Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6744. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\a)\retry\allyl fragment.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt=noeigen hf/sto-3g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/11=1,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 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; 1/11=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/6=3,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -5.29453 -0.3037 0. H -4.76137 -1.2314 0. H -6.36453 -0.3037 0. C -4.61926 0.87128 0. H -5.15242 1.79898 0. C -3.26406 0.87128 0. H -2.73089 -0.05643 0. H -2.72539 1.7958 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.3552 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.294530 -0.303698 0.000000 2 1 0 -4.761366 -1.231403 0.000000 3 1 0 -6.364530 -0.303698 0.000000 4 6 0 -4.619256 0.871279 0.000000 5 1 0 -5.152419 1.798984 0.000000 6 6 0 -3.264056 0.871279 0.000000 7 1 0 -2.730892 -0.056426 0.000000 8 1 0 -2.725389 1.795800 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.345932 2.581320 3.315647 1.355200 2.103938 7 H 2.575536 2.345932 3.642042 2.103938 3.050630 8 H 3.317887 3.648172 4.201337 2.107479 2.427032 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172965 -0.206421 0.000000 2 1 0 -1.176143 -1.276416 0.000000 3 1 0 -2.099083 0.329495 0.000000 4 6 0 0.000000 0.472342 0.000000 5 1 0 0.003178 1.542337 0.000000 6 6 0 1.172967 -0.206419 0.000000 7 1 0 1.169789 -1.276414 0.000000 8 1 0 2.102251 0.323988 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.6796486 11.3089741 9.3102923 Standard basis: STO-3G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 3 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. 20 basis functions, 60 primitive gaussians, 20 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 66.4921987122 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 20 RedAO= T EigKep= 2.51D-01 NBF= 17 3 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (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 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=858682. 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. SCF Done: E(UHF) = -115.046408759 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0040 = 0.0000 = 0.0000 = 0.5000 = 1.0256 S= 0.6294 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0256, after 0.7638 ********************************************************************** 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') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -11.01893 -11.01872 -11.01542 -1.03828 -0.90008 Alpha occ. eigenvalues -- -0.71605 -0.62213 -0.55963 -0.48551 -0.47381 Alpha occ. eigenvalues -- -0.43670 -0.30186 Alpha virt. eigenvalues -- 0.39029 0.62631 0.67046 0.69504 0.76838 Alpha virt. eigenvalues -- 0.82536 1.02399 1.04348 Beta occ. eigenvalues -- -11.03452 -10.99422 -10.99402 -1.02168 -0.81670 Beta occ. eigenvalues -- -0.70967 -0.61063 -0.54826 -0.47433 -0.47042 Beta occ. eigenvalues -- -0.37852 Beta virt. eigenvalues -- 0.27840 0.44781 0.62680 0.71208 0.73679 Beta virt. eigenvalues -- 0.78974 0.82011 1.03637 1.04929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903113 0.394660 0.393856 0.496699 -0.026550 -0.039800 2 H 0.394660 0.595093 -0.022331 -0.025862 0.001939 -0.005683 3 H 0.393856 -0.022331 0.597732 -0.026775 -0.004397 0.001848 4 C 0.496699 -0.025862 -0.026775 4.787911 0.396819 0.496479 5 H -0.026550 0.001939 -0.004397 0.396819 0.595851 -0.026873 6 C -0.039800 -0.005683 0.001848 0.496479 -0.026873 4.903486 7 H -0.005762 0.000513 0.000056 -0.026173 0.001965 0.394588 8 H 0.001834 0.000055 -0.000052 -0.026479 -0.004381 0.393947 7 8 1 C -0.005762 0.001834 2 H 0.000513 0.000055 3 H 0.000056 -0.000052 4 C -0.026173 -0.026479 5 H 0.001965 -0.004381 6 C 0.394588 0.393947 7 H 0.595946 -0.022344 8 H -0.022344 0.597276 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.033425 -0.005716 -0.005419 -0.000766 -0.000921 -0.010549 2 H -0.005716 -0.068520 -0.000137 0.000195 0.000004 0.000122 3 H -0.005419 -0.000137 -0.068952 0.000303 0.000125 0.000052 4 C -0.000766 0.000195 0.000303 -0.783283 0.005634 -0.000740 5 H -0.000921 0.000004 0.000125 0.005634 0.049282 -0.000962 6 C -0.010549 0.000122 0.000052 -0.000740 -0.000962 1.033360 7 H 0.000121 0.000308 -0.000005 0.000236 0.000004 -0.005713 8 H 0.000053 -0.000005 -0.000002 0.000262 0.000127 -0.005414 7 8 1 C 0.000121 0.000053 2 H 0.000308 -0.000005 3 H -0.000005 -0.000002 4 C 0.000236 0.000262 5 H 0.000004 0.000127 6 C -0.005713 -0.005414 7 H -0.068498 -0.000137 8 H -0.000137 -0.068940 Mulliken charges and spin densities: 1 2 1 C -0.118050 1.010228 2 H 0.061616 -0.073748 3 H 0.060063 -0.074034 4 C -0.072619 -0.778157 5 H 0.065627 0.053295 6 C -0.117993 1.010157 7 H 0.061212 -0.073685 8 H 0.060144 -0.074056 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.003629 0.862446 4 C -0.006992 -0.724862 6 C 0.003363 0.862416 Electronic spatial extent (au): = 167.8399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0198 Z= 0.0000 Tot= 0.0198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7121 YY= -17.0026 ZZ= -19.1372 XY= 0.0097 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2385 YY= 0.9480 ZZ= -1.1865 XY= 0.0097 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0268 YYY= -0.3919 ZZZ= 0.0000 XYY= -0.0136 XXY= 1.1637 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0192 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -142.2734 YYYY= -45.2922 ZZZZ= -15.3281 XXXY= 0.0113 XXXZ= 0.0000 YYYX= 0.0268 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -32.2035 XXZZ= -28.4518 YYZZ= -11.3486 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0006 N-N= 6.649219871224D+01 E-N=-4.010200455300D+02 KE= 1.145829219796D+02 Symmetry A' KE= 1.105665421310D+02 Symmetry A" KE= 4.016379848649D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.19732 221.82440 79.15246 73.99266 2 H(1) -0.02634 -117.73884 -42.01214 -39.27345 3 H(1) -0.02644 -118.20468 -42.17837 -39.42884 4 C(13) -0.17229 -193.69118 -69.11383 -64.60842 5 H(1) 0.01888 84.38135 30.10936 28.14659 6 C(13) 0.19729 221.78952 79.14001 73.98102 7 H(1) -0.02633 -117.67360 -41.98887 -39.25169 8 H(1) -0.02644 -118.19815 -42.17604 -39.42666 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.463397 -0.464962 0.928358 2 Atom -0.067151 0.094613 -0.027462 3 Atom 0.049892 -0.025226 -0.024665 4 Atom 0.351664 0.297893 -0.649558 5 Atom 0.051324 -0.055243 0.003919 6 Atom -0.463726 -0.464611 0.928337 7 Atom -0.067041 0.094505 -0.027464 8 Atom 0.050928 -0.026231 -0.024697 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.022962 0.000000 0.000000 2 Atom -0.003641 0.000000 0.000000 3 Atom -0.082571 0.000000 0.000000 4 Atom 0.000219 0.000000 0.000000 5 Atom -0.000459 0.000000 0.000000 6 Atom 0.022780 0.000000 0.000000 7 Atom 0.004720 0.000000 0.000000 8 Atom 0.082031 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4872 -65.371 -23.326 -21.806 0.6950 0.7190 0.0000 1 C(13) Bbb -0.4412 -59.205 -21.126 -19.749 0.7190 -0.6950 0.0000 Bcc 0.9284 124.577 44.452 41.554 0.0000 0.0000 1.0000 Baa -0.0672 -35.872 -12.800 -11.966 0.9997 0.0225 0.0000 2 H(1) Bbb -0.0275 -14.652 -5.228 -4.888 0.0000 0.0000 1.0000 Bcc 0.0947 50.525 18.028 16.853 -0.0225 0.9997 0.0000 Baa -0.0784 -41.819 -14.922 -13.949 0.5413 0.8408 0.0000 3 H(1) Bbb -0.0247 -13.160 -4.696 -4.390 0.0000 0.0000 1.0000 Bcc 0.1030 54.980 19.618 18.339 0.8408 -0.5413 0.0000 Baa -0.6496 -87.164 -31.102 -29.075 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2979 39.974 14.264 13.334 -0.0041 1.0000 0.0000 Bcc 0.3517 47.190 16.839 15.741 1.0000 0.0041 0.0000 Baa -0.0552 -29.476 -10.518 -9.832 0.0043 1.0000 0.0000 5 H(1) Bbb 0.0039 2.091 0.746 0.698 0.0000 0.0000 1.0000 Bcc 0.0513 27.385 9.772 9.135 1.0000 -0.0043 0.0000 Baa -0.4870 -65.344 -23.316 -21.797 -0.7002 0.7139 0.0000 6 C(13) Bbb -0.4414 -59.230 -21.135 -19.757 0.7139 0.7002 0.0000 Bcc 0.9283 124.574 44.451 41.553 0.0000 0.0000 1.0000 Baa -0.0672 -35.844 -12.790 -11.956 0.9996 -0.0292 0.0000 7 H(1) Bbb -0.0275 -14.653 -5.229 -4.888 0.0000 0.0000 1.0000 Bcc 0.0946 50.497 18.019 16.844 0.0292 0.9996 0.0000 Baa -0.0783 -41.778 -14.907 -13.936 -0.5359 0.8443 0.0000 8 H(1) Bbb -0.0247 -13.177 -4.702 -4.395 0.0000 0.0000 1.0000 Bcc 0.1030 54.955 19.609 18.331 0.8443 0.5359 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034424591 -0.029211876 0.000000000 2 1 0.000368260 -0.010446392 0.000000000 3 1 -0.010219495 -0.007717421 0.000000000 4 6 -0.012745759 0.023855543 0.000000000 5 1 -0.006424278 0.010041099 0.000000000 6 6 0.042740360 0.013743528 0.000000000 7 1 0.009385638 -0.005378208 0.000000000 8 1 0.011319865 0.005113727 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.042740360 RMS 0.015099958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063445863 RMS 0.019830073 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 --- 0.02681 0.02681 0.02681 0.02681 0.02681 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 0.53930 0.53930 RFO step: Lambda=-1.97682152D-02 EMin= 2.68137380D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10173160 RMS(Int)= 0.00158180 Iteration 2 RMS(Cart)= 0.00189977 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.54D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00924 0.00000 0.02357 0.02357 2.04558 R2 2.02201 0.01022 0.00000 0.02607 0.02607 2.04807 R3 2.56096 0.06314 0.00000 0.11293 0.11293 2.67389 R4 2.02201 0.01191 0.00000 0.03037 0.03037 2.05238 R5 2.56096 0.06345 0.00000 0.11349 0.11349 2.67444 R6 2.02201 0.00934 0.00000 0.02382 0.02382 2.04583 R7 2.02201 0.01012 0.00000 0.02580 0.02580 2.04781 A1 2.09241 -0.00849 0.00000 -0.04725 -0.04725 2.04516 A2 2.09836 0.00138 0.00000 0.00770 0.00770 2.10606 A3 2.09241 0.00711 0.00000 0.03955 0.03955 2.13197 A4 2.09836 -0.01109 0.00000 -0.04706 -0.04706 2.05130 A5 2.09241 0.02104 0.00000 0.08774 0.08774 2.18015 A6 2.09241 -0.00995 0.00000 -0.04068 -0.04068 2.05173 A7 2.09241 0.00250 0.00000 0.01391 0.01391 2.10632 A8 2.09836 0.00604 0.00000 0.03358 0.03358 2.13193 A9 2.09241 -0.00854 0.00000 -0.04748 -0.04748 2.04493 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.063446 0.000450 NO RMS Force 0.019830 0.000300 NO Maximum Displacement 0.242246 0.001800 NO RMS Displacement 0.102332 0.001200 NO Predicted change in Energy=-1.035877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.367947 -0.340387 0.000000 2 1 0 -4.878860 -1.306068 0.000000 3 1 0 -6.451723 -0.334366 0.000000 4 6 0 -4.608293 0.853365 0.000000 5 1 0 -5.151300 1.793947 0.000000 6 6 0 -3.194325 0.913685 0.000000 7 1 0 -2.602701 0.007034 0.000000 8 1 0 -2.657289 1.854907 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082472 0.000000 3 H 1.083793 1.848812 0.000000 4 C 1.414962 2.176318 2.192929 0.000000 5 H 2.145301 3.111963 2.494156 1.086071 0.000000 6 C 2.509447 2.786568 3.488305 1.415254 2.145836 7 H 2.786985 2.627762 3.864133 2.176850 3.112622 8 H 3.488120 3.863566 4.380713 2.193059 2.494757 6 7 8 6 C 0.000000 7 H 1.082606 0.000000 8 H 1.083655 1.848680 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254719 -0.199629 0.000000 2 1 0 -1.313937 -1.280481 0.000000 3 1 0 -2.190316 0.347421 0.000000 4 6 0 0.000000 0.454434 0.000000 5 1 0 -0.000028 1.540505 0.000000 6 6 0 1.254728 -0.200242 0.000000 7 1 0 1.313825 -1.281234 0.000000 8 1 0 2.190397 0.346414 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.9007141 9.9222445 8.3796815 Standard basis: STO-3G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 3 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. 20 basis functions, 60 primitive gaussians, 20 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.9694601051 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 20 RedAO= T EigKep= 2.95D-01 NBF= 17 3 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\a)\retry\allyl fragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000249 Ang= -0.03 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") Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0431 S= 0.6372 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=858635. 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. SCF Done: E(UHF) = -115.053971960 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0062 = 0.0000 = 0.0000 = 0.5000 = 1.1167 S= 0.6691 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1167, after 0.7750 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006960847 0.004276738 0.000000000 2 1 -0.000725057 0.000354409 0.000000000 3 1 0.002773432 0.001722827 0.000000000 4 6 0.000595181 -0.000800443 0.000000000 5 1 0.000627156 -0.000988959 0.000000000 6 6 -0.007347263 -0.004031581 0.000000000 7 1 -0.000056301 0.000881497 0.000000000 8 1 -0.002827995 -0.001414488 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007347263 RMS 0.002593550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010416808 RMS 0.003422886 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= -7.56D-03 DEPred=-1.04D-02 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5742D-01 Trust test= 7.30D-01 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.15881 0.16000 0.16000 0.16000 0.16383 Eigenvalues --- 0.22995 0.37158 0.37230 0.37230 0.37230 Eigenvalues --- 0.37678 0.53929 0.61779 RFO step: Lambda=-8.54117737D-05 EMin= 2.68137380D-02 Quartic linear search produced a step of -0.16817. Iteration 1 RMS(Cart)= 0.01615211 RMS(Int)= 0.00005521 Iteration 2 RMS(Cart)= 0.00005997 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.10D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04558 -0.00064 -0.00396 0.00215 -0.00181 2.04376 R2 2.04807 -0.00276 -0.00438 -0.00220 -0.00659 2.04149 R3 2.67389 -0.01020 -0.01899 0.00220 -0.01680 2.65709 R4 2.05238 -0.00117 -0.00511 0.00201 -0.00309 2.04928 R5 2.67444 -0.01042 -0.01908 0.00194 -0.01714 2.65730 R6 2.04583 -0.00077 -0.00401 0.00191 -0.00210 2.04373 R7 2.04781 -0.00263 -0.00434 -0.00194 -0.00628 2.04153 A1 2.04516 0.00085 0.00795 -0.00147 0.00648 2.05164 A2 2.10606 0.00185 -0.00130 0.01058 0.00928 2.11534 A3 2.13197 -0.00271 -0.00665 -0.00911 -0.01576 2.11620 A4 2.05130 0.00225 0.00791 0.00211 0.01003 2.06133 A5 2.18015 -0.00440 -0.01476 -0.00451 -0.01926 2.16089 A6 2.05173 0.00215 0.00684 0.00239 0.00923 2.06096 A7 2.10632 0.00179 -0.00234 0.01104 0.00871 2.11503 A8 2.13193 -0.00269 -0.00565 -0.00979 -0.01544 2.11649 A9 2.04493 0.00090 0.00798 -0.00125 0.00673 2.05167 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010417 0.000450 NO RMS Force 0.003423 0.000300 NO Maximum Displacement 0.034311 0.001800 NO RMS Displacement 0.016185 0.001200 NO Predicted change in Energy=-2.768657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.354049 -0.335942 0.000000 2 1 0 -4.864986 -1.300561 0.000000 3 1 0 -6.434284 -0.323399 0.000000 4 6 0 -4.610717 0.857582 0.000000 5 1 0 -5.152604 1.796919 0.000000 6 6 0 -3.205302 0.904091 0.000000 7 1 0 -2.615052 -0.002132 0.000000 8 1 0 -2.675445 1.845560 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081514 0.000000 3 H 1.080308 1.848659 0.000000 4 C 1.406074 2.173071 2.172582 0.000000 5 H 2.142354 3.110805 2.477590 1.084433 0.000000 6 C 2.480886 2.759537 3.454425 1.406184 2.142225 7 H 2.759263 2.597715 3.832721 2.172968 3.110588 8 H 3.454543 3.833037 4.339729 2.172873 2.477637 6 7 8 6 C 0.000000 7 H 1.081497 0.000000 8 H 1.080330 1.848679 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240445 -0.202545 0.000000 2 1 0 -1.299114 -1.282466 0.000000 3 1 0 -2.169736 0.348349 0.000000 4 6 0 0.000000 0.459527 0.000000 5 1 0 0.000280 1.543960 0.000000 6 6 0 1.240441 -0.202787 0.000000 7 1 0 1.298602 -1.282719 0.000000 8 1 0 2.169994 0.347707 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.3119447 10.1441935 8.5225275 Standard basis: STO-3G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 3 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. 20 basis functions, 60 primitive gaussians, 20 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.3427490061 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 20 RedAO= T EigKep= 2.88D-01 NBF= 17 3 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\a)\retry\allyl fragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000039 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") Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.1136 S= 0.6677 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=858635. 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. SCF Done: E(UHF) = -115.054284669 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 1.1022 S= 0.6629 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1022, after 0.7729 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000647288 0.001231491 0.000000000 2 1 -0.000249978 0.000122705 0.000000000 3 1 -0.000611121 -0.000450811 0.000000000 4 6 0.000875965 -0.001293275 0.000000000 5 1 0.000070858 -0.000182891 0.000000000 6 6 -0.001448174 0.000004521 0.000000000 7 1 0.000052568 0.000275195 0.000000000 8 1 0.000662594 0.000293067 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448174 RMS 0.000568946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751991 RMS 0.000379653 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= -3.13D-04 DEPred=-2.77D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 8.4853D-01 1.3311D-01 Trust test= 1.13D+00 RLast= 4.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.15972 0.16000 0.16000 0.16000 0.16885 Eigenvalues --- 0.23351 0.36970 0.37230 0.37230 0.37230 Eigenvalues --- 0.38437 0.53330 0.53933 RFO step: Lambda=-1.12082691D-05 EMin= 2.68137380D-02 Quartic linear search produced a step of -0.03851. Iteration 1 RMS(Cart)= 0.00172838 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04376 -0.00022 0.00007 -0.00067 -0.00060 2.04317 R2 2.04149 0.00061 0.00025 0.00119 0.00144 2.04293 R3 2.65709 -0.00065 0.00065 -0.00212 -0.00147 2.65562 R4 2.04928 -0.00019 0.00012 -0.00066 -0.00055 2.04874 R5 2.65730 -0.00071 0.00066 -0.00225 -0.00159 2.65572 R6 2.04373 -0.00020 0.00008 -0.00063 -0.00055 2.04318 R7 2.04153 0.00058 0.00024 0.00114 0.00138 2.04291 A1 2.05164 -0.00043 -0.00025 -0.00226 -0.00251 2.04913 A2 2.11534 -0.00008 -0.00036 0.00006 -0.00030 2.11504 A3 2.11620 0.00051 0.00061 0.00220 0.00281 2.11901 A4 2.06133 -0.00041 -0.00039 -0.00130 -0.00168 2.05964 A5 2.16089 0.00075 0.00074 0.00226 0.00300 2.16390 A6 2.06096 -0.00035 -0.00036 -0.00096 -0.00132 2.05965 A7 2.11503 -0.00003 -0.00034 0.00035 0.00002 2.11504 A8 2.11649 0.00046 0.00059 0.00190 0.00250 2.11899 A9 2.05167 -0.00043 -0.00026 -0.00225 -0.00251 2.04915 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.003751 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-6.153798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.354669 -0.335443 0.000000 2 1 0 -4.866971 -1.300398 0.000000 3 1 0 -6.435682 -0.324233 0.000000 4 6 0 -4.609882 0.856254 0.000000 5 1 0 -5.151733 1.795278 0.000000 6 6 0 -3.205375 0.904747 0.000000 7 1 0 -2.613971 -0.000376 0.000000 8 1 0 -2.674156 1.846288 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081197 0.000000 3 H 1.081070 1.847634 0.000000 4 C 1.405293 2.171921 2.174188 0.000000 5 H 2.140363 3.108746 2.478074 1.084144 0.000000 6 C 2.481439 2.761081 3.456194 1.405344 2.140410 7 H 2.761105 2.601167 3.835408 2.171975 3.108795 8 H 3.456169 3.835371 4.342837 2.174213 2.478101 6 7 8 6 C 0.000000 7 H 1.081206 0.000000 8 H 1.081061 1.847645 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240718 -0.201893 0.000000 2 1 0 -1.300616 -1.281430 0.000000 3 1 0 -2.171410 0.348131 0.000000 4 6 0 0.000000 0.458007 0.000000 5 1 0 0.000034 1.542151 0.000000 6 6 0 1.240721 -0.201996 0.000000 7 1 0 1.300551 -1.281546 0.000000 8 1 0 2.171427 0.347983 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.5097333 10.1362347 8.5219415 Standard basis: STO-3G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 3 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. 20 basis functions, 60 primitive gaussians, 20 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.3547204795 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 20 RedAO= T EigKep= 2.88D-01 NBF= 17 3 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\a)\retry\allyl fragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 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") Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.1020 S= 0.6627 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=858635. 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. SCF Done: E(UHF) = -115.054291015 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 1.1010 S= 0.6623 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1010, after 0.7727 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116673 0.000244904 0.000000000 2 1 -0.000011166 -0.000164753 0.000000000 3 1 0.000122181 -0.000050636 0.000000000 4 6 0.000128384 -0.000167748 0.000000000 5 1 -0.000064782 0.000116357 0.000000000 6 6 -0.000189727 0.000212077 0.000000000 7 1 0.000143099 -0.000066031 0.000000000 8 1 -0.000011315 -0.000124171 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244904 RMS 0.000112188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142004 RMS 0.000073081 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.35D-06 DEPred=-6.15D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.07D-03 DXNew= 8.4853D-01 2.1219D-02 Trust test= 1.03D+00 RLast= 7.07D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.14464 0.16000 0.16000 0.16005 0.17259 Eigenvalues --- 0.22068 0.37207 0.37230 0.37230 0.37246 Eigenvalues --- 0.43770 0.52466 0.53975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.43670632D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03689 -0.03689 Iteration 1 RMS(Cart)= 0.00052707 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.84D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04317 0.00014 -0.00002 0.00039 0.00037 2.04353 R2 2.04293 -0.00012 0.00005 -0.00033 -0.00028 2.04264 R3 2.65562 -0.00002 -0.00005 -0.00005 -0.00011 2.65551 R4 2.04874 0.00013 -0.00002 0.00036 0.00034 2.04908 R5 2.65572 -0.00006 -0.00006 -0.00012 -0.00018 2.65554 R6 2.04318 0.00013 -0.00002 0.00037 0.00035 2.04353 R7 2.04291 -0.00011 0.00005 -0.00031 -0.00026 2.04265 A1 2.04913 -0.00009 -0.00009 -0.00058 -0.00068 2.04846 A2 2.11504 0.00008 -0.00001 0.00051 0.00050 2.11554 A3 2.11901 0.00001 0.00010 0.00007 0.00018 2.11919 A4 2.05964 -0.00004 -0.00006 -0.00019 -0.00025 2.05940 A5 2.16390 0.00009 0.00011 0.00040 0.00051 2.16441 A6 2.05965 -0.00004 -0.00005 -0.00021 -0.00026 2.05938 A7 2.11504 0.00008 0.00000 0.00050 0.00050 2.11554 A8 2.11899 0.00001 0.00009 0.00009 0.00018 2.11917 A9 2.04915 -0.00009 -0.00009 -0.00059 -0.00068 2.04847 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.001530 0.001800 YES RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-2.473634D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0811 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.4053 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0841 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.4053 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0812 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0811 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 117.4066 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.1829 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 121.4105 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.0089 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.9821 -DE/DX = 0.0001 ! ! A6 A(5,4,6) 118.009 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.183 -DE/DX = 0.0001 ! ! A8 A(4,6,8) 121.4092 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4078 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.354669 -0.335443 0.000000 2 1 0 -4.866971 -1.300398 0.000000 3 1 0 -6.435682 -0.324233 0.000000 4 6 0 -4.609882 0.856254 0.000000 5 1 0 -5.151733 1.795278 0.000000 6 6 0 -3.205375 0.904747 0.000000 7 1 0 -2.613971 -0.000376 0.000000 8 1 0 -2.674156 1.846288 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081197 0.000000 3 H 1.081070 1.847634 0.000000 4 C 1.405293 2.171921 2.174188 0.000000 5 H 2.140363 3.108746 2.478074 1.084144 0.000000 6 C 2.481439 2.761081 3.456194 1.405344 2.140410 7 H 2.761105 2.601167 3.835408 2.171975 3.108795 8 H 3.456169 3.835371 4.342837 2.174213 2.478101 6 7 8 6 C 0.000000 7 H 1.081206 0.000000 8 H 1.081061 1.847645 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240718 -0.201893 0.000000 2 1 0 -1.300616 -1.281430 0.000000 3 1 0 -2.171410 0.348131 0.000000 4 6 0 0.000000 0.458007 0.000000 5 1 0 0.000034 1.542151 0.000000 6 6 0 1.240721 -0.201996 0.000000 7 1 0 1.300551 -1.281546 0.000000 8 1 0 2.171427 0.347983 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.5097333 10.1362347 8.5219415 ********************************************************************** 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') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -11.01999 -11.01992 -11.01347 -1.01052 -0.89580 Alpha occ. eigenvalues -- -0.71043 -0.60439 -0.55041 -0.48719 -0.46258 Alpha occ. eigenvalues -- -0.41887 -0.30901 Alpha virt. eigenvalues -- 0.38161 0.61484 0.66389 0.67452 0.74804 Alpha virt. eigenvalues -- 0.78025 0.97604 0.98030 Beta occ. eigenvalues -- -11.03507 -10.99391 -10.99389 -0.99632 -0.80803 Beta occ. eigenvalues -- -0.70376 -0.59576 -0.53932 -0.47583 -0.45928 Beta occ. eigenvalues -- -0.36849 Beta virt. eigenvalues -- 0.28418 0.43259 0.62036 0.70047 0.71585 Beta virt. eigenvalues -- 0.77193 0.77458 0.98518 0.98670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914627 0.388897 0.390450 0.477427 -0.026473 -0.028273 2 H 0.388897 0.601214 -0.023597 -0.023354 0.001692 -0.003182 3 H 0.390450 -0.023597 0.599688 -0.023015 -0.003647 0.001240 4 C 0.477427 -0.023354 -0.023015 4.810353 0.390593 0.477396 5 H -0.026473 0.001692 -0.003647 0.390593 0.607031 -0.026471 6 C -0.028273 -0.003182 0.001240 0.477396 -0.026471 4.914652 7 H -0.003181 0.000599 0.000015 -0.023352 0.001692 0.388895 8 H 0.001240 0.000015 -0.000031 -0.023015 -0.003646 0.390451 7 8 1 C -0.003181 0.001240 2 H 0.000599 0.000015 3 H 0.000015 -0.000031 4 C -0.023352 -0.023015 5 H 0.001692 -0.003646 6 C 0.388895 0.390451 7 H 0.601215 -0.023596 8 H -0.023596 0.599686 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.082360 -0.006198 -0.005897 -0.000435 -0.001209 -0.006376 2 H -0.006198 -0.071929 0.000125 0.000256 0.000009 0.000067 3 H -0.005897 0.000125 -0.073199 0.000199 0.000128 0.000029 4 C -0.000435 0.000256 0.000199 -0.879405 0.006504 -0.000436 5 H -0.001209 0.000009 0.000128 0.006504 0.056076 -0.001209 6 C -0.006376 0.000067 0.000029 -0.000436 -0.001209 1.082445 7 H 0.000067 0.000130 -0.000002 0.000256 0.000009 -0.006198 8 H 0.000029 -0.000002 -0.000002 0.000199 0.000128 -0.005898 7 8 1 C 0.000067 0.000029 2 H 0.000130 -0.000002 3 H -0.000002 -0.000002 4 C 0.000256 0.000199 5 H 0.000009 0.000128 6 C -0.006198 -0.005898 7 H -0.071935 0.000125 8 H 0.000125 -0.073203 Mulliken charges and spin densities: 1 2 1 C -0.114713 1.062340 2 H 0.057716 -0.077542 3 H 0.058897 -0.078619 4 C -0.063033 -0.872863 5 H 0.059229 0.060434 6 C -0.114708 1.062423 7 H 0.057715 -0.077549 8 H 0.058897 -0.078624 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.001900 0.906178 4 C -0.003804 -0.812429 6 C 0.001904 0.906250 Electronic spatial extent (au): = 178.9756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0131 Z= 0.0000 Tot= 0.0131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3911 YY= -17.1147 ZZ= -19.1920 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5082 YY= 0.7846 ZZ= -1.2928 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4767 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.9528 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0118 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.2665 YYYY= -45.3072 ZZZZ= -15.3861 XXXY= 0.0024 XXXZ= 0.0000 YYYX= 0.0025 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.2111 XXZZ= -31.1271 YYZZ= -11.3633 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0009 N-N= 6.435472047951D+01 E-N=-3.967210645197D+02 KE= 1.143752627901D+02 Symmetry A' KE= 1.103212577472D+02 Symmetry A" KE= 4.054005042893D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.21543 242.18489 86.41759 80.78418 2 H(1) -0.02766 -123.62469 -44.11236 -41.23676 3 H(1) -0.02812 -125.68976 -44.84923 -41.92559 4 C(13) -0.20129 -226.28686 -80.74477 -75.48117 5 H(1) 0.02148 96.02984 34.26583 32.03211 6 C(13) 0.21545 242.20809 86.42587 80.79192 7 H(1) -0.02766 -123.63536 -44.11617 -41.24032 8 H(1) -0.02812 -125.69550 -44.85128 -41.92750 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.482774 -0.477675 0.960449 2 Atom -0.070460 0.098900 -0.028440 3 Atom 0.050383 -0.024042 -0.026341 4 Atom 0.391653 0.328723 -0.720376 5 Atom 0.058635 -0.065645 0.007010 6 Atom -0.482804 -0.477716 0.960520 7 Atom -0.070467 0.098909 -0.028442 8 Atom 0.050396 -0.024052 -0.026343 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.020530 0.000000 0.000000 2 Atom 0.004388 0.000000 0.000000 3 Atom -0.085174 0.000000 0.000000 4 Atom 0.000003 0.000000 0.000000 5 Atom -0.000004 0.000000 0.000000 6 Atom 0.020523 0.000000 0.000000 7 Atom -0.004378 0.000000 0.000000 8 Atom 0.085179 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5009 -67.218 -23.985 -22.421 0.7494 0.6621 0.0000 1 C(13) Bbb -0.4595 -61.665 -22.004 -20.569 -0.6621 0.7494 0.0000 Bcc 0.9604 128.883 45.989 42.991 0.0000 0.0000 1.0000 Baa -0.0706 -37.655 -13.436 -12.560 0.9997 -0.0259 0.0000 2 H(1) Bbb -0.0284 -15.174 -5.414 -5.062 0.0000 0.0000 1.0000 Bcc 0.0990 52.829 18.851 17.622 0.0259 0.9997 0.0000 Baa -0.0798 -42.566 -15.188 -14.198 0.5476 0.8368 0.0000 3 H(1) Bbb -0.0263 -14.054 -5.015 -4.688 0.0000 0.0000 1.0000 Bcc 0.1061 56.620 20.203 18.886 0.8368 -0.5476 0.0000 Baa -0.7204 -96.668 -34.493 -32.245 0.0000 0.0000 1.0000 4 C(13) Bbb 0.3287 44.111 15.740 14.714 -0.0001 1.0000 0.0000 Bcc 0.3917 52.556 18.753 17.531 1.0000 0.0001 0.0000 Baa -0.0656 -35.025 -12.498 -11.683 0.0000 1.0000 0.0000 5 H(1) Bbb 0.0070 3.740 1.335 1.248 0.0000 0.0000 1.0000 Bcc 0.0586 31.285 11.163 10.435 1.0000 0.0000 0.0000 Baa -0.5009 -67.221 -23.986 -22.423 0.7493 -0.6622 0.0000 6 C(13) Bbb -0.4596 -61.671 -22.006 -20.571 0.6622 0.7493 0.0000 Bcc 0.9605 128.893 45.992 42.994 0.0000 0.0000 1.0000 Baa -0.0706 -37.658 -13.437 -12.561 0.9997 0.0258 0.0000 7 H(1) Bbb -0.0284 -15.176 -5.415 -5.062 0.0000 0.0000 1.0000 Bcc 0.0990 52.834 18.852 17.623 -0.0258 0.9997 0.0000 Baa -0.0798 -42.570 -15.190 -14.200 -0.5475 0.8368 0.0000 8 H(1) Bbb -0.0263 -14.056 -5.015 -4.688 0.0000 0.0000 1.0000 Bcc 0.1061 56.625 20.205 18.888 0.8368 0.5475 0.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|UHF|STO-3G|C3H5(2)|JS4913|08-Feb-2 016|0||# opt=noeigen hf/sto-3g geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,2|C,-5.3546694387,-0.3354429893,0.|H,-4.866 9711877,-1.3003980878,0.|H,-6.435681506,-0.3242328621,0.|C,-4.60988182 1,0.8562536032,0.|H,-5.1517326913,1.7952779298,0.|C,-3.2053746436,0.90 47471865,0.|H,-2.6139707607,-0.0003761418,0.|H,-2.6741563511,1.8462881 514,0.||Version=EM64W-G09RevD.01|State=2-A"|HF=-115.054291|S2=1.100962 |S2-1=0.|S2A=0.772726|RMSD=8.674e-009|RMSF=1.122e-004|Dipole=-0.002570 2,0.0044647,0.|Quadrupole=0.4291718,0.5319729,-0.9611447,-0.0889825,0. ,0.|PG=CS [SG(C3H5)]||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 17:19:05 2016.