Entering Link 1 = C:\G09W\l1.exe PID= 5804. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\1_5_hexadiene\Propene\Propene_HF_3_21G_opt.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; ----------------------------- Propene HF 3-21G optimisation ----------------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -0.80328 1.59016 0. C 0.52264 1.59016 0. H -1.39686 2.5142 0. H 1.11622 0.66613 -0.00002 H 1.11625 2.51418 0.00003 C -1.56074 0.41111 -0.00003 H -2.62973 0.45761 -0.00006 H -1.0684 -0.53889 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,6) 1.4014 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.0983 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) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.2269 estimate D2E/DX2 ! ! A8 A(1,6,8) 119.8865 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -0.0002 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -179.9998 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -179.9981 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 0.0019 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 0.0006 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -179.9994 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 -0.803279 1.590164 0.000000 2 6 0 0.522637 1.590164 0.000000 3 1 0 -1.396864 2.514202 0.000000 4 1 0 1.116222 0.666126 -0.000019 5 1 0 1.116253 2.514178 0.000026 6 6 0 -1.560742 0.411108 -0.000028 7 1 0 -2.629730 0.457614 -0.000057 8 1 0 -1.068402 -0.538893 -0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 2.130336 1.098267 3.119453 0.000000 5 H 2.130353 1.098263 2.513117 1.848052 0.000000 6 C 1.401400 2.393875 2.109469 2.689083 3.404292 7 H 2.149092 3.349641 2.397815 3.751751 4.273389 8 H 2.145501 2.657873 3.070712 2.494926 3.754193 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 Stoichiometry C3H5(2) Framework group 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 -0.027376 0.453975 -0.000010 2 6 0 -1.183402 -0.195377 -0.000010 3 1 0 0.037616 1.550317 -0.000010 4 1 0 -1.248394 -1.291719 0.000009 5 1 0 -2.153483 0.319526 -0.000036 6 6 0 1.210461 -0.203049 0.000018 7 1 0 2.119704 0.361023 0.000047 8 1 0 1.246458 -1.272443 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 53.8066925 10.8131221 9.0037141 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 65.6798158876 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) = -115.817834991 A.U. after 16 cycles Convg = 0.6851D-08 -V/T = 2.0016 = 0.0000 = 0.0000 = 0.5000 = 0.9438 S= 0.5926 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9438, after 0.7573 ********************************************************************** 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 -- -11.17197 -11.17136 -11.16317 -1.08362 -0.94395 Alpha occ. eigenvalues -- -0.75291 -0.65938 -0.60424 -0.54049 -0.49806 Alpha occ. eigenvalues -- -0.46864 -0.33389 Alpha virt. eigenvalues -- 0.23613 0.27793 0.29874 0.33018 0.37673 Alpha virt. eigenvalues -- 0.39262 0.53132 0.59791 0.88147 0.90286 Alpha virt. eigenvalues -- 0.93919 1.00598 1.03543 1.10724 1.12158 Alpha virt. eigenvalues -- 1.12464 1.29959 1.33495 1.36739 1.41677 Alpha virt. eigenvalues -- 1.57744 1.59768 1.74255 1.83909 2.08031 Beta occ. eigenvalues -- -11.17734 -11.15404 -11.15086 -1.06844 -0.86939 Beta occ. eigenvalues -- -0.74254 -0.64916 -0.59400 -0.53025 -0.49327 Beta occ. eigenvalues -- -0.41260 Beta virt. eigenvalues -- 0.13055 0.27659 0.28207 0.31087 0.34921 Beta virt. eigenvalues -- 0.38603 0.39527 0.53405 0.60377 0.88592 Beta virt. eigenvalues -- 0.90850 1.00043 1.04532 1.10901 1.11245 Beta virt. eigenvalues -- 1.11572 1.12916 1.30529 1.34356 1.37052 Beta virt. eigenvalues -- 1.42223 1.58262 1.60466 1.74939 1.87693 Beta virt. eigenvalues -- 2.07878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.324665 0.402024 0.397093 -0.055247 -0.047712 0.368143 2 C 0.402024 5.325046 -0.030144 0.397652 0.390364 -0.105036 3 H 0.397093 -0.030144 0.441997 0.001758 -0.001927 -0.038576 4 H -0.055247 0.397652 0.001758 0.470114 -0.021545 0.000082 5 H -0.047712 0.390364 -0.001927 -0.021545 0.471995 0.002736 6 C 0.368143 -0.105036 -0.038576 0.000082 0.002736 5.377742 7 H -0.047389 0.002630 -0.001003 0.000062 -0.000052 0.389678 8 H -0.054664 0.003035 0.001872 0.001917 0.000000 0.393208 7 8 1 C -0.047389 -0.054664 2 C 0.002630 0.003035 3 H -0.001003 0.001872 4 H 0.000062 0.001917 5 H -0.000052 0.000000 6 C 0.389678 0.393208 7 H 0.462493 -0.017841 8 H -0.017841 0.463710 Mulliken atomic charges: 1 1 C -0.286913 2 C -0.385571 3 H 0.228930 4 H 0.205207 5 H 0.206140 6 C -0.387979 7 H 0.211422 8 H 0.208764 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057983 2 C 0.025775 6 C 0.032208 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.828346 -0.006650 0.014159 0.002713 0.002526 -0.013036 2 C -0.006650 1.063378 -0.002935 -0.016350 -0.015643 -0.036434 3 H 0.014159 -0.002935 0.048492 -0.000014 0.000198 -0.004603 4 H 0.002713 -0.016350 -0.000014 -0.069096 0.002566 -0.000110 5 H 0.002526 -0.015643 0.000198 0.002566 -0.071826 0.000003 6 C -0.013036 -0.036434 -0.004603 -0.000110 0.000003 1.218350 7 H 0.002486 -0.000034 0.000286 -0.000015 0.000005 -0.018834 8 H 0.002826 0.000206 0.000006 -0.000030 -0.000012 -0.019342 7 8 1 C 0.002486 0.002826 2 C -0.000034 0.000206 3 H 0.000286 0.000006 4 H -0.000015 -0.000030 5 H 0.000005 -0.000012 6 C -0.018834 -0.019342 7 H -0.078119 0.002308 8 H 0.002308 -0.075329 Mulliken atomic spin densities: 1 1 C -0.823321 2 C 0.985538 3 H 0.055589 4 H -0.080335 5 H -0.082183 6 C 1.125994 7 H -0.091916 8 H -0.089366 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 175.4658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0314 Y= 0.0272 Z= 0.0000 Tot= 0.0416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9544 YY= -17.6139 ZZ= -22.3405 XY= 0.2341 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3485 YY= 1.6890 ZZ= -3.0376 XY= 0.2341 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2973 YYY= -0.3876 ZZZ= 0.0000 XYY= 0.2033 XXY= 0.9845 XXZ= 0.0000 XZZ= 0.0545 YZZ= 0.0163 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -151.2405 YYYY= -45.9914 ZZZZ= -23.2334 XXXY= 0.6891 XXXZ= -0.0004 YYYX= 0.5707 YYYZ= 0.0001 ZZZX= -0.0010 ZZZY= 0.0002 XXYY= -34.0878 XXZZ= -34.5885 YYZZ= -13.4107 XXYZ= 0.0000 YYXZ= -0.0003 ZZXY= 0.0815 N-N= 6.567981588757D+01 E-N=-5.958939903893D+02 KE= 1.727810094473D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.15112 -169.89198 -60.62168 -56.66986 2 C(13) 0.16679 187.50924 66.90796 62.54635 3 H(1) 0.01433 64.07179 22.86241 21.37205 4 H(1) -0.02015 -90.08136 -32.14327 -30.04791 5 H(1) -0.02052 -91.70156 -32.72139 -30.58835 6 C(13) 0.19312 217.09989 77.46664 72.41673 7 H(1) -0.02291 -102.40786 -36.54167 -34.15959 8 H(1) -0.02246 -100.38159 -35.81864 -33.48369 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.244271 0.202706 -0.446977 2 Atom -0.335497 -0.331815 0.667313 3 Atom 0.036674 -0.032910 -0.003764 4 Atom -0.046879 0.059291 -0.012413 5 Atom 0.034747 -0.024612 -0.010135 6 Atom -0.385446 -0.386706 0.772153 7 Atom 0.032009 -0.021853 -0.010156 8 Atom -0.059566 0.071710 -0.012144 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009539 0.000008 -0.000005 2 Atom -0.022179 -0.000010 0.000020 3 Atom -0.007764 0.000000 0.000000 4 Atom 0.004532 0.000000 -0.000001 5 Atom -0.053679 0.000002 -0.000001 6 Atom 0.012018 -0.000032 -0.000008 7 Atom 0.067439 0.000002 0.000002 8 Atom -0.001126 -0.000001 0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4470 -59.980 -21.402 -20.007 0.0000 0.0000 1.0000 1 C(13) Bbb 0.2006 26.921 9.606 8.980 -0.2135 0.9769 0.0000 Bcc 0.2464 33.059 11.796 11.027 0.9769 0.2135 0.0000 Baa -0.3559 -47.760 -17.042 -15.931 0.7358 0.6772 0.0000 2 C(13) Bbb -0.3114 -41.787 -14.911 -13.939 -0.6772 0.7358 0.0000 Bcc 0.6673 89.547 31.953 29.870 0.0000 0.0000 1.0000 Baa -0.0338 -18.016 -6.428 -6.009 0.1096 0.9940 0.0000 3 H(1) Bbb -0.0038 -2.008 -0.717 -0.670 0.0000 0.0000 1.0000 Bcc 0.0375 20.024 7.145 6.679 0.9940 -0.1096 0.0000 Baa -0.0471 -25.115 -8.962 -8.378 0.9991 -0.0426 0.0000 4 H(1) Bbb -0.0124 -6.623 -2.363 -2.209 0.0000 0.0000 1.0000 Bcc 0.0595 31.738 11.325 10.587 0.0426 0.9991 0.0000 Baa -0.0563 -30.023 -10.713 -10.015 0.5080 0.8614 0.0000 5 H(1) Bbb -0.0101 -5.408 -1.930 -1.804 0.0000 0.0000 1.0000 Bcc 0.0664 35.431 12.643 11.818 0.8614 -0.5080 0.0000 Baa -0.3981 -53.423 -19.063 -17.820 -0.6883 0.7254 0.0000 6 C(13) Bbb -0.3740 -50.193 -17.910 -16.743 0.7254 0.6883 0.0000 Bcc 0.7722 103.615 36.973 34.562 0.0000 0.0000 1.0000 Baa -0.0675 -36.036 -12.858 -12.020 -0.5609 0.8279 0.0000 7 H(1) Bbb -0.0102 -5.419 -1.934 -1.808 0.0000 0.0000 1.0000 Bcc 0.0777 41.455 14.792 13.828 0.8279 0.5609 0.0000 Baa -0.0596 -31.787 -11.342 -10.603 1.0000 0.0086 0.0000 8 H(1) Bbb -0.0121 -6.479 -2.312 -2.161 0.0000 0.0000 1.0000 Bcc 0.0717 38.266 13.654 12.764 -0.0086 1.0000 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 -0.065315095 0.001904658 -0.000002331 2 6 0.076498175 0.011581043 0.000001478 3 1 0.015563491 -0.008654859 0.000000784 4 1 -0.011632485 0.012160075 0.000000496 5 1 -0.010501554 -0.013481455 -0.000000772 6 6 -0.001014744 0.004471372 0.000000461 7 1 -0.001555493 -0.003873446 0.000000344 8 1 -0.002042294 -0.004107388 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.076498175 RMS 0.021609808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054364136 RMS 0.013133327 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 0.02608 0.03069 0.03069 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.33875 0.33875 0.33875 0.37230 Eigenvalues --- 0.37230 0.45389 0.60481 RFO step: Lambda=-9.03057436D-03 EMin= 2.07023641D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04348799 RMS(Int)= 0.00070846 Iteration 2 RMS(Cart)= 0.00080423 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.05436 0.00000 0.08856 0.08856 2.59418 R2 2.07542 -0.01569 0.00000 -0.04513 -0.04513 2.03030 R3 2.64826 0.00545 0.00000 0.01176 0.01176 2.66003 R4 2.07542 -0.01652 0.00000 -0.04750 -0.04750 2.02793 R5 2.07542 -0.01702 0.00000 -0.04894 -0.04894 2.02648 R6 2.02201 0.00139 0.00000 0.00363 0.00363 2.02564 R7 2.02201 0.00271 0.00000 0.00710 0.00710 2.02911 A1 2.14180 -0.01324 0.00000 -0.07134 -0.07134 2.07046 A2 2.14183 0.00901 0.00000 0.03934 0.03934 2.18117 A3 1.99956 0.00423 0.00000 0.03200 0.03200 2.03156 A4 2.14180 -0.00338 0.00000 -0.01998 -0.01998 2.12182 A5 2.14183 0.00008 0.00000 0.00048 0.00048 2.14231 A6 1.99956 0.00330 0.00000 0.01950 0.01950 2.01905 A7 2.09836 0.00281 0.00000 0.01663 0.01663 2.11499 A8 2.09241 0.00234 0.00000 0.01383 0.01383 2.10625 A9 2.09241 -0.00515 0.00000 -0.03047 -0.03047 2.06195 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D2 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 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 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D6 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.054364 0.000450 NO RMS Force 0.013133 0.000300 NO Maximum Displacement 0.096318 0.001800 NO RMS Displacement 0.043641 0.001200 NO Predicted change in Energy=-4.626227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811493 1.574477 -0.000008 2 6 0 0.560814 1.610607 0.000002 3 1 0 -1.350902 2.503640 0.000000 4 1 0 1.146531 0.711414 -0.000009 5 1 0 1.116928 2.527509 0.000024 6 6 0 -1.587670 0.400186 -0.000030 7 1 0 -2.658741 0.442900 -0.000046 8 1 0 -1.119372 -0.566070 -0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372782 0.000000 3 H 1.074387 2.110016 0.000000 4 H 2.139798 1.073133 3.073963 0.000000 5 H 2.151065 1.072368 2.467946 1.816337 0.000000 6 C 1.407625 2.465989 2.116738 2.751857 3.440981 7 H 2.166285 3.424774 2.440716 3.814734 4.312920 8 H 2.162575 2.749718 3.078429 2.601208 3.817233 6 7 8 6 C 0.000000 7 H 1.071923 0.000000 8 H 1.073757 1.840564 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 -0.012930 0.445803 -0.000004 2 6 0 -1.226641 -0.195629 -0.000014 3 1 0 0.001555 1.520093 -0.000012 4 1 0 -1.296181 -1.266506 -0.000003 5 1 0 -2.160917 0.330776 -0.000037 6 6 0 1.239347 -0.197012 0.000018 7 1 0 2.151864 0.365422 0.000034 8 1 0 1.305027 -1.268758 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 55.4148900 10.2568875 8.6549248 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 64.9442111324 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 = 0.9505 S= 0.5957 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) = -115.822556719 A.U. after 14 cycles Convg = 0.4694D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9748 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9748, 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 -0.017542616 -0.007923185 -0.000000535 2 6 0.011558076 -0.001475711 0.000000462 3 1 0.001006092 0.001901928 0.000000053 4 1 -0.000932709 -0.002042296 0.000000013 5 1 -0.002661986 0.001750564 -0.000000182 6 6 0.009215796 0.008455434 0.000000249 7 1 0.000101926 -0.000200487 0.000000172 8 1 -0.000744579 -0.000466246 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.017542616 RMS 0.005336025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011224915 RMS 0.003121328 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= -4.72D-03 DEPred=-4.63D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.7024D-01 Trust test= 1.02D+00 RLast= 1.57D-01 DXMaxT set to 4.70D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02580 0.03069 0.03069 Eigenvalues --- 0.14664 0.16000 0.16000 0.16000 0.16306 Eigenvalues --- 0.22865 0.33747 0.33875 0.34573 0.37215 Eigenvalues --- 0.37232 0.46076 0.57933 RFO step: Lambda=-6.82971049D-04 EMin= 2.07023641D-02 Quartic linear search produced a step of 0.07311. Iteration 1 RMS(Cart)= 0.01021484 RMS(Int)= 0.00007923 Iteration 2 RMS(Cart)= 0.00008465 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59418 0.00791 0.00647 0.01435 0.02083 2.61501 R2 2.03030 0.00114 -0.00330 0.00338 0.00008 2.03038 R3 2.66003 -0.01122 0.00086 -0.02645 -0.02559 2.63444 R4 2.02793 0.00120 -0.00347 0.00357 0.00010 2.02802 R5 2.02648 0.00012 -0.00358 0.00013 -0.00345 2.02303 R6 2.02564 -0.00011 0.00027 -0.00030 -0.00003 2.02561 R7 2.02911 0.00009 0.00052 0.00031 0.00082 2.02993 A1 2.07046 -0.00039 -0.00522 -0.00582 -0.01103 2.05942 A2 2.18117 -0.00292 0.00288 -0.01393 -0.01105 2.17012 A3 2.03156 0.00331 0.00234 0.01974 0.02208 2.05364 A4 2.12182 -0.00041 -0.00146 -0.00291 -0.00438 2.11744 A5 2.14231 -0.00302 0.00004 -0.02016 -0.02012 2.12219 A6 2.01905 0.00343 0.00143 0.02307 0.02450 2.04355 A7 2.11499 -0.00033 0.00122 -0.00204 -0.00083 2.11416 A8 2.10625 0.00105 0.00101 0.00711 0.00812 2.11437 A9 2.06195 -0.00072 -0.00223 -0.00507 -0.00730 2.05465 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.011225 0.000450 NO RMS Force 0.003121 0.000300 NO Maximum Displacement 0.025458 0.001800 NO RMS Displacement 0.010222 0.001200 NO Predicted change in Energy=-3.592122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820284 1.573861 -0.000010 2 6 0 0.563173 1.604828 0.000003 3 1 0 -1.345742 2.511035 -0.000002 4 1 0 1.141419 0.700752 -0.000003 5 1 0 1.103457 2.529033 0.000021 6 6 0 -1.580710 0.405431 -0.000030 7 1 0 -2.652011 0.441417 -0.000039 8 1 0 -1.113205 -0.561694 -0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383804 0.000000 3 H 1.074431 2.113095 0.000000 4 H 2.147230 1.073183 3.076215 0.000000 5 H 2.147820 1.070543 2.449265 1.828675 0.000000 6 C 1.394086 2.456580 2.118674 2.738101 3.422636 7 H 2.153521 3.419201 2.447378 3.802284 4.296705 8 H 2.155550 2.739354 3.081515 2.584008 3.803444 6 7 8 6 C 0.000000 7 H 1.071905 0.000000 8 H 1.074193 1.836887 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 -0.003940 0.449862 -0.000002 2 6 0 -1.226353 -0.198688 -0.000016 3 1 0 -0.003036 1.524293 -0.000010 4 1 0 -1.289485 -1.270013 -0.000009 5 1 0 -2.149149 0.343998 -0.000034 6 6 0 1.230227 -0.198450 0.000018 7 1 0 2.147539 0.356095 0.000027 8 1 0 1.294523 -1.270717 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8488452 10.3398760 8.6998218 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 65.0241000700 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 = 0.9747 S= 0.6066 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) = -115.823001115 A.U. after 13 cycles Convg = 0.3730D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9749 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9749, 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 -0.003983641 -0.003693895 0.000000092 2 6 0.002404321 -0.000593386 -0.000000003 3 1 -0.000331358 0.000770185 -0.000000040 4 1 -0.000064071 -0.000831355 -0.000000007 5 1 0.000298010 0.001454369 -0.000000012 6 6 0.002137888 0.003103417 -0.000000043 7 1 -0.000255996 -0.000449581 0.000000001 8 1 -0.000205153 0.000240244 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983641 RMS 0.001497478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003340229 RMS 0.000969948 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= -4.44D-04 DEPred=-3.59D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 5.46D-02 DXNew= 7.9084D-01 1.6368D-01 Trust test= 1.24D+00 RLast= 5.46D-02 DXMaxT set to 4.70D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02571 0.03069 0.03069 Eigenvalues --- 0.13275 0.16000 0.16000 0.16180 0.16597 Eigenvalues --- 0.23292 0.33808 0.33935 0.34948 0.36780 Eigenvalues --- 0.37343 0.37577 0.58423 RFO step: Lambda=-3.11429238D-05 EMin= 2.07023641D-02 Quartic linear search produced a step of 0.29399. Iteration 1 RMS(Cart)= 0.00334664 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00000732 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 2.61501 0.00264 0.00612 0.00282 0.00894 2.62395 R2 2.03038 0.00083 0.00002 0.00203 0.00205 2.03243 R3 2.63444 -0.00334 -0.00752 -0.00307 -0.01059 2.62385 R4 2.02802 0.00067 0.00003 0.00132 0.00135 2.02937 R5 2.02303 0.00141 -0.00101 0.00495 0.00394 2.02697 R6 2.02561 0.00024 -0.00001 0.00093 0.00092 2.02653 R7 2.02993 -0.00031 0.00024 -0.00108 -0.00084 2.02909 A1 2.05942 -0.00002 -0.00324 0.00054 -0.00270 2.05672 A2 2.17012 -0.00015 -0.00325 0.00281 -0.00044 2.16968 A3 2.05364 0.00016 0.00649 -0.00335 0.00314 2.05678 A4 2.11744 -0.00036 -0.00129 -0.00234 -0.00362 2.11382 A5 2.12219 -0.00030 -0.00592 0.00244 -0.00348 2.11871 A6 2.04355 0.00066 0.00720 -0.00010 0.00710 2.05065 A7 2.11416 0.00056 -0.00024 0.00518 0.00493 2.11910 A8 2.11437 -0.00020 0.00239 -0.00322 -0.00084 2.11354 A9 2.05465 -0.00036 -0.00215 -0.00195 -0.00410 2.05055 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 0.003340 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.007874 0.001800 NO RMS Displacement 0.003346 0.001200 NO Predicted change in Energy=-4.004511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823041 1.572371 -0.000009 2 6 0 0.565148 1.603381 0.000004 3 1 0 -1.346452 2.511932 -0.000002 4 1 0 1.140456 0.696585 -0.000003 5 1 0 1.103303 2.531238 0.000020 6 6 0 -1.579951 0.408339 -0.000031 7 1 0 -2.651916 0.438630 -0.000039 8 1 0 -1.111451 -0.557812 -0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388535 0.000000 3 H 1.075516 2.116525 0.000000 4 H 2.149959 1.073899 3.078993 0.000000 5 H 2.151796 1.072628 2.449831 1.835029 0.000000 6 C 1.388482 2.455519 2.116513 2.735636 3.421484 7 H 2.151779 3.421425 2.450065 3.801136 4.298916 8 H 2.149618 2.735277 3.078726 2.577712 3.800969 6 7 8 6 C 0.000000 7 H 1.072393 0.000000 8 H 1.073750 1.834647 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 0.000028 0.449912 -0.000003 2 6 0 -1.227751 -0.198615 -0.000016 3 1 0 -0.000007 1.525428 -0.000010 4 1 0 -1.288998 -1.270766 -0.000010 5 1 0 -2.149448 0.350023 -0.000032 6 6 0 1.227768 -0.198577 0.000019 7 1 0 2.149468 0.349598 0.000027 8 1 0 1.288714 -1.270597 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8160757 10.3479849 8.7047357 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 65.0266996093 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 = 0.9748 S= 0.6067 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) = -115.823039861 A.U. after 11 cycles Convg = 0.5284D-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 -0.000032558 0.000080108 -0.000000003 2 6 0.000030946 0.000232672 -0.000000038 3 1 -0.000023443 0.000045370 0.000000016 4 1 0.000073047 0.000003365 0.000000009 5 1 -0.000086362 -0.000276766 0.000000011 6 6 -0.000071339 0.000121452 0.000000009 7 1 0.000109766 -0.000032856 -0.000000016 8 1 -0.000000056 -0.000173346 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276766 RMS 0.000095219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000282741 RMS 0.000080245 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= -3.87D-05 DEPred=-4.00D-05 R= 9.68D-01 SS= 1.41D+00 RLast= 1.87D-02 DXNew= 7.9084D-01 5.6126D-02 Trust test= 9.68D-01 RLast= 1.87D-02 DXMaxT set to 4.70D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02569 0.03069 0.03069 Eigenvalues --- 0.13256 0.16000 0.16005 0.16195 0.16643 Eigenvalues --- 0.23500 0.33416 0.33971 0.34382 0.36516 Eigenvalues --- 0.37304 0.38144 0.57461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.77331225D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97235 0.02765 Iteration 1 RMS(Cart)= 0.00030988 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62395 0.00002 -0.00025 0.00027 0.00003 2.62398 R2 2.03243 0.00005 -0.00006 0.00022 0.00016 2.03259 R3 2.62385 0.00005 0.00029 -0.00020 0.00009 2.62395 R4 2.02937 0.00004 -0.00004 0.00015 0.00012 2.02949 R5 2.02697 -0.00028 -0.00011 -0.00068 -0.00079 2.02618 R6 2.02653 -0.00011 -0.00003 -0.00026 -0.00029 2.02624 R7 2.02909 0.00016 0.00002 0.00038 0.00040 2.02950 A1 2.05672 0.00004 0.00007 0.00009 0.00017 2.05689 A2 2.16968 -0.00007 0.00001 -0.00034 -0.00032 2.16936 A3 2.05678 0.00004 -0.00009 0.00024 0.00015 2.05693 A4 2.11382 0.00004 0.00010 0.00015 0.00025 2.11408 A5 2.11871 0.00004 0.00010 0.00018 0.00028 2.11899 A6 2.05065 -0.00009 -0.00020 -0.00033 -0.00053 2.05012 A7 2.11910 -0.00001 -0.00014 0.00009 -0.00005 2.11905 A8 2.11354 0.00008 0.00002 0.00046 0.00049 2.11402 A9 2.05055 -0.00007 0.00011 -0.00055 -0.00044 2.05011 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 0.000283 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000893 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-2.557919D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0755 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3885 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0739 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0726 -DE/DX = -0.0003 ! ! R6 R(6,7) 1.0724 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0738 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 117.8416 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.3136 -DE/DX = -0.0001 ! ! A3 A(3,1,6) 117.8448 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.113 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.3933 -DE/DX = 0.0 ! ! A6 A(4,2,5) 117.4937 -DE/DX = -0.0001 ! ! A7 A(1,6,7) 121.4153 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.0967 -DE/DX = 0.0001 ! ! A9 A(7,6,8) 117.488 -DE/DX = -0.0001 ! ! D1 D(3,1,2,4) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823041 1.572371 -0.000009 2 6 0 0.565148 1.603381 0.000004 3 1 0 -1.346452 2.511932 -0.000002 4 1 0 1.140456 0.696585 -0.000003 5 1 0 1.103303 2.531238 0.000020 6 6 0 -1.579951 0.408339 -0.000031 7 1 0 -2.651916 0.438630 -0.000039 8 1 0 -1.111451 -0.557812 -0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388535 0.000000 3 H 1.075516 2.116525 0.000000 4 H 2.149959 1.073899 3.078993 0.000000 5 H 2.151796 1.072628 2.449831 1.835029 0.000000 6 C 1.388482 2.455519 2.116513 2.735636 3.421484 7 H 2.151779 3.421425 2.450065 3.801136 4.298916 8 H 2.149618 2.735277 3.078726 2.577712 3.800969 6 7 8 6 C 0.000000 7 H 1.072393 0.000000 8 H 1.073750 1.834647 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 0.000028 0.449912 -0.000003 2 6 0 -1.227751 -0.198615 -0.000016 3 1 0 -0.000007 1.525428 -0.000010 4 1 0 -1.288998 -1.270766 -0.000010 5 1 0 -2.149448 0.350023 -0.000032 6 6 0 1.227768 -0.198577 0.000019 7 1 0 2.149468 0.349598 0.000027 8 1 0 1.288714 -1.270597 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8160757 10.3479849 8.7047357 ********************************************************************** 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 -- -11.17298 -11.17270 -11.16511 -1.07195 -0.94488 Alpha occ. eigenvalues -- -0.75872 -0.65680 -0.60324 -0.54000 -0.50760 Alpha occ. eigenvalues -- -0.46076 -0.33666 Alpha virt. eigenvalues -- 0.23154 0.28164 0.30870 0.32957 0.37777 Alpha virt. eigenvalues -- 0.39118 0.53009 0.58431 0.87947 0.90289 Alpha virt. eigenvalues -- 0.94266 1.00441 1.02667 1.08346 1.12332 Alpha virt. eigenvalues -- 1.12840 1.30901 1.34488 1.38289 1.41023 Alpha virt. eigenvalues -- 1.56143 1.60749 1.73873 1.82613 2.07186 Beta occ. eigenvalues -- -11.18021 -11.15337 -11.15311 -1.05745 -0.86916 Beta occ. eigenvalues -- -0.74871 -0.64754 -0.59272 -0.52855 -0.50412 Beta occ. eigenvalues -- -0.40717 Beta virt. eigenvalues -- 0.13004 0.27094 0.28816 0.31855 0.34899 Beta virt. eigenvalues -- 0.38793 0.39228 0.53165 0.59058 0.88573 Beta virt. eigenvalues -- 0.90768 1.00469 1.03562 1.09280 1.10783 Beta virt. eigenvalues -- 1.11225 1.13326 1.31471 1.35480 1.38394 Beta virt. eigenvalues -- 1.41719 1.56702 1.61105 1.74710 1.86436 Beta virt. eigenvalues -- 2.06972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309861 0.386912 0.398691 -0.051683 -0.045944 0.386935 2 C 0.386912 5.343647 -0.036129 0.392815 0.389372 -0.089359 3 H 0.398691 -0.036129 0.444088 0.001810 -0.001183 -0.036128 4 H -0.051683 0.392815 0.001810 0.465776 -0.020208 0.001495 5 H -0.045944 0.389372 -0.001183 -0.020208 0.463710 0.002232 6 C 0.386935 -0.089359 -0.036128 0.001495 0.002232 5.343602 7 H -0.045914 0.002231 -0.001181 0.000019 -0.000043 0.389387 8 H -0.051719 0.001493 0.001812 0.001596 0.000019 0.392835 7 8 1 C -0.045914 -0.051719 2 C 0.002231 0.001493 3 H -0.001181 0.001812 4 H 0.000019 0.001596 5 H -0.000043 0.000019 6 C 0.389387 0.392835 7 H 0.463622 -0.020218 8 H -0.020218 0.465802 Mulliken atomic charges: 1 1 C -0.287140 2 C -0.390980 3 H 0.228219 4 H 0.208379 5 H 0.212045 6 C -0.391000 7 H 0.212098 8 H 0.208380 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058921 2 C 0.029444 6 C 0.029477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881436 -0.008440 0.015428 0.002705 0.002573 -0.008425 2 C -0.008440 1.159859 -0.004162 -0.018448 -0.018086 -0.030193 3 H 0.015428 -0.004162 0.050413 -0.000001 0.000210 -0.004162 4 H 0.002705 -0.018448 -0.000001 -0.072374 0.002508 0.000024 5 H 0.002573 -0.018086 0.000210 0.002508 -0.074816 -0.000020 6 C -0.008425 -0.030193 -0.004162 0.000024 -0.000020 1.159709 7 H 0.002569 -0.000020 0.000210 -0.000010 0.000005 -0.018084 8 H 0.002707 0.000024 -0.000001 -0.000069 -0.000010 -0.018450 7 8 1 C 0.002569 0.002707 2 C -0.000020 0.000024 3 H 0.000210 -0.000001 4 H -0.000010 -0.000069 5 H 0.000005 -0.000010 6 C -0.018084 -0.018450 7 H -0.074780 0.002508 8 H 0.002508 -0.072356 Mulliken atomic spin densities: 1 1 C -0.872319 2 C 1.080535 3 H 0.057935 4 H -0.085665 5 H -0.087637 6 C 1.080399 7 H -0.087602 8 H -0.085647 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0292 Z= 0.0000 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7691 YY= -17.6637 ZZ= -22.3678 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4978 YY= 1.6032 ZZ= -3.1009 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0041 YYY= -0.4388 ZZZ= 0.0000 XYY= -0.0011 XXY= 0.9686 XXZ= 0.0000 XZZ= 0.0009 YZZ= 0.0196 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9814 YYYY= -45.4685 ZZZZ= -23.3135 XXXY= -0.0017 XXXZ= -0.0007 YYYX= 0.0015 YYYZ= 0.0000 ZZZX= -0.0012 ZZZY= 0.0001 XXYY= -34.6770 XXZZ= -35.6102 YYZZ= -13.2303 XXYZ= 0.0000 YYXZ= -0.0003 ZZXY= -0.0002 N-N= 6.502669960931D+01 E-N=-5.939321236293D+02 KE= 1.727142538159D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16275 -182.96080 -65.28496 -61.02915 2 C(13) 0.18472 207.65831 74.09764 69.26735 3 H(1) 0.01482 66.24624 23.63831 22.09737 4 H(1) -0.02146 -95.94043 -34.23393 -32.00228 5 H(1) -0.02194 -98.07741 -34.99646 -32.71510 6 C(13) 0.18465 207.58658 74.07205 69.24343 7 H(1) -0.02194 -98.04928 -34.98642 -32.70572 8 H(1) -0.02146 -95.91584 -34.22516 -31.99408 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.260076 0.218513 -0.478589 2 Atom -0.367565 -0.365538 0.733102 3 Atom 0.042094 -0.037911 -0.004182 4 Atom -0.055489 0.067078 -0.011589 5 Atom 0.032101 -0.022530 -0.009571 6 Atom -0.367548 -0.365493 0.733041 7 Atom 0.032143 -0.022588 -0.009554 8 Atom -0.055494 0.067070 -0.011576 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000003 0.000010 -0.000005 2 Atom -0.014904 -0.000015 0.000007 3 Atom 0.000005 0.000001 0.000000 4 Atom 0.003661 -0.000001 0.000000 5 Atom -0.063108 0.000001 -0.000001 6 Atom 0.014888 -0.000015 0.000008 7 Atom 0.063090 0.000000 0.000001 8 Atom -0.003621 -0.000001 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4786 -64.222 -22.916 -21.422 0.0000 0.0000 1.0000 1 C(13) Bbb 0.2185 29.322 10.463 9.781 0.0001 1.0000 0.0000 Bcc 0.2601 34.900 12.453 11.641 1.0000 -0.0001 0.0000 Baa -0.3815 -51.192 -18.267 -17.076 0.7307 0.6827 0.0000 2 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 -0.6827 0.7307 0.0000 Bcc 0.7331 98.375 35.103 32.814 0.0000 0.0000 1.0000 Baa -0.0379 -20.228 -7.218 -6.747 -0.0001 1.0000 0.0000 3 H(1) Bbb -0.0042 -2.231 -0.796 -0.744 0.0000 0.0000 1.0000 Bcc 0.0421 22.459 8.014 7.492 1.0000 0.0001 0.0000 Baa -0.0556 -29.665 -10.585 -9.895 0.9996 -0.0298 0.0000 4 H(1) Bbb -0.0116 -6.183 -2.206 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.848 12.791 11.958 0.0298 0.9996 0.0000 Baa -0.0640 -34.137 -12.181 -11.387 0.5490 0.8358 0.0000 5 H(1) Bbb -0.0096 -5.107 -1.822 -1.703 0.0000 0.0000 1.0000 Bcc 0.0736 39.244 14.003 13.090 0.8358 -0.5490 0.0000 Baa -0.3814 -51.186 -18.264 -17.074 0.7310 -0.6823 0.0000 6 C(13) Bbb -0.3516 -47.181 -16.835 -15.738 0.6823 0.7310 0.0000 Bcc 0.7330 98.367 35.100 32.812 0.0000 0.0000 1.0000 Baa -0.0640 -34.143 -12.183 -11.389 -0.5487 0.8360 0.0000 7 H(1) Bbb -0.0096 -5.098 -1.819 -1.700 0.0000 0.0000 1.0000 Bcc 0.0735 39.241 14.002 13.089 0.8360 0.5487 0.0000 Baa -0.0556 -29.666 -10.585 -9.895 0.9996 0.0295 0.0000 8 H(1) Bbb -0.0116 -6.177 -2.204 -2.060 0.0000 0.0000 1.0000 Bcc 0.0672 35.842 12.789 11.956 -0.0295 0.9996 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-265|FOpt|UHF|3-21G|C3H5(2)|JL5810|04-Mar-2013|0||# opt h f/3-21g geom=connectivity||Propene HF 3-21G optimisation||0,2|C,-0.823 0409894,1.5723706899,-0.0000090058|C,0.565148121,1.603380668,0.0000039 443|H,-1.3464518572,2.5119319304,-0.0000018393|H,1.1404562847,0.696584 8386,-0.0000025495|H,1.1033031186,2.5312378978,0.0000201302|C,-1.57995 11597,0.4083388814,-0.0000306798|H,-2.6519164332,0.4386300119,-0.00003 93205|H,-1.1114510547,-0.5578120779,-0.0000392996||Version=EM64W-G09Re vC.01|State=2-A|HF=-115.8230399|S2=0.974613|S2-1=0.|S2A=0.758972|RMSD= 5.284e-009|RMSF=9.522e-005|Dipole=-0.0056274,0.0099932,-0.0000001|Quad rupole=1.1321191,1.1733415,-2.3054607,-0.0333311,0.0000292,0.0000438|P G=C01 [X(C3H5)]||@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 16:33:25 2013.