00223 0.00232 -0.02368 -0.02384 2.04765 A7 2.10980 -0.00012 -0.01193 0.02017 0.00731 2.11711 A8 2.11364 0.00078 -0.02044 0.04705 0.02569 2.13933 A9 2.05604 -0.00047 0.03716 -0.06608 -0.02984 2.02620 D1 2.87765 0.00431 0.18038 0.16977 0.35007 -3.05547 D2 -0.25692 0.00439 0.16473 0.05246 0.21725 -0.03968 D3 -0.35916 0.00669 0.22635 0.18540 0.41169 0.05253 D4 2.78945 0.00677 0.21070 0.06810 0.27887 3.06833 D5 0.25427 -0.00436 -0.16428 -0.04856 -0.21289 0.04137 D6 -2.79295 -0.00674 -0.21098 -0.05938 -0.27043 -3.06338 D7 -2.88031 -0.00428 -0.17993 -0.16587 -0.34573 3.05715 D8 0.35566 -0.00665 -0.22663 -0.17668 -0.40327 -0.04760 Item Value Threshold Converged? Maximum Force 0.006772 0.000450 NO RMS Force 0.004015 0.000300 NO Maximum Displacement 0.410467 0.001800 NO RMS Displacement 0.168301 0.001200 NO Predicted change in Energy=-1.059900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248404 0.936701 0.017034 2 1 0 -0.763848 -0.012245 -0.054982 3 1 0 -0.033479 1.432844 -0.917893 4 6 0 0.078463 1.493549 1.257737 5 1 0 0.521288 2.485486 1.257701 6 6 0 -0.249426 0.936976 2.498213 7 1 0 -0.763547 -0.012693 2.570196 8 1 0 -0.039256 1.435406 3.432994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082297 0.000000 3 H 1.080018 1.834758 0.000000 4 C 1.398666 2.167980 2.179354 0.000000 5 H 2.128477 3.100544 2.479724 1.086293 0.000000 6 C 2.481179 2.772086 3.458656 1.398594 2.128557 7 H 2.772248 2.625179 3.845691 2.168016 3.100700 8 H 3.458502 3.845349 4.350892 2.179216 2.479673 6 7 8 6 C 0.000000 7 H 1.082299 0.000000 8 H 1.080009 1.834668 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240593 0.196471 0.000897 2 1 0 1.312483 1.276327 0.011444 3 1 0 2.175551 -0.342430 0.044228 4 6 0 -0.000021 -0.448766 -0.027639 5 1 0 0.000087 -1.532549 0.046161 6 6 0 -1.240587 0.196433 0.000288 7 1 0 -1.312695 1.276290 0.009233 8 1 0 -2.175339 -0.342467 0.047654 --------------------------------------------------------------------- Rotational constants (GHZ): 54.6809458 10.1148544 8.5401030 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 64.4855904567 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 1.2354 S= 0.7188 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=1317638. SCF Done: E(UHF) = -115.821855433 A.U. after 15 cycles Convg = 0.9906D-08 -V/T = 2.0030 = 0.0000 = 0.0000 = 0.5000 = 0.9877 S= 0.6125 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9877, after 0.7602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001057139 -0.003527551 0.002261211 2 1 0.003671712 0.004359760 0.001984652 3 1 0.000783532 -0.000556732 0.006678928 4 6 -0.007841162 0.008058112 -0.000060190 5 1 0.001101645 -0.008653546 0.000017592 6 6 -0.001224631 -0.003438846 -0.002220142 7 1 0.003654239 0.004372173 -0.002002371 8 1 0.000911803 -0.000613370 -0.006659679 ------------------------------------------------------------------- Cartesian Forces: Max 0.008653546 RMS 0.004100023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010594775 RMS 0.004615307 Search for a local minimum. Step number 8 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 7 8 DE= -6.21D-03 DEPred=-1.06D-02 R= 5.86D-01 SS= 1.41D+00 RLast= 9.09D-01 DXNew= 2.4000D+00 2.7270D+00 Trust test= 5.86D-01 RLast= 9.09D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00241 0.00256 0.00962 0.01919 Eigenvalues --- 0.13483 0.15933 0.16000 0.16000 0.16222 Eigenvalues --- 0.19797 0.28003 0.28520 0.35801 0.37230 Eigenvalues --- 0.37230 0.37251 0.378021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.97171993D-03 EMin= 2.36842409D-03 Quartic linear search produced a step of -0.13892. Iteration 1 RMS(Cart)= 0.08068559 RMS(Int)= 0.01531142 Iteration 2 RMS(Cart)= 0.01733683 RMS(Int)= 0.00498832 Iteration 3 RMS(Cart)= 0.00024280 RMS(Int)= 0.00498259 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00498259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04525 -0.00570 -0.00296 -0.02187 -0.02483 2.02041 R2 2.04094 -0.00588 -0.00266 -0.02039 -0.02305 2.01789 R3 2.64310 -0.01059 0.00036 -0.06269 -0.06232 2.58077 R4 2.05280 -0.00745 -0.00430 -0.02507 -0.02938 2.02342 R5 2.64296 -0.01056 0.00025 -0.06224 -0.06199 2.58097 R6 2.04525 -0.00571 -0.00296 -0.02185 -0.02482 2.02043 R7 2.04092 -0.00587 -0.00266 -0.02036 -0.02302 2.01790 A1 2.02635 0.00332 0.00413 0.03677 0.03923 2.06558 A2 2.11694 -0.00001 -0.00099 -0.00422 -0.00687 2.11007 A3 2.13944 -0.00327 -0.00360 -0.02929 -0.03455 2.10489 A4 2.04742 0.00203 0.00334 0.01410 0.00355 2.05098 A5 2.18163 -0.00364 -0.00575 0.00317 -0.01631 2.16532 A6 2.04765 0.00199 0.00331 0.01404 0.00347 2.05112 A7 2.11711 -0.00004 -0.00102 -0.00408 -0.00700 2.11011 A8 2.13933 -0.00325 -0.00357 -0.02907 -0.03454 2.10479 A9 2.02620 0.00333 0.00415 0.03692 0.03916 2.06536 D1 -3.05547 -0.00280 -0.04863 -0.13555 -0.18357 3.04415 D2 -0.03968 0.00094 -0.03018 0.16794 0.13726 0.09758 D3 0.05253 -0.00129 -0.05719 -0.01391 -0.07060 -0.01806 D4 3.06833 0.00245 -0.03874 0.28959 0.25023 -2.96463 D5 0.04137 -0.00096 0.02957 -0.16839 -0.13832 -0.09694 D6 -3.06338 -0.00255 0.03757 -0.29677 -0.25857 2.96123 D7 3.05715 0.00279 0.04803 0.13514 0.18254 -3.04349 D8 -0.04760 0.00120 0.05602 0.00676 0.06228 0.01468 Item Value Threshold Converged? Maximum Force 0.010595 0.000450 NO RMS Force 0.004615 0.000300 NO Maximum Displacement 0.247058 0.001800 NO RMS Displacement 0.096705 0.001200 NO Predicted change in Energy=-3.351899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283276 0.950492 0.051409 2 1 0 -0.752750 -0.008399 -0.005333 3 1 0 0.066194 1.398250 -0.852818 4 6 0 -0.052274 1.547967 1.257543 5 1 0 0.502165 2.463988 1.257641 6 6 0 -0.286359 0.951837 2.463865 7 1 0 -0.755452 -0.007254 2.520538 8 1 0 0.063543 1.399143 3.368156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069157 0.000000 3 H 1.067822 1.835092 0.000000 4 C 1.365685 2.123157 2.118979 0.000000 5 H 2.088679 3.046737 2.404143 1.070746 0.000000 6 C 2.412459 2.690077 3.365110 1.365789 2.088862 7 H 2.690135 2.525872 3.745674 2.123282 3.046891 8 H 3.364875 3.745389 4.220976 2.119022 2.404279 6 7 8 6 C 0.000000 7 H 1.069166 0.000000 8 H 1.067828 1.834983 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206188 0.196150 0.002367 2 1 0 -1.262825 1.263805 0.002945 3 1 0 -2.110603 -0.359648 0.117974 4 6 0 -0.000054 -0.442125 -0.051890 5 1 0 -0.000170 -1.508691 0.042629 6 6 0 1.206271 0.196061 0.001773 7 1 0 1.263048 1.263718 0.002911 8 1 0 2.110372 -0.359700 0.120040 --------------------------------------------------------------------- Rotational constants (GHZ): 55.5285041 10.7136684 8.9996648 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.9027623866 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 1.1305 S= 0.6750 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=1317638. SCF Done: E(UHF) = -115.820201963 A.U. after 16 cycles Convg = 0.2619D-08 -V/T = 2.0006 = 0.0000 = 0.0000 = 0.5000 = 0.9546 S= 0.5975 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9546, after 0.7574 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003543023 -0.004910219 -0.016396163 2 1 -0.002420157 -0.002814476 -0.002151115 3 1 -0.002175425 0.000619142 -0.004760478 4 6 0.018773704 0.007518653 0.000045384 5 1 -0.002526520 0.006663551 0.000007706 6 6 -0.003393355 -0.004962216 0.016357637 7 1 -0.002458163 -0.002791619 0.002131750 8 1 -0.002257060 0.000677185 0.004765280 ------------------------------------------------------------------- Cartesian Forces: Max 0.018773704 RMS 0.006957619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025069972 RMS 0.007875082 Search for a local minimum. Step number 9 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 9 8 DE= 1.65D-03 DEPred=-3.35D-03 R=-4.93D-01 Trust test=-4.93D-01 RLast= 5.10D-01 DXMaxT set to 1.20D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00261 0.00324 0.01695 0.02562 Eigenvalues --- 0.13807 0.15835 0.16000 0.16000 0.16288 Eigenvalues --- 0.20491 0.28519 0.34282 0.37230 0.37230 Eigenvalues --- 0.37240 0.37380 0.401761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.58652588D-04 EMin= 2.36841612D-03 Quartic linear search produced a step of -0.60415. Iteration 1 RMS(Cart)= 0.06667342 RMS(Int)= 0.00380319 Iteration 2 RMS(Cart)= 0.00429986 RMS(Int)= 0.00163550 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00163549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00163549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02041 0.00370 0.01500 -0.00625 0.00875 2.02916 R2 2.01789 0.00358 0.01392 -0.00599 0.00793 2.02582 R3 2.58077 0.02507 0.03765 0.01165 0.04931 2.63008 R4 2.02342 0.00439 0.01775 -0.00866 0.00909 2.03251 R5 2.58097 0.02502 0.03745 0.01161 0.04906 2.63003 R6 2.02043 0.00370 0.01499 -0.00626 0.00873 2.02916 R7 2.01790 0.00358 0.01391 -0.00597 0.00793 2.02583 A1 2.06558 -0.00315 -0.02370 0.00747 -0.01626 2.04932 A2 2.11007 0.00072 0.00415 0.00174 0.00586 2.11594 A3 2.10489 0.00267 0.02088 -0.00784 0.01300 2.11789 A4 2.05098 -0.00115 -0.00215 0.00301 0.00549 2.05647 A5 2.16532 0.00342 0.00986 -0.00977 0.00471 2.17003 A6 2.05112 -0.00118 -0.00210 0.00278 0.00530 2.05643 A7 2.11011 0.00070 0.00423 0.00156 0.00584 2.11595 A8 2.10479 0.00269 0.02087 -0.00778 0.01314 2.11793 A9 2.06536 -0.00313 -0.02366 0.00752 -0.01608 2.04927 D1 3.04415 0.00426 0.11090 -0.02452 0.08636 3.13051 D2 0.09758 -0.00227 -0.08292 -0.00060 -0.08350 0.01408 D3 -0.01806 0.00091 0.04265 -0.04550 -0.00287 -0.02093 D4 -2.96463 -0.00561 -0.15118 -0.02157 -0.17273 -3.13736 D5 -0.09694 0.00223 0.08356 -0.00899 0.07455 -0.02239 D6 2.96123 0.00570 0.15622 0.00991 0.16609 3.12732 D7 -3.04349 -0.00430 -0.11028 0.01492 -0.09533 -3.13883 D8 0.01468 -0.00083 -0.03763 0.03381 -0.00379 0.01089 Item Value Threshold Converged? Maximum Force 0.025070 0.000450 NO RMS Force 0.007875 0.000300 NO Maximum Displacement 0.151067 0.001800 NO RMS Displacement 0.065184 0.001200 NO Predicted change in Energy=-1.393625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260535 0.937865 0.026849 2 1 0 -0.750235 -0.015622 -0.036976 3 1 0 -0.010712 1.427090 -0.893732 4 6 0 0.027667 1.520201 1.257648 5 1 0 0.528857 2.471848 1.257770 6 6 0 -0.264000 0.939444 2.488350 7 1 0 -0.760656 -0.010445 2.552078 8 1 0 -0.008595 1.425642 3.409012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073786 0.000000 3 H 1.072018 1.833669 0.000000 4 C 1.391777 2.154051 2.153736 0.000000 5 H 2.119295 3.082199 2.451860 1.075557 0.000000 6 C 2.461504 2.743328 3.426432 1.391753 2.119248 7 H 2.743391 2.589081 3.808219 2.154038 3.082184 8 H 3.426431 3.808163 4.302745 2.153746 2.451784 6 7 8 6 C 0.000000 7 H 1.073786 0.000000 8 H 1.072026 1.833651 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230760 0.199071 -0.002331 2 1 0 1.294509 1.270962 -0.001577 3 1 0 2.151378 -0.350184 -0.000273 4 6 0 -0.000004 -0.450701 0.005430 5 1 0 -0.000036 -1.526194 -0.006310 6 6 0 -1.230744 0.199073 -0.001540 7 1 0 -1.294558 1.270928 0.006890 8 1 0 -2.151360 -0.350165 -0.008083 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7098139 10.3008989 8.6688962 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 64.9227786533 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 1.0855 S= 0.6556 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=1317638. SCF Done: E(UHF) = -115.822999433 A.U. after 15 cycles Convg = 0.7782D-08 -V/T = 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9781 S= 0.6082 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9781, after 0.7592 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000322062 0.001616574 0.002587765 2 1 -0.000024531 -0.000082373 0.000266635 3 1 0.000239362 0.000072671 -0.000129701 4 6 0.000768787 -0.003421021 -0.000001939 5 1 -0.000691957 0.000288737 -0.000005839 6 6 -0.000157753 0.001523108 -0.002569935 7 1 0.000136750 -0.000167671 -0.000269702 8 1 0.000051404 0.000169976 0.000122717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003421021 RMS 0.001146435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003059681 RMS 0.000920037 Search for a local minimum. Step number 10 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 9 8 10 DE= -1.14D-03 DEPred=-1.39D-03 R= 8.21D-01 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 2.0182D+00 6.8006D-01 Trust test= 8.21D-01 RLast= 2.27D-01 DXMaxT set to 1.20D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00290 0.01709 0.02605 Eigenvalues --- 0.13517 0.15997 0.16000 0.16000 0.16405 Eigenvalues --- 0.20614 0.28519 0.32688 0.37077 0.37230 Eigenvalues --- 0.37230 0.37246 0.396961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.45295794D-04 EMin= 2.37109806D-03 Quartic linear search produced a step of -0.04604. Iteration 1 RMS(Cart)= 0.03206675 RMS(Int)= 0.00219413 Iteration 2 RMS(Cart)= 0.00169876 RMS(Int)= 0.00156386 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00156386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00156386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02916 0.00007 0.00074 -0.00765 -0.00691 2.02225 R2 2.02582 0.00020 0.00070 -0.00679 -0.00610 2.01972 R3 2.63008 -0.00306 0.00060 -0.01720 -0.01660 2.61348 R4 2.03251 -0.00007 0.00093 -0.01012 -0.00919 2.02332 R5 2.63003 -0.00305 0.00060 -0.01714 -0.01654 2.61349 R6 2.02916 0.00007 0.00074 -0.00765 -0.00690 2.02226 R7 2.02583 0.00019 0.00069 -0.00680 -0.00610 2.01973 A1 2.04932 0.00024 -0.00106 0.01396 0.00999 2.05931 A2 2.11594 -0.00031 0.00005 -0.00420 -0.00704 2.10890 A3 2.11789 0.00007 0.00099 -0.00857 -0.01046 2.10743 A4 2.05647 0.00017 -0.00042 0.00401 0.00153 2.05799 A5 2.17003 -0.00034 0.00053 -0.00548 -0.00700 2.16302 A6 2.05643 0.00018 -0.00040 0.00396 0.00149 2.05792 A7 2.11595 -0.00031 0.00005 -0.00434 -0.00691 2.10904 A8 2.11793 0.00007 0.00099 -0.00864 -0.01028 2.10766 A9 2.04927 0.00024 -0.00106 0.01392 0.01021 2.05949 D1 3.13051 0.00034 0.00448 -0.00799 -0.00339 3.12712 D2 0.01408 -0.00036 -0.00247 -0.12747 -0.12974 -0.11567 D3 -0.02093 0.00051 0.00338 0.13762 0.14079 0.11986 D4 -3.13736 -0.00019 -0.00357 0.01813 0.01444 -3.12292 D5 -0.02239 0.00052 0.00294 0.17892 0.18167 0.15928 D6 3.12732 0.00038 0.00426 0.03973 0.04409 -3.11178 D7 -3.13883 -0.00018 -0.00401 0.05944 0.05532 -3.08350 D8 0.01089 -0.00032 -0.00269 -0.07975 -0.08226 -0.07137 Item Value Threshold Converged? Maximum Force 0.003060 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.072991 0.001800 NO RMS Displacement 0.032414 0.001200 NO Predicted change in Energy=-1.915137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293324 0.954614 0.036506 2 1 0 -0.761986 -0.005813 -0.019323 3 1 0 0.010987 1.418127 -0.877203 4 6 0 0.049977 1.505870 1.257543 5 1 0 0.529041 2.463411 1.258288 6 6 0 -0.289841 0.951075 2.477959 7 1 0 -0.722031 -0.026239 2.534996 8 1 0 -0.021031 1.434980 3.392235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070131 0.000000 3 H 1.068791 1.833317 0.000000 4 C 1.382993 2.138891 2.136905 0.000000 5 H 2.108437 3.065307 2.433377 1.070696 0.000000 6 C 2.441458 2.715690 3.400845 1.382999 2.108394 7 H 2.718145 2.554713 3.777117 2.138981 3.064885 8 H 3.400855 3.776722 4.269592 2.137049 2.431868 6 7 8 6 C 0.000000 7 H 1.070133 0.000000 8 H 1.068796 1.833418 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220861 0.199029 -0.020656 2 1 0 -1.276241 1.267013 0.018390 3 1 0 -2.134767 -0.352818 0.029881 4 6 0 -0.000063 -0.449441 0.021892 5 1 0 0.000237 -1.519757 -0.006591 6 6 0 1.220594 0.199528 -0.017116 7 1 0 1.278099 1.265182 0.062000 8 1 0 2.134652 -0.354318 -0.008400 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9025979 10.4729633 8.8008029 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.3186551863 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 1.1159 S= 0.6687 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=1317638. SCF Done: E(UHF) = -115.822069855 A.U. after 16 cycles Convg = 0.3383D-08 -V/T = 2.0015 = 0.0000 = 0.0000 = 0.5000 = 0.9704 S= 0.6047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9704, after 0.7585 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.007946648 -0.003345559 -0.002204802 2 1 -0.003064919 -0.001651501 -0.001173736 3 1 -0.001745354 0.001066311 -0.003363398 4 6 -0.008975761 0.004984598 -0.000041324 5 1 0.003343562 0.002528974 -0.000031714 6 6 0.007351653 -0.002777409 0.002400522 7 1 -0.003920959 -0.001343477 0.001127535 8 1 -0.000934870 0.000538065 0.003286916 ------------------------------------------------------------------- Cartesian Forces: Max 0.008975761 RMS 0.003703190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006837824 RMS 0.002883149 Search for a local minimum. Step number 11 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 9 8 11 10 DE= 9.30D-04 DEPred=-1.92D-04 R=-4.85D+00 Trust test=-4.85D+00 RLast= 2.88D-01 DXMaxT set to 6.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00301 0.01702 0.02156 0.02729 Eigenvalues --- 0.13894 0.15955 0.16000 0.16000 0.16285 Eigenvalues --- 0.20533 0.28519 0.34429 0.37230 0.37230 Eigenvalues --- 0.37232 0.37597 0.390371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.36400910D-05 EMin= 2.37468693D-03 Quartic linear search produced a step of -0.85787. Iteration 1 RMS(Cart)= 0.02680007 RMS(Int)= 0.00122330 Iteration 2 RMS(Cart)= 0.00138298 RMS(Int)= 0.00033805 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00033805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02225 0.00289 0.00592 0.00154 0.00746 2.02972 R2 2.01972 0.00284 0.00523 0.00146 0.00669 2.02641 R3 2.61348 0.00674 0.01424 -0.00700 0.00724 2.62072 R4 2.02332 0.00376 0.00788 0.00156 0.00944 2.03276 R5 2.61349 0.00684 0.01419 -0.00689 0.00730 2.62079 R6 2.02226 0.00287 0.00592 0.00153 0.00745 2.02971 R7 2.01973 0.00282 0.00524 0.00143 0.00667 2.02640 A1 2.05931 -0.00183 -0.00857 -0.00030 -0.00932 2.05000 A2 2.10890 0.00049 0.00604 -0.00113 0.00447 2.11336 A3 2.10743 0.00177 0.00897 0.00381 0.01235 2.11978 A4 2.05799 -0.00082 -0.00131 -0.00094 -0.00172 2.05627 A5 2.16302 0.00190 0.00601 0.00112 0.00766 2.17068 A6 2.05792 -0.00086 -0.00128 -0.00094 -0.00169 2.05623 A7 2.10904 0.00060 0.00593 -0.00084 0.00443 2.11346 A8 2.10766 0.00164 0.00882 0.00385 0.01200 2.11966 A9 2.05949 -0.00183 -0.00876 -0.00009 -0.00952 2.04997 D1 3.12712 0.00057 0.00291 0.02649 0.02940 -3.12667 D2 -0.11567 0.00306 0.11130 0.01731 0.12861 0.01295 D3 0.11986 -0.00314 -0.12078 0.00544 -0.11534 0.00452 D4 -3.12292 -0.00065 -0.01239 -0.00374 -0.01613 -3.13905 D5 0.15928 -0.00392 -0.15585 -0.00262 -0.15846 0.00082 D6 -3.11178 -0.00025 -0.03782 0.02414 -0.01368 -3.12546 D7 -3.08350 -0.00143 -0.04746 -0.01179 -0.05925 3.14043 D8 -0.07137 0.00225 0.07057 0.01496 0.08553 0.01416 Item Value Threshold Converged? Maximum Force 0.006838 0.000450 NO RMS Force 0.002883 0.000300 NO Maximum Displacement 0.062143 0.001800 NO RMS Displacement 0.026472 0.001200 NO Predicted change in Energy=-7.921129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260440 0.939016 0.031008 2 1 0 -0.761907 -0.008826 -0.030411 3 1 0 -0.007814 1.425353 -0.890700 4 6 0 0.036185 1.514036 1.257649 5 1 0 0.526944 2.471252 1.257751 6 6 0 -0.259667 0.938399 2.484232 7 1 0 -0.749869 -0.015321 2.545571 8 1 0 -0.021642 1.432116 3.405899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074079 0.000000 3 H 1.072330 1.834564 0.000000 4 C 1.386824 2.148292 2.150629 0.000000 5 H 2.114857 3.077546 2.448615 1.075689 0.000000 6 C 2.453224 2.733662 3.419170 1.386864 2.114864 7 H 2.733738 2.576018 3.799230 2.148384 3.077625 8 H 3.419072 3.799017 4.296626 2.150589 2.448528 6 7 8 6 C 0.000000 7 H 1.074077 0.000000 8 H 1.072325 1.834544 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226602 0.198138 -0.000474 2 1 0 1.287921 1.270409 0.010477 3 1 0 2.148360 -0.349813 -0.001678 4 6 0 0.000020 -0.448993 -0.000689 5 1 0 0.000014 -1.524678 0.002191 6 6 0 -1.226621 0.198109 -0.002110 7 1 0 -1.288057 1.270426 -0.003899 8 1 0 -2.148242 -0.349870 0.012545 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9214307 10.3653481 8.7197817 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.0755755048 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 1.1047 S= 0.6639 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=1317638. SCF Done: E(UHF) = -115.823024441 A.U. after 15 cycles Convg = 0.5046D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9729 S= 0.6059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9729, after 0.7588 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000717902 -0.000641117 -0.001258603 2 1 0.000372890 -0.000134500 -0.000106533 3 1 -0.000013161 -0.000035357 0.000051758 4 6 0.000823006 0.001551557 0.000016208 5 1 0.000143609 -0.000079652 -0.000000798 6 6 -0.001073625 -0.000442924 0.001239188 7 1 0.000112286 0.000003658 0.000097835 8 1 0.000352896 -0.000221663 -0.000039056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551557 RMS 0.000608167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001574542 RMS 0.000479846 Search for a local minimum. Step number 12 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 9 8 11 10 12 DE= -2.50D-05 DEPred=-7.92D-05 R= 3.16D-01 Trust test= 3.16D-01 RLast= 5.49D-02 DXMaxT set to 6.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00292 0.01731 0.02186 0.03065 Eigenvalues --- 0.14180 0.16000 0.16000 0.16001 0.16478 Eigenvalues --- 0.21077 0.28520 0.35805 0.37230 0.37230 Eigenvalues --- 0.37231 0.37846 0.458511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.38179827D-05 EMin= 2.37441133D-03 Quartic linear search produced a step of -0.34281. Iteration 1 RMS(Cart)= 0.02276600 RMS(Int)= 0.00038655 Iteration 2 RMS(Cart)= 0.00039793 RMS(Int)= 0.00003792 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02972 -0.00005 -0.00019 -0.00006 -0.00025 2.02947 R2 2.02641 -0.00006 -0.00020 0.00012 -0.00008 2.02632 R3 2.62072 0.00157 0.00321 -0.00350 -0.00029 2.62043 R4 2.03276 -0.00001 -0.00009 -0.00027 -0.00036 2.03240 R5 2.62079 0.00155 0.00317 -0.00346 -0.00029 2.62050 R6 2.02971 -0.00005 -0.00019 -0.00006 -0.00025 2.02946 R7 2.02640 -0.00006 -0.00019 0.00011 -0.00008 2.02632 A1 2.05000 -0.00008 -0.00023 0.00084 0.00060 2.05060 A2 2.11336 0.00015 0.00088 -0.00098 -0.00010 2.11326 A3 2.11978 -0.00007 -0.00065 0.00020 -0.00046 2.11932 A4 2.05627 0.00008 0.00007 0.00049 0.00058 2.05685 A5 2.17068 -0.00016 -0.00022 -0.00100 -0.00120 2.16948 A6 2.05623 0.00008 0.00007 0.00048 0.00057 2.05680 A7 2.11346 0.00013 0.00085 -0.00089 -0.00014 2.11332 A8 2.11966 -0.00005 -0.00059 0.00025 -0.00045 2.11921 A9 2.04997 -0.00008 -0.00024 0.00096 0.00062 2.05059 D1 -3.12667 -0.00040 -0.00891 -0.02489 -0.03381 3.12271 D2 0.01295 -0.00028 0.00039 -0.04378 -0.04339 -0.03045 D3 0.00452 -0.00005 -0.00873 -0.01797 -0.02670 -0.02218 D4 -3.13905 0.00006 0.00058 -0.03686 -0.03629 3.10785 D5 0.00082 0.00003 -0.00796 -0.00553 -0.01349 -0.01268 D6 -3.12546 -0.00042 -0.01042 -0.03102 -0.04144 3.11629 D7 3.14043 0.00014 0.00135 -0.02442 -0.02308 3.11735 D8 0.01416 -0.00030 -0.00112 -0.04991 -0.05103 -0.03687 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.058256 0.001800 NO RMS Displacement 0.022768 0.001200 NO Predicted change in Energy=-2.702453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258197 0.937733 0.031549 2 1 0 -0.731079 -0.024589 -0.029149 3 1 0 -0.027050 1.434665 -0.890093 4 6 0 0.037156 1.514167 1.257661 5 1 0 0.527037 2.471621 1.257727 6 6 0 -0.269370 0.943331 2.483690 7 1 0 -0.778067 -0.000560 2.544184 8 1 0 0.001361 1.419656 3.405430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073949 0.000000 3 H 1.072285 1.834749 0.000000 4 C 1.386672 2.147984 2.150184 0.000000 5 H 2.114927 3.077332 2.448555 1.075501 0.000000 6 C 2.452172 2.732105 3.417973 1.386708 2.114928 7 H 2.732031 2.573874 3.797125 2.148052 3.077328 8 H 3.417995 3.797189 4.295644 2.150146 2.448590 6 7 8 6 C 0.000000 7 H 1.073946 0.000000 8 H 1.072282 1.834739 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226078 0.198298 -0.001642 2 1 0 1.286770 1.270297 -0.024010 3 1 0 2.147684 -0.349208 0.024321 4 6 0 0.000008 -0.449475 -0.002519 5 1 0 -0.000001 -1.524964 0.002694 6 6 0 -1.226089 0.198298 0.003569 7 1 0 -1.286709 1.270388 0.021120 8 1 0 -2.147725 -0.349235 -0.020569 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8712668 10.3740272 8.7252406 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.0867139622 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 0.9729 S= 0.6058 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=1317638. SCF Done: E(UHF) = -115.822979205 A.U. after 11 cycles Convg = 0.7505D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9729 S= 0.6058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9729, after 0.7588 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000500269 -0.000544811 -0.001429191 2 1 -0.000482304 0.000211073 -0.000144869 3 1 0.000508815 -0.000348967 -0.000038874 4 6 -0.000219622 0.001823667 0.000007557 5 1 0.000349716 -0.000049927 0.000002016 6 6 0.000656585 -0.001131531 0.001415050 7 1 0.000334784 -0.000207986 0.000141895 8 1 -0.000647705 0.000248481 0.000046416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823667 RMS 0.000681346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001810881 RMS 0.000603350 Search for a local minimum. Step number 13 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 9 8 11 10 12 13 DE= 4.52D-05 DEPred=-2.70D-05 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01746 0.01838 0.02374 0.03142 Eigenvalues --- 0.13773 0.15999 0.16000 0.16001 0.16351 Eigenvalues --- 0.20930 0.28520 0.34404 0.36851 0.37230 Eigenvalues --- 0.37230 0.37248 0.384111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.60861192D-05. DIIS coeffs: 0.27000 0.73000 Iteration 1 RMS(Cart)= 0.01704191 RMS(Int)= 0.00019502 Iteration 2 RMS(Cart)= 0.00021425 RMS(Int)= 0.00001847 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001847 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02947 0.00003 0.00018 0.00013 0.00031 2.02978 R2 2.02632 -0.00002 0.00006 0.00015 0.00021 2.02653 R3 2.62043 0.00181 0.00021 0.00442 0.00463 2.62506 R4 2.03240 0.00011 0.00026 0.00036 0.00062 2.03302 R5 2.62050 0.00179 0.00022 0.00436 0.00457 2.62507 R6 2.02946 0.00003 0.00018 0.00013 0.00031 2.02978 R7 2.02632 -0.00001 0.00006 0.00016 0.00022 2.02654 A1 2.05060 -0.00016 -0.00044 -0.00076 -0.00119 2.04941 A2 2.11326 0.00014 0.00008 0.00115 0.00123 2.11449 A3 2.11932 0.00003 0.00033 -0.00037 -0.00003 2.11929 A4 2.05685 -0.00006 -0.00042 0.00018 -0.00026 2.05660 A5 2.16948 0.00012 0.00088 -0.00032 0.00055 2.17003 A6 2.05680 -0.00005 -0.00042 0.00020 -0.00024 2.05656 A7 2.11332 0.00012 0.00010 0.00106 0.00121 2.11453 A8 2.11921 0.00005 0.00033 -0.00033 0.00005 2.11926 A9 2.05059 -0.00016 -0.00045 -0.00080 -0.00120 2.04939 D1 3.12271 0.00029 0.02468 -0.00633 0.01835 3.14105 D2 -0.03045 0.00062 0.03168 -0.00063 0.03105 0.00060 D3 -0.02218 0.00037 0.01949 0.00146 0.02095 -0.00123 D4 3.10785 0.00069 0.02649 0.00716 0.03365 3.14151 D5 -0.01268 0.00018 0.00985 0.00060 0.01044 -0.00223 D6 3.11629 0.00043 0.03025 -0.00557 0.02468 3.14097 D7 3.11735 0.00050 0.01685 0.00630 0.02315 3.14050 D8 -0.03687 0.00076 0.03725 0.00013 0.03738 0.00052 Item Value Threshold Converged? Maximum Force 0.001811 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.042297 0.001800 NO RMS Displacement 0.017035 0.001200 NO Predicted change in Energy=-6.272113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261976 0.939322 0.029190 2 1 0 -0.753461 -0.013718 -0.033061 3 1 0 -0.010268 1.426348 -0.892483 4 6 0 0.034018 1.516321 1.257654 5 1 0 0.527637 2.472221 1.257754 6 6 0 -0.264005 0.940153 2.486023 7 1 0 -0.756924 -0.012154 2.548156 8 1 0 -0.013229 1.427530 3.407766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074113 0.000000 3 H 1.072395 1.834321 0.000000 4 C 1.389123 2.151067 2.152474 0.000000 5 H 2.117224 3.080148 2.450859 1.075827 0.000000 6 C 2.456834 2.737740 3.422729 1.389129 2.117209 7 H 2.737786 2.581219 3.803259 2.151097 3.080155 8 H 3.422718 3.803213 4.300250 2.152463 2.450809 6 7 8 6 C 0.000000 7 H 1.074112 0.000000 8 H 1.072397 1.834312 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228419 0.198592 -0.000159 2 1 0 1.290586 1.270905 -0.000342 3 1 0 2.150134 -0.349561 0.000312 4 6 0 0.000004 -0.449992 0.000264 5 1 0 -0.000012 -1.525819 -0.000083 6 6 0 -1.228416 0.198593 -0.000202 7 1 0 -1.290633 1.270902 0.001113 8 1 0 -2.150116 -0.349589 -0.000413 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7992243 10.3366279 8.6962745 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.0015862497 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 0.9735 S= 0.6061 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=1317638. SCF Done: E(UHF) = -115.823039026 A.U. after 11 cycles Convg = 0.6786D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9753 S= 0.6069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9753, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000022350 0.000096856 0.000374156 2 1 0.000052888 0.000100816 0.000085270 3 1 0.000018527 0.000001987 0.000124608 4 6 0.000001105 -0.000240005 0.000003194 5 1 -0.000105761 -0.000160129 -0.000001711 6 6 -0.000046786 0.000115212 -0.000371943 7 1 0.000091850 0.000080143 -0.000089248 8 1 0.000010528 0.000005120 -0.000124326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374156 RMS 0.000140334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000612834 RMS 0.000195489 Search for a local minimum. Step number 14 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 9 8 11 10 12 13 14 DE= -5.98D-05 DEPred=-6.27D-05 R= 9.54D-01 SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.0454D-01 2.2396D-01 Trust test= 9.54D-01 RLast= 7.47D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.01763 0.01867 0.02413 0.03235 Eigenvalues --- 0.14305 0.16000 0.16000 0.16001 0.16476 Eigenvalues --- 0.20649 0.28519 0.36212 0.37214 0.37230 Eigenvalues --- 0.37230 0.37996 0.511281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.35185923D-06. DIIS coeffs: 0.78535 0.05731 0.15734 Iteration 1 RMS(Cart)= 0.00170067 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02978 -0.00012 -0.00003 -0.00025 -0.00028 2.02950 R2 2.02653 -0.00010 -0.00003 -0.00020 -0.00023 2.02630 R3 2.62506 -0.00061 -0.00095 -0.00015 -0.00110 2.62396 R4 2.03302 -0.00019 -0.00008 -0.00036 -0.00044 2.03258 R5 2.62507 -0.00061 -0.00094 -0.00017 -0.00110 2.62397 R6 2.02978 -0.00012 -0.00003 -0.00025 -0.00028 2.02950 R7 2.02654 -0.00010 -0.00003 -0.00020 -0.00023 2.02631 A1 2.04941 0.00010 0.00016 0.00039 0.00055 2.04996 A2 2.11449 -0.00006 -0.00025 -0.00013 -0.00037 2.11412 A3 2.11929 -0.00004 0.00008 -0.00027 -0.00019 2.11910 A4 2.05660 0.00009 -0.00004 0.00032 0.00028 2.05688 A5 2.17003 -0.00018 0.00007 -0.00066 -0.00058 2.16944 A6 2.05656 0.00009 -0.00004 0.00034 0.00030 2.05686 A7 2.11453 -0.00006 -0.00024 -0.00017 -0.00040 2.11413 A8 2.11926 -0.00004 0.00006 -0.00023 -0.00017 2.11909 A9 2.04939 0.00010 0.00016 0.00041 0.00057 2.04996 D1 3.14105 0.00001 0.00138 0.00198 0.00336 -3.13877 D2 0.00060 -0.00001 0.00016 0.00212 0.00229 0.00288 D3 -0.00123 0.00003 -0.00030 -0.00047 -0.00077 -0.00200 D4 3.14151 0.00000 -0.00151 -0.00033 -0.00184 3.13966 D5 -0.00223 0.00005 -0.00012 0.00526 0.00514 0.00291 D6 3.14097 0.00001 0.00122 -0.00273 -0.00150 3.13947 D7 3.14050 0.00002 -0.00134 0.00540 0.00407 -3.13862 D8 0.00052 -0.00002 0.00000 -0.00258 -0.00258 -0.00206 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.003947 0.001800 NO RMS Displacement 0.001701 0.001200 NO Predicted change in Energy=-1.143422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261155 0.938918 0.029901 2 1 0 -0.755181 -0.012687 -0.031631 3 1 0 -0.009813 1.425952 -0.891726 4 6 0 0.034274 1.516310 1.257658 5 1 0 0.527659 2.472069 1.257747 6 6 0 -0.265334 0.940868 2.485321 7 1 0 -0.754835 -0.013081 2.546708 8 1 0 -0.013824 1.427675 3.407023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073965 0.000000 3 H 1.072274 1.834399 0.000000 4 C 1.388542 2.150195 2.151734 0.000000 5 H 2.116692 3.079317 2.450198 1.075595 0.000000 6 C 2.455424 2.735739 3.421263 1.388544 2.116684 7 H 2.735753 2.578340 3.801145 2.150205 3.079316 8 H 3.421259 3.801131 4.298752 2.151730 2.450174 6 7 8 6 C 0.000000 7 H 1.073964 0.000000 8 H 1.072275 1.834398 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227713 0.198603 0.000587 2 1 0 -1.289161 1.270806 -0.002017 3 1 0 -2.149379 -0.349393 -0.000743 4 6 0 -0.000002 -0.450067 -0.000019 5 1 0 0.000007 -1.525662 0.000024 6 6 0 1.227712 0.198605 -0.000603 7 1 0 1.289175 1.270805 0.002061 8 1 0 2.149372 -0.349403 0.000888 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8010734 10.3483834 8.7046443 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.0257678286 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 1.1129 S= 0.6675 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=1317638. SCF Done: E(UHF) = -115.823039363 A.U. after 16 cycles Convg = 0.2324D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6066 = 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=0 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 -0.000198549 0.000104499 -0.000003087 2 1 0.000088511 -0.000038046 0.000008058 3 1 0.000059254 -0.000035857 0.000007171 4 6 0.000006518 0.000004585 0.000001733 5 1 -0.000009333 -0.000013028 -0.000001001 6 6 0.000207498 -0.000102241 0.000003563 7 1 -0.000085941 0.000051289 -0.000009062 8 1 -0.000067958 0.000028799 -0.000007374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207498 RMS 0.000074719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087958 RMS 0.000043702 Search for a local minimum. Step number 15 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 9 8 11 10 12 13 14 15 DE= -3.37D-07 DEPred=-1.14D-06 R= 2.94D-01 Trust test= 2.94D-01 RLast= 8.76D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00632 0.01772 0.01961 0.02580 0.03293 Eigenvalues --- 0.13526 0.15994 0.16000 0.16000 0.16327 Eigenvalues --- 0.20046 0.28518 0.35023 0.37207 0.37230 Eigenvalues --- 0.37230 0.37552 0.436671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.56964856D-07. DIIS coeffs: 0.16511 0.54247 0.07053 0.22188 Iteration 1 RMS(Cart)= 0.00227035 RMS(Int)= 0.00001361 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00001026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02950 -0.00001 0.00020 -0.00058 -0.00038 2.02912 R2 2.02630 -0.00001 0.00015 -0.00044 -0.00030 2.02601 R3 2.62396 -0.00001 -0.00037 -0.00047 -0.00084 2.62312 R4 2.03258 -0.00002 0.00027 -0.00085 -0.00058 2.03200 R5 2.62397 -0.00001 -0.00035 -0.00051 -0.00086 2.62311 R6 2.02950 -0.00001 0.00020 -0.00058 -0.00038 2.02912 R7 2.02631 -0.00001 0.00015 -0.00044 -0.00029 2.02601 A1 2.04996 0.00000 -0.00025 0.00095 0.00068 2.05064 A2 2.11412 -0.00001 -0.00002 -0.00034 -0.00039 2.11373 A3 2.11910 0.00001 0.00027 -0.00056 -0.00032 2.11878 A4 2.05688 0.00001 -0.00029 0.00077 0.00048 2.05736 A5 2.16944 -0.00002 0.00059 -0.00158 -0.00098 2.16846 A6 2.05686 0.00001 -0.00031 0.00081 0.00051 2.05737 A7 2.11413 -0.00001 0.00001 -0.00046 -0.00044 2.11369 A8 2.11909 0.00001 0.00023 -0.00050 -0.00026 2.11882 A9 2.04996 0.00001 -0.00026 0.00096 0.00071 2.05067 D1 -3.13877 -0.00008 -0.00067 -0.00628 -0.00694 3.13747 D2 0.00288 -0.00008 -0.00136 -0.00678 -0.00814 -0.00526 D3 -0.00200 0.00006 0.00044 0.00745 0.00789 0.00590 D4 3.13966 0.00006 -0.00025 0.00694 0.00669 -3.13683 D5 0.00291 -0.00009 -0.00435 0.00176 -0.00259 0.00032 D6 3.13947 0.00006 0.00323 0.00218 0.00542 -3.13830 D7 -3.13862 -0.00009 -0.00504 0.00125 -0.00379 3.14078 D8 -0.00206 0.00006 0.00254 0.00168 0.00422 0.00216 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006297 0.001800 NO RMS Displacement 0.002274 0.001200 NO Predicted change in Energy=-2.192019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264487 0.940596 0.030622 2 1 0 -0.753120 -0.013626 -0.029947 3 1 0 -0.009130 1.425264 -0.890967 4 6 0 0.034412 1.516649 1.257664 5 1 0 0.527846 2.472036 1.257731 6 6 0 -0.263537 0.939921 2.484611 7 1 0 -0.756164 -0.012257 2.544989 8 1 0 -0.014028 1.427441 3.406298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073765 0.000000 3 H 1.072118 1.834470 0.000000 4 C 1.388096 2.149393 2.151014 0.000000 5 H 2.116340 3.078556 2.449689 1.075287 0.000000 6 C 2.453989 2.733486 3.419767 1.388088 2.116340 7 H 2.733445 2.574939 3.798726 2.149365 3.078543 8 H 3.419787 3.798778 4.297269 2.151031 2.449724 6 7 8 6 C 0.000000 7 H 1.073764 0.000000 8 H 1.072119 1.834489 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226995 0.198698 -0.001307 2 1 0 -1.287493 1.270751 0.002383 3 1 0 -2.148620 -0.349046 0.002961 4 6 0 0.000004 -0.450364 0.000227 5 1 0 0.000000 -1.525651 0.000253 6 6 0 1.226994 0.198699 0.000431 7 1 0 1.287444 1.270760 -0.000335 8 1 0 2.148646 -0.349017 -0.001365 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7813729 10.3605868 8.7127848 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.0480030067 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 0.9745 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=1317638. SCF Done: E(UHF) = -115.823037665 A.U. after 10 cycles Convg = 0.5936D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9742 S= 0.6064 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9742, after 0.7589 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000471224 -0.000184588 -0.000276551 2 1 -0.000208334 -0.000042224 -0.000072559 3 1 -0.000158099 0.000061946 -0.000143150 4 6 -0.000129066 0.000065253 -0.000000480 5 1 0.000092436 0.000180222 0.000000260 6 6 -0.000089843 0.000100826 0.000275703 7 1 -0.000035328 -0.000131321 0.000076800 8 1 0.000057010 -0.000050115 0.000139977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471224 RMS 0.000163085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000483431 RMS 0.000179178 Search for a local minimum. Step number 16 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 9 8 11 10 12 13 14 15 16 DE= 1.70D-06 DEPred=-2.19D-06 R=-7.75D-01 Trust test=-7.75D-01 RLast= 1.72D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.01165 0.01773 0.02072 0.02683 0.03173 Eigenvalues --- 0.14053 0.15986 0.16000 0.16000 0.16169 Eigenvalues --- 0.20376 0.28518 0.35963 0.37165 0.37230 Eigenvalues --- 0.37230 0.37588 0.455371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.67755012D-06. DIIS coeffs: 0.25301 0.35075 0.33974 0.01740 0.03910 Iteration 1 RMS(Cart)= 0.00157594 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02912 0.00014 0.00039 -0.00003 0.00036 2.02948 R2 2.02601 0.00011 0.00030 -0.00003 0.00028 2.02628 R3 2.62312 0.00048 0.00081 0.00002 0.00084 2.62396 R4 2.03200 0.00020 0.00059 -0.00005 0.00054 2.03254 R5 2.62311 0.00048 0.00084 0.00001 0.00085 2.62396 R6 2.02912 0.00014 0.00039 -0.00002 0.00036 2.02948 R7 2.02601 0.00011 0.00030 -0.00003 0.00027 2.02628 A1 2.05064 -0.00010 -0.00068 0.00003 -0.00064 2.04999 A2 2.11373 0.00003 0.00038 -0.00005 0.00033 2.11405 A3 2.11878 0.00008 0.00033 0.00002 0.00036 2.11914 A4 2.05736 -0.00011 -0.00048 0.00003 -0.00044 2.05691 A5 2.16846 0.00022 0.00098 -0.00008 0.00090 2.16936 A6 2.05737 -0.00011 -0.00050 0.00005 -0.00046 2.05691 A7 2.11369 0.00003 0.00043 -0.00007 0.00036 2.11405 A8 2.11882 0.00007 0.00028 0.00003 0.00032 2.11914 A9 2.05067 -0.00011 -0.00071 0.00003 -0.00067 2.04999 D1 3.13747 0.00014 0.00414 -0.00003 0.00411 3.14158 D2 -0.00526 0.00015 0.00512 0.00013 0.00525 0.00000 D3 0.00590 -0.00016 -0.00573 -0.00020 -0.00593 -0.00003 D4 -3.13683 -0.00014 -0.00475 -0.00004 -0.00479 3.14156 D5 0.00032 0.00002 -0.00016 -0.00021 -0.00037 -0.00005 D6 -3.13830 -0.00007 -0.00322 -0.00004 -0.00327 -3.14157 D7 3.14078 0.00003 0.00082 -0.00005 0.00077 3.14154 D8 0.00216 -0.00005 -0.00225 0.00012 -0.00213 0.00003 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.004403 0.001800 NO RMS Displacement 0.001574 0.001200 NO Predicted change in Energy=-2.558475D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262157 0.939446 0.029931 2 1 0 -0.753890 -0.013343 -0.031481 3 1 0 -0.010082 1.426011 -0.891732 4 6 0 0.034347 1.516339 1.257660 5 1 0 0.527686 2.472097 1.257741 6 6 0 -0.264246 0.940324 2.485295 7 1 0 -0.756131 -0.012397 2.546549 8 1 0 -0.013735 1.427546 3.407036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073955 0.000000 3 H 1.072263 1.834399 0.000000 4 C 1.388538 2.150146 2.151748 0.000000 5 H 2.116692 3.079276 2.450249 1.075573 0.000000 6 C 2.455365 2.735578 3.421227 1.388537 2.116689 7 H 2.735578 2.578032 3.800971 2.150145 3.079273 8 H 3.421227 3.800972 4.298770 2.151747 2.450244 6 7 8 6 C 0.000000 7 H 1.073955 0.000000 8 H 1.072264 1.834400 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227683 -0.198609 -0.000003 2 1 0 -1.289017 -1.270812 -0.000014 3 1 0 -2.149385 0.349308 0.000029 4 6 0 0.000001 0.450107 -0.000001 5 1 0 0.000003 1.525680 0.000001 6 6 0 1.227682 -0.198610 -0.000007 7 1 0 1.289015 -1.270812 0.000035 8 1 0 2.149385 0.349307 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7984897 10.3489101 8.7049467 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.0264673535 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 1.2000 S= 0.7042 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=1317638. SCF Done: E(UHF) = -115.823040110 A.U. after 16 cycles Convg = 0.2489D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000577 0.000003828 0.000002183 2 1 -0.000000222 -0.000000330 0.000001481 3 1 0.000000438 -0.000000936 0.000001617 4 6 -0.000000814 -0.000004206 -0.000000303 5 1 -0.000000314 -0.000000496 -0.000000295 6 6 -0.000001325 0.000004674 -0.000001754 7 1 0.000001156 -0.000001306 -0.000001277 8 1 0.000000504 -0.000001227 -0.000001651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004674 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005903 RMS 0.000001945 Search for a local minimum. Step number 17 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 9 8 11 10 12 13 14 15 16 17 DE= -2.45D-06 DEPred=-2.56D-06 R= 9.56D-01 SS= 1.41D+00 RLast= 1.11D-02 DXNew= 2.5227D-01 3.3310D-02 Trust test= 9.56D-01 RLast= 1.11D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.01776 0.01880 0.02466 0.02977 0.03347 Eigenvalues --- 0.14349 0.15934 0.16000 0.16000 0.16064 Eigenvalues --- 0.20330 0.28517 0.36566 0.37195 0.37230 Eigenvalues --- 0.37230 0.38573 0.514661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.97205 0.01016 0.01837 -0.00062 0.00004 Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R2 2.02628 0.00000 0.00000 0.00000 0.00000 2.02628 R3 2.62396 -0.00001 -0.00001 0.00000 -0.00001 2.62395 R4 2.03254 0.00000 -0.00001 0.00000 0.00000 2.03254 R5 2.62396 -0.00001 -0.00001 0.00000 -0.00001 2.62395 R6 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R7 2.02628 0.00000 0.00000 0.00000 0.00000 2.02628 A1 2.04999 0.00000 0.00001 0.00000 0.00001 2.05000 A2 2.11405 0.00000 0.00000 -0.00001 -0.00001 2.11404 A3 2.11914 0.00000 0.00000 0.00001 0.00001 2.11915 A4 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 A5 2.16936 0.00000 -0.00001 0.00000 -0.00001 2.16935 A6 2.05691 0.00000 0.00000 0.00000 0.00001 2.05692 A7 2.11405 0.00000 0.00000 -0.00001 -0.00001 2.11404 A8 2.11914 0.00000 0.00000 0.00001 0.00001 2.11915 A9 2.04999 0.00000 0.00001 0.00000 0.00001 2.05000 D1 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D3 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 D4 3.14156 0.00000 0.00001 0.00002 0.00003 3.14159 D5 -0.00005 0.00000 0.00006 0.00000 0.00005 0.00000 D6 -3.14157 0.00000 -0.00001 -0.00002 -0.00002 -3.14159 D7 3.14154 0.00000 0.00005 0.00000 0.00005 -3.14159 D8 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-2.280949D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0723 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3885 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0756 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3885 -DE/DX = 0.0 ! ! 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) 117.4559 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1263 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4178 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8524 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.2953 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8522 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.1263 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.4178 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.456 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9994 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0003 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.002 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9983 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.0031 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -179.9987 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -180.0028 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262157 0.939446 0.029931 2 1 0 -0.753890 -0.013343 -0.031481 3 1 0 -0.010082 1.426011 -0.891732 4 6 0 0.034347 1.516339 1.257660 5 1 0 0.527686 2.472097 1.257741 6 6 0 -0.264246 0.940324 2.485295 7 1 0 -0.756131 -0.012397 2.546549 8 1 0 -0.013735 1.427546 3.407036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073955 0.000000 3 H 1.072263 1.834399 0.000000 4 C 1.388538 2.150146 2.151748 0.000000 5 H 2.116692 3.079276 2.450249 1.075573 0.000000 6 C 2.455365 2.735578 3.421227 1.388537 2.116689 7 H 2.735578 2.578032 3.800971 2.150145 3.079273 8 H 3.421227 3.800972 4.298770 2.151747 2.450244 6 7 8 6 C 0.000000 7 H 1.073955 0.000000 8 H 1.072264 1.834400 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227683 -0.198609 -0.000003 2 1 0 -1.289017 -1.270812 -0.000014 3 1 0 -2.149385 0.349308 0.000029 4 6 0 0.000001 0.450107 -0.000001 5 1 0 0.000003 1.525680 0.000001 6 6 0 1.227682 -0.198610 -0.000007 7 1 0 1.289015 -1.270812 0.000035 8 1 0 2.149385 0.349307 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7984897 10.3489101 8.7049467 ********************************************************************** 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 -- -11.17296 -11.17269 -11.16514 -1.07194 -0.94488 Alpha occ. eigenvalues -- -0.75874 -0.65682 -0.60321 -0.54000 -0.50762 Alpha occ. eigenvalues -- -0.46076 -0.33665 Alpha virt. eigenvalues -- 0.23152 0.28173 0.30866 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39117 0.53008 0.58432 0.87936 0.90295 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02666 1.08345 1.12329 Alpha virt. eigenvalues -- 1.12846 1.30906 1.34490 1.38285 1.41030 Alpha virt. eigenvalues -- 1.56117 1.60755 1.73849 1.82611 2.07170 Beta occ. eigenvalues -- -11.18025 -11.15335 -11.15309 -1.05744 -0.86917 Beta occ. eigenvalues -- -0.74873 -0.64758 -0.59270 -0.52854 -0.50413 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13006 0.27091 0.28822 0.31853 0.34897 Beta virt. eigenvalues -- 0.38797 0.39227 0.53164 0.59059 0.88562 Beta virt. eigenvalues -- 0.90774 1.00469 1.03561 1.09279 1.10780 Beta virt. eigenvalues -- 1.11226 1.13331 1.31476 1.35480 1.38390 Beta virt. eigenvalues -- 1.41728 1.56675 1.61111 1.74687 1.86435 Beta virt. eigenvalues -- 2.06955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343578 0.392800 0.389377 0.386977 -0.036108 -0.089416 2 H 0.392800 0.465835 -0.020254 -0.051644 0.001809 0.001490 3 H 0.389377 -0.020254 0.463686 -0.045916 -0.001180 0.002233 4 C 0.386977 -0.051644 -0.045916 5.309726 0.398686 0.386977 5 H -0.036108 0.001809 -0.001180 0.398686 0.444023 -0.036108 6 C -0.089416 0.001490 0.002233 0.386977 -0.036108 5.343578 7 H 0.001490 0.001594 0.000019 -0.051644 0.001809 0.392801 8 H 0.002233 0.000019 -0.000043 -0.045916 -0.001180 0.389377 7 8 1 C 0.001490 0.002233 2 H 0.001594 0.000019 3 H 0.000019 -0.000043 4 C -0.051644 -0.045916 5 H 0.001809 -0.001180 6 C 0.392801 0.389377 7 H 0.465835 -0.020253 8 H -0.020253 0.463686 Mulliken atomic charges: 1 1 C -0.390931 2 H 0.208350 3 H 0.212078 4 C -0.287245 5 H 0.228251 6 C -0.390931 7 H 0.208350 8 H 0.212078 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029497 4 C -0.058994 6 C 0.029497 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159775 -0.018445 -0.018092 -0.008404 -0.004158 -0.030213 2 H -0.018445 -0.072380 0.002513 0.002703 -0.000001 0.000024 3 H -0.018092 0.002513 -0.074774 0.002571 0.000210 -0.000020 4 C -0.008404 0.002703 0.002571 -0.881519 0.015426 -0.008404 5 H -0.004158 -0.000001 0.000210 0.015426 0.050415 -0.004158 6 C -0.030213 0.000024 -0.000020 -0.008404 -0.004158 1.159773 7 H 0.000024 -0.000069 -0.000010 0.002703 -0.000001 -0.018445 8 H -0.000020 -0.000010 0.000005 0.002571 0.000210 -0.018092 7 8 1 C 0.000024 -0.000020 2 H -0.000069 -0.000010 3 H -0.000010 0.000005 4 C 0.002703 0.002571 5 H -0.000001 0.000210 6 C -0.018445 -0.018092 7 H -0.072380 0.002513 8 H 0.002513 -0.074774 Mulliken atomic spin densities: 1 1 C 1.080467 2 H -0.085664 3 H -0.087597 4 C -0.872352 5 H 0.057943 6 C 1.080465 7 H -0.085664 8 H -0.087597 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0292 Z= 0.0001 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7681 YY= -17.6636 ZZ= -22.3676 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4984 YY= 1.6029 ZZ= -3.1012 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4367 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.9623 XXZ= 0.0003 XZZ= 0.0000 YZZ= 0.0199 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9587 YYYY= -45.4746 ZZZZ= -23.3132 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6767 XXZZ= -35.6059 YYZZ= -13.2324 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 6.502646735349D+01 E-N=-5.939314558100D+02 KE= 1.727143880960D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18468 207.61488 74.08215 69.25287 2 H(1) -0.02146 -95.93820 -34.23313 -32.00154 3 H(1) -0.02193 -98.03774 -34.98230 -32.70187 4 C(13) -0.16277 -182.98407 -65.29327 -61.03692 5 H(1) 0.01482 66.25689 23.64211 22.10092 6 C(13) 0.18468 207.61438 74.08197 69.25270 7 H(1) -0.02146 -95.93799 -34.23306 -32.00147 8 H(1) -0.02193 -98.03760 -34.98225 -32.70182 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367585 -0.365510 0.733095 2 Atom -0.055477 0.067068 -0.011591 3 Atom 0.032173 -0.022625 -0.009548 4 Atom 0.260062 0.218568 -0.478629 5 Atom 0.042090 -0.037914 -0.004176 6 Atom -0.367584 -0.365509 0.733094 7 Atom -0.055477 0.067068 -0.011590 8 Atom 0.032173 -0.022625 -0.009547 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014906 0.000017 -0.000019 2 Atom 0.003677 0.000001 0.000000 3 Atom -0.063092 -0.000003 0.000001 4 Atom 0.000000 -0.000002 0.000002 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.014906 -0.000014 0.000019 7 Atom -0.003677 0.000000 -0.000004 8 Atom 0.063092 0.000002 0.000002 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.192 -18.267 -17.076 0.7312 0.6821 0.0000 1 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 -0.6821 0.7312 0.0000 Bcc 0.7331 98.374 35.102 32.814 0.0000 0.0000 1.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 -0.0300 0.0000 2 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.843 12.790 11.956 0.0300 0.9996 0.0000 Baa -0.0640 -34.153 -12.187 -11.392 0.5485 0.8362 0.0000 3 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8362 -0.5485 0.0000 Baa -0.4786 -64.227 -22.918 -21.424 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2186 29.330 10.466 9.783 0.0000 1.0000 0.0000 Bcc 0.2601 34.898 12.452 11.641 1.0000 0.0000 0.0000 Baa -0.0379 -20.229 -7.218 -6.748 0.0000 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 22.457 8.013 7.491 1.0000 0.0000 0.0000 Baa -0.3815 -51.192 -18.267 -17.076 0.7312 -0.6821 0.0000 6 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 0.6821 0.7312 0.0000 Bcc 0.7331 98.374 35.102 32.814 0.0000 0.0000 1.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 0.0300 0.0000 7 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.843 12.790 11.956 -0.0300 0.9996 0.0000 Baa -0.0640 -34.153 -12.187 -11.392 -0.5485 0.8362 0.0000 8 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8362 0.5485 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CH-LAPTOP-11|FOpt|UHF|3-21G|C3H5(2)|GGR07|12-Dec-2009|0||# op t hf/3-21g geom=connectivity||allylfragment_opt1||0,2|C,-0.262156767,0 .9394463435,0.0299309249|H,-0.7538899313,-0.0133426241,-0.0314809735|H ,-0.0100819686,1.426011106,-0.8917315724|C,0.0343465912,1.5163388104,1 .2576604602|H,0.5276860753,2.4720968172,1.2577407226|C,-0.264246477,0. 9403239971,2.4852945045|H,-0.7561311032,-0.0123965114,2.5465494842|H,- 0.0137351194,1.4275457213,3.4070364296||Version=IA32W-G09RevA.02|State =2-A|HF=-115.8230401|S2=0.97465|S2-1=0.|S2A=0.758973|RMSD=2.489e-009|R MSF=1.831e-006|Dipole=0.0052385,0.0102068,0.0000008|Quadrupole=-1.5698 716,0.4558825,1.113989,1.4254644,-0.002821,0.0014678|PG=C01 [X(C3H5)]| |@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 19:16:52 2009.