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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Allyl Fragment\allyl_fragment_3 21G.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- allyl_fragment_321G ------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -3.69409 1.20716 -0.21115 H -3.19193 1.91685 -0.8349 H -4.70159 1.38758 0.10077 C -3.03224 0.04137 0.19727 H -3.5344 -0.66832 0.82102 C -1.7127 -0.19493 -0.21126 H -1.20736 -1.08503 0.10058 H -1.21054 0.51476 -0.83502 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) 1.4014 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.4014 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.9998 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.0002 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.0002 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.9998 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 -3.694091 1.207160 -0.211150 2 1 0 -3.191929 1.916851 -0.834905 3 1 0 -4.701592 1.387576 0.100769 4 6 0 -3.032241 0.041368 0.197269 5 1 0 -3.534403 -0.668323 0.821025 6 6 0 -1.712698 -0.194926 -0.211257 7 1 0 -1.207359 -1.085032 0.100582 8 1 0 -1.210536 0.514764 -0.835015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.401400 2.146700 2.146700 0.000000 5 H 2.146700 3.089097 2.471400 1.070000 0.000000 6 C 2.427296 2.652671 3.396345 1.401400 2.146700 7 H 3.396345 3.718193 4.280590 2.146700 2.471400 8 H 2.652671 2.427296 3.718193 2.146700 3.089097 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 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 1.213648 -0.213257 0.000000 2 1 0 1.213648 -1.283257 0.000001 3 1 0 2.140295 0.321743 0.000000 4 6 0 0.000000 0.487443 0.000000 5 1 0 0.000000 1.557443 -0.000001 6 6 0 -1.213648 -0.213257 0.000000 7 1 0 -2.140295 0.321743 0.000003 8 1 0 -1.213648 -1.283257 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 50.9864641 10.6277114 8.7945578 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9787912978 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 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=1317702. SCF Done: E(UHF) = -115.821615022 A.U. after 14 cycles Convg = 0.7144D-08 -V/T = 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9878 S= 0.6126 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9878, after 0.7599 ********************************************************************** 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 -- -11.17228 -11.17201 -11.16607 -1.07028 -0.94005 Alpha occ. eigenvalues -- -0.75926 -0.65758 -0.59960 -0.53223 -0.51860 Alpha occ. eigenvalues -- -0.45794 -0.33557 Alpha virt. eigenvalues -- 0.22766 0.28371 0.30494 0.33245 0.38253 Alpha virt. eigenvalues -- 0.38902 0.52227 0.57158 0.89341 0.90415 Alpha virt. eigenvalues -- 0.94398 1.00562 1.01803 1.07554 1.12034 Alpha virt. eigenvalues -- 1.12651 1.31294 1.34866 1.38615 1.40661 Alpha virt. eigenvalues -- 1.58549 1.60203 1.74057 1.83463 2.06279 Beta occ. eigenvalues -- -11.18152 -11.15247 -11.15219 -1.05535 -0.86344 Beta occ. eigenvalues -- -0.75169 -0.64701 -0.58856 -0.52156 -0.51518 Beta occ. eigenvalues -- -0.40511 Beta virt. eigenvalues -- 0.13415 0.26415 0.29181 0.31263 0.35231 Beta virt. eigenvalues -- 0.39048 0.39298 0.52346 0.57738 0.89914 Beta virt. eigenvalues -- 0.90909 1.00678 1.02796 1.08306 1.10342 Beta virt. eigenvalues -- 1.11436 1.13168 1.31755 1.35933 1.38788 Beta virt. eigenvalues -- 1.41334 1.59177 1.60462 1.75137 1.87385 Beta virt. eigenvalues -- 2.05875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.356356 0.394557 0.388540 0.382418 -0.032004 -0.101451 2 H 0.394557 0.460310 -0.018117 -0.051895 0.001578 0.001257 3 H 0.388540 -0.018117 0.464379 -0.047433 -0.000882 0.002636 4 C 0.382418 -0.051895 -0.047433 5.324261 0.398856 0.382418 5 H -0.032004 0.001578 -0.000882 0.398856 0.432681 -0.032004 6 C -0.101451 0.001257 0.002636 0.382418 -0.032004 5.356356 7 H 0.002636 0.000037 -0.000049 -0.047433 -0.000882 0.388540 8 H 0.001257 0.001748 0.000037 -0.051895 0.001578 0.394557 7 8 1 C 0.002636 0.001257 2 H 0.000037 0.001748 3 H -0.000049 0.000037 4 C -0.047433 -0.051895 5 H -0.000882 0.001578 6 C 0.388540 0.394557 7 H 0.464379 -0.018117 8 H -0.018117 0.460310 Mulliken atomic charges: 1 1 C -0.392309 2 H 0.210526 3 H 0.210891 4 C -0.289296 5 H 0.231080 6 C -0.392309 7 H 0.210891 8 H 0.210526 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029108 4 C -0.058216 6 C 0.029108 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.170164 -0.018984 -0.018328 -0.007121 -0.003532 -0.033356 2 H -0.018984 -0.072776 0.002239 0.002800 -0.000011 0.000129 3 H -0.018328 0.002239 -0.075297 0.003066 0.000189 -0.000011 4 C -0.007121 0.002800 0.003066 -0.899454 0.015215 -0.007121 5 H -0.003532 -0.000011 0.000189 0.015215 0.049863 -0.003532 6 C -0.033356 0.000129 -0.000011 -0.007121 -0.003532 1.170164 7 H -0.000011 -0.000017 0.000005 0.003066 0.000189 -0.018328 8 H 0.000129 0.000003 -0.000017 0.002800 -0.000011 -0.018984 7 8 1 C -0.000011 0.000129 2 H -0.000017 0.000003 3 H 0.000005 -0.000017 4 C 0.003066 0.002800 5 H 0.000189 -0.000011 6 C -0.018328 -0.018984 7 H -0.075297 0.002239 8 H 0.002239 -0.072776 Mulliken atomic spin densities: 1 1 C 1.088961 2 H -0.086617 3 H -0.088154 4 C -0.886750 5 H 0.058368 6 C 1.088961 7 H -0.088154 8 H -0.086617 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 177.6247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0435 Z= 0.0000 Tot= 0.0435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0592 YY= -17.4629 ZZ= -22.4025 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2490 YY= 1.8453 ZZ= -3.0943 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.3372 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.1684 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0226 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.3451 YYYY= -46.3977 ZZZZ= -23.3770 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.7143 XXZZ= -34.9089 YYZZ= -13.5450 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.497879129776D+01 E-N=-5.937771041522D+02 KE= 1.726839150083D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18721 210.46153 75.09791 70.20241 2 H(1) -0.02180 -97.42611 -34.76406 -32.49785 3 H(1) -0.02204 -98.53468 -35.15962 -32.86763 4 C(13) -0.16671 -187.41369 -66.87386 -62.51448 5 H(1) 0.01502 67.15857 23.96385 22.40169 6 C(13) 0.18721 210.46153 75.09791 70.20241 7 H(1) -0.02204 -98.53468 -35.15962 -32.86763 8 H(1) -0.02180 -97.42611 -34.76406 -32.49785 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.366508 -0.372191 0.738699 2 Atom -0.055425 0.067271 -0.011845 3 Atom 0.033659 -0.024183 -0.009476 4 Atom 0.256226 0.231979 -0.488204 5 Atom 0.042377 -0.038764 -0.003612 6 Atom -0.366508 -0.372191 0.738699 7 Atom 0.033659 -0.024183 -0.009476 8 Atom -0.055425 0.067271 -0.011845 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.013490 0.000000 0.000001 2 Atom 0.003749 0.000000 0.000000 3 Atom 0.063748 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom -0.013490 0.000002 -0.000002 7 Atom -0.063748 0.000000 0.000000 8 Atom -0.003749 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3831 -51.413 -18.345 -17.150 -0.6300 0.7766 0.0000 1 C(13) Bbb -0.3556 -47.713 -17.025 -15.915 0.7766 0.6300 0.0000 Bcc 0.7387 99.126 35.371 33.065 0.0000 0.0000 1.0000 Baa -0.0555 -29.633 -10.574 -9.885 0.9995 -0.0305 0.0000 2 H(1) Bbb -0.0118 -6.320 -2.255 -2.108 0.0000 0.0000 1.0000 Bcc 0.0674 35.953 12.829 11.993 0.0305 0.9995 0.0000 Baa -0.0653 -34.821 -12.425 -11.615 -0.5417 0.8406 0.0000 3 H(1) Bbb -0.0095 -5.056 -1.804 -1.687 0.0000 0.0000 1.0000 Bcc 0.0747 39.878 14.229 13.302 0.8406 0.5417 0.0000 Baa -0.4882 -65.512 -23.376 -21.853 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2320 31.129 11.108 10.384 0.0000 1.0000 0.0000 Bcc 0.2562 34.383 12.269 11.469 1.0000 0.0000 0.0000 Baa -0.0388 -20.683 -7.380 -6.899 0.0000 1.0000 0.0000 5 H(1) Bbb -0.0036 -1.927 -0.688 -0.643 0.0000 0.0000 1.0000 Bcc 0.0424 22.610 8.068 7.542 1.0000 0.0000 0.0000 Baa -0.3831 -51.413 -18.345 -17.150 0.6300 0.7766 0.0000 6 C(13) Bbb -0.3556 -47.713 -17.025 -15.915 0.7766 -0.6300 0.0000 Bcc 0.7387 99.126 35.371 33.065 0.0000 0.0000 1.0000 Baa -0.0653 -34.821 -12.425 -11.615 0.5417 0.8406 0.0000 7 H(1) Bbb -0.0095 -5.056 -1.804 -1.687 0.0000 0.0000 1.0000 Bcc 0.0747 39.878 14.229 13.302 0.8406 -0.5417 0.0000 Baa -0.0555 -29.633 -10.574 -9.885 0.9995 0.0305 0.0000 8 H(1) Bbb -0.0118 -6.320 -2.255 -2.108 0.0000 0.0000 1.0000 Bcc 0.0674 35.953 12.829 11.993 -0.0305 0.9995 0.0000 --------------------------------------------------------------------------------- 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 -0.001515952 -0.016102531 0.010058573 2 1 -0.001634303 0.003029315 -0.001096744 3 1 -0.001729119 0.004397350 -0.001858594 4 6 0.012521149 0.017695772 -0.015553023 5 1 -0.001083895 -0.001531837 0.001346415 6 6 -0.014680258 -0.006787094 0.010059327 7 1 0.004721961 -0.000167657 -0.001859005 8 1 0.003400418 -0.000533318 -0.001096948 ------------------------------------------------------------------- Cartesian Forces: Max 0.017695772 RMS 0.007959120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015494611 RMS 0.004878869 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 RFO step: Lambda=-2.46533329D-03 EMin= 2.07023641D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04209137 RMS(Int)= 0.00068549 Iteration 2 RMS(Cart)= 0.00089940 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00188 0.00000 0.00502 0.00502 2.02703 R2 2.02201 0.00183 0.00000 0.00488 0.00488 2.02688 R3 2.64826 -0.00698 0.00000 -0.01530 -0.01530 2.63296 R4 2.02201 0.00231 0.00000 0.00616 0.00616 2.02817 R5 2.64826 -0.00698 0.00000 -0.01530 -0.01530 2.63296 R6 2.02201 0.00183 0.00000 0.00488 0.00488 2.02688 R7 2.02201 0.00188 0.00000 0.00502 0.00502 2.02703 A1 2.09440 -0.00527 0.00000 -0.03245 -0.03245 2.06195 A2 2.09440 0.00096 0.00000 0.00594 0.00594 2.10033 A3 2.09440 0.00431 0.00000 0.02651 0.02651 2.12091 A4 2.09440 -0.00775 0.00000 -0.03482 -0.03482 2.05957 A5 2.09440 0.01549 0.00000 0.06965 0.06965 2.16404 A6 2.09440 -0.00775 0.00000 -0.03482 -0.03482 2.05957 A7 2.09440 0.00431 0.00000 0.02651 0.02651 2.12091 A8 2.09440 0.00096 0.00000 0.00594 0.00594 2.10033 A9 2.09440 -0.00527 0.00000 -0.03245 -0.03245 2.06195 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015495 0.000450 NO RMS Force 0.004879 0.000300 NO Maximum Displacement 0.099672 0.001800 NO RMS Displacement 0.041713 0.001200 NO Predicted change in Energy=-1.246794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.711984 1.210459 -0.205666 2 1 0 -3.244673 1.946569 -0.830449 3 1 0 -4.721865 1.383606 0.111496 4 6 0 -3.014840 0.065960 0.175655 5 1 0 -3.518532 -0.645894 0.801312 6 6 0 -1.703634 -0.210703 -0.205775 7 1 0 -1.204358 -1.105473 0.111306 8 1 0 -1.164963 0.474912 -0.830562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072657 0.000000 3 H 1.072581 1.840186 0.000000 4 C 1.393303 2.145171 2.157369 0.000000 5 H 2.120725 3.075469 2.458196 1.073261 0.000000 6 C 2.460320 2.723755 3.428148 1.393303 2.120725 7 H 3.428148 3.790085 4.309103 2.157369 2.458196 8 H 2.723755 2.547738 3.790085 2.145171 3.075469 6 7 8 6 C 0.000000 7 H 1.072581 0.000000 8 H 1.072657 1.840186 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 1.230160 -0.199880 0.000000 2 1 0 1.273869 -1.271646 0.000000 3 1 0 2.154551 0.344115 0.000000 4 6 0 0.000000 0.454337 0.000000 5 1 0 0.000000 1.527598 0.000000 6 6 0 -1.230160 -0.199880 0.000000 7 1 0 -2.154551 0.344115 0.000001 8 1 0 -1.273869 -1.271646 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.4395256 10.3250777 8.6790052 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9287054452 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 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 = 0.9849 S= 0.6112 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.822956389 A.U. after 12 cycles Convg = 0.1756D-08 -V/T = 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9794 S= 0.6088 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9794, after 0.7593 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 0.002896435 -0.004722749 0.001565331 2 1 -0.000860604 0.001510750 -0.000528061 3 1 0.000484569 0.000255493 -0.000350461 4 6 0.001860089 0.002628809 -0.002310498 5 1 -0.000753953 -0.001065540 0.000936534 6 6 -0.005417205 0.001160220 0.001565805 7 1 0.000079701 0.000541973 -0.000350457 8 1 0.001710968 -0.000308956 -0.000528193 ------------------------------------------------------------------- Cartesian Forces: Max 0.005417205 RMS 0.001958181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003877617 RMS 0.001379314 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= -1.34D-03 DEPred=-1.25D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.2119D-01 Trust test= 1.08D+00 RLast= 1.07D-01 DXMaxT set to 3.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.13974 0.16000 0.16000 0.16000 0.16658 Eigenvalues --- 0.23153 0.36807 0.37230 0.37230 0.37230 Eigenvalues --- 0.37614 0.43350 0.45389 RFO step: Lambda=-1.50454917D-04 EMin= 2.07023641D-02 Quartic linear search produced a step of 0.11201. Iteration 1 RMS(Cart)= 0.00921419 RMS(Int)= 0.00007525 Iteration 2 RMS(Cart)= 0.00006580 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02703 0.00097 0.00056 0.00265 0.00321 2.03024 R2 2.02688 -0.00052 0.00055 -0.00179 -0.00124 2.02564 R3 2.63296 -0.00388 -0.00171 -0.00873 -0.01045 2.62251 R4 2.02817 0.00161 0.00069 0.00449 0.00518 2.03335 R5 2.63296 -0.00388 -0.00171 -0.00873 -0.01045 2.62251 R6 2.02688 -0.00052 0.00055 -0.00179 -0.00124 2.02564 R7 2.02703 0.00097 0.00056 0.00265 0.00321 2.03024 A1 2.06195 -0.00130 -0.00363 -0.00750 -0.01113 2.05082 A2 2.10033 0.00181 0.00066 0.01230 0.01296 2.11329 A3 2.12091 -0.00051 0.00297 -0.00480 -0.00183 2.11908 A4 2.05957 -0.00013 -0.00390 0.00101 -0.00289 2.05668 A5 2.16404 0.00027 0.00780 -0.00203 0.00577 2.16982 A6 2.05957 -0.00013 -0.00390 0.00101 -0.00289 2.05668 A7 2.12091 -0.00051 0.00297 -0.00480 -0.00183 2.11908 A8 2.10033 0.00181 0.00066 0.01230 0.01296 2.11329 A9 2.06195 -0.00130 -0.00363 -0.00750 -0.01113 2.05082 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.003878 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.022113 0.001800 NO RMS Displacement 0.009218 0.001200 NO Predicted change in Energy=-8.791616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.709720 1.208455 -0.205431 2 1 0 -3.255940 1.955003 -0.830719 3 1 0 -4.718921 1.377124 0.114073 4 6 0 -3.012150 0.069762 0.172314 5 1 0 -3.517129 -0.643911 0.799570 6 6 0 -1.706277 -0.209234 -0.205539 7 1 0 -1.211450 -1.104854 0.113883 8 1 0 -1.153261 0.467093 -0.830833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074354 0.000000 3 H 1.071923 1.834909 0.000000 4 C 1.387774 2.149335 2.150734 0.000000 5 H 2.116217 3.079028 2.449243 1.076003 0.000000 6 C 2.454308 2.734269 3.419753 1.387774 2.116217 7 H 3.419753 3.799333 4.296809 2.150734 2.449243 8 H 2.734269 2.575875 3.799333 2.149335 3.079028 6 7 8 6 C 0.000000 7 H 1.071923 0.000000 8 H 1.074354 1.834909 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 1.227154 -0.198406 0.000000 2 1 0 1.287938 -1.271039 0.000000 3 1 0 2.148404 0.349605 0.000000 4 6 0 0.000000 0.449676 0.000000 5 1 0 0.000000 1.525679 0.000000 6 6 0 -1.227154 -0.198406 0.000000 7 1 0 -2.148404 0.349605 0.000000 8 1 0 -1.287938 -1.271039 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8283573 10.3585010 8.7124861 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0488982069 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 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 = 0.9778 S= 0.6081 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=1317702. SCF Done: E(UHF) = -115.823038394 A.U. after 11 cycles Convg = 0.4642D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9739 S= 0.6063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9739, 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 0.000109019 0.000629030 -0.000413566 2 1 -0.000218548 -0.000133280 0.000168635 3 1 -0.000226650 0.000111316 0.000028746 4 6 -0.000478741 -0.000676591 0.000594670 5 1 0.000130609 0.000184586 -0.000162242 6 6 0.000556900 0.000312093 -0.000413595 7 1 0.000180382 -0.000176706 0.000028729 8 1 -0.000052971 -0.000250450 0.000168623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676591 RMS 0.000328656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000725935 RMS 0.000247291 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.20D-05 DEPred=-8.79D-05 R= 9.33D-01 SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.4017D-01 9.0464D-02 Trust test= 9.33D-01 RLast= 3.02D-02 DXMaxT set to 3.21D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12781 0.16000 0.16000 0.16000 0.16662 Eigenvalues --- 0.23430 0.37037 0.37230 0.37230 0.37251 Eigenvalues --- 0.38071 0.45389 0.48561 RFO step: Lambda=-2.38946851D-06 EMin= 2.07023641D-02 Quartic linear search produced a step of -0.07085. Iteration 1 RMS(Cart)= 0.00091902 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03024 -0.00028 -0.00023 -0.00047 -0.00070 2.02953 R2 2.02564 0.00024 0.00009 0.00048 0.00057 2.02621 R3 2.62251 0.00073 0.00074 0.00072 0.00146 2.62398 R4 2.03335 -0.00028 -0.00037 -0.00031 -0.00068 2.03267 R5 2.62251 0.00073 0.00074 0.00072 0.00146 2.62398 R6 2.02564 0.00024 0.00009 0.00048 0.00057 2.02621 R7 2.03024 -0.00028 -0.00023 -0.00047 -0.00070 2.02953 A1 2.05082 -0.00014 0.00079 -0.00156 -0.00077 2.05005 A2 2.11329 0.00010 -0.00092 0.00159 0.00067 2.11396 A3 2.11908 0.00004 0.00013 -0.00003 0.00010 2.11917 A4 2.05668 0.00001 0.00020 -0.00007 0.00014 2.05682 A5 2.16982 -0.00002 -0.00041 0.00013 -0.00028 2.16954 A6 2.05668 0.00001 0.00020 -0.00007 0.00014 2.05682 A7 2.11908 0.00004 0.00013 -0.00003 0.00010 2.11917 A8 2.11329 0.00010 -0.00092 0.00159 0.00067 2.11396 A9 2.05082 -0.00014 0.00079 -0.00156 -0.00077 2.05005 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.001971 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-1.674318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.710124 1.208913 -0.205532 2 1 0 -3.256983 1.955512 -0.830585 3 1 0 -4.719614 1.377849 0.113935 4 6 0 -3.012319 0.069523 0.172524 5 1 0 -3.517130 -0.643911 0.799570 6 6 0 -1.705710 -0.209463 -0.205640 7 1 0 -1.210536 -1.105266 0.113745 8 1 0 -1.152434 0.466279 -0.830699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072226 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116703 3.079299 2.450220 1.075644 0.000000 6 C 2.455497 2.735712 3.421301 1.388549 2.116703 7 H 3.421301 3.801061 4.298777 2.151745 2.450220 8 H 2.735712 2.578166 3.801061 2.150126 3.079299 6 7 8 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 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 1.227749 -0.198582 0.000000 2 1 0 1.289083 -1.270812 0.000000 3 1 0 2.149389 0.349366 0.000000 4 6 0 0.000000 0.450033 0.000000 5 1 0 0.000000 1.525676 0.000000 6 6 0 -1.227749 -0.198582 0.000000 7 1 0 -2.149389 0.349366 0.000000 8 1 0 -1.289083 -1.270812 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8044248 10.3480014 8.7044535 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0255329300 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 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 = 0.9741 S= 0.6064 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=1317702. SCF Done: E(UHF) = -115.823040097 A.U. after 10 cycles Convg = 0.1343D-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 0.000070826 -0.000002029 -0.000028168 2 1 -0.000014565 -0.000008424 0.000010971 3 1 -0.000022039 0.000002516 0.000007661 4 6 -0.000037786 -0.000053402 0.000046936 5 1 0.000022434 0.000031705 -0.000027867 6 6 -0.000025479 0.000066118 -0.000028163 7 1 0.000009706 -0.000019947 0.000007660 8 1 -0.000003098 -0.000016539 0.000010969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070826 RMS 0.000030485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047802 RMS 0.000017880 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.70D-06 DEPred=-1.67D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 2.93D-03 DXNew= 5.4017D-01 8.8022D-03 Trust test= 1.02D+00 RLast= 2.93D-03 DXMaxT set to 3.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12808 0.16000 0.16000 0.16000 0.16641 Eigenvalues --- 0.22800 0.36727 0.37095 0.37230 0.37230 Eigenvalues --- 0.37308 0.45389 0.51088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.38344995D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01860 -0.01860 Iteration 1 RMS(Cart)= 0.00007008 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02953 -0.00002 -0.00001 -0.00004 -0.00006 2.02948 R2 2.02621 0.00002 0.00001 0.00006 0.00007 2.02628 R3 2.62398 -0.00002 0.00003 -0.00006 -0.00003 2.62395 R4 2.03267 -0.00005 -0.00001 -0.00013 -0.00014 2.03253 R5 2.62398 -0.00002 0.00003 -0.00006 -0.00003 2.62395 R6 2.02621 0.00002 0.00001 0.00006 0.00007 2.02628 R7 2.02953 -0.00002 -0.00001 -0.00004 -0.00006 2.02948 A1 2.05005 0.00000 -0.00001 -0.00002 -0.00004 2.05001 A2 2.11396 0.00001 0.00001 0.00006 0.00007 2.11403 A3 2.11917 -0.00001 0.00000 -0.00004 -0.00003 2.11914 A4 2.05682 0.00002 0.00000 0.00008 0.00008 2.05691 A5 2.16954 -0.00004 -0.00001 -0.00016 -0.00016 2.16937 A6 2.05682 0.00002 0.00000 0.00008 0.00008 2.05691 A7 2.11917 -0.00001 0.00000 -0.00004 -0.00003 2.11914 A8 2.11396 0.00001 0.00001 0.00006 0.00007 2.11403 A9 2.05005 0.00000 -0.00001 -0.00002 -0.00004 2.05001 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.277266D-08 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) 1.0722 -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) 1.0722 -DE/DX = 0.0 ! ! R7 R(6,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4591 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1212 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4197 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8473 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.3054 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8473 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.4197 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.1212 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4591 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.710124 1.208913 -0.205532 2 1 0 -3.256983 1.955512 -0.830585 3 1 0 -4.719614 1.377849 0.113935 4 6 0 -3.012319 0.069523 0.172524 5 1 0 -3.517130 -0.643911 0.799570 6 6 0 -1.705710 -0.209463 -0.205640 7 1 0 -1.210536 -1.105266 0.113745 8 1 0 -1.152434 0.466279 -0.830699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072226 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116703 3.079299 2.450220 1.075644 0.000000 6 C 2.455497 2.735712 3.421301 1.388549 2.116703 7 H 3.421301 3.801061 4.298777 2.151745 2.450220 8 H 2.735712 2.578166 3.801061 2.150126 3.079299 6 7 8 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 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 1.227749 -0.198582 0.000000 2 1 0 1.289083 -1.270812 0.000000 3 1 0 2.149389 0.349366 0.000000 4 6 0 0.000000 0.450033 0.000000 5 1 0 0.000000 1.525676 0.000000 6 6 0 -1.227749 -0.198582 0.000000 7 1 0 -2.149389 0.349366 0.000000 8 1 0 -1.289083 -1.270812 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8044248 10.3480014 8.7044535 ********************************************************************** 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 -11.17270 -11.16515 -1.07193 -0.94489 Alpha occ. eigenvalues -- -0.75872 -0.65683 -0.60320 -0.54003 -0.50758 Alpha occ. eigenvalues -- -0.46075 -0.33666 Alpha virt. eigenvalues -- 0.23153 0.28172 0.30866 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39117 0.53009 0.58432 0.87934 0.90296 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02665 1.08344 1.12330 Alpha virt. eigenvalues -- 1.12845 1.30906 1.34491 1.38279 1.41030 Alpha virt. eigenvalues -- 1.56115 1.60759 1.73850 1.82609 2.07174 Beta occ. eigenvalues -- -11.18026 -11.15336 -11.15310 -1.05743 -0.86918 Beta occ. eigenvalues -- -0.74871 -0.64758 -0.59269 -0.52857 -0.50410 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13005 0.27091 0.28821 0.31853 0.34897 Beta virt. eigenvalues -- 0.38797 0.39227 0.53164 0.59059 0.88560 Beta virt. eigenvalues -- 0.90775 1.00469 1.03560 1.09279 1.10781 Beta virt. eigenvalues -- 1.11226 1.13331 1.31475 1.35480 1.38384 Beta virt. eigenvalues -- 1.41728 1.56673 1.61115 1.74687 1.86432 Beta virt. eigenvalues -- 2.06959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343561 0.392795 0.389382 0.386976 -0.036118 -0.089375 2 H 0.392795 0.465852 -0.020250 -0.051653 0.001809 0.001490 3 H 0.389382 -0.020250 0.463655 -0.045913 -0.001180 0.002232 4 C 0.386976 -0.051653 -0.045913 5.309722 0.398676 0.386976 5 H -0.036118 0.001809 -0.001180 0.398676 0.444078 -0.036118 6 C -0.089375 0.001490 0.002232 0.386976 -0.036118 5.343561 7 H 0.002232 0.000019 -0.000043 -0.045913 -0.001180 0.389382 8 H 0.001490 0.001594 0.000019 -0.051653 0.001809 0.392795 7 8 1 C 0.002232 0.001490 2 H 0.000019 0.001594 3 H -0.000043 0.000019 4 C -0.045913 -0.051653 5 H -0.001180 0.001809 6 C 0.389382 0.392795 7 H 0.463655 -0.020250 8 H -0.020250 0.465852 Mulliken atomic charges: 1 1 C -0.390943 2 H 0.208343 3 H 0.212099 4 C -0.287220 5 H 0.228223 6 C -0.390943 7 H 0.212099 8 H 0.208343 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029498 4 C -0.058997 6 C 0.029498 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159779 -0.018445 -0.018094 -0.008407 -0.004160 -0.030199 2 H -0.018445 -0.072383 0.002513 0.002704 -0.000001 0.000024 3 H -0.018094 0.002513 -0.074770 0.002571 0.000210 -0.000020 4 C -0.008407 0.002704 0.002571 -0.881547 0.015427 -0.008407 5 H -0.004160 -0.000001 0.000210 0.015427 0.050424 -0.004160 6 C -0.030199 0.000024 -0.000020 -0.008407 -0.004160 1.159779 7 H -0.000020 -0.000010 0.000005 0.002571 0.000210 -0.018094 8 H 0.000024 -0.000069 -0.000010 0.002704 -0.000001 -0.018445 7 8 1 C -0.000020 0.000024 2 H -0.000010 -0.000069 3 H 0.000005 -0.000010 4 C 0.002571 0.002704 5 H 0.000210 -0.000001 6 C -0.018094 -0.018445 7 H -0.074770 0.002513 8 H 0.002513 -0.072383 Mulliken atomic spin densities: 1 1 C 1.080479 2 H -0.085667 3 H -0.087595 4 C -0.872384 5 H 0.057950 6 C 1.080479 7 H -0.087595 8 H -0.085667 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0292 Z= 0.0000 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7675 YY= -17.6640 ZZ= -22.3677 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4989 YY= 1.6024 ZZ= -3.1013 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4371 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.9632 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0199 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9657 YYYY= -45.4747 ZZZZ= -23.3134 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6782 XXZZ= -35.6078 YYZZ= -13.2323 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502553292997D+01 E-N=-5.939285423622D+02 KE= 1.727141809696D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18468 207.61653 74.08274 69.25342 2 H(1) -0.02146 -95.93989 -34.23374 -32.00210 3 H(1) -0.02193 -98.03788 -34.98235 -32.70192 4 C(13) -0.16278 -182.99896 -65.29858 -61.04188 5 H(1) 0.01482 66.26193 23.64390 22.10260 6 C(13) 0.18468 207.61653 74.08274 69.25342 7 H(1) -0.02193 -98.03788 -34.98235 -32.70192 8 H(1) -0.02146 -95.93989 -34.23374 -32.00210 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367596 -0.365502 0.733098 2 Atom -0.055477 0.067068 -0.011591 3 Atom 0.032166 -0.022620 -0.009545 4 Atom 0.260087 0.218552 -0.478639 5 Atom 0.042089 -0.037915 -0.004173 6 Atom -0.367596 -0.365502 0.733098 7 Atom 0.032166 -0.022620 -0.009545 8 Atom -0.055477 0.067068 -0.011591 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014897 0.000000 0.000000 2 Atom -0.003675 0.000000 0.000000 3 Atom 0.063096 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom -0.014897 0.000000 0.000000 7 Atom -0.063096 0.000000 0.000000 8 Atom 0.003675 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.191 -18.266 -17.076 0.7315 -0.6819 0.0000 1 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 0.6819 0.7315 0.0000 Bcc 0.7331 98.375 35.103 32.814 0.0000 0.0000 1.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 0.0299 0.0000 2 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.843 12.790 11.956 -0.0299 0.9996 0.0000 Baa -0.0640 -34.154 -12.187 -11.393 -0.5485 0.8361 0.0000 3 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.092 0.8361 0.5485 0.0000 Baa -0.4786 -64.229 -22.918 -21.424 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2186 29.328 10.465 9.783 0.0000 1.0000 0.0000 Bcc 0.2601 34.901 12.454 11.642 1.0000 0.0000 0.0000 Baa -0.0379 -20.230 -7.219 -6.748 0.0000 1.0000 0.0000 5 H(1) Bbb -0.0042 -2.227 -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 -51.191 -18.266 -17.076 0.7315 0.6819 0.0000 6 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 -0.6819 0.7315 0.0000 Bcc 0.7331 98.375 35.103 32.814 0.0000 0.0000 1.0000 Baa -0.0640 -34.154 -12.187 -11.393 0.5485 0.8361 0.0000 7 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.092 0.8361 -0.5485 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 -0.0299 0.0000 8 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.843 12.790 11.956 0.0299 0.9996 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-273|FOpt|UHF|3-21G|C3H5(2)|AJG110|04-Mar-2013|0||# opt h f/3-21g geom=connectivity||allyl_fragment_321G||0,2|C,-3.7101243497,1. 2089129939,-0.2055315905|H,-3.2569825757,1.9555122917,-0.830585252|H,- 4.7196138741,1.3778488787,0.1139353278|C,-3.0123186549,0.0695234072,0. 172523672|H,-3.5171295345,-0.6439110929,0.7995698855|C,-1.7057100212,- 0.2094627335,-0.2056400638|H,-1.2105361039,-1.1052658726,0.1137453967| H,-1.1524339555,0.4662789629,-0.8306991118||Version=EM64W-G09RevC.01|S tate=2-A|HF=-115.8230401|S2=0.97466|S2-1=0.|S2A=0.758974|RMSD=1.343e-0 09|RMSF=3.048e-005|Dipole=-0.0053851,-0.0076105,0.006689|Quadrupole=0. 7434863,0.3738502,-1.1173365,-0.5241178,-0.9568721,-1.352058|PG=C01 [X (C3H5)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 13:21:40 2013.