Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2968. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisat ionchairboat\B3LYP OPTIMISATIONS\qlohalfc2vboattsstateOPTDFT.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- c2vboattsstateOPT ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 1.21365 0. -0.21326 H 2.1403 0. 0.32174 H 1.21365 0. -1.28326 C 0. 0. 0.48744 H 0. 0. 1.55744 C -1.21365 0. -0.21326 H -2.1403 0. 0.32174 H -1.21365 0. -1.28326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.4014 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.4014 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.213648 0.000000 -0.213257 2 1 0 2.140295 0.000000 0.321743 3 1 0 1.213648 0.000000 -1.283257 4 6 0 0.000000 0.000000 0.487443 5 1 0 0.000000 0.000000 1.557443 6 6 0 -1.213648 0.000000 -0.213257 7 1 0 -2.140295 0.000000 0.321743 8 1 0 -1.213648 0.000000 -1.283257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.401400 2.146700 2.146700 0.000000 5 H 2.146700 2.471400 3.089097 1.070000 0.000000 6 C 2.427296 3.396345 2.652671 1.401400 2.146700 7 H 3.396345 4.280590 3.718193 2.146700 2.471400 8 H 2.652671 3.718193 2.427296 2.146700 3.089097 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.213648 -0.213257 2 1 0 0.000000 2.140295 0.321743 3 1 0 0.000000 1.213648 -1.283257 4 6 0 0.000000 0.000000 0.487443 5 1 0 0.000000 0.000000 1.557443 6 6 0 0.000000 -1.213648 -0.213257 7 1 0 0.000000 -2.140295 0.321743 8 1 0 0.000000 -1.213648 -1.283257 --------------------------------------------------------------------- Rotational constants (GHZ): 50.9864638 10.6277114 8.7945578 Standard basis: 6-31G(d) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9787913605 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 55 RedAO= T EigKep= 6.97D-03 NBF= 25 5 7 18 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 7 18 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 2-A2. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2092830. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -117.257832643 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7840 S= 0.5169 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7840, after 0.7502 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 2-A2. Alpha occ. eigenvalues -- -10.19017 -10.18624 -10.18620 -0.78741 -0.67491 Alpha occ. eigenvalues -- -0.55948 -0.47660 -0.43099 -0.37609 -0.37040 Alpha occ. eigenvalues -- -0.31290 -0.19017 Alpha virt. eigenvalues -- 0.04419 0.11659 0.13488 0.15691 0.20142 Alpha virt. eigenvalues -- 0.20448 0.30255 0.36301 0.49644 0.52827 Alpha virt. eigenvalues -- 0.53718 0.59212 0.61485 0.64001 0.65181 Alpha virt. eigenvalues -- 0.65876 0.85734 0.87502 0.89533 0.93190 Alpha virt. eigenvalues -- 0.93720 0.99729 1.13324 1.14446 1.31289 Alpha virt. eigenvalues -- 1.36932 1.45790 1.66432 1.69769 1.87391 Alpha virt. eigenvalues -- 1.93309 1.94308 2.14388 2.20833 2.23335 Alpha virt. eigenvalues -- 2.29771 2.40862 2.54349 2.76629 2.87010 Alpha virt. eigenvalues -- 4.07236 4.13541 4.37649 Beta occ. eigenvalues -- -10.19363 -10.17725 -10.17724 -0.77667 -0.64963 Beta occ. eigenvalues -- -0.55358 -0.47131 -0.42496 -0.37037 -0.36773 Beta occ. eigenvalues -- -0.28121 Beta virt. eigenvalues -- -0.06417 0.07101 0.12093 0.13822 0.16605 Beta virt. eigenvalues -- 0.20445 0.20862 0.30503 0.36662 0.49982 Beta virt. eigenvalues -- 0.54005 0.56011 0.61664 0.63800 0.65172 Beta virt. eigenvalues -- 0.66118 0.66564 0.86284 0.88174 0.89373 Beta virt. eigenvalues -- 0.94048 0.94552 1.01396 1.14029 1.15083 Beta virt. eigenvalues -- 1.31470 1.39007 1.47108 1.70864 1.73784 Beta virt. eigenvalues -- 1.89728 1.93859 1.94894 2.18042 2.22697 Beta virt. eigenvalues -- 2.23891 2.31717 2.42436 2.55295 2.76975 Beta virt. eigenvalues -- 2.87265 4.08322 4.15861 4.38221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.144917 0.366272 0.372006 0.557056 -0.050162 -0.049399 2 H 0.366272 0.557528 -0.039236 -0.027525 -0.005439 0.005024 3 H 0.372006 -0.039236 0.555691 -0.034163 0.005266 -0.010959 4 C 0.557056 -0.027525 -0.034163 4.676713 0.372790 0.557056 5 H -0.050162 -0.005439 0.005266 0.372790 0.594526 -0.050162 6 C -0.049399 0.005024 -0.010959 0.557056 -0.050162 5.144917 7 H 0.005024 -0.000226 0.000115 -0.027525 -0.005439 0.366272 8 H -0.010959 0.000115 0.006567 -0.034163 0.005266 0.372006 7 8 1 C 0.005024 -0.010959 2 H -0.000226 0.000115 3 H 0.000115 0.006567 4 C -0.027525 -0.034163 5 H -0.005439 0.005266 6 C 0.366272 0.372006 7 H 0.557528 -0.039236 8 H -0.039236 0.555691 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.753834 -0.002261 -0.003138 -0.009612 -0.000933 -0.035525 2 H -0.002261 -0.033340 0.001716 -0.001047 0.000300 -0.000014 3 H -0.003138 0.001716 -0.031440 -0.000362 -0.000102 0.000439 4 C -0.009612 -0.001047 -0.000362 -0.262364 0.003379 -0.009612 5 H -0.000933 0.000300 -0.000102 0.003379 0.008767 -0.000933 6 C -0.035525 -0.000014 0.000439 -0.009612 -0.000933 0.753834 7 H -0.000014 0.000009 -0.000022 -0.001047 0.000300 -0.002261 8 H 0.000439 -0.000022 -0.000045 -0.000362 -0.000102 -0.003138 7 8 1 C -0.000014 0.000439 2 H 0.000009 -0.000022 3 H -0.000022 -0.000045 4 C -0.001047 -0.000362 5 H 0.000300 -0.000102 6 C -0.002261 -0.003138 7 H -0.033340 0.001716 8 H 0.001716 -0.031440 Mulliken charges and spin densities: 1 2 1 C -0.334755 0.702789 2 H 0.143486 -0.034658 3 H 0.144711 -0.032955 4 C -0.040238 -0.281027 5 H 0.133353 0.010676 6 C -0.334755 0.702789 7 H 0.143486 -0.034658 8 H 0.144711 -0.032955 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.046557 0.635176 4 C 0.093115 -0.270351 6 C -0.046557 0.635176 Electronic spatial extent (au): = 176.5782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0977 Tot= 0.0977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4861 YY= -17.8534 ZZ= -17.1774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6471 YY= 0.9855 ZZ= 1.6616 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2184 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1344 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2040 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3515 YYYY= -155.0855 ZZZZ= -48.9829 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.1046 XXZZ= -13.3393 YYZZ= -34.9985 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.497879136055D+01 E-N=-4.008800108164D+02 KE= 1.161276837818D+02 Symmetry A1 KE= 7.337195846621D+01 Symmetry A2 KE= 1.213997660647D+00 Symmetry B1 KE= 2.008358967581D+00 Symmetry B2 KE= 3.953336868731D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.06996 78.64495 28.06247 26.23313 2 H(1) -0.01030 -46.01758 -16.42022 -15.34981 3 H(1) -0.00998 -44.61392 -15.91936 -14.88160 4 C(13) -0.04340 -48.79112 -17.40988 -16.27497 5 H(1) 0.00309 13.83207 4.93562 4.61388 6 C(13) 0.06996 78.64495 28.06247 26.23313 7 H(1) -0.01030 -46.01758 -16.42022 -15.34981 8 H(1) -0.00998 -44.61392 -15.91936 -14.88160 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.691817 -0.342442 -0.349375 2 Atom -0.003085 0.025105 -0.022019 3 Atom -0.005269 -0.040359 0.045627 4 Atom -0.218541 0.127230 0.091311 5 Atom -0.009062 0.013400 -0.004338 6 Atom 0.691817 -0.342442 -0.349375 7 Atom -0.003085 0.025105 -0.022019 8 Atom -0.005269 -0.040359 0.045627 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.005649 2 Atom 0.000000 0.000000 0.043404 3 Atom 0.000000 0.000000 -0.000155 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.005649 7 Atom 0.000000 0.000000 -0.043404 8 Atom 0.000000 0.000000 0.000155 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3525 -47.307 -16.880 -15.780 0.0000 -0.4883 0.8727 1 C(13) Bbb -0.3393 -45.528 -16.246 -15.187 0.0000 0.8727 0.4883 Bcc 0.6918 92.835 33.126 30.966 1.0000 0.0000 0.0000 Baa -0.0478 -25.528 -9.109 -8.515 0.0000 -0.5113 0.8594 2 H(1) Bbb -0.0031 -1.646 -0.587 -0.549 1.0000 0.0000 0.0000 Bcc 0.0509 27.174 9.696 9.064 0.0000 0.8594 0.5113 Baa -0.0404 -21.534 -7.684 -7.183 0.0000 1.0000 0.0018 3 H(1) Bbb -0.0053 -2.811 -1.003 -0.938 1.0000 0.0000 0.0000 Bcc 0.0456 24.345 8.687 8.121 0.0000 -0.0018 1.0000 Baa -0.2185 -29.326 -10.464 -9.782 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0913 12.253 4.372 4.087 0.0000 0.0000 1.0000 Bcc 0.1272 17.073 6.092 5.695 0.0000 1.0000 0.0000 Baa -0.0091 -4.835 -1.725 -1.613 1.0000 0.0000 0.0000 5 H(1) Bbb -0.0043 -2.314 -0.826 -0.772 0.0000 0.0000 1.0000 Bcc 0.0134 7.149 2.551 2.385 0.0000 1.0000 0.0000 Baa -0.3525 -47.307 -16.880 -15.780 0.0000 0.4883 0.8727 6 C(13) Bbb -0.3393 -45.528 -16.246 -15.187 0.0000 0.8727 -0.4883 Bcc 0.6918 92.835 33.126 30.966 1.0000 0.0000 0.0000 Baa -0.0478 -25.528 -9.109 -8.515 0.0000 0.5113 0.8594 7 H(1) Bbb -0.0031 -1.646 -0.587 -0.549 1.0000 0.0000 0.0000 Bcc 0.0509 27.174 9.696 9.064 0.0000 0.8594 -0.5113 Baa -0.0404 -21.534 -7.684 -7.183 0.0000 1.0000 -0.0018 8 H(1) Bbb -0.0053 -2.811 -1.003 -0.938 1.0000 0.0000 0.0000 Bcc 0.0456 24.345 8.687 8.121 0.0000 0.0018 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017998476 0.000000000 0.022807405 2 1 0.011748763 0.000000000 0.001708554 3 1 0.002563371 0.000000000 -0.010941407 4 6 0.000000000 0.000000000 -0.039809917 5 1 0.000000000 0.000000000 0.012660813 6 6 0.017998476 0.000000000 0.022807405 7 1 -0.011748763 0.000000000 0.001708554 8 1 -0.002563371 0.000000000 -0.010941407 ------------------------------------------------------------------- Cartesian Forces: Max 0.039809917 RMS 0.012857953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015032334 RMS 0.007248116 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 RFO step: Lambda=-4.14076166D-03 EMin= 2.07023643D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03863818 RMS(Int)= 0.00064480 Iteration 2 RMS(Cart)= 0.00073703 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.82D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01103 0.00000 0.02930 0.02930 2.05130 R2 2.02201 0.01094 0.00000 0.02907 0.02907 2.05107 R3 2.64826 -0.00998 0.00000 -0.02179 -0.02179 2.62647 R4 2.02201 0.01266 0.00000 0.03363 0.03363 2.05564 R5 2.64826 -0.00998 0.00000 -0.02179 -0.02179 2.62647 R6 2.02201 0.01103 0.00000 0.02930 0.02930 2.05130 R7 2.02201 0.01094 0.00000 0.02907 0.02907 2.05107 A1 2.09440 -0.00469 0.00000 -0.02857 -0.02857 2.06582 A2 2.09440 0.00420 0.00000 0.02557 0.02557 2.11996 A3 2.09440 0.00049 0.00000 0.00301 0.00301 2.09740 A4 2.09440 -0.00752 0.00000 -0.03353 -0.03353 2.06086 A5 2.09440 0.01503 0.00000 0.06707 0.06707 2.16146 A6 2.09440 -0.00752 0.00000 -0.03353 -0.03353 2.06086 A7 2.09440 0.00420 0.00000 0.02557 0.02557 2.11996 A8 2.09440 0.00049 0.00000 0.00301 0.00301 2.09740 A9 2.09440 -0.00469 0.00000 -0.02857 -0.02857 2.06582 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015032 0.000450 NO RMS Force 0.007248 0.000300 NO Maximum Displacement 0.098809 0.001800 NO RMS Displacement 0.038428 0.001200 NO Predicted change in Energy=-2.101834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226285 0.000000 -0.203996 2 1 0 2.162005 0.000000 0.346229 3 1 0 1.265935 0.000000 -1.288652 4 6 0 0.000000 0.000000 0.450194 5 1 0 0.000000 0.000000 1.537991 6 6 0 -1.226285 0.000000 -0.203996 7 1 0 -2.162005 0.000000 0.346229 8 1 0 -1.265935 0.000000 -1.288652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085504 0.000000 3 H 1.085381 1.864343 0.000000 4 C 1.389870 2.164503 2.150855 0.000000 5 H 2.130327 2.468717 3.097177 1.087798 0.000000 6 C 2.452571 3.432675 2.718022 1.389870 2.130327 7 H 3.432675 4.324010 3.797843 2.164503 2.468717 8 H 2.718022 3.797843 2.531870 2.150855 3.097177 6 7 8 6 C 0.000000 7 H 1.085504 0.000000 8 H 1.085381 1.864343 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.226285 -0.199924 2 1 0 0.000000 2.162005 0.350300 3 1 0 0.000000 1.265935 -1.284581 4 6 0 0.000000 0.000000 0.454265 5 1 0 0.000000 0.000000 1.542063 6 6 0 0.000000 -1.226285 -0.199924 7 1 0 0.000000 -2.162005 0.350300 8 1 0 0.000000 -1.265935 -1.284581 --------------------------------------------------------------------- Rotational constants (GHZ): 53.7464496 10.3683308 8.6916147 Standard basis: 6-31G(d) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.8013536138 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 55 RedAO= T EigKep= 6.78D-03 NBF= 25 5 7 18 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 7 18 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlohalfc2vboattsstateOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7835 S= 0.5166 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=2092830. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -117.260207390 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7823 S= 0.5160 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7823, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003553916 0.000000000 0.004565892 2 1 0.000136750 0.000000000 -0.001361169 3 1 0.001814991 0.000000000 -0.000750607 4 6 0.000000000 0.000000000 -0.006381246 5 1 0.000000000 0.000000000 0.001473014 6 6 0.003553916 0.000000000 0.004565892 7 1 -0.000136750 0.000000000 -0.001361169 8 1 -0.001814991 0.000000000 -0.000750607 ------------------------------------------------------------------- Cartesian Forces: Max 0.006381246 RMS 0.002248181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003214153 RMS 0.001398814 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= -2.37D-03 DEPred=-2.10D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6977D-01 Trust test= 1.13D+00 RLast= 1.23D-01 DXMaxT set to 3.70D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.14261 0.16000 0.16000 0.16000 0.16252 Eigenvalues --- 0.20407 0.36628 0.37230 0.37230 0.37230 Eigenvalues --- 0.39614 0.44185 0.45389 RFO step: Lambda=-1.36549462D-04 EMin= 2.07023643D-02 Quartic linear search produced a step of 0.19501. Iteration 1 RMS(Cart)= 0.01634847 RMS(Int)= 0.00015056 Iteration 2 RMS(Cart)= 0.00014360 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.97D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05130 -0.00057 0.00571 -0.00652 -0.00081 2.05050 R2 2.05107 0.00082 0.00567 -0.00203 0.00364 2.05471 R3 2.62647 -0.00257 -0.00425 -0.00326 -0.00751 2.61896 R4 2.05564 0.00147 0.00656 -0.00065 0.00591 2.06155 R5 2.62647 -0.00257 -0.00425 -0.00326 -0.00751 2.61896 R6 2.05130 -0.00057 0.00571 -0.00652 -0.00081 2.05050 R7 2.05107 0.00082 0.00567 -0.00203 0.00364 2.05471 A1 2.06582 -0.00207 -0.00557 -0.01100 -0.01657 2.04925 A2 2.11996 0.00048 0.00499 -0.00042 0.00457 2.12453 A3 2.09740 0.00159 0.00059 0.01142 0.01200 2.10941 A4 2.06086 -0.00161 -0.00654 -0.00343 -0.00997 2.05089 A5 2.16146 0.00321 0.01308 0.00687 0.01994 2.18141 A6 2.06086 -0.00161 -0.00654 -0.00343 -0.00997 2.05089 A7 2.11996 0.00048 0.00499 -0.00042 0.00457 2.12453 A8 2.09740 0.00159 0.00059 0.01142 0.01200 2.10941 A9 2.06582 -0.00207 -0.00557 -0.01100 -0.01657 2.04925 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003214 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.050786 0.001800 NO RMS Displacement 0.016334 0.001200 NO Predicted change in Energy=-1.270343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229222 0.000000 -0.201872 2 1 0 2.161588 0.000000 0.353182 3 1 0 1.292810 0.000000 -1.287318 4 6 0 0.000000 0.000000 0.438220 5 1 0 0.000000 0.000000 1.529143 6 6 0 -1.229222 0.000000 -0.201872 7 1 0 -2.161588 0.000000 0.353182 8 1 0 -1.292810 0.000000 -1.287318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085077 0.000000 3 H 1.087307 1.856344 0.000000 4 C 1.385894 2.163260 2.156116 0.000000 5 H 2.123064 2.460762 3.099001 1.090923 0.000000 6 C 2.458443 3.435938 2.745694 1.385894 2.123064 7 H 3.435938 4.323176 3.824147 2.163260 2.460762 8 H 2.745694 3.824147 2.585620 2.156116 3.099001 6 7 8 6 C 0.000000 7 H 1.085077 0.000000 8 H 1.087307 1.856344 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.229222 -0.196121 2 1 0 0.000000 2.161588 0.358933 3 1 0 0.000000 1.292810 -1.281567 4 6 0 0.000000 0.000000 0.443971 5 1 0 0.000000 0.000000 1.534894 6 6 0 0.000000 -1.229222 -0.196121 7 1 0 0.000000 -2.161588 0.358933 8 1 0 0.000000 -1.292810 -1.281567 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7499266 10.3032229 8.6713818 Standard basis: 6-31G(d) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.8217884617 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 55 RedAO= T EigKep= 6.79D-03 NBF= 25 5 7 18 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 7 18 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlohalfc2vboattsstateOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7822 S= 0.5160 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=2092830. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -117.260349470 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7818 S= 0.5158 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7818, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106365 0.000000000 -0.000359061 2 1 -0.000093589 0.000000000 -0.000179376 3 1 0.000421036 0.000000000 0.000281644 4 6 0.000000000 0.000000000 0.000744593 5 1 0.000000000 0.000000000 -0.000231008 6 6 0.000106365 0.000000000 -0.000359061 7 1 0.000093589 0.000000000 -0.000179376 8 1 -0.000421036 0.000000000 0.000281644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744593 RMS 0.000248606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525687 RMS 0.000241588 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-04 DEPred=-1.27D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 6.2187D-01 1.2192D-01 Trust test= 1.12D+00 RLast= 4.06D-02 DXMaxT set to 3.70D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.11905 0.16000 0.16000 0.16000 0.16269 Eigenvalues --- 0.20689 0.37201 0.37230 0.37230 0.37324 Eigenvalues --- 0.40264 0.45389 0.45832 RFO step: Lambda=-5.71622667D-06 EMin= 2.07023643D-02 Quartic linear search produced a step of 0.09606. Iteration 1 RMS(Cart)= 0.00353972 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.29D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05050 -0.00017 -0.00008 -0.00021 -0.00029 2.05021 R2 2.05471 -0.00026 0.00035 -0.00080 -0.00045 2.05426 R3 2.61896 0.00031 -0.00072 0.00117 0.00045 2.61941 R4 2.06155 -0.00023 0.00057 -0.00087 -0.00030 2.06124 R5 2.61896 0.00031 -0.00072 0.00117 0.00045 2.61941 R6 2.05050 -0.00017 -0.00008 -0.00021 -0.00029 2.05021 R7 2.05471 -0.00026 0.00035 -0.00080 -0.00045 2.05426 A1 2.04925 -0.00037 -0.00159 -0.00147 -0.00306 2.04619 A2 2.12453 -0.00015 0.00044 -0.00118 -0.00074 2.12379 A3 2.10941 0.00053 0.00115 0.00265 0.00380 2.11321 A4 2.05089 -0.00012 -0.00096 -0.00007 -0.00103 2.04986 A5 2.18141 0.00023 0.00192 0.00014 0.00206 2.18346 A6 2.05089 -0.00012 -0.00096 -0.00007 -0.00103 2.04986 A7 2.12453 -0.00015 0.00044 -0.00118 -0.00074 2.12379 A8 2.10941 0.00053 0.00115 0.00265 0.00380 2.11321 A9 2.04925 -0.00037 -0.00159 -0.00147 -0.00306 2.04619 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.011518 0.001800 NO RMS Displacement 0.003539 0.001200 NO Predicted change in Energy=-3.947207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230088 0.000000 -0.202096 2 1 0 2.161339 0.000000 0.354530 3 1 0 1.298905 0.000000 -1.286982 4 6 0 0.000000 0.000000 0.436840 5 1 0 0.000000 0.000000 1.527603 6 6 0 -1.230088 0.000000 -0.202096 7 1 0 -2.161339 0.000000 0.354530 8 1 0 -1.298905 0.000000 -1.286982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.087066 1.854280 0.000000 4 C 1.386130 2.162905 2.158406 0.000000 5 H 2.122493 2.459163 3.099846 1.090763 0.000000 6 C 2.460177 3.436802 2.751869 1.386130 2.122493 7 H 3.436802 4.322677 3.829863 2.162905 2.459163 8 H 2.751869 3.829863 2.597810 2.158406 3.099846 6 7 8 6 C 0.000000 7 H 1.084924 0.000000 8 H 1.087066 1.854280 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.230088 -0.195948 2 1 0 0.000000 2.161339 0.360678 3 1 0 0.000000 1.298905 -1.280834 4 6 0 0.000000 0.000000 0.442989 5 1 0 0.000000 0.000000 1.533752 6 6 0 0.000000 -1.230088 -0.195948 7 1 0 0.000000 -2.161339 0.360678 8 1 0 0.000000 -1.298905 -1.280834 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8498338 10.2862710 8.6618667 Standard basis: 6-31G(d) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.8061583563 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 55 RedAO= T EigKep= 6.83D-03 NBF= 25 5 7 18 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 7 18 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qlohalfc2vboattsstateOPTDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7818 S= 0.5158 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2092830. 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(UB3LYP) = -117.260353945 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7818 S= 0.5158 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7818, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097784 0.000000000 -0.000194156 2 1 -0.000027561 0.000000000 0.000020650 3 1 0.000055454 0.000000000 0.000101008 4 6 0.000000000 0.000000000 0.000276720 5 1 0.000000000 0.000000000 -0.000131726 6 6 0.000097784 0.000000000 -0.000194156 7 1 0.000027561 0.000000000 0.000020650 8 1 -0.000055454 0.000000000 0.000101008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276720 RMS 0.000095169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131726 RMS 0.000057339 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.47D-06 DEPred=-3.95D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-03 DXNew= 6.2187D-01 2.2483D-02 Trust test= 1.13D+00 RLast= 7.49D-03 DXMaxT set to 3.70D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.10884 0.15816 0.16000 0.16000 0.16000 Eigenvalues --- 0.20616 0.36461 0.37229 0.37230 0.37230 Eigenvalues --- 0.39311 0.45389 0.46702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.74214686D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15269 -0.15269 Iteration 1 RMS(Cart)= 0.00056719 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.13D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 -0.00001 -0.00004 0.00003 -0.00001 2.05020 R2 2.05426 -0.00010 -0.00007 -0.00021 -0.00028 2.05398 R3 2.61941 -0.00003 0.00007 -0.00015 -0.00008 2.61932 R4 2.06124 -0.00013 -0.00005 -0.00033 -0.00037 2.06087 R5 2.61941 -0.00003 0.00007 -0.00015 -0.00008 2.61932 R6 2.05021 -0.00001 -0.00004 0.00003 -0.00001 2.05020 R7 2.05426 -0.00010 -0.00007 -0.00021 -0.00028 2.05398 A1 2.04619 -0.00002 -0.00047 0.00020 -0.00027 2.04592 A2 2.12379 -0.00009 -0.00011 -0.00049 -0.00060 2.12319 A3 2.11321 0.00011 0.00058 0.00029 0.00087 2.11408 A4 2.04986 0.00002 -0.00016 0.00019 0.00003 2.04989 A5 2.18346 -0.00004 0.00031 -0.00038 -0.00007 2.18340 A6 2.04986 0.00002 -0.00016 0.00019 0.00003 2.04989 A7 2.12379 -0.00009 -0.00011 -0.00049 -0.00060 2.12319 A8 2.11321 0.00011 0.00058 0.00029 0.00087 2.11408 A9 2.04619 -0.00002 -0.00047 0.00020 -0.00027 2.04592 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001587 0.001800 YES RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-2.054916D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0871 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3861 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0908 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.3861 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0871 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 117.2381 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.684 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 121.0779 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 117.4484 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.1032 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.4484 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.684 -DE/DX = -0.0001 ! ! A8 A(4,6,8) 121.0779 -DE/DX = 0.0001 ! ! A9 A(7,6,8) 117.2381 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230088 0.000000 -0.202096 2 1 0 2.161339 0.000000 0.354530 3 1 0 1.298905 0.000000 -1.286982 4 6 0 0.000000 0.000000 0.436840 5 1 0 0.000000 0.000000 1.527603 6 6 0 -1.230088 0.000000 -0.202096 7 1 0 -2.161339 0.000000 0.354530 8 1 0 -1.298905 0.000000 -1.286982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.087066 1.854280 0.000000 4 C 1.386130 2.162905 2.158406 0.000000 5 H 2.122493 2.459163 3.099846 1.090763 0.000000 6 C 2.460177 3.436802 2.751869 1.386130 2.122493 7 H 3.436802 4.322677 3.829863 2.162905 2.459163 8 H 2.751869 3.829863 2.597810 2.158406 3.099846 6 7 8 6 C 0.000000 7 H 1.084924 0.000000 8 H 1.087066 1.854280 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.230088 -0.195948 2 1 0 0.000000 2.161339 0.360678 3 1 0 0.000000 1.298905 -1.280834 4 6 0 0.000000 0.000000 0.442989 5 1 0 0.000000 0.000000 1.533752 6 6 0 0.000000 -1.230088 -0.195948 7 1 0 0.000000 -2.161339 0.360678 8 1 0 0.000000 -1.298905 -1.280834 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8498338 10.2862710 8.6618667 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 2-A2. Alpha occ. eigenvalues -- -10.19060 -10.18967 -10.18948 -0.78877 -0.67773 Alpha occ. eigenvalues -- -0.55422 -0.47449 -0.43204 -0.38263 -0.35773 Alpha occ. eigenvalues -- -0.31639 -0.19286 Alpha virt. eigenvalues -- 0.04999 0.11022 0.13397 0.15082 0.19563 Alpha virt. eigenvalues -- 0.20051 0.30951 0.37433 0.49853 0.51909 Alpha virt. eigenvalues -- 0.52518 0.58973 0.62175 0.64619 0.65887 Alpha virt. eigenvalues -- 0.66362 0.84638 0.86199 0.88234 0.92126 Alpha virt. eigenvalues -- 0.94128 0.99568 1.12000 1.13790 1.32564 Alpha virt. eigenvalues -- 1.36434 1.46435 1.66310 1.70967 1.85536 Alpha virt. eigenvalues -- 1.91661 1.94914 2.10337 2.19324 2.22088 Alpha virt. eigenvalues -- 2.31667 2.44798 2.53587 2.78173 2.90931 Alpha virt. eigenvalues -- 4.07170 4.13284 4.37894 Beta occ. eigenvalues -- -10.19383 -10.18072 -10.18071 -0.77806 -0.65255 Beta occ. eigenvalues -- -0.54750 -0.46970 -0.42609 -0.37686 -0.35515 Beta occ. eigenvalues -- -0.28433 Beta virt. eigenvalues -- -0.06751 0.07762 0.11380 0.13855 0.15994 Beta virt. eigenvalues -- 0.19971 0.20339 0.31225 0.37815 0.50198 Beta virt. eigenvalues -- 0.52194 0.55672 0.62454 0.63519 0.65667 Beta virt. eigenvalues -- 0.66658 0.67320 0.85209 0.86818 0.88047 Beta virt. eigenvalues -- 0.92972 0.94821 1.01316 1.12566 1.14456 Beta virt. eigenvalues -- 1.32758 1.38577 1.47775 1.70747 1.74903 Beta virt. eigenvalues -- 1.87749 1.92117 1.95690 2.14183 2.21227 Beta virt. eigenvalues -- 2.22558 2.33509 2.46411 2.54670 2.78503 Beta virt. eigenvalues -- 2.91170 4.08351 4.15592 4.38402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.146003 0.365049 0.368522 0.562536 -0.051985 -0.049682 2 H 0.365049 0.556294 -0.040622 -0.024039 -0.006443 0.004678 3 H 0.368522 -0.040622 0.562159 -0.034388 0.005475 -0.009198 4 C 0.562536 -0.024039 -0.034388 4.652202 0.371470 0.562536 5 H -0.051985 -0.006443 0.005475 0.371470 0.605793 -0.051985 6 C -0.049682 0.004678 -0.009198 0.562536 -0.051985 5.146003 7 H 0.004678 -0.000184 0.000022 -0.024039 -0.006443 0.365049 8 H -0.009198 0.000022 0.005726 -0.034388 0.005475 0.368522 7 8 1 C 0.004678 -0.009198 2 H -0.000184 0.000022 3 H 0.000022 0.005726 4 C -0.024039 -0.034388 5 H -0.006443 0.005475 6 C 0.365049 0.368522 7 H 0.556294 -0.040622 8 H -0.040622 0.562159 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.748177 -0.002133 -0.003069 -0.009710 -0.001152 -0.032710 2 H -0.002133 -0.033284 0.001762 -0.001323 0.000329 -0.000055 3 H -0.003069 0.001762 -0.031362 -0.000449 -0.000090 0.000408 4 C -0.009710 -0.001323 -0.000449 -0.255128 0.003223 -0.009710 5 H -0.001152 0.000329 -0.000090 0.003223 0.009185 -0.001152 6 C -0.032710 -0.000055 0.000408 -0.009710 -0.001152 0.748177 7 H -0.000055 0.000006 -0.000011 -0.001323 0.000329 -0.002133 8 H 0.000408 -0.000011 -0.000096 -0.000449 -0.000090 -0.003069 7 8 1 C -0.000055 0.000408 2 H 0.000006 -0.000011 3 H -0.000011 -0.000096 4 C -0.001323 -0.000449 5 H 0.000329 -0.000090 6 C -0.002133 -0.003069 7 H -0.033284 0.001762 8 H 0.001762 -0.031362 Mulliken charges and spin densities: 1 2 1 C -0.335924 0.699757 2 H 0.145246 -0.034708 3 H 0.142302 -0.032907 4 C -0.031890 -0.274868 5 H 0.128644 0.010583 6 C -0.335924 0.699757 7 H 0.145246 -0.034708 8 H 0.142302 -0.032907 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.048377 0.632143 4 C 0.096753 -0.264285 6 C -0.048377 0.632143 Electronic spatial extent (au): = 179.1695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0769 Tot= 0.0769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5095 YY= -17.5840 ZZ= -17.4223 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6709 YY= 1.2546 ZZ= 1.4163 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3832 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1246 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0849 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3356 YYYY= -159.0971 ZZZZ= -48.4117 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.1399 XXZZ= -13.1673 YYZZ= -35.3137 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.480615835633D+01 E-N=-4.004855727113D+02 KE= 1.160708768418D+02 Symmetry A1 KE= 7.334538512371D+01 Symmetry A2 KE= 1.212568648020D+00 Symmetry B1 KE= 2.021945957975D+00 Symmetry B2 KE= 3.949097711212D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.07024 78.96084 28.17519 26.33850 2 H(1) -0.01036 -46.31226 -16.52537 -15.44811 3 H(1) -0.00991 -44.31541 -15.81284 -14.78203 4 C(13) -0.04353 -48.93354 -17.46071 -16.32247 5 H(1) 0.00312 13.92658 4.96935 4.64541 6 C(13) 0.07024 78.96084 28.17519 26.33850 7 H(1) -0.01036 -46.31226 -16.52537 -15.44811 8 H(1) -0.00991 -44.31541 -15.81284 -14.78203 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.688175 -0.342455 -0.345721 2 Atom -0.003905 0.023928 -0.020024 3 Atom -0.005764 -0.039203 0.044967 4 Atom -0.212931 0.130381 0.082550 5 Atom -0.009197 0.013095 -0.003898 6 Atom 0.688175 -0.342455 -0.345721 7 Atom -0.003905 0.023928 -0.020024 8 Atom -0.005764 -0.039203 0.044967 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.006116 2 Atom 0.000000 0.000000 0.042689 3 Atom 0.000000 0.000000 -0.005889 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.006116 7 Atom 0.000000 0.000000 -0.042689 8 Atom 0.000000 0.000000 0.005889 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3504 -47.023 -16.779 -15.685 0.0000 -0.6091 0.7931 1 C(13) Bbb -0.3378 -45.324 -16.173 -15.118 0.0000 0.7931 0.6091 Bcc 0.6882 92.347 32.952 30.803 1.0000 0.0000 0.0000 Baa -0.0461 -24.576 -8.769 -8.198 0.0000 -0.5207 0.8537 2 H(1) Bbb -0.0039 -2.083 -0.743 -0.695 1.0000 0.0000 0.0000 Bcc 0.0500 26.660 9.513 8.893 0.0000 0.8537 0.5207 Baa -0.0396 -21.136 -7.542 -7.050 0.0000 0.9976 0.0695 3 H(1) Bbb -0.0058 -3.076 -1.097 -1.026 1.0000 0.0000 0.0000 Bcc 0.0454 24.211 8.639 8.076 0.0000 -0.0695 0.9976 Baa -0.2129 -28.573 -10.196 -9.531 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0825 11.077 3.953 3.695 0.0000 0.0000 1.0000 Bcc 0.1304 17.496 6.243 5.836 0.0000 1.0000 0.0000 Baa -0.0092 -4.907 -1.751 -1.637 1.0000 0.0000 0.0000 5 H(1) Bbb -0.0039 -2.080 -0.742 -0.694 0.0000 0.0000 1.0000 Bcc 0.0131 6.987 2.493 2.331 0.0000 1.0000 0.0000 Baa -0.3504 -47.023 -16.779 -15.685 0.0000 0.6091 0.7931 6 C(13) Bbb -0.3378 -45.324 -16.173 -15.118 0.0000 0.7931 -0.6091 Bcc 0.6882 92.347 32.952 30.803 1.0000 0.0000 0.0000 Baa -0.0461 -24.576 -8.769 -8.198 0.0000 0.5207 0.8537 7 H(1) Bbb -0.0039 -2.083 -0.743 -0.695 1.0000 0.0000 0.0000 Bcc 0.0500 26.660 9.513 8.893 0.0000 0.8537 -0.5207 Baa -0.0396 -21.136 -7.542 -7.050 0.0000 0.9976 -0.0695 8 H(1) Bbb -0.0058 -3.076 -1.097 -1.026 1.0000 0.0000 0.0000 Bcc 0.0454 24.211 8.639 8.076 0.0000 0.0695 0.9976 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|UB3LYP|6-31G(d)|C3H5(2)|QL811|12-M ar-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||c2vboattsstateOPT|| 0,2|C,1.2300884468,0.,-0.2020961197|H,2.1613385364,0.,0.3545301599|H,1 .2989050036,0.,-1.2869819304|C,0.,0.,0.4368403767|H,0.,0.,1.5276032437 |C,-1.2300884468,0.,-0.2020961197|H,-2.1613385364,0.,0.3545301599|H,-1 .2989050036,0.,-1.2869819304||Version=EM64W-G09RevD.01|State=2-A2|HF=- 117.2603539|S2=0.78181|S2-1=0.|S2A=0.750195|RMSD=1.389e-009|RMSF=9.517 e-005|Dipole=0.,0.,0.0302534|Quadrupole=0.9327349,-1.9857324,1.0529975 ,0.,0.,0.|PG=C02V [C2(C1H1),SGV(C2H4)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 21:36:35 2014.