Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4448. 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 10-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk Default route: MaxDisk=10GB -------------------------------- # 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=3,69=1/1; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 1.42145 0.28463 0.42827 C 2.74736 0.28463 0.42827 H 0.82783 -0.63938 0.42825 H 3.34095 -0.63941 0.42825 H 3.34098 1.20865 0.42829 C 0.58912 1.58033 0.42827 H 0.82087 2.15312 -0.44529 H 0.82059 2.15294 1.30202 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) 1.54 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) 122.718 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.7159 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) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0002 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.9988 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0016 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 59.9889 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -60.0111 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -120.0098 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 119.9902 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 1.421447 0.284631 0.428268 2 6 0 2.747363 0.284631 0.428268 3 1 0 0.827831 -0.639383 0.428246 4 1 0 3.340948 -0.639407 0.428249 5 1 0 3.340979 1.208645 0.428294 6 6 0 0.589117 1.580327 0.428268 7 1 0 0.820875 2.153120 -0.445285 8 1 0 0.820589 2.152937 1.302017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098263 2.130353 0.000000 4 H 2.130336 1.098267 2.513117 0.000000 5 H 2.130353 1.098263 3.119474 1.848052 0.000000 6 C 1.540000 2.517311 2.232508 3.535505 2.776850 7 H 2.148263 2.822358 2.925949 3.861611 2.829505 8 H 2.148263 2.822492 2.925847 3.861718 2.829743 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089002 0.501317 -0.000008 2 6 0 -1.170169 -0.266232 -0.000008 3 1 0 -0.139856 1.598402 -0.000030 4 1 0 -2.189094 0.143623 -0.000027 5 1 0 -1.119315 -1.363317 0.000018 6 6 0 1.339745 -0.073386 -0.000008 7 1 0 1.482346 -0.674609 -0.873561 8 1 0 1.482473 -0.674295 0.873741 --------------------------------------------------------------------- Rotational constants (GHZ): 46.7614417 10.0743401 8.7291409 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.0333587169 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= 37 RedAO= T EigKep= 1.27D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=1329039. 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(UHF) = -115.776741655 A.U. after 63 cycles NFock= 63 Conv=0.42D-08 -V/T= 2.0031 = 0.0000 = 0.0000 = 0.5000 = 0.8544 S= 0.5509 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.8544, after 0.7532 ********************************************************************** 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 -- -11.19135 -11.17871 -11.17364 -1.06693 -0.94062 Alpha occ. eigenvalues -- -0.75460 -0.62798 -0.58842 -0.58773 -0.48278 Alpha occ. eigenvalues -- -0.41670 -0.37612 Alpha virt. eigenvalues -- 0.18556 0.30094 0.30463 0.31875 0.36435 Alpha virt. eigenvalues -- 0.37046 0.48377 0.56908 0.88818 0.92982 Alpha virt. eigenvalues -- 0.95723 0.98920 1.01912 1.05334 1.11585 Alpha virt. eigenvalues -- 1.12566 1.24242 1.30334 1.34984 1.37280 Alpha virt. eigenvalues -- 1.41298 1.58999 1.70058 1.94239 2.04071 Beta occ. eigenvalues -- -11.18898 -11.16417 -11.16369 -1.05386 -0.87023 Beta occ. eigenvalues -- -0.74945 -0.61258 -0.57845 -0.57205 -0.47132 Beta occ. eigenvalues -- -0.36824 Beta virt. eigenvalues -- 0.13852 0.18296 0.30570 0.31748 0.32987 Beta virt. eigenvalues -- 0.37315 0.39463 0.49998 0.57335 0.91761 Beta virt. eigenvalues -- 0.95625 0.97952 1.01369 1.05414 1.10637 Beta virt. eigenvalues -- 1.11090 1.13815 1.24640 1.30811 1.36290 Beta virt. eigenvalues -- 1.37419 1.41990 1.59360 1.70677 1.97557 Beta virt. eigenvalues -- 2.04180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.344377 0.497017 0.392170 -0.044983 -0.052824 0.270474 2 C 0.497017 5.243486 -0.037261 0.390508 0.396490 -0.084285 3 H 0.392170 -0.037261 0.447356 -0.001717 0.001858 -0.035978 4 H -0.044983 0.390508 -0.001717 0.464685 -0.022298 0.002185 5 H -0.052824 0.396490 0.001858 -0.022298 0.473604 -0.001718 6 C 0.270474 -0.084285 -0.035978 0.002185 -0.001718 5.488693 7 H -0.059890 0.001226 0.001548 -0.000053 0.000737 0.368957 8 H -0.059889 0.001226 0.001548 -0.000053 0.000737 0.368953 7 8 1 C -0.059890 -0.059889 2 C 0.001226 0.001226 3 H 0.001548 0.001548 4 H -0.000053 -0.000053 5 H 0.000737 0.000737 6 C 0.368957 0.368953 7 H 0.508362 -0.034146 8 H -0.034146 0.508364 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.630416 0.009690 0.019208 0.002004 0.002635 -0.019624 2 C 0.009690 0.533700 -0.007141 -0.013056 -0.008770 -0.025636 3 H 0.019208 -0.007141 0.050947 0.000752 0.000004 -0.009920 4 H 0.002004 -0.013056 0.000752 -0.022254 0.001544 0.000750 5 H 0.002635 -0.008770 0.000004 0.001544 -0.035224 -0.000139 6 C -0.019624 -0.025636 -0.009920 0.000750 -0.000139 1.418722 7 H 0.013792 -0.001255 0.000252 0.000030 -0.000036 -0.027442 8 H 0.013793 -0.001255 0.000252 0.000030 -0.000036 -0.027442 7 8 1 C 0.013792 0.013793 2 C -0.001255 -0.001255 3 H 0.000252 0.000252 4 H 0.000030 0.000030 5 H -0.000036 -0.000036 6 C -0.027442 -0.027442 7 H -0.092268 0.011549 8 H 0.011549 -0.092272 Mulliken charges and spin densities: 1 2 1 C -0.286452 -0.588918 2 C -0.408406 0.486277 3 H 0.230477 0.054353 4 H 0.211726 -0.030199 5 H 0.203414 -0.040023 6 C -0.377280 1.309269 7 H 0.213258 -0.095378 8 H 0.213261 -0.095381 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.055975 -0.534565 2 C 0.006735 0.416055 6 C 0.049240 1.118509 Electronic spatial extent (au): = 181.0259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2393 Y= -0.3989 Z= 0.0001 Tot= 0.4652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8351 YY= -18.2634 ZZ= -21.2885 XY= -0.6686 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0394 YY= 1.5322 ZZ= -1.4928 XY= -0.6686 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9075 YYY= 0.1511 ZZZ= 0.0005 XYY= -0.8138 XXY= -1.4760 XXZ= 0.0004 XZZ= 1.8672 YZZ= -1.0425 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.2706 YYYY= -46.5208 ZZZZ= -28.2646 XXXY= -4.1834 XXXZ= 0.0002 YYYX= 0.2310 YYYZ= 0.0000 ZZZX= -0.0003 ZZZY= -0.0003 XXYY= -36.6112 XXZZ= -34.1416 YYZZ= -13.6138 XXYZ= -0.0001 YYXZ= -0.0006 ZZXY= -1.3940 N-N= 6.403335871687D+01 E-N=-3.968583703438D+02 KE= 1.154167597690D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.12009 -135.00176 -48.17198 -45.03174 2 C(13) 0.11029 123.98484 44.24087 41.35689 3 H(1) 0.01734 77.52079 27.66135 25.85815 4 H(1) -0.00755 -33.76343 -12.04763 -11.26227 5 H(1) -0.00976 -43.63396 -15.56968 -14.55472 6 C(13) 0.39075 439.27463 156.74411 146.52625 7 H(1) -0.02181 -97.47269 -34.78068 -32.51339 8 H(1) -0.02181 -97.47789 -34.78253 -32.51512 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.178686 0.136398 -0.315083 2 Atom -0.128008 -0.158848 0.286856 3 Atom 0.034323 -0.028096 -0.006227 4 Atom 0.022611 -0.016211 -0.006400 5 Atom -0.016677 0.026785 -0.010107 6 Atom 0.117738 0.307447 -0.425184 7 Atom -0.044078 0.003196 0.040882 8 Atom -0.044073 0.003147 0.040926 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.025565 -0.000001 -0.000003 2 Atom -0.002272 0.000010 0.000014 3 Atom -0.009759 0.000000 0.000001 4 Atom -0.022867 0.000001 0.000000 5 Atom -0.000152 0.000000 0.000000 6 Atom 0.624978 -0.000151 -0.000177 7 Atom 0.016224 -0.022125 0.069248 8 Atom 0.016223 0.022132 -0.069237 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3151 -42.281 -15.087 -14.103 0.0000 0.0000 1.0000 1 C(13) Bbb 0.1244 16.689 5.955 5.567 -0.4258 0.9048 0.0000 Bcc 0.1907 25.592 9.132 8.537 0.9048 0.4258 0.0000 Baa -0.1590 -21.338 -7.614 -7.118 0.0731 0.9973 0.0000 2 C(13) Bbb -0.1278 -17.155 -6.121 -5.722 0.9973 -0.0731 0.0000 Bcc 0.2869 38.493 13.735 12.840 0.0000 0.0000 1.0000 Baa -0.0296 -15.786 -5.633 -5.266 0.1510 0.9885 0.0000 3 H(1) Bbb -0.0062 -3.322 -1.185 -1.108 0.0000 0.0000 1.0000 Bcc 0.0358 19.108 6.818 6.374 0.9885 -0.1510 0.0000 Baa -0.0268 -14.296 -5.101 -4.769 0.4200 0.9075 0.0000 4 H(1) Bbb -0.0064 -3.415 -1.219 -1.139 0.0000 0.0000 1.0000 Bcc 0.0332 17.711 6.320 5.908 0.9075 -0.4200 0.0000 Baa -0.0167 -8.899 -3.175 -2.968 1.0000 0.0035 0.0000 5 H(1) Bbb -0.0101 -5.393 -1.924 -1.799 0.0000 0.0000 1.0000 Bcc 0.0268 14.291 5.099 4.767 -0.0035 1.0000 0.0000 Baa -0.4252 -57.056 -20.359 -19.032 0.0000 0.0003 1.0000 6 C(13) Bbb -0.4195 -56.299 -20.089 -18.779 0.7583 -0.6519 0.0002 Bcc 0.8447 113.354 40.448 37.811 0.6519 0.7583 -0.0002 Baa -0.0735 -39.237 -14.001 -13.088 0.6705 -0.5702 0.4747 7 H(1) Bbb -0.0207 -11.051 -3.943 -3.686 0.7397 0.5635 -0.3679 Bcc 0.0943 50.288 17.944 16.774 -0.0578 0.5978 0.7996 Baa -0.0735 -39.237 -14.001 -13.088 0.6704 -0.5703 -0.4746 8 H(1) Bbb -0.0207 -11.051 -3.943 -3.686 0.7397 0.5637 0.3676 Bcc 0.0943 50.289 17.944 16.775 0.0579 -0.5975 0.7998 --------------------------------------------------------------------------------- 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 -0.029368077 -0.003894747 -0.000005858 2 6 0.017143414 -0.003993517 -0.000000088 3 1 0.014411492 0.009592138 0.000001885 4 1 -0.011793485 0.013081490 0.000001290 5 1 -0.011053634 -0.012086638 -0.000001515 6 6 0.052426364 -0.014693059 0.000006591 7 1 -0.015879789 0.005998694 -0.011887966 8 1 -0.015886286 0.005995639 0.011885661 ------------------------------------------------------------------- Cartesian Forces: Max 0.052426364 RMS 0.015664657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022558967 RMS 0.011417058 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.03069 0.03069 0.05087 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.28519 0.33875 0.33875 0.33875 Eigenvalues --- 0.37230 0.37230 0.60481 RFO step: Lambda=-2.29221346D-02 EMin= 2.36824052D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.10322932 RMS(Int)= 0.02077079 Iteration 2 RMS(Cart)= 0.01424795 RMS(Int)= 0.01403419 Iteration 3 RMS(Cart)= 0.00022495 RMS(Int)= 0.01403301 Iteration 4 RMS(Cart)= 0.00000607 RMS(Int)= 0.01403301 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.01403301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.00570 0.00000 -0.00870 -0.00870 2.49691 R2 2.07542 -0.01586 0.00000 -0.04200 -0.04200 2.03341 R3 2.91018 -0.01344 0.00000 -0.04177 -0.04177 2.86840 R4 2.07542 -0.01738 0.00000 -0.04603 -0.04603 2.02939 R5 2.07542 -0.01614 0.00000 -0.04276 -0.04276 2.03266 R6 2.02201 0.00948 0.00000 0.02297 0.02297 2.04498 R7 2.02201 0.00948 0.00000 0.02297 0.02297 2.04498 A1 2.14183 -0.00736 0.00000 -0.03836 -0.03836 2.10348 A2 2.14180 0.00033 0.00000 0.00128 0.00128 2.14308 A3 1.99956 0.00704 0.00000 0.03707 0.03707 2.03663 A4 2.14180 -0.00203 0.00000 -0.01064 -0.01064 2.13115 A5 2.14183 -0.00186 0.00000 -0.00971 -0.00971 2.13212 A6 1.99956 0.00389 0.00000 0.02036 0.02036 2.01991 A7 1.91063 0.02256 0.00000 0.17688 0.14243 2.05306 A8 1.91063 0.02256 0.00000 0.17689 0.14244 2.05307 A9 1.91063 0.00020 0.00000 0.11857 0.07568 1.98631 D1 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D3 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 1.04700 0.01394 0.00000 0.18089 0.19221 1.23921 D6 -1.04739 -0.01394 0.00000 -0.18097 -0.19229 -1.23968 D7 -2.09457 0.01394 0.00000 0.18086 0.19218 -1.90239 D8 2.09422 -0.01394 0.00000 -0.18099 -0.19231 1.90191 Item Value Threshold Converged? Maximum Force 0.022559 0.000450 NO RMS Force 0.011417 0.000300 NO Maximum Displacement 0.235188 0.001800 NO RMS Displacement 0.096477 0.001200 NO Predicted change in Energy=-1.543273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461280 0.297230 0.428269 2 6 0 2.781761 0.250420 0.428260 3 1 0 0.882326 -0.609778 0.428264 4 1 0 3.319946 -0.678899 0.428255 5 1 0 3.386229 1.140147 0.428264 6 6 0 0.684980 1.601593 0.428287 7 1 0 0.696496 2.192510 -0.478214 8 1 0 0.696133 2.192279 1.334943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321310 0.000000 3 H 1.076035 2.085136 0.000000 4 H 2.099397 1.073907 2.438600 0.000000 5 H 2.101413 1.075637 3.054794 1.820253 0.000000 6 C 1.517894 2.494425 2.220159 3.484779 2.740379 7 H 2.235775 2.990274 2.951110 3.993640 3.027182 8 H 2.235781 2.990440 2.950976 3.993763 3.027484 6 7 8 6 C 0.000000 7 H 1.082155 0.000000 8 H 1.082155 1.813157 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 -0.098225 0.486672 -0.000010 2 6 0 -1.180414 -0.271436 -0.000018 3 1 0 -0.182503 1.559402 -0.000015 4 1 0 -2.169818 0.146125 -0.000024 5 1 0 -1.126911 -1.345742 -0.000015 6 6 0 1.307169 -0.086801 0.000009 7 1 0 1.653952 -0.565400 -0.906492 8 1 0 1.654102 -0.564998 0.906665 --------------------------------------------------------------------- Rotational constants (GHZ): 48.6956555 9.9894061 8.7653352 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.2882613596 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= 37 RedAO= T EigKep= 1.29D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000003 -0.007117 Ang= 0.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8539 S= 0.5507 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1329025. 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) = -115.789068871 A.U. after 18 cycles NFock= 18 Conv=0.36D-08 -V/T= 2.0025 = 0.0000 = 0.0000 = 0.5000 = 0.8489 S= 0.5483 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.8489, after 0.7533 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 -0.014229263 0.013021891 -0.000000443 2 6 0.006526591 -0.001155462 -0.000001402 3 1 0.000663282 -0.000088191 0.000002156 4 1 -0.001197942 -0.000490371 -0.000000127 5 1 -0.001408723 -0.000153440 -0.000000283 6 6 0.019467046 -0.001635701 0.000002064 7 1 -0.004908742 -0.004748266 0.000507173 8 1 -0.004912248 -0.004750462 -0.000509138 ------------------------------------------------------------------- Cartesian Forces: Max 0.019467046 RMS 0.006108741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014501381 RMS 0.003917172 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.23D-02 DEPred=-1.54D-02 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-01 DXNew= 5.0454D-01 1.3623D+00 Trust test= 7.99D-01 RLast= 4.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01704 0.03069 0.03069 0.03877 Eigenvalues --- 0.15620 0.16000 0.16000 0.16000 0.17414 Eigenvalues --- 0.22059 0.26151 0.33844 0.33875 0.34107 Eigenvalues --- 0.37230 0.38374 0.60888 RFO step: Lambda=-3.31585364D-03 EMin= 2.36824047D-03 Quartic linear search produced a step of 0.48210. Iteration 1 RMS(Cart)= 0.07149723 RMS(Int)= 0.01539946 Iteration 2 RMS(Cart)= 0.00866582 RMS(Int)= 0.01285394 Iteration 3 RMS(Cart)= 0.00013519 RMS(Int)= 0.01285331 Iteration 4 RMS(Cart)= 0.00000395 RMS(Int)= 0.01285331 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.01285331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49691 0.00398 -0.00420 0.01447 0.01027 2.50719 R2 2.03341 -0.00028 -0.02025 0.02032 0.00007 2.03348 R3 2.86840 -0.01450 -0.02014 -0.05513 -0.07527 2.79313 R4 2.02939 -0.00018 -0.02219 0.02286 0.00067 2.03006 R5 2.03266 -0.00092 -0.02061 0.01788 -0.00274 2.02992 R6 2.04498 -0.00307 0.01107 -0.02426 -0.01319 2.03179 R7 2.04498 -0.00307 0.01107 -0.02426 -0.01319 2.03179 A1 2.10348 -0.00193 -0.01849 0.00472 -0.01377 2.08971 A2 2.14308 0.00262 0.00062 0.01724 0.01786 2.16094 A3 2.03663 -0.00070 0.01787 -0.02196 -0.00409 2.03254 A4 2.13115 -0.00100 -0.00513 -0.00397 -0.00910 2.12205 A5 2.13212 -0.00059 -0.00468 -0.00063 -0.00531 2.12681 A6 2.01991 0.00160 0.00981 0.00460 0.01442 2.03433 A7 2.05306 0.00166 0.06866 0.00016 0.03349 2.08655 A8 2.05307 0.00166 0.06867 0.00015 0.03349 2.08656 A9 1.98631 0.00249 0.03648 0.08268 0.08210 2.06841 D1 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D3 3.14158 0.00000 -0.00001 0.00002 0.00000 3.14159 D4 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D5 1.23921 0.00489 0.09266 0.07801 0.17555 1.41476 D6 -1.23968 -0.00489 -0.09270 -0.07911 -0.17669 -1.41637 D7 -1.90239 0.00489 0.09265 0.07802 0.17555 -1.72683 D8 1.90191 -0.00489 -0.09272 -0.07910 -0.17669 1.72522 Item Value Threshold Converged? Maximum Force 0.014501 0.000450 NO RMS Force 0.003917 0.000300 NO Maximum Displacement 0.144784 0.001800 NO RMS Displacement 0.069069 0.001200 NO Predicted change in Energy=-2.221110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484016 0.342298 0.428331 2 6 0 2.807052 0.243154 0.428199 3 1 0 0.882020 -0.549628 0.428475 4 1 0 3.299745 -0.711464 0.428235 5 1 0 3.440606 1.110617 0.428042 6 6 0 0.755578 1.628393 0.428295 7 1 0 0.620617 2.161347 -0.495692 8 1 0 0.619517 2.160786 1.352443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326745 0.000000 3 H 1.076073 2.081887 0.000000 4 H 2.099354 1.074263 2.423136 0.000000 5 H 2.102036 1.074189 3.050045 1.827517 0.000000 6 C 1.478061 2.475366 2.181689 3.456547 2.734496 7 H 2.215449 3.051809 2.876074 4.035395 3.147961 8 H 2.215455 3.052352 2.875582 4.035790 3.148955 6 7 8 6 C 0.000000 7 H 1.075177 0.000000 8 H 1.075177 1.848136 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 -0.077962 0.463604 -0.000123 2 6 0 -1.192380 -0.256345 0.000094 3 1 0 -0.136762 1.538069 -0.000388 4 1 0 -2.161576 0.207012 0.000014 5 1 0 -1.173508 -1.330369 0.000349 6 6 0 1.279315 -0.121598 -0.000021 7 1 0 1.708676 -0.465249 -0.923904 8 1 0 1.709333 -0.463427 0.924231 --------------------------------------------------------------------- Rotational constants (GHZ): 51.0776518 10.0056855 8.8723408 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.6755961975 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= 37 RedAO= T EigKep= 1.29D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000179 -0.000025 0.004679 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8488 S= 0.5482 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1329025. 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) = -115.791939341 A.U. after 18 cycles NFock= 18 Conv=0.27D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.8649 S= 0.5559 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.8649, after 0.7543 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 0.000530583 -0.001293868 -0.000000786 2 6 0.000715801 -0.002107679 -0.000007919 3 1 0.000360135 -0.001872222 0.000009647 4 1 -0.000255805 0.000535008 0.000000004 5 1 -0.000232588 -0.000006303 0.000000165 6 6 0.003651232 0.003852169 -0.000002174 7 1 -0.002376950 0.000450808 0.000645070 8 1 -0.002392408 0.000442088 -0.000644008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003852169 RMS 0.001468061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004679842 RMS 0.001503450 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.87D-03 DEPred=-2.22D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 8.4853D-01 1.1226D+00 Trust test= 1.29D+00 RLast= 3.74D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01696 0.01863 0.03069 0.03069 Eigenvalues --- 0.15118 0.16000 0.16000 0.16033 0.17343 Eigenvalues --- 0.21922 0.28164 0.33857 0.33907 0.34849 Eigenvalues --- 0.37230 0.39855 0.61087 RFO step: Lambda=-6.46151385D-04 EMin= 2.36821691D-03 Quartic linear search produced a step of 0.28545. Iteration 1 RMS(Cart)= 0.04302629 RMS(Int)= 0.00488859 Iteration 2 RMS(Cart)= 0.00261702 RMS(Int)= 0.00406860 Iteration 3 RMS(Cart)= 0.00000833 RMS(Int)= 0.00406859 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00406859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50719 0.00034 0.00293 0.00147 0.00440 2.51159 R2 2.03348 0.00135 0.00002 0.01042 0.01044 2.04393 R3 2.79313 0.00468 -0.02149 0.02892 0.00743 2.80056 R4 2.03006 -0.00059 0.00019 0.00341 0.00360 2.03366 R5 2.02992 -0.00014 -0.00078 0.00484 0.00406 2.03399 R6 2.03179 -0.00003 -0.00376 -0.00255 -0.00631 2.02548 R7 2.03179 -0.00003 -0.00376 -0.00254 -0.00631 2.02548 A1 2.08971 -0.00208 -0.00393 -0.01002 -0.01395 2.07576 A2 2.16094 0.00142 0.00510 0.00775 0.01284 2.17378 A3 2.03254 0.00066 -0.00117 0.00227 0.00111 2.03365 A4 2.12205 0.00015 -0.00260 0.00283 0.00023 2.12228 A5 2.12681 -0.00026 -0.00152 -0.00074 -0.00225 2.12456 A6 2.03433 0.00011 0.00411 -0.00209 0.00202 2.03635 A7 2.08655 0.00163 0.00956 0.01360 0.01169 2.09825 A8 2.08656 0.00163 0.00956 0.01360 0.01169 2.09825 A9 2.06841 -0.00216 0.02344 0.00178 0.01368 2.08210 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D5 1.41476 0.00181 0.05011 0.04880 0.09942 1.51418 D6 -1.41637 -0.00182 -0.05044 -0.05651 -0.10745 -1.52382 D7 -1.72683 0.00181 0.05011 0.04879 0.09941 -1.62742 D8 1.72522 -0.00182 -0.05044 -0.05652 -0.10747 1.61776 Item Value Threshold Converged? Maximum Force 0.004680 0.000450 NO RMS Force 0.001503 0.000300 NO Maximum Displacement 0.105442 0.001800 NO RMS Displacement 0.042024 0.001200 NO Predicted change in Energy=-4.165478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502230 0.362137 0.428769 2 6 0 2.824883 0.231633 0.427754 3 1 0 0.888560 -0.528517 0.429989 4 1 0 3.296014 -0.735927 0.428111 5 1 0 3.478075 1.087112 0.426527 6 6 0 0.785706 1.659404 0.428371 7 1 0 0.569963 2.156269 -0.496516 8 1 0 0.563719 2.153393 1.353323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329076 0.000000 3 H 1.081600 2.080187 0.000000 4 H 2.103190 1.076168 2.416372 0.000000 5 H 2.104651 1.076339 3.052188 1.832108 0.000000 6 C 1.481994 2.489332 2.190338 3.469763 2.752520 7 H 2.223552 3.105345 2.857970 4.080575 3.232989 8 H 2.223555 3.108488 2.854945 4.082845 3.238730 6 7 8 6 C 0.000000 7 H 1.071838 0.000000 8 H 1.071839 1.849852 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 -0.077022 0.451820 -0.000756 2 6 0 -1.205708 -0.249969 0.000562 3 1 0 -0.132501 1.531995 -0.002517 4 1 0 -2.168557 0.230717 -0.000089 5 1 0 -1.202998 -1.326303 0.002324 6 6 0 1.281238 -0.141002 0.000032 7 1 0 1.754591 -0.406362 -0.924282 8 1 0 1.758420 -0.395141 0.925532 --------------------------------------------------------------------- Rotational constants (GHZ): 52.2702412 9.8361081 8.7739523 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.4877631736 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= 37 RedAO= T EigKep= 1.31D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001100 -0.000090 0.000662 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8651 S= 0.5560 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1329025. 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) = -115.792477484 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.8707 S= 0.5586 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.8707, after 0.7547 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 -0.000112431 -0.003439233 0.000000627 2 6 -0.000233684 0.000561158 -0.000043295 3 1 0.001272112 0.001635594 0.000053803 4 1 -0.001046282 0.001905249 -0.000001998 5 1 -0.001032322 -0.001460227 0.000001421 6 6 0.004613440 -0.002039714 -0.000014697 7 1 -0.001679229 0.001449241 -0.000969562 8 1 -0.001781603 0.001387932 0.000973702 ------------------------------------------------------------------- Cartesian Forces: Max 0.004613440 RMS 0.001604480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002399879 RMS 0.001200572 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -5.38D-04 DEPred=-4.17D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.4270D+00 6.2918D-01 Trust test= 1.29D+00 RLast= 2.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00993 0.01684 0.03069 0.03069 Eigenvalues --- 0.14722 0.16000 0.16004 0.16067 0.16874 Eigenvalues --- 0.22204 0.31864 0.33857 0.34729 0.35010 Eigenvalues --- 0.37230 0.41490 0.63137 RFO step: Lambda=-2.93636906D-04 EMin= 2.35849511D-03 Quartic linear search produced a step of 0.61603. Iteration 1 RMS(Cart)= 0.03804901 RMS(Int)= 0.00436603 Iteration 2 RMS(Cart)= 0.00243648 RMS(Int)= 0.00347738 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00347738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00347738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51159 -0.00240 0.00271 -0.00488 -0.00217 2.50942 R2 2.04393 -0.00207 0.00643 -0.00894 -0.00250 2.04142 R3 2.80056 0.00014 0.00458 -0.01053 -0.00595 2.79461 R4 2.03366 -0.00217 0.00222 -0.00801 -0.00579 2.02787 R5 2.03399 -0.00179 0.00250 -0.00703 -0.00452 2.02946 R6 2.02548 0.00185 -0.00389 0.00539 0.00151 2.02699 R7 2.02548 0.00185 -0.00389 0.00540 0.00152 2.02700 A1 2.07576 0.00045 -0.00859 0.00527 -0.00332 2.07244 A2 2.17378 -0.00114 0.00791 -0.00741 0.00051 2.17428 A3 2.03365 0.00069 0.00068 0.00213 0.00281 2.03646 A4 2.12228 -0.00019 0.00014 -0.00279 -0.00265 2.11963 A5 2.12456 0.00016 -0.00139 0.00170 0.00031 2.12487 A6 2.03635 0.00003 0.00124 0.00109 0.00234 2.03869 A7 2.09825 0.00096 0.00720 0.00472 0.00211 2.10036 A8 2.09825 0.00095 0.00720 0.00458 0.00197 2.10022 A9 2.08210 -0.00175 0.00843 -0.00237 -0.00380 2.07830 D1 0.00001 0.00000 0.00001 0.00015 0.00015 0.00016 D2 3.14159 0.00000 0.00001 0.00005 0.00006 -3.14153 D3 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14157 D4 -0.00002 0.00000 0.00000 -0.00011 -0.00011 -0.00013 D5 1.51418 0.00080 0.06125 0.00603 0.06686 1.58104 D6 -1.52382 -0.00089 -0.06619 -0.07158 -0.13735 -1.66117 D7 -1.62742 0.00080 0.06124 0.00587 0.06669 -1.56073 D8 1.61776 -0.00090 -0.06620 -0.07174 -0.13752 1.48024 Item Value Threshold Converged? Maximum Force 0.002400 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.117795 0.001800 NO RMS Displacement 0.037691 0.001200 NO Predicted change in Energy=-1.275667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516541 0.378049 0.433035 2 6 0 2.835677 0.225755 0.423942 3 1 0 0.891931 -0.503284 0.443438 4 1 0 3.286849 -0.747890 0.426577 5 1 0 3.501691 1.068176 0.413527 6 6 0 0.822412 1.683866 0.430210 7 1 0 0.552666 2.152117 -0.496356 8 1 0 0.501385 2.128714 1.351955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327929 0.000000 3 H 1.080275 2.076060 0.000000 4 H 2.098040 1.073101 2.407436 0.000000 5 H 2.101779 1.073945 3.046511 1.828776 0.000000 6 C 1.478845 2.485833 2.188295 3.462210 2.749161 7 H 2.222642 3.125693 2.837159 4.091161 3.271019 8 H 2.222562 3.151409 2.811645 4.109742 3.317713 6 7 8 6 C 0.000000 7 H 1.072636 0.000000 8 H 1.072642 1.849171 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 -0.074906 0.444206 -0.006342 2 6 0 -1.210504 -0.244045 0.004638 3 1 0 -0.121649 1.523356 -0.022045 4 1 0 -2.163804 0.248624 -0.001907 5 1 0 -1.220328 -1.317830 0.020366 6 6 0 1.273971 -0.161970 0.001613 7 1 0 1.771409 -0.389072 -0.921169 8 1 0 1.803006 -0.294223 0.925297 --------------------------------------------------------------------- Rotational constants (GHZ): 53.1735269 9.8088916 8.7758316 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.5456966778 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= 37 RedAO= T EigKep= 1.31D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009933 -0.000772 0.001022 Ang= 1.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8705 S= 0.5585 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1329025. 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) = -115.792746201 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.8668 S= 0.5568 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.8668, after 0.7545 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 0.000931898 -0.003279988 0.000012203 2 6 -0.001312662 0.001083058 -0.000343337 3 1 0.000222055 0.000788497 0.000455373 4 1 0.000229858 -0.000047720 -0.000017459 5 1 -0.000008527 -0.000143747 0.000006158 6 6 0.001989068 -0.000901280 -0.000113940 7 1 -0.000633032 0.001508553 -0.000585796 8 1 -0.001418659 0.000992627 0.000586800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003279988 RMS 0.001055521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001442661 RMS 0.000764770 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -2.69D-04 DEPred=-1.28D-04 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.4270D+00 6.4936D-01 Trust test= 2.11D+00 RLast= 2.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.01019 0.01680 0.03069 0.03069 Eigenvalues --- 0.14722 0.16001 0.16052 0.16079 0.16406 Eigenvalues --- 0.22660 0.32336 0.33845 0.34837 0.35350 Eigenvalues --- 0.37230 0.40317 0.62672 RFO step: Lambda=-4.59544833D-04 EMin= 1.18443052D-03 Quartic linear search produced a step of 0.51948. Iteration 1 RMS(Cart)= 0.06278047 RMS(Int)= 0.05319197 Iteration 2 RMS(Cart)= 0.05098303 RMS(Int)= 0.00704319 Iteration 3 RMS(Cart)= 0.00329048 RMS(Int)= 0.00590383 Iteration 4 RMS(Cart)= 0.00001010 RMS(Int)= 0.00590382 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00590382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50942 -0.00118 -0.00113 -0.00180 -0.00293 2.50650 R2 2.04142 -0.00077 -0.00130 0.00142 0.00012 2.04155 R3 2.79461 0.00144 -0.00309 0.00659 0.00349 2.79810 R4 2.02787 0.00014 -0.00301 0.00172 -0.00129 2.02657 R5 2.02946 -0.00012 -0.00235 0.00117 -0.00118 2.02828 R6 2.02699 0.00132 0.00078 0.00196 0.00274 2.02973 R7 2.02700 0.00134 0.00079 0.00202 0.00281 2.02981 A1 2.07244 0.00090 -0.00172 0.00317 0.00144 2.07388 A2 2.17428 -0.00123 0.00026 -0.00350 -0.00324 2.17105 A3 2.03646 0.00033 0.00146 0.00033 0.00179 2.03825 A4 2.11963 0.00020 -0.00138 0.00084 -0.00054 2.11909 A5 2.12487 -0.00002 0.00016 0.00002 0.00018 2.12505 A6 2.03869 -0.00018 0.00121 -0.00086 0.00035 2.03904 A7 2.10036 0.00082 0.00110 -0.00027 -0.01507 2.08529 A8 2.10022 0.00059 0.00102 -0.00231 -0.01719 2.08303 A9 2.07830 -0.00144 -0.00197 -0.01504 -0.03426 2.04404 D1 0.00016 0.00002 0.00008 0.00148 0.00156 0.00172 D2 -3.14153 0.00001 0.00003 0.00102 0.00105 -3.14048 D3 3.14157 0.00000 -0.00001 -0.00018 -0.00019 3.14138 D4 -0.00013 -0.00001 -0.00006 -0.00064 -0.00070 -0.00083 D5 1.58104 -0.00019 0.03473 -0.10429 -0.07246 1.50858 D6 -1.66117 -0.00057 -0.07135 -0.30994 -0.37838 -2.03955 D7 -1.56073 -0.00021 0.03464 -0.10592 -0.07418 -1.63491 D8 1.48024 -0.00059 -0.07144 -0.31157 -0.38010 1.10014 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.366423 0.001800 NO RMS Displacement 0.110952 0.001200 NO Predicted change in Energy=-3.143706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536474 0.400506 0.465002 2 6 0 2.848591 0.217765 0.399877 3 1 0 0.892763 -0.464569 0.531448 4 1 0 3.277270 -0.765191 0.410380 5 1 0 3.531325 1.043304 0.333740 6 6 0 0.875047 1.725225 0.455667 7 1 0 0.640199 2.192136 -0.482682 8 1 0 0.307482 2.036327 1.312897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326381 0.000000 3 H 1.080340 2.075609 0.000000 4 H 2.095759 1.072417 2.406431 0.000000 5 H 2.099964 1.073320 3.045452 1.827859 0.000000 6 C 1.480693 2.484034 2.191176 3.460477 2.745122 7 H 2.216156 3.090962 2.854878 4.061710 3.216360 8 H 2.214781 3.255458 2.684715 4.181229 3.512549 6 7 8 6 C 0.000000 7 H 1.074085 0.000000 8 H 1.074131 1.832779 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 -0.071994 0.434342 -0.035980 2 6 0 -1.217284 -0.231828 0.025770 3 1 0 -0.099648 1.509898 -0.133697 4 1 0 -2.161581 0.274343 -0.020817 5 1 0 -1.244727 -1.300299 0.123918 6 6 0 1.266491 -0.196146 0.022285 7 1 0 1.719350 -0.559553 -0.881325 8 1 0 1.923324 0.037405 0.839464 --------------------------------------------------------------------- Rotational constants (GHZ): 54.2185028 9.7882007 8.7363677 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.5424317276 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= 37 RedAO= T EigKep= 1.29D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998251 0.058888 -0.004535 0.002705 Ang= 6.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8665 S= 0.5566 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1328983. 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) = -115.793680312 A.U. after 18 cycles NFock= 18 Conv=0.32D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.8841 S= 0.5649 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.8841, after 0.7552 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 -0.004037567 0.000909785 0.000430248 2 6 0.003511054 0.000062985 -0.002260066 3 1 0.000105456 0.001175167 0.002815928 4 1 0.000605695 -0.000487403 -0.000123636 5 1 0.000244845 0.000194603 0.000061610 6 6 -0.002297698 -0.005400756 -0.001052976 7 1 0.003250389 0.003476253 -0.000557000 8 1 -0.001382174 0.000069366 0.000685892 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400756 RMS 0.002098597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004460365 RMS 0.001660643 Search for a local minimum. Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.34D-04 DEPred=-3.14D-04 R= 2.97D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 1.4270D+00 1.6436D+00 Trust test= 2.97D+00 RLast= 5.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05514 0.00031 0.01677 0.03067 0.03069 Eigenvalues --- 0.14063 0.15632 0.15998 0.16044 0.16124 Eigenvalues --- 0.22481 0.31740 0.33752 0.34527 0.34721 Eigenvalues --- 0.37230 0.39028 0.57339 RFO step: Lambda=-5.58658076D-02 EMin=-5.51447411D-02 I= 1 Eig= -5.51D-02 Dot1= -3.81D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.81D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.04D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05526626 RMS(Int)= 0.06114015 Iteration 2 RMS(Cart)= 0.05450612 RMS(Int)= 0.00957397 Iteration 3 RMS(Cart)= 0.00404571 RMS(Int)= 0.00834299 Iteration 4 RMS(Cart)= 0.00002657 RMS(Int)= 0.00834293 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00834293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50650 0.00446 0.00000 0.05848 0.05848 2.56497 R2 2.04155 -0.00083 0.00000 -0.01239 -0.01239 2.02916 R3 2.79810 -0.00146 0.00000 -0.06708 -0.06708 2.73102 R4 2.02657 0.00069 0.00000 -0.00980 -0.00980 2.01677 R5 2.02828 0.00030 0.00000 -0.00833 -0.00833 2.01995 R6 2.02973 0.00129 0.00000 0.00331 0.00331 2.03303 R7 2.02981 0.00130 0.00000 0.00310 0.00310 2.03291 A1 2.07388 0.00106 0.00000 -0.01622 -0.01625 2.05763 A2 2.17105 -0.00071 0.00000 0.02313 0.02310 2.19415 A3 2.03825 -0.00034 0.00000 -0.00693 -0.00696 2.03130 A4 2.11909 0.00045 0.00000 0.00420 0.00420 2.12330 A5 2.12505 -0.00016 0.00000 -0.00773 -0.00773 2.11732 A6 2.03904 -0.00029 0.00000 0.00353 0.00353 2.04257 A7 2.08529 0.00200 0.00000 0.07608 0.05249 2.13777 A8 2.08303 -0.00031 0.00000 0.01262 -0.01098 2.07205 A9 2.04404 -0.00043 0.00000 0.05290 0.02930 2.07334 D1 0.00172 0.00018 0.00000 0.01315 0.01313 0.01485 D2 -3.14048 0.00016 0.00000 0.01243 0.01241 -3.12807 D3 3.14138 0.00000 0.00000 -0.00143 -0.00141 3.13997 D4 -0.00083 -0.00002 0.00000 -0.00215 -0.00213 -0.00296 D5 1.50858 -0.00393 0.00000 -0.40585 -0.40590 1.10268 D6 -2.03955 -0.00058 0.00000 -0.00634 -0.00625 -2.04580 D7 -1.63491 -0.00410 0.00000 -0.42017 -0.42026 -2.05517 D8 1.10014 -0.00076 0.00000 -0.02065 -0.02060 1.07954 Item Value Threshold Converged? Maximum Force 0.004460 0.000450 NO RMS Force 0.001661 0.000300 NO Maximum Displacement 0.335396 0.001800 NO RMS Displacement 0.108006 0.001200 NO Predicted change in Energy=-1.328326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501824 0.394768 0.477578 2 6 0 2.844775 0.224131 0.379097 3 1 0 0.893567 -0.478599 0.619951 4 1 0 3.291329 -0.744023 0.426472 5 1 0 3.502502 1.056639 0.249110 6 6 0 0.806269 1.660563 0.427002 7 1 0 0.817683 2.291735 -0.444153 8 1 0 0.251203 1.980289 1.291271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357326 0.000000 3 H 1.073786 2.087834 0.000000 4 H 2.121741 1.067229 2.420154 0.000000 5 H 2.119666 1.068911 3.049758 1.821658 0.000000 6 C 1.445196 2.494221 2.149620 3.457970 2.768762 7 H 2.217233 3.010287 2.968641 4.011576 3.035511 8 H 2.177161 3.262325 2.628581 4.172783 3.536973 6 7 8 6 C 0.000000 7 H 1.075834 0.000000 8 H 1.075771 1.851916 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 -0.046328 0.435622 -0.059209 2 6 0 -1.226639 -0.227156 0.040410 3 1 0 -0.077795 1.501613 -0.184463 4 1 0 -2.162161 0.283277 -0.016473 5 1 0 -1.258916 -1.286620 0.178485 6 6 0 1.266581 -0.164739 0.007336 7 1 0 1.612426 -0.879776 -0.718290 8 1 0 1.924760 0.119147 0.809516 --------------------------------------------------------------------- Rotational constants (GHZ): 54.0938097 9.8503591 8.7066307 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.5659470598 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= 37 RedAO= T EigKep= 1.34D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999029 0.043660 -0.002213 0.005551 Ang= 5.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8866 S= 0.5661 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1328983. 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) = -115.796963104 A.U. after 17 cycles NFock= 17 Conv=0.42D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.9861 S= 0.6118 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9861, after 0.7618 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 0.017741986 -0.011044493 -0.002815934 2 6 -0.015819916 0.005216519 -0.004434636 3 1 -0.001414266 -0.003045839 0.006773388 4 1 0.001045332 -0.004115406 0.000498959 5 1 0.002413127 0.002933030 -0.000933398 6 6 -0.003103518 0.008656658 0.001523841 7 1 0.005512394 0.002068310 0.003503620 8 1 -0.006375139 -0.000668778 -0.004115841 ------------------------------------------------------------------- Cartesian Forces: Max 0.017741986 RMS 0.006533340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012384423 RMS 0.004651732 Search for a local minimum. Step number 7 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.01663 0.02255 0.03069 0.03157 Eigenvalues --- 0.14248 0.15907 0.16031 0.16110 0.17445 Eigenvalues --- 0.24149 0.33753 0.33846 0.34580 0.37203 Eigenvalues --- 0.38687 0.44645 1.14491 RFO step: Lambda=-8.89409516D-03 EMin= 6.42193176D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10727974 RMS(Int)= 0.26653832 Iteration 2 RMS(Cart)= 0.05885705 RMS(Int)= 0.20822886 Iteration 3 RMS(Cart)= 0.04829727 RMS(Int)= 0.15264394 Iteration 4 RMS(Cart)= 0.04678357 RMS(Int)= 0.10175733 Iteration 5 RMS(Cart)= 0.04420653 RMS(Int)= 0.06228043 Iteration 6 RMS(Cart)= 0.03153471 RMS(Int)= 0.05101012 Iteration 7 RMS(Cart)= 0.00465406 RMS(Int)= 0.05088642 Iteration 8 RMS(Cart)= 0.00078889 RMS(Int)= 0.05088267 Iteration 9 RMS(Cart)= 0.00014780 RMS(Int)= 0.05088254 Iteration 10 RMS(Cart)= 0.00002753 RMS(Int)= 0.05088254 Iteration 11 RMS(Cart)= 0.00000515 RMS(Int)= 0.05088254 Iteration 12 RMS(Cart)= 0.00000096 RMS(Int)= 0.05088254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56497 -0.01238 0.11695 0.03825 0.15520 2.72017 R2 2.02916 0.00418 -0.02477 -0.00521 -0.02998 1.99918 R3 2.73102 0.01068 -0.13416 -0.03547 -0.16963 2.56140 R4 2.01677 0.00419 -0.01961 -0.00036 -0.01996 1.99681 R5 2.01995 0.00388 -0.01666 -0.00063 -0.01729 2.00266 R6 2.03303 -0.00157 0.00661 0.00442 0.01103 2.04406 R7 2.03291 -0.00022 0.00620 0.00535 0.01155 2.04447 A1 2.05763 0.00168 -0.03250 -0.00055 -0.03329 2.02434 A2 2.19415 -0.00419 0.04620 0.00475 0.05070 2.24485 A3 2.03130 0.00251 -0.01392 -0.00434 -0.01851 2.01279 A4 2.12330 -0.00114 0.00840 0.00284 0.01125 2.13454 A5 2.11732 0.00065 -0.01547 -0.00382 -0.01929 2.09803 A6 2.04257 0.00049 0.00706 0.00097 0.00803 2.05060 A7 2.13777 -0.00231 0.10497 0.02451 0.01708 2.15486 A8 2.07205 0.00432 -0.02195 -0.01635 -0.16235 1.90970 A9 2.07334 -0.00201 0.05860 -0.00778 -0.10824 1.96510 D1 0.01485 -0.00016 0.02626 0.00832 0.03447 0.04932 D2 -3.12807 -0.00037 0.02482 0.00586 0.03057 -3.09751 D3 3.13997 -0.00023 -0.00282 -0.00204 -0.00474 3.13522 D4 -0.00296 -0.00043 -0.00426 -0.00450 -0.00864 -0.01160 D5 1.10268 -0.00569 -0.81180 -0.29499 -1.05974 0.04294 D6 -2.04580 -0.00615 -0.01250 -0.22837 -0.28770 -2.33350 D7 -2.05517 -0.00576 -0.84051 -0.30518 -1.09886 3.12915 D8 1.07954 -0.00622 -0.04121 -0.23856 -0.32682 0.75272 Item Value Threshold Converged? Maximum Force 0.012384 0.000450 NO RMS Force 0.004652 0.000300 NO Maximum Displacement 0.628209 0.001800 NO RMS Displacement 0.299894 0.001200 NO Predicted change in Energy=-9.281135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441113 0.438066 0.485925 2 6 0 2.855419 0.227998 0.319692 3 1 0 0.893791 -0.379050 0.875738 4 1 0 3.316990 -0.699177 0.529072 5 1 0 3.474146 1.015019 -0.027970 6 6 0 0.721427 1.565094 0.264433 7 1 0 1.150117 2.480495 -0.120641 8 1 0 0.056147 1.737060 1.100079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439453 0.000000 3 H 1.057920 2.127365 0.000000 4 H 2.194106 1.056665 2.468715 0.000000 5 H 2.174899 1.059760 3.068932 1.809271 0.000000 6 C 1.355433 2.518889 2.045263 3.454549 2.822329 7 H 2.150376 2.859316 3.038992 3.902279 2.749057 8 H 1.995670 3.274477 2.286897 4.110280 3.671042 6 7 8 6 C 0.000000 7 H 1.081673 0.000000 8 H 1.081885 1.799895 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 0.037378 0.419918 -0.057352 2 6 0 -1.264297 -0.187877 0.033492 3 1 0 0.055654 1.477662 -0.063407 4 1 0 -2.153921 0.382149 0.046959 5 1 0 -1.358039 -1.242221 0.085094 6 6 0 1.252126 -0.181057 -0.077730 7 1 0 1.386982 -1.254194 -0.063341 8 1 0 1.918079 0.330702 0.604240 --------------------------------------------------------------------- Rotational constants (GHZ): 56.0511604 9.9685760 8.6036700 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.8476828815 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= 37 RedAO= T EigKep= 1.09D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998738 0.044970 -0.000552 0.022366 Ang= 5.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9849 S= 0.6113 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1328998. 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) = -115.798841235 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0012 = 0.0000 = 0.0000 = 0.5000 = 1.0305 S= 0.6316 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0305, after 0.7623 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 0.068477052 -0.043581008 -0.011032361 2 6 -0.047932409 0.013612564 -0.005359023 3 1 -0.004145579 -0.012106903 0.010636493 4 1 0.002178644 -0.011432906 0.003997634 5 1 0.006198029 0.008392776 -0.004408696 6 6 -0.003063823 0.048348407 0.029034854 7 1 0.000627508 -0.007140930 -0.005551215 8 1 -0.022339420 0.003907998 -0.017317686 ------------------------------------------------------------------- Cartesian Forces: Max 0.068477052 RMS 0.024035298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049660473 RMS 0.017400830 Search for a local minimum. Step number 8 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.88D-03 DEPred=-9.28D-03 R= 2.02D-01 Trust test= 2.02D-01 RLast= 1.62D+00 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00598 0.01655 0.02733 0.03069 0.03079 Eigenvalues --- 0.12035 0.16048 0.16079 0.16275 0.17774 Eigenvalues --- 0.24121 0.33758 0.33904 0.34593 0.37180 Eigenvalues --- 0.38895 0.46517 1.12836 RFO step: Lambda=-1.05090219D-02 EMin= 5.97993662D-03 Quartic linear search produced a step of -0.33615. Iteration 1 RMS(Cart)= 0.08062313 RMS(Int)= 0.01905995 Iteration 2 RMS(Cart)= 0.01600744 RMS(Int)= 0.00315419 Iteration 3 RMS(Cart)= 0.00044928 RMS(Int)= 0.00312243 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00312243 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00312243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72017 -0.03974 -0.05217 0.04303 -0.00914 2.71103 R2 1.99918 0.01542 0.01008 -0.01960 -0.00952 1.98966 R3 2.56140 0.04966 0.05702 -0.06829 -0.01127 2.55012 R4 1.99681 0.01178 0.00671 -0.01803 -0.01132 1.98549 R5 2.00266 0.01130 0.00581 -0.02161 -0.01580 1.98686 R6 2.04406 -0.00382 -0.00371 0.01229 0.00858 2.05264 R7 2.04447 0.00098 -0.00388 0.01496 0.01108 2.05554 A1 2.02434 0.00269 0.01119 -0.03832 -0.02718 1.99716 A2 2.24485 -0.01181 -0.01704 0.01731 0.00021 2.24507 A3 2.01279 0.00918 0.00622 0.02172 0.02790 2.04069 A4 2.13454 -0.00440 -0.00378 -0.00803 -0.01182 2.12273 A5 2.09803 0.00184 0.00648 -0.01764 -0.01116 2.08687 A6 2.05060 0.00256 -0.00270 0.02569 0.02299 2.07359 A7 2.15486 -0.01035 -0.00574 0.07308 0.05875 2.21361 A8 1.90970 0.03557 0.05458 0.09187 0.13778 2.04748 A9 1.96510 -0.00335 0.03638 -0.00689 0.02052 1.98562 D1 0.04932 -0.00161 -0.01159 -0.00305 -0.01441 0.03490 D2 -3.09751 -0.00157 -0.01027 0.00108 -0.00897 -3.10648 D3 3.13522 0.00027 0.00159 0.01373 0.01511 -3.13285 D4 -0.01160 0.00031 0.00291 0.01786 0.02055 0.00895 D5 0.04294 0.00631 0.35623 -0.15759 0.19948 0.24242 D6 -2.33350 -0.02262 0.09671 -0.35479 -0.25935 -2.59285 D7 3.12915 0.00801 0.36938 -0.14251 0.22814 -2.92589 D8 0.75272 -0.02091 0.10986 -0.33971 -0.23069 0.52202 Item Value Threshold Converged? Maximum Force 0.049660 0.000450 NO RMS Force 0.017401 0.000300 NO Maximum Displacement 0.232936 0.001800 NO RMS Displacement 0.087928 0.001200 NO Predicted change in Energy=-1.054153D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476041 0.450289 0.531762 2 6 0 2.873355 0.210527 0.312320 3 1 0 0.941841 -0.383982 0.888391 4 1 0 3.301152 -0.736203 0.469188 5 1 0 3.489921 0.997443 -0.013335 6 6 0 0.781844 1.595828 0.367764 7 1 0 1.112113 2.487953 -0.156538 8 1 0 -0.067117 1.763649 1.026775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434617 0.000000 3 H 1.052883 2.101438 0.000000 4 H 2.177777 1.050675 2.422011 0.000000 5 H 2.156901 1.051400 3.035483 1.809417 0.000000 6 C 1.349468 2.509292 2.053363 3.434468 2.799461 7 H 2.181347 2.916928 3.060863 3.946975 2.809999 8 H 2.085974 3.401324 2.376861 4.231478 3.784365 6 7 8 6 C 0.000000 7 H 1.086213 0.000000 8 H 1.087748 1.820833 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 0.028360 0.415114 -0.042668 2 6 0 -1.270310 -0.190259 0.028791 3 1 0 0.016558 1.466944 -0.088225 4 1 0 -2.148741 0.385588 0.002796 5 1 0 -1.351834 -1.235386 0.109442 6 6 0 1.238261 -0.182435 -0.030859 7 1 0 1.443870 -1.239414 -0.173614 8 1 0 2.062277 0.367751 0.418014 --------------------------------------------------------------------- Rotational constants (GHZ): 58.0599934 9.9243291 8.5508876 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.8914451822 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= 37 RedAO= T EigKep= 1.09D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002763 -0.002423 -0.002202 Ang= 0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0233 S= 0.6284 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1328969. 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) = -115.809800808 A.U. after 16 cycles NFock= 16 Conv=0.22D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.9981 S= 0.6172 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9981, after 0.7606 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 0.056788278 -0.032801255 -0.008175740 2 6 -0.047208054 0.016577107 -0.002538151 3 1 -0.009508868 -0.012811590 0.013827805 4 1 0.005334580 -0.015360981 0.003156109 5 1 0.012315317 0.012041182 -0.006220748 6 6 -0.020160328 0.046821071 0.011214091 7 1 0.005971646 -0.010130430 0.004641485 8 1 -0.003532572 -0.004335104 -0.015904853 ------------------------------------------------------------------- Cartesian Forces: Max 0.056788278 RMS 0.021507254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036588230 RMS 0.013490342 Search for a local minimum. Step number 9 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.10D-02 DEPred=-1.05D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 2.4000D+00 1.4676D+00 Trust test= 1.04D+00 RLast= 4.89D-01 DXMaxT set to 1.47D+00 ITU= 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00570 0.01616 0.03055 0.03069 0.03597 Eigenvalues --- 0.13694 0.15674 0.16018 0.16071 0.16663 Eigenvalues --- 0.23605 0.33282 0.33930 0.35006 0.36884 Eigenvalues --- 0.37706 0.42102 0.83035 RFO step: Lambda=-1.02704926D-02 EMin= 5.70415946D-03 Quartic linear search produced a step of 0.54635. Iteration 1 RMS(Cart)= 0.06909289 RMS(Int)= 0.02327230 Iteration 2 RMS(Cart)= 0.01931809 RMS(Int)= 0.01186829 Iteration 3 RMS(Cart)= 0.00066069 RMS(Int)= 0.01184533 Iteration 4 RMS(Cart)= 0.00000900 RMS(Int)= 0.01184532 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.01184532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71103 -0.03015 -0.00499 0.01410 0.00910 2.72014 R2 1.98966 0.01966 -0.00520 0.04144 0.03624 2.02590 R3 2.55012 0.03659 -0.00616 0.04741 0.04125 2.59137 R4 1.98549 0.01648 -0.00619 0.04161 0.03543 2.02091 R5 1.98686 0.01816 -0.00863 0.04925 0.04062 2.02748 R6 2.05264 -0.00874 0.00469 -0.01428 -0.00959 2.04305 R7 2.05554 -0.00755 0.00605 -0.01966 -0.01361 2.04194 A1 1.99716 0.00800 -0.01485 0.05845 0.04339 2.04055 A2 2.24507 -0.01320 0.00012 -0.04410 -0.04419 2.20087 A3 2.04069 0.00521 0.01524 -0.01399 0.00105 2.04174 A4 2.12273 -0.00362 -0.00646 -0.00678 -0.01324 2.10948 A5 2.08687 0.00406 -0.00610 0.02423 0.01813 2.10500 A6 2.07359 -0.00044 0.01256 -0.01745 -0.00489 2.06870 A7 2.21361 -0.01402 0.03210 -0.05299 -0.05438 2.15922 A8 2.04748 0.01212 0.07528 0.01061 0.05239 2.09987 A9 1.98562 0.00409 0.01121 0.06043 0.03814 2.02376 D1 0.03490 -0.00050 -0.00787 0.00311 -0.00482 0.03009 D2 -3.10648 -0.00081 -0.00490 0.00367 -0.00129 -3.10777 D3 -3.13285 0.00004 0.00825 0.02022 0.02853 -3.10432 D4 0.00895 -0.00027 0.01123 0.02078 0.03206 0.04101 D5 0.24242 -0.00294 0.10898 -0.06146 0.04720 0.28962 D6 -2.59285 -0.01309 -0.14170 -0.14681 -0.28806 -2.88091 D7 -2.92589 -0.00237 0.12464 -0.04309 0.08111 -2.84479 D8 0.52202 -0.01251 -0.12604 -0.12844 -0.25415 0.26788 Item Value Threshold Converged? Maximum Force 0.036588 0.000450 NO RMS Force 0.013490 0.000300 NO Maximum Displacement 0.214149 0.001800 NO RMS Displacement 0.084205 0.001200 NO Predicted change in Energy=-6.547026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483369 0.442164 0.590176 2 6 0 2.874583 0.219024 0.295721 3 1 0 0.922264 -0.398217 0.948274 4 1 0 3.309880 -0.751556 0.405952 5 1 0 3.498873 1.025854 -0.036531 6 6 0 0.807282 1.626705 0.447982 7 1 0 1.171220 2.458698 -0.138698 8 1 0 -0.158320 1.762831 0.913453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439434 0.000000 3 H 1.072060 2.149037 0.000000 4 H 2.189760 1.069421 2.473797 0.000000 5 H 2.189912 1.072896 3.104309 1.841385 0.000000 6 C 1.371295 2.505690 2.088977 3.452664 2.800078 7 H 2.166819 2.847158 3.066831 3.895670 2.735224 8 H 2.131622 3.458819 2.416403 4.313712 3.849762 6 7 8 6 C 0.000000 7 H 1.081137 0.000000 8 H 1.080547 1.832738 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 0.025168 0.438521 -0.019373 2 6 0 -1.267950 -0.192733 0.017149 3 1 0 0.041214 1.508999 -0.075359 4 1 0 -2.163937 0.388457 -0.038427 5 1 0 -1.353213 -1.258674 0.104356 6 6 0 1.237683 -0.201610 0.002794 7 1 0 1.364248 -1.254649 -0.206838 8 1 0 2.142286 0.350794 0.212851 --------------------------------------------------------------------- Rotational constants (GHZ): 55.4851861 9.9358305 8.4590492 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.3749454451 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= 37 RedAO= T EigKep= 1.21D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001577 -0.001238 0.003868 Ang= -0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9988 S= 0.6175 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1328969. 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) = -115.817638700 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0027 = 0.0000 = 0.0000 = 0.5000 = 0.9995 S= 0.6178 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9995, after 0.7611 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 0.035465802 -0.014790735 -0.007214867 2 6 -0.034344381 0.008867376 0.002196330 3 1 0.001533692 -0.002025457 0.006779282 4 1 0.000614407 -0.001450701 0.000700750 5 1 0.000173839 -0.000110484 -0.000928160 6 6 -0.009667042 0.015396270 -0.002634290 7 1 0.004341839 -0.003250904 0.007990571 8 1 0.001881844 -0.002635364 -0.006889616 ------------------------------------------------------------------- Cartesian Forces: Max 0.035465802 RMS 0.011790857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033967385 RMS 0.008060900 Search for a local minimum. Step number 10 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -7.84D-03 DEPred=-6.55D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 2.4681D+00 1.2587D+00 Trust test= 1.20D+00 RLast= 4.20D-01 DXMaxT set to 1.47D+00 ITU= 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.01643 0.03065 0.03085 0.03567 Eigenvalues --- 0.13856 0.14683 0.16067 0.16435 0.16514 Eigenvalues --- 0.22656 0.33533 0.33969 0.35688 0.37178 Eigenvalues --- 0.39310 0.41471 0.71051 RFO step: Lambda=-5.35668515D-03 EMin= 4.75758203D-03 Quartic linear search produced a step of 0.35026. Iteration 1 RMS(Cart)= 0.09146083 RMS(Int)= 0.04905331 Iteration 2 RMS(Cart)= 0.04630827 RMS(Int)= 0.00428878 Iteration 3 RMS(Cart)= 0.00296598 RMS(Int)= 0.00294533 Iteration 4 RMS(Cart)= 0.00000671 RMS(Int)= 0.00294532 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72014 -0.03397 0.00319 0.00200 0.00519 2.72533 R2 2.02590 0.00305 0.01269 -0.01810 -0.00541 2.02049 R3 2.59137 0.01007 0.01445 -0.06474 -0.05029 2.54108 R4 2.02091 0.00164 0.01241 -0.01884 -0.00643 2.01448 R5 2.02748 0.00031 0.01423 -0.02596 -0.01174 2.01574 R6 2.04305 -0.00538 -0.00336 -0.00373 -0.00709 2.03596 R7 2.04194 -0.00498 -0.00477 -0.00432 -0.00909 2.03285 A1 2.04055 0.00128 0.01520 -0.03382 -0.01869 2.02186 A2 2.20087 -0.00671 -0.01548 -0.00266 -0.01821 2.18267 A3 2.04174 0.00543 0.00037 0.03661 0.03691 2.07865 A4 2.10948 -0.00043 -0.00464 0.00015 -0.00449 2.10499 A5 2.10500 0.00047 0.00635 -0.01594 -0.00959 2.09541 A6 2.06870 -0.00004 -0.00171 0.01580 0.01409 2.08278 A7 2.15922 -0.00459 -0.01905 0.01333 -0.01397 2.14525 A8 2.09987 0.00233 0.01835 0.00917 0.01926 2.11913 A9 2.02376 0.00228 0.01336 -0.02341 -0.01843 2.00533 D1 0.03009 -0.00014 -0.00169 0.00655 0.00473 0.03481 D2 -3.10777 -0.00046 -0.00045 0.00319 0.00259 -3.10518 D3 -3.10432 -0.00073 0.00999 -0.01618 -0.00605 -3.11037 D4 0.04101 -0.00105 0.01123 -0.01955 -0.00818 0.03283 D5 0.28962 -0.00587 0.01653 -0.22325 -0.20719 0.08243 D6 -2.88091 -0.00481 -0.10090 -0.26278 -0.36293 3.03935 D7 -2.84479 -0.00646 0.02841 -0.24574 -0.21807 -3.06286 D8 0.26788 -0.00539 -0.08902 -0.28527 -0.37381 -0.10594 Item Value Threshold Converged? Maximum Force 0.033967 0.000450 NO RMS Force 0.008061 0.000300 NO Maximum Displacement 0.402287 0.001800 NO RMS Displacement 0.131888 0.001200 NO Predicted change in Energy=-3.795279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480201 0.454589 0.635440 2 6 0 2.855254 0.222778 0.267501 3 1 0 0.962324 -0.381955 1.053991 4 1 0 3.293417 -0.741858 0.385322 5 1 0 3.444924 1.020140 -0.125335 6 6 0 0.828970 1.622444 0.493357 7 1 0 1.267325 2.482815 0.015480 8 1 0 -0.223265 1.706549 0.700572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442181 0.000000 3 H 1.069199 2.137160 0.000000 4 H 2.186732 1.066016 2.451661 0.000000 5 H 2.181459 1.066685 3.085447 1.840750 0.000000 6 C 1.344684 2.473036 2.085595 3.416884 2.754771 7 H 2.131517 2.773590 3.062423 3.826270 2.627010 8 H 2.115052 3.444766 2.427422 4.296642 3.822158 6 7 8 6 C 0.000000 7 H 1.077385 0.000000 8 H 1.075737 1.814882 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 0.038267 0.444318 0.006224 2 6 0 -1.255800 -0.192219 -0.003580 3 1 0 0.031786 1.513498 0.006711 4 1 0 -2.147288 0.391031 -0.041757 5 1 0 -1.328244 -1.255944 0.028971 6 6 0 1.217115 -0.202475 0.018487 7 1 0 1.297440 -1.274523 -0.052357 8 1 0 2.148812 0.328196 -0.068354 --------------------------------------------------------------------- Rotational constants (GHZ): 55.4499870 10.2078128 8.6249016 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9159773190 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= 37 RedAO= T EigKep= 1.09D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000085 -0.000290 0.002402 Ang= 0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9914 S= 0.6142 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1328969. 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) = -115.819451411 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.9685 S= 0.6039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9685, after 0.7587 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 0.045101052 -0.028766423 -0.003339014 2 6 -0.033030710 0.007843368 0.008861436 3 1 -0.003623492 -0.003226524 0.001549423 4 1 0.002738005 -0.003266644 0.000625536 5 1 0.003962809 0.002618171 -0.002646274 6 6 -0.020518608 0.027138350 -0.012721159 7 1 0.003154801 -0.002097359 0.003692890 8 1 0.002216143 -0.000242939 0.003977164 ------------------------------------------------------------------- Cartesian Forces: Max 0.045101052 RMS 0.015201428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029406787 RMS 0.008682886 Search for a local minimum. Step number 11 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.81D-03 DEPred=-3.80D-03 R= 4.78D-01 Trust test= 4.78D-01 RLast= 6.07D-01 DXMaxT set to 1.47D+00 ITU= 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01591 0.02019 0.03048 0.03070 0.03611 Eigenvalues --- 0.09968 0.14450 0.16066 0.16414 0.16603 Eigenvalues --- 0.20335 0.33114 0.34023 0.34496 0.37217 Eigenvalues --- 0.37717 0.42236 0.53032 RFO step: Lambda=-7.55536992D-03 EMin= 1.59141960D-02 Quartic linear search produced a step of -0.29416. Iteration 1 RMS(Cart)= 0.07754879 RMS(Int)= 0.00331833 Iteration 2 RMS(Cart)= 0.00330540 RMS(Int)= 0.00002543 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00002519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72533 -0.02801 -0.00153 -0.10734 -0.10887 2.61646 R2 2.02049 0.00489 0.00159 0.02215 0.02374 2.04423 R3 2.54108 0.02941 0.01479 0.10370 0.11849 2.65957 R4 2.01448 0.00415 0.00189 0.01904 0.02093 2.03541 R5 2.01574 0.00512 0.00345 0.01128 0.01473 2.03048 R6 2.03596 -0.00203 0.00209 -0.02901 -0.02692 2.00904 R7 2.03285 -0.00142 0.00267 -0.03120 -0.02853 2.00432 A1 2.02186 0.00287 0.00550 0.02783 0.03330 2.05516 A2 2.18267 -0.00304 0.00536 -0.06888 -0.06355 2.11911 A3 2.07865 0.00017 -0.01086 0.04098 0.03009 2.10874 A4 2.10499 0.00021 0.00132 0.00268 0.00400 2.10899 A5 2.09541 0.00160 0.00282 0.00983 0.01265 2.10806 A6 2.08278 -0.00181 -0.00414 -0.01250 -0.01664 2.06614 A7 2.14525 -0.00322 0.00411 -0.09285 -0.08879 2.05646 A8 2.11913 0.00088 -0.00567 0.04421 0.03850 2.15763 A9 2.00533 0.00322 0.00542 0.05505 0.06042 2.06575 D1 0.03481 -0.00036 -0.00139 -0.01170 -0.01307 0.02174 D2 -3.10518 -0.00045 -0.00076 -0.01563 -0.01638 -3.12155 D3 -3.11037 -0.00063 0.00178 -0.03120 -0.02945 -3.13981 D4 0.03283 -0.00072 0.00241 -0.03514 -0.03275 0.00008 D5 0.08243 -0.00283 0.06095 -0.04796 0.01296 0.09539 D6 3.03935 0.00353 0.10676 0.00145 0.10819 -3.13564 D7 -3.06286 -0.00310 0.06415 -0.06808 -0.00392 -3.06677 D8 -0.10594 0.00326 0.10996 -0.01867 0.09131 -0.01462 Item Value Threshold Converged? Maximum Force 0.029407 0.000450 NO RMS Force 0.008683 0.000300 NO Maximum Displacement 0.149198 0.001800 NO RMS Displacement 0.077750 0.001200 NO Predicted change in Energy=-4.446154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481094 0.397503 0.627741 2 6 0 2.812409 0.245646 0.279061 3 1 0 0.968607 -0.459249 1.044322 4 1 0 3.310599 -0.701443 0.401370 5 1 0 3.373346 1.069798 -0.121735 6 6 0 0.817562 1.628731 0.471101 7 1 0 1.344192 2.419015 -0.006786 8 1 0 -0.198657 1.785501 0.731253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384572 0.000000 3 H 1.081761 2.117099 0.000000 4 H 2.146163 1.077093 2.440691 0.000000 5 H 2.143434 1.074483 3.079032 1.847936 0.000000 6 C 1.407385 2.434999 2.170497 3.413181 2.682516 7 H 2.123176 2.638352 3.087118 3.710876 2.439480 8 H 2.181472 3.412060 2.549396 4.313768 3.741527 6 7 8 6 C 0.000000 7 H 1.063139 0.000000 8 H 1.060640 1.823849 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 -0.008829 0.476450 -0.005973 2 6 0 -1.209162 -0.213593 0.003062 3 1 0 -0.049250 1.557454 -0.007065 4 1 0 -2.148739 0.312827 -0.011319 5 1 0 -1.225806 -1.287761 0.023031 6 6 0 1.225781 -0.198976 0.010459 7 1 0 1.212119 -1.259725 -0.059452 8 1 0 2.164937 0.293918 0.009517 --------------------------------------------------------------------- Rotational constants (GHZ): 52.3705269 10.5382243 8.7747281 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0262965607 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= 37 RedAO= T EigKep= 1.09D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000240 -0.000252 -0.008911 Ang= 1.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9714 S= 0.6051 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1328997. 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) = -115.821619412 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9819 S= 0.6099 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9819, after 0.7594 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 -0.004823130 0.009212876 0.001365560 2 6 0.001541293 -0.006989388 0.000528770 3 1 -0.000644253 0.006488025 -0.001562638 4 1 0.000259768 0.003972034 -0.000950994 5 1 0.000775763 -0.001588776 -0.000131956 6 6 0.008819837 -0.020150291 -0.000969183 7 1 0.001979321 0.009493855 -0.001406845 8 1 -0.007908599 -0.000438334 0.003127286 ------------------------------------------------------------------- Cartesian Forces: Max 0.020150291 RMS 0.006054152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011152488 RMS 0.004873103 Search for a local minimum. Step number 12 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -2.17D-03 DEPred=-4.45D-03 R= 4.88D-01 Trust test= 4.88D-01 RLast= 2.66D-01 DXMaxT set to 1.47D+00 ITU= 0 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01529 0.01714 0.03048 0.03070 0.03710 Eigenvalues --- 0.13519 0.15777 0.16160 0.16445 0.16629 Eigenvalues --- 0.23603 0.33811 0.34027 0.36078 0.36979 Eigenvalues --- 0.37795 0.41595 0.51021 RFO step: Lambda=-1.07641500D-03 EMin= 1.52907836D-02 Quartic linear search produced a step of -0.32791. Iteration 1 RMS(Cart)= 0.04904729 RMS(Int)= 0.00156381 Iteration 2 RMS(Cart)= 0.00207605 RMS(Int)= 0.00009045 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61646 0.00312 0.03570 -0.01150 0.02420 2.64066 R2 2.04423 -0.00544 -0.00778 -0.00515 -0.01293 2.03130 R3 2.65957 -0.01115 -0.03885 0.01140 -0.02746 2.63212 R4 2.03541 -0.00348 -0.00686 -0.00191 -0.00877 2.02664 R5 2.03048 -0.00076 -0.00483 0.00313 -0.00170 2.02878 R6 2.00904 0.00867 0.00883 0.01159 0.02041 2.02945 R7 2.00432 0.00828 0.00935 0.01193 0.02129 2.02561 A1 2.05516 -0.00056 -0.01092 0.00771 -0.00329 2.05187 A2 2.11911 0.00916 0.02084 0.02100 0.04176 2.16087 A3 2.10874 -0.00859 -0.00987 -0.02836 -0.03830 2.07043 A4 2.10899 0.00184 -0.00131 0.00889 0.00758 2.11657 A5 2.10806 0.00067 -0.00415 0.00499 0.00085 2.10890 A6 2.06614 -0.00251 0.00546 -0.01388 -0.00843 2.05771 A7 2.05646 0.00661 0.02912 0.01462 0.04363 2.10009 A8 2.15763 -0.00512 -0.01262 -0.01148 -0.02421 2.13342 A9 2.06575 -0.00130 -0.01981 0.00339 -0.01653 2.04922 D1 0.02174 -0.00039 0.00429 -0.01880 -0.01465 0.00709 D2 -3.12155 -0.00047 0.00537 -0.01982 -0.01459 -3.13614 D3 -3.13981 -0.00002 0.00966 0.00080 0.01059 -3.12923 D4 0.00008 -0.00010 0.01074 -0.00022 0.01065 0.01073 D5 0.09539 -0.00235 -0.00425 -0.08989 -0.09401 0.00138 D6 -3.13564 0.00029 -0.03548 -0.00258 -0.03792 3.10962 D7 -3.06677 -0.00186 0.00128 -0.06926 -0.06811 -3.13488 D8 -0.01462 0.00077 -0.02994 0.01806 -0.01202 -0.02664 Item Value Threshold Converged? Maximum Force 0.011152 0.000450 NO RMS Force 0.004873 0.000300 NO Maximum Displacement 0.107989 0.001800 NO RMS Displacement 0.050192 0.001200 NO Predicted change in Energy=-1.163591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492726 0.421894 0.628384 2 6 0 2.830380 0.228792 0.273332 3 1 0 0.964537 -0.413734 1.050506 4 1 0 3.311354 -0.719904 0.410415 5 1 0 3.408871 1.029063 -0.147968 6 6 0 0.812317 1.625604 0.460534 7 1 0 1.311773 2.476160 0.035744 8 1 0 -0.222808 1.737628 0.715381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397379 0.000000 3 H 1.074917 2.120899 0.000000 4 H 2.158383 1.072450 2.451735 0.000000 5 H 2.154759 1.073583 3.081035 1.838528 0.000000 6 C 1.392856 2.461445 2.128412 3.427696 2.732806 7 H 2.145687 2.722734 3.082500 3.788604 2.554537 8 H 2.163743 3.434233 2.480012 4.315410 3.799543 6 7 8 6 C 0.000000 7 H 1.073941 0.000000 8 H 1.071905 1.833651 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001769 0.456787 0.003548 2 6 0 -1.230809 -0.201542 -0.001364 3 1 0 -0.008427 1.531656 0.003086 4 1 0 -2.153647 0.344724 -0.011945 5 1 0 -1.281866 -1.273897 0.003866 6 6 0 1.230631 -0.198915 0.002850 7 1 0 1.272661 -1.272018 -0.002933 8 1 0 2.161730 0.331558 -0.022280 --------------------------------------------------------------------- Rotational constants (GHZ): 54.1942478 10.3084568 8.6612850 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.8570314006 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= 37 RedAO= T EigKep= 1.13D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000027 0.000087 0.002798 Ang= 0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9814 S= 0.6097 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1328997. 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) = -115.822890886 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0023 = 0.0000 = 0.0000 = 0.5000 = 0.9816 S= 0.6098 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9816, after 0.7595 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 0.004631382 0.002320194 -0.002326196 2 6 -0.007044473 0.001030144 0.002196602 3 1 -0.001087114 0.000387783 0.000015093 4 1 0.000233025 0.000441240 0.000051464 5 1 0.000498437 -0.000280486 -0.000236443 6 6 0.003040498 -0.003676431 -0.001093768 7 1 -0.000425865 0.000633306 0.000283496 8 1 0.000154109 -0.000855751 0.001109751 ------------------------------------------------------------------- Cartesian Forces: Max 0.007044473 RMS 0.002201606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006718878 RMS 0.001834856 Search for a local minimum. Step number 13 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.27D-03 DEPred=-1.16D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.4681D+00 4.6750D-01 Trust test= 1.09D+00 RLast= 1.56D-01 DXMaxT set to 1.47D+00 ITU= 1 0 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01665 0.01951 0.03031 0.03072 0.03673 Eigenvalues --- 0.13477 0.13718 0.16024 0.16427 0.16533 Eigenvalues --- 0.23089 0.33742 0.33952 0.35496 0.36768 Eigenvalues --- 0.38219 0.43853 0.47028 RFO step: Lambda=-2.70904596D-04 EMin= 1.66532845D-02 Quartic linear search produced a step of 0.08672. Iteration 1 RMS(Cart)= 0.01305242 RMS(Int)= 0.00013461 Iteration 2 RMS(Cart)= 0.00013039 RMS(Int)= 0.00004081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64066 -0.00672 0.00210 -0.01855 -0.01646 2.62421 R2 2.03130 0.00024 -0.00112 0.00295 0.00183 2.03313 R3 2.63212 -0.00476 -0.00238 -0.00854 -0.01092 2.62120 R4 2.02664 -0.00028 -0.00076 0.00024 -0.00052 2.02612 R5 2.02878 0.00015 -0.00015 0.00194 0.00179 2.03057 R6 2.02945 0.00019 0.00177 -0.00011 0.00166 2.03111 R7 2.02561 0.00003 0.00185 -0.00035 0.00150 2.02711 A1 2.05187 0.00073 -0.00029 0.00570 0.00540 2.05726 A2 2.16087 0.00080 0.00362 0.00357 0.00717 2.16805 A3 2.07043 -0.00153 -0.00332 -0.00922 -0.01257 2.05787 A4 2.11657 0.00007 0.00066 0.00073 0.00139 2.11796 A5 2.10890 0.00055 0.00007 0.00468 0.00476 2.11366 A6 2.05771 -0.00062 -0.00073 -0.00541 -0.00614 2.05157 A7 2.10009 0.00176 0.00378 0.00970 0.01337 2.11346 A8 2.13342 -0.00202 -0.00210 -0.01099 -0.01320 2.12022 A9 2.04922 0.00029 -0.00143 0.00179 0.00024 2.04947 D1 0.00709 -0.00010 -0.00127 -0.00287 -0.00413 0.00296 D2 -3.13614 -0.00002 -0.00126 -0.00079 -0.00205 -3.13819 D3 -3.12923 -0.00031 0.00092 -0.01466 -0.01375 3.14021 D4 0.01073 -0.00024 0.00092 -0.01258 -0.01167 -0.00094 D5 0.00138 -0.00016 -0.00815 0.00764 -0.00053 0.00085 D6 3.10962 0.00082 -0.00329 0.02585 0.02255 3.13217 D7 -3.13488 -0.00039 -0.00591 -0.00431 -0.01020 3.13810 D8 -0.02664 0.00060 -0.00104 0.01390 0.01287 -0.01377 Item Value Threshold Converged? Maximum Force 0.006719 0.000450 NO RMS Force 0.001835 0.000300 NO Maximum Displacement 0.026956 0.001800 NO RMS Displacement 0.013073 0.001200 NO Predicted change in Energy=-1.438410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496336 0.425082 0.618446 2 6 0 2.827169 0.228768 0.273838 3 1 0 0.959253 -0.404483 1.043763 4 1 0 3.307994 -0.717988 0.422236 5 1 0 3.413271 1.022488 -0.151735 6 6 0 0.816553 1.622959 0.454199 7 1 0 1.304270 2.485313 0.037409 8 1 0 -0.215696 1.723364 0.728172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388672 0.000000 3 H 1.075886 2.117286 0.000000 4 H 2.151096 1.072176 2.449728 0.000000 5 H 2.150514 1.074532 3.080205 1.835697 0.000000 6 C 1.387079 2.453339 2.116239 3.418820 2.733251 7 H 2.149196 2.732602 3.079400 3.797912 2.573619 8 H 2.151425 3.420418 2.451088 4.297696 3.799324 6 7 8 6 C 0.000000 7 H 1.074819 0.000000 8 H 1.072698 1.835215 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 0.000576 0.450552 -0.000140 2 6 0 -1.226993 -0.198665 -0.000481 3 1 0 0.000574 1.526433 0.003153 4 1 0 -2.148167 0.349969 -0.000276 5 1 0 -1.287556 -1.271490 -0.000549 6 6 0 1.226345 -0.198661 0.001214 7 1 0 1.286063 -1.271820 0.001309 8 1 0 2.149522 0.347557 -0.007192 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7318105 10.3649815 8.7146506 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0444224143 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= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000002 -0.000026 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9794 S= 0.6088 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1328997. 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) = -115.823033453 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9740 S= 0.6063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9740, after 0.7589 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482213 -0.000684531 0.000567853 2 6 0.000170710 0.000092393 -0.000025546 3 1 0.000053579 0.000095224 -0.000354121 4 1 0.000203351 0.000025427 -0.000058887 5 1 -0.000185345 -0.000410208 0.000139566 6 6 -0.000800394 0.001314380 -0.000730085 7 1 -0.000317572 -0.000461963 0.000264639 8 1 0.000393459 0.000029279 0.000196581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314380 RMS 0.000453994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001148334 RMS 0.000326200 Search for a local minimum. Step number 14 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.43D-04 DEPred=-1.44D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 2.4681D+00 1.4010D-01 Trust test= 9.91D-01 RLast= 4.67D-02 DXMaxT set to 1.47D+00 ITU= 1 1 0 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01691 0.02033 0.02998 0.03071 0.03586 Eigenvalues --- 0.12818 0.13559 0.16019 0.16437 0.16586 Eigenvalues --- 0.22625 0.33787 0.34081 0.35670 0.37446 Eigenvalues --- 0.37916 0.44399 0.51196 RFO step: Lambda=-1.32541343D-05 EMin= 1.69067537D-02 Quartic linear search produced a step of -0.01384. Iteration 1 RMS(Cart)= 0.00307347 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62421 0.00021 0.00023 -0.00071 -0.00048 2.62373 R2 2.03313 -0.00024 -0.00003 -0.00072 -0.00075 2.03238 R3 2.62120 0.00115 0.00015 0.00244 0.00259 2.62379 R4 2.02612 0.00006 0.00001 0.00012 0.00013 2.02625 R5 2.03057 -0.00046 -0.00002 -0.00136 -0.00138 2.02919 R6 2.03111 -0.00062 -0.00002 -0.00160 -0.00162 2.02949 R7 2.02711 -0.00033 -0.00002 -0.00080 -0.00082 2.02629 A1 2.05726 -0.00019 -0.00007 -0.00022 -0.00030 2.05696 A2 2.16805 0.00034 -0.00010 0.00171 0.00160 2.16965 A3 2.05787 -0.00015 0.00017 -0.00146 -0.00129 2.05657 A4 2.11796 0.00021 -0.00002 0.00135 0.00133 2.11929 A5 2.11366 -0.00001 -0.00007 0.00026 0.00019 2.11385 A6 2.05157 -0.00020 0.00009 -0.00161 -0.00153 2.05004 A7 2.11346 0.00009 -0.00019 0.00099 0.00079 2.11425 A8 2.12022 -0.00007 0.00018 -0.00118 -0.00101 2.11921 A9 2.04947 -0.00002 0.00000 0.00027 0.00026 2.04972 D1 0.00296 -0.00007 0.00006 -0.00385 -0.00379 -0.00083 D2 -3.13819 -0.00009 0.00003 -0.00466 -0.00464 3.14036 D3 3.14021 0.00005 0.00019 0.00256 0.00275 -3.14023 D4 -0.00094 0.00002 0.00016 0.00174 0.00190 0.00096 D5 0.00085 -0.00008 0.00001 -0.00176 -0.00175 -0.00090 D6 3.13217 0.00020 -0.00031 0.00735 0.00704 3.13921 D7 3.13810 0.00004 0.00014 0.00465 0.00479 -3.14030 D8 -0.01377 0.00031 -0.00018 0.01376 0.01358 -0.00019 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.008227 0.001800 NO RMS Displacement 0.003072 0.001200 NO Predicted change in Energy=-6.644246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497328 0.425742 0.618864 2 6 0 2.827891 0.228282 0.274896 3 1 0 0.958759 -0.404285 1.040381 4 1 0 3.309032 -0.718453 0.422894 5 1 0 3.414453 1.020619 -0.150776 6 6 0 0.815320 1.623613 0.452220 7 1 0 1.301139 2.485916 0.035322 8 1 0 -0.214773 1.724068 0.732526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388417 0.000000 3 H 1.075490 2.116545 0.000000 4 H 2.151710 1.072244 2.450261 0.000000 5 H 2.149789 1.073801 3.078902 1.834280 0.000000 6 C 1.388452 2.455368 2.116335 3.421218 2.735452 7 H 2.150192 2.735923 3.079062 3.801292 2.578337 8 H 2.151711 3.421200 2.449865 4.298719 3.800835 6 7 8 6 C 0.000000 7 H 1.073961 0.000000 8 H 1.072266 1.834256 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 -0.000047 0.449945 0.000559 2 6 0 -1.227702 -0.198564 -0.000092 3 1 0 0.000139 1.525434 -0.000585 4 1 0 -2.149403 0.349318 -0.000920 5 1 0 -1.288944 -1.270618 -0.000149 6 6 0 1.227666 -0.198530 0.000075 7 1 0 1.289393 -1.270715 -0.000032 8 1 0 2.149316 0.349478 -0.001562 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8205797 10.3487637 8.7054025 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0297931237 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= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000159 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9741 S= 0.6064 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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) = -115.823039838 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9745 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9745, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000120476 -0.000091139 -0.000118815 2 6 0.000023186 -0.000021314 0.000039333 3 1 0.000002356 -0.000048722 0.000086587 4 1 -0.000001070 -0.000007576 0.000017254 5 1 0.000085139 0.000079953 -0.000037848 6 6 -0.000028434 0.000102885 -0.000045238 7 1 0.000027005 -0.000005613 0.000015418 8 1 0.000012295 -0.000008474 0.000043309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120476 RMS 0.000058210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120506 RMS 0.000048170 Search for a local minimum. Step number 15 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -6.38D-06 DEPred=-6.64D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 2.4681D+00 5.4487D-02 Trust test= 9.61D-01 RLast= 1.82D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.01792 0.02081 0.02938 0.03076 0.03395 Eigenvalues --- 0.12907 0.13625 0.16011 0.16421 0.16613 Eigenvalues --- 0.23081 0.33807 0.34303 0.36148 0.37551 Eigenvalues --- 0.38915 0.44355 0.50424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.56126515D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96299 0.03701 Iteration 1 RMS(Cart)= 0.00089621 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62373 0.00009 0.00002 0.00019 0.00021 2.62394 R2 2.03238 0.00007 0.00003 0.00007 0.00010 2.03248 R3 2.62379 0.00007 -0.00010 0.00041 0.00032 2.62411 R4 2.02625 0.00001 0.00000 0.00000 -0.00001 2.02624 R5 2.02919 0.00012 0.00005 0.00018 0.00023 2.02942 R6 2.02949 0.00000 0.00006 -0.00009 -0.00003 2.02946 R7 2.02629 0.00000 0.00003 -0.00001 0.00002 2.02631 A1 2.05696 0.00001 0.00001 -0.00006 -0.00005 2.05691 A2 2.16965 -0.00006 -0.00006 -0.00006 -0.00012 2.16953 A3 2.05657 0.00005 0.00005 0.00012 0.00016 2.05674 A4 2.11929 -0.00003 -0.00005 -0.00002 -0.00007 2.11922 A5 2.11385 0.00003 -0.00001 0.00020 0.00019 2.11404 A6 2.05004 -0.00001 0.00006 -0.00018 -0.00012 2.04992 A7 2.11425 -0.00002 -0.00003 -0.00005 -0.00008 2.11418 A8 2.11921 -0.00001 0.00004 -0.00008 -0.00004 2.11917 A9 2.04972 0.00003 -0.00001 0.00013 0.00012 2.04984 D1 -0.00083 0.00002 0.00014 0.00122 0.00136 0.00053 D2 3.14036 0.00004 0.00017 0.00183 0.00200 -3.14082 D3 -3.14023 -0.00005 -0.00010 -0.00199 -0.00210 3.14086 D4 0.00096 -0.00002 -0.00007 -0.00138 -0.00145 -0.00049 D5 -0.00090 0.00002 0.00006 0.00171 0.00177 0.00087 D6 3.13921 0.00007 -0.00026 0.00345 0.00319 -3.14079 D7 -3.14030 -0.00005 -0.00018 -0.00151 -0.00168 3.14120 D8 -0.00019 0.00000 -0.00050 0.00023 -0.00027 -0.00046 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002497 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-3.489363D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496837 0.425247 0.617543 2 6 0 2.827868 0.228223 0.274687 3 1 0 0.958731 -0.404490 1.040357 4 1 0 3.309299 -0.718209 0.423661 5 1 0 3.414755 1.020724 -0.150535 6 6 0 0.815083 1.623576 0.451765 7 1 0 1.301080 2.485862 0.035083 8 1 0 -0.214503 1.724571 0.733767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388529 0.000000 3 H 1.075543 2.116661 0.000000 4 H 2.151766 1.072241 2.450287 0.000000 5 H 2.150104 1.073922 3.079207 1.834314 0.000000 6 C 1.388619 2.455539 2.116631 3.421382 2.735780 7 H 2.150283 2.735951 3.079272 3.801316 2.578508 8 H 2.151845 3.421379 2.450179 4.298897 3.801172 6 7 8 6 C 0.000000 7 H 1.073944 0.000000 8 H 1.072275 1.834317 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 -0.000049 0.450043 -0.000294 2 6 0 -1.227763 -0.198594 0.000032 3 1 0 0.000021 1.525586 0.000344 4 1 0 -2.149455 0.349297 0.000409 5 1 0 -1.289151 -1.270760 0.000143 6 6 0 1.227776 -0.198579 0.000057 7 1 0 1.289357 -1.270756 -0.000183 8 1 0 2.149442 0.349420 0.000516 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8068371 10.3474438 8.7041203 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0249982848 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= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfallyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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) = -115.823040041 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000004870 0.000079610 0.000090146 2 6 -0.000031209 0.000018419 -0.000014674 3 1 -0.000015764 -0.000034777 -0.000027044 4 1 -0.000006308 -0.000018709 0.000000700 5 1 0.000009379 0.000020151 -0.000018535 6 6 0.000020197 -0.000045783 -0.000023832 7 1 0.000021320 -0.000001290 -0.000003579 8 1 0.000007255 -0.000017621 -0.000003182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090146 RMS 0.000031190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076121 RMS 0.000025069 Search for a local minimum. Step number 16 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -2.03D-07 DEPred=-3.49D-07 R= 5.83D-01 Trust test= 5.83D-01 RLast= 5.37D-03 DXMaxT set to 1.47D+00 ITU= 0 1 1 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.01925 0.02613 0.02935 0.03239 0.03508 Eigenvalues --- 0.12965 0.13464 0.15859 0.16273 0.16596 Eigenvalues --- 0.22542 0.33792 0.34210 0.35989 0.37486 Eigenvalues --- 0.38907 0.43799 0.52435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-3.70059495D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70146 0.29002 0.00852 Iteration 1 RMS(Cart)= 0.00029983 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 -0.00002 -0.00006 0.00003 -0.00003 2.62391 R2 2.03248 0.00002 -0.00002 0.00010 0.00007 2.03255 R3 2.62411 -0.00008 -0.00012 -0.00001 -0.00013 2.62398 R4 2.02624 0.00001 0.00000 0.00002 0.00003 2.02627 R5 2.02942 0.00003 -0.00006 0.00014 0.00009 2.02951 R6 2.02946 0.00001 0.00002 0.00001 0.00003 2.02949 R7 2.02631 -0.00001 0.00000 -0.00001 -0.00001 2.02629 A1 2.05691 0.00001 0.00002 -0.00001 0.00001 2.05692 A2 2.16953 -0.00004 0.00002 -0.00019 -0.00017 2.16936 A3 2.05674 0.00003 -0.00004 0.00020 0.00016 2.05690 A4 2.11922 -0.00001 0.00001 -0.00009 -0.00008 2.11914 A5 2.11404 0.00000 -0.00006 0.00008 0.00002 2.11406 A6 2.04992 0.00001 0.00005 0.00001 0.00006 2.04999 A7 2.11418 -0.00002 0.00002 -0.00012 -0.00010 2.11407 A8 2.11917 -0.00001 0.00002 -0.00001 0.00001 2.11917 A9 2.04984 0.00002 -0.00004 0.00013 0.00009 2.04994 D1 0.00053 -0.00001 -0.00037 -0.00017 -0.00054 -0.00002 D2 -3.14082 -0.00003 -0.00056 -0.00023 -0.00078 3.14158 D3 3.14086 0.00002 0.00060 0.00013 0.00073 3.14159 D4 -0.00049 0.00001 0.00042 0.00008 0.00049 0.00001 D5 0.00087 -0.00002 -0.00051 -0.00027 -0.00079 0.00008 D6 -3.14079 -0.00002 -0.00101 0.00022 -0.00079 -3.14158 D7 3.14120 0.00002 0.00046 0.00003 0.00049 -3.14149 D8 -0.00046 0.00001 -0.00004 0.00052 0.00049 0.00003 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-6.724446D-08 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 = 0.0 ! ! R3 R(1,6) 1.3886 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0722 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0739 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0739 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0723 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8525 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.3051 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.8424 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.4222 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.1257 -DE/DX = 0.0 ! ! A6 A(4,2,5) 117.452 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.1334 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.4192 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4474 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0301 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0444 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.9579 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.0279 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0498 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -179.954 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -180.0224 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.0262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496837 0.425247 0.617543 2 6 0 2.827868 0.228223 0.274687 3 1 0 0.958731 -0.404490 1.040357 4 1 0 3.309299 -0.718209 0.423661 5 1 0 3.414755 1.020724 -0.150535 6 6 0 0.815083 1.623576 0.451765 7 1 0 1.301080 2.485862 0.035083 8 1 0 -0.214503 1.724571 0.733767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388529 0.000000 3 H 1.075543 2.116661 0.000000 4 H 2.151766 1.072241 2.450287 0.000000 5 H 2.150104 1.073922 3.079207 1.834314 0.000000 6 C 1.388619 2.455539 2.116631 3.421382 2.735780 7 H 2.150283 2.735951 3.079272 3.801316 2.578508 8 H 2.151845 3.421379 2.450179 4.298897 3.801172 6 7 8 6 C 0.000000 7 H 1.073944 0.000000 8 H 1.072275 1.834317 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 -0.000049 0.450043 -0.000294 2 6 0 -1.227763 -0.198594 0.000032 3 1 0 0.000021 1.525586 0.000344 4 1 0 -2.149455 0.349297 0.000409 5 1 0 -1.289151 -1.270760 0.000143 6 6 0 1.227776 -0.198579 0.000057 7 1 0 1.289357 -1.270756 -0.000183 8 1 0 2.149442 0.349420 0.000516 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8068371 10.3474438 8.7041203 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17296 -11.17270 -11.16514 -1.07192 -0.94488 Alpha occ. eigenvalues -- -0.75875 -0.65681 -0.60322 -0.54001 -0.50760 Alpha occ. eigenvalues -- -0.46075 -0.33666 Alpha virt. eigenvalues -- 0.23152 0.28173 0.30869 0.32955 0.37779 Alpha virt. eigenvalues -- 0.39117 0.53008 0.58432 0.87931 0.90297 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02663 1.08343 1.12330 Alpha virt. eigenvalues -- 1.12848 1.30906 1.34492 1.38288 1.41029 Alpha virt. eigenvalues -- 1.56106 1.60758 1.73846 1.82608 2.07169 Beta occ. eigenvalues -- -11.18026 -11.15336 -11.15310 -1.05742 -0.86917 Beta occ. eigenvalues -- -0.74874 -0.64757 -0.59271 -0.52855 -0.50412 Beta occ. eigenvalues -- -0.40717 Beta virt. eigenvalues -- 0.13005 0.27091 0.28822 0.31856 0.34897 Beta virt. eigenvalues -- 0.38796 0.39227 0.53164 0.59059 0.88556 Beta virt. eigenvalues -- 0.90776 1.00469 1.03558 1.09278 1.10781 Beta virt. eigenvalues -- 1.11226 1.13334 1.31476 1.35481 1.38392 Beta virt. eigenvalues -- 1.41727 1.56664 1.61113 1.74684 1.86431 Beta virt. eigenvalues -- 2.06954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309652 0.387005 0.398686 -0.045909 -0.051645 0.386982 2 C 0.387005 5.343520 -0.036113 0.389379 0.392800 -0.089368 3 H 0.398686 -0.036113 0.444046 -0.001180 0.001809 -0.036123 4 H -0.045909 0.389379 -0.001180 0.463672 -0.020258 0.002231 5 H -0.051645 0.392800 0.001809 -0.020258 0.465839 0.001488 6 C 0.386982 -0.089368 -0.036123 0.002231 0.001488 5.343563 7 H -0.051624 0.001491 0.001809 0.000019 0.001593 0.392783 8 H -0.045907 0.002231 -0.001180 -0.000043 0.000019 0.389370 7 8 1 C -0.051624 -0.045907 2 C 0.001491 0.002231 3 H 0.001809 -0.001180 4 H 0.000019 -0.000043 5 H 0.001593 0.000019 6 C 0.392783 0.389370 7 H 0.465846 -0.020265 8 H -0.020265 0.463701 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881588 -0.008399 0.015429 0.002570 0.002703 -0.008404 2 C -0.008399 1.159699 -0.004159 -0.018092 -0.018445 -0.030197 3 H 0.015429 -0.004159 0.050420 0.000210 -0.000001 -0.004161 4 H 0.002570 -0.018092 0.000210 -0.074767 0.002514 -0.000020 5 H 0.002703 -0.018445 -0.000001 0.002514 -0.072373 0.000024 6 C -0.008404 -0.030197 -0.004161 -0.000020 0.000024 1.159880 7 H 0.002702 0.000024 -0.000001 -0.000010 -0.000069 -0.018447 8 H 0.002571 -0.000020 0.000210 0.000005 -0.000010 -0.018096 7 8 1 C 0.002702 0.002571 2 C 0.000024 -0.000020 3 H -0.000001 0.000210 4 H -0.000010 0.000005 5 H -0.000069 -0.000010 6 C -0.018447 -0.018096 7 H -0.072384 0.002515 8 H 0.002515 -0.074782 Mulliken charges and spin densities: 1 2 1 C -0.287242 -0.872416 2 C -0.390943 1.080412 3 H 0.228247 0.057948 4 H 0.212089 -0.087590 5 H 0.208355 -0.085657 6 C -0.390927 1.080580 7 H 0.208347 -0.085669 8 H 0.212074 -0.087607 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058995 -0.814468 2 C 0.029501 0.907165 6 C 0.029494 0.907303 Electronic spatial extent (au): = 179.1841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0291 Z= 0.0010 Tot= 0.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7671 YY= -17.6640 ZZ= -22.3676 XY= -0.0001 XZ= -0.0002 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4991 YY= 1.6022 ZZ= -3.1014 XY= -0.0001 XZ= -0.0002 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -0.4369 ZZZ= 0.0014 XYY= 0.0004 XXY= 0.9615 XXZ= 0.0041 XZZ= -0.0002 YZZ= 0.0199 YYZ= 0.0017 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9741 YYYY= -45.4722 ZZZZ= -23.3133 XXXY= -0.0006 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0033 ZZZX= -0.0003 ZZZY= 0.0011 XXYY= -34.6782 XXZZ= -35.6096 YYZZ= -13.2315 XXYZ= 0.0017 YYXZ= -0.0007 ZZXY= 0.0000 N-N= 6.502499828476D+01 E-N=-3.990498842718D+02 KE= 1.155873868155D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16279 -183.00346 -65.30018 -61.04338 2 C(13) 0.18466 207.59778 74.07605 69.24717 3 H(1) 0.01482 66.26058 23.64342 22.10215 4 H(1) -0.02193 -98.03181 -34.98019 -32.69989 5 H(1) -0.02146 -95.92886 -34.22980 -31.99842 6 C(13) 0.18471 207.64517 74.09296 69.26297 7 H(1) -0.02146 -95.94387 -34.23516 -32.00343 8 H(1) -0.02194 -98.04755 -34.98580 -32.70514 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.260092 0.218575 -0.478667 2 Atom -0.367568 -0.365481 0.733049 3 Atom 0.042099 -0.037921 -0.004177 4 Atom 0.032172 -0.022627 -0.009545 5 Atom -0.055477 0.067063 -0.011587 6 Atom -0.367624 -0.365540 0.733165 7 Atom -0.055487 0.067077 -0.011590 8 Atom 0.032167 -0.022618 -0.009550 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000013 0.000009 0.000165 2 Atom -0.014905 0.000479 0.000050 3 Atom -0.000010 0.000001 -0.000042 4 Atom -0.063087 -0.000014 0.000027 5 Atom 0.003682 0.000023 -0.000002 6 Atom 0.014905 -0.000508 -0.000213 7 Atom -0.003708 -0.000026 0.000025 8 Atom 0.063101 0.000023 0.000022 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4787 -64.232 -22.920 -21.426 0.0000 -0.0002 1.0000 1 C(13) Bbb 0.2186 29.331 10.466 9.784 -0.0003 1.0000 0.0002 Bcc 0.2601 34.902 12.454 11.642 1.0000 0.0003 0.0000 Baa -0.3815 -51.189 -18.266 -17.075 0.7314 0.6820 -0.0003 2 C(13) Bbb -0.3516 -47.179 -16.835 -15.737 -0.6820 0.7314 0.0003 Bcc 0.7330 98.368 35.100 32.812 0.0004 0.0000 1.0000 Baa -0.0379 -20.233 -7.220 -6.749 0.0001 1.0000 0.0013 3 H(1) Bbb -0.0042 -2.229 -0.795 -0.743 0.0000 -0.0013 1.0000 Bcc 0.0421 22.462 8.015 7.492 1.0000 -0.0001 0.0000 Baa -0.0640 -34.151 -12.186 -11.392 0.5485 0.8362 -0.0003 4 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 0.0004 0.0001 1.0000 Bcc 0.0736 39.244 14.003 13.090 0.8362 -0.5485 -0.0003 Baa -0.0556 -29.659 -10.583 -9.893 0.9995 -0.0300 -0.0005 5 H(1) Bbb -0.0116 -6.182 -2.206 -2.062 0.0005 0.0000 1.0000 Bcc 0.0672 35.841 12.789 11.955 0.0300 0.9995 0.0000 Baa -0.3815 -51.197 -18.268 -17.077 0.7314 -0.6820 0.0002 6 C(13) Bbb -0.3516 -47.187 -16.837 -15.740 0.6820 0.7314 0.0005 Bcc 0.7332 98.384 35.106 32.817 -0.0005 -0.0002 1.0000 Baa -0.0556 -29.665 -10.585 -9.895 0.9995 0.0302 0.0006 7 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 -0.0006 -0.0003 1.0000 Bcc 0.0672 35.849 12.792 11.958 -0.0302 0.9995 0.0003 Baa -0.0640 -34.155 -12.187 -11.393 -0.5485 0.8361 -0.0001 8 H(1) Bbb -0.0095 -5.095 -1.818 -1.700 -0.0004 -0.0001 1.0000 Bcc 0.0736 39.251 14.006 13.093 0.8361 0.5485 0.0004 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|UHF|3-21G|C3H5(2)|PTF11|10-Feb-201 4|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,2|C,1.49 68369483,0.4252466091,0.6175431459|C,2.8278681795,0.2282228099,0.27468 6686|H,0.9587306793,-0.4044901143,1.0403571015|H,3.3092989521,-0.71820 87984,0.423661204|H,3.4147552387,1.0207238849,-0.150535246|C,0.8150831 768,1.6235756811,0.4517652031|H,1.3010803803,2.4858621068,0.0350830132 |H,-0.214503145,1.7245707609,0.7337671523||Version=EM64W-G09RevD.01|St ate=2-A|HF=-115.82304|S2=0.974687|S2-1=0.|S2A=0.758975|RMSD=6.652e-009 |RMSF=3.119e-005|Dipole=-0.0056326,-0.0087247,0.0048524|Quadrupole=0.8 678592,0.8806219,-1.7484812,-0.2430786,-0.8893216,-0.9198243|PG=C01 [X (C3H5)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 14:28:07 2014.