Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4312. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 20-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\allyl_fopt.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt freq hf/sto-3g geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/6=3,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- allyl_fopt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -0.52493 1.16798 0. H -1.59493 1.16798 0. C 0.17336 2.38301 0. H -0.3598 3.31072 0. H 1.24336 2.38301 0. C 0.17336 -0.04705 0. H 1.24334 -0.05341 0. H -0.36531 -0.97158 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4014 estimate D2E/DX2 ! ! R3 R(1,6) 1.4014 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.2269 estimate D2E/DX2 ! ! A8 A(1,6,8) 119.8865 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524934 1.167979 0.000000 2 1 0 -1.594934 1.167979 0.000000 3 6 0 0.173361 2.383012 0.000000 4 1 0 -0.359803 3.310717 0.000000 5 1 0 1.243361 2.383012 0.000000 6 6 0 0.173361 -0.047054 0.000000 7 1 0 1.243342 -0.053412 0.000000 8 1 0 -0.365306 -0.971575 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.149092 2.473232 1.070000 0.000000 5 H 2.145501 3.087430 1.070000 1.852234 0.000000 6 C 1.401400 2.145501 2.430067 3.399837 2.655207 7 H 2.149092 3.089920 2.661019 3.726585 2.436424 8 H 2.145501 2.467727 3.397561 4.282296 3.720358 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.485690 0.000000 2 1 0 -0.000304 1.555690 0.000000 3 6 0 1.215232 -0.212260 0.000000 4 1 0 2.142785 0.321167 0.000000 5 1 0 1.215536 -1.282260 0.000000 6 6 0 -1.214835 -0.212950 0.000000 7 1 0 -1.220888 -1.282933 0.000000 8 1 0 -2.139509 0.325454 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 51.1617297 10.6030749 8.7828603 Standard basis: STO-3G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 3 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. 20 basis functions, 60 primitive gaussians, 20 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9629287405 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 20 RedAO= T EigKep= 2.80D-01 NBF= 17 3 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 2-A". Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=858652. 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) = -115.052525666 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 1.0942 S= 0.6594 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0942, after 0.7713 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -11.01825 -11.01815 -11.01222 -1.01672 -0.89589 Alpha occ. eigenvalues -- -0.71439 -0.61137 -0.55342 -0.48241 -0.47382 Alpha occ. eigenvalues -- -0.42100 -0.30743 Alpha virt. eigenvalues -- 0.38146 0.63602 0.66804 0.68591 0.76209 Alpha virt. eigenvalues -- 0.78769 0.97309 1.00210 Beta occ. eigenvalues -- -11.03354 -10.99236 -10.99229 -1.00150 -0.80870 Beta occ. eigenvalues -- -0.70954 -0.60119 -0.54188 -0.47146 -0.47052 Beta occ. eigenvalues -- -0.36917 Beta virt. eigenvalues -- 0.28556 0.43123 0.63764 0.70948 0.72839 Beta virt. eigenvalues -- 0.78111 0.78443 0.98461 1.00679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.811533 0.394454 0.478531 -0.024466 -0.024500 0.478626 2 H 0.394454 0.597252 -0.025469 -0.003505 0.001713 -0.025443 3 C 0.478531 -0.025469 4.916406 0.392606 0.392866 -0.032996 4 H -0.024466 -0.003505 0.392606 0.596713 -0.022551 0.001439 5 H -0.024500 0.001713 0.392866 -0.022551 0.595686 -0.004298 6 C 0.478626 -0.025443 -0.032996 0.001439 -0.004298 4.916359 7 H -0.024234 0.001701 -0.004229 0.000035 0.000515 0.392908 8 H -0.024732 -0.003562 0.001448 -0.000039 0.000036 0.392564 7 8 1 C -0.024234 -0.024732 2 H 0.001701 -0.003562 3 C -0.004229 0.001448 4 H 0.000035 -0.000039 5 H 0.000515 0.000036 6 C 0.392908 0.392564 7 H 0.595082 -0.022548 8 H -0.022548 0.597228 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.870031 0.006446 -0.000588 0.000320 0.000298 -0.000599 2 H 0.006446 0.053885 -0.000941 0.000118 0.000002 -0.000936 3 C -0.000588 -0.000941 1.077463 -0.005928 -0.006238 -0.007814 4 H 0.000320 0.000118 -0.005928 -0.071565 -0.000087 0.000042 5 H 0.000298 0.000002 -0.006238 -0.000087 -0.070862 0.000100 6 C -0.000599 -0.000936 -0.007814 0.000042 0.000100 1.077475 7 H 0.000259 0.000003 0.000101 -0.000004 0.000226 -0.006239 8 H 0.000357 0.000118 0.000042 -0.000002 -0.000004 -0.005929 7 8 1 C 0.000259 0.000357 2 H 0.000003 0.000118 3 C 0.000101 0.000042 4 H -0.000004 -0.000002 5 H 0.000226 -0.000004 6 C -0.006239 -0.005929 7 H -0.070860 -0.000087 8 H -0.000087 -0.071574 Mulliken charges and spin densities: 1 2 1 C -0.065211 -0.863539 2 H 0.062860 0.058695 3 C -0.119163 1.056096 4 H 0.059768 -0.077106 5 H 0.060531 -0.076565 6 C -0.119158 1.056099 7 H 0.060769 -0.076600 8 H 0.059604 -0.077079 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.002352 -0.804844 3 C 0.001137 0.902424 6 C 0.001215 0.902420 Electronic spatial extent (au): = 174.7349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0161 Z= 0.0000 Tot= 0.0161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5971 YY= -17.0316 ZZ= -19.1711 XY= 0.0047 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3362 YY= 0.9017 ZZ= -1.2379 XY= 0.0047 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0297 YYY= -0.4228 ZZZ= 0.0000 XYY= -0.0169 XXY= 1.0759 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0160 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.7868 YYYY= -46.1256 ZZZZ= -15.3607 XXXY= 0.0073 XXXZ= 0.0000 YYYX= 0.0081 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.6426 XXZZ= -29.9399 YYZZ= -11.5179 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0024 N-N= 6.496292874054D+01 E-N=-3.979582684934D+02 KE= 1.144445603250D+02 Symmetry A' KE= 1.103925726017D+02 Symmetry A" KE= 4.051987723336D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.19654 -220.94673 -78.83929 -73.69990 2 H(1) 0.02062 92.17918 32.89182 30.74766 3 C(13) 0.21147 237.72747 84.82707 79.29735 4 H(1) -0.02745 -122.71390 -43.78737 -40.93295 5 H(1) -0.02723 -121.71146 -43.42967 -40.59857 6 C(13) 0.21148 237.74501 84.83333 79.30320 7 H(1) -0.02723 -121.72798 -43.43557 -40.60409 8 H(1) -0.02745 -122.71024 -43.78606 -40.93173 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.379775 0.334792 -0.714567 2 Atom 0.058223 -0.064937 0.006714 3 Atom -0.478374 -0.481058 0.959432 4 Atom 0.052071 -0.026414 -0.025657 5 Atom -0.070468 0.098717 -0.028249 6 Atom -0.477985 -0.481433 0.959418 7 Atom -0.070561 0.098809 -0.028249 8 Atom 0.051088 -0.025462 -0.025625 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000037 0.000000 0.000000 2 Atom 0.000026 0.000000 0.000000 3 Atom 0.019383 0.000000 0.000000 4 Atom 0.085725 0.000000 0.000000 5 Atom 0.005317 0.000000 0.000000 6 Atom -0.019588 0.000000 0.000000 7 Atom -0.004280 0.000000 0.000000 8 Atom -0.086227 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.7146 -95.888 -34.215 -31.985 0.0000 0.0000 1.0000 1 C(13) Bbb 0.3348 44.926 16.031 14.986 -0.0008 1.0000 0.0000 Bcc 0.3798 50.962 18.185 16.999 1.0000 0.0008 0.0000 Baa -0.0649 -34.647 -12.363 -11.557 -0.0002 1.0000 0.0000 2 H(1) Bbb 0.0067 3.582 1.278 1.195 0.0000 0.0000 1.0000 Bcc 0.0582 31.065 11.085 10.362 1.0000 0.0002 0.0000 Baa -0.4991 -66.981 -23.900 -22.342 -0.6823 0.7311 0.0000 3 C(13) Bbb -0.4603 -61.766 -22.040 -20.603 0.7311 0.6823 0.0000 Bcc 0.9594 128.747 45.940 42.945 0.0000 0.0000 1.0000 Baa -0.0815 -43.459 -15.507 -14.496 -0.5403 0.8415 0.0000 4 H(1) Bbb -0.0257 -13.689 -4.885 -4.566 0.0000 0.0000 1.0000 Bcc 0.1071 57.148 20.392 19.063 0.8415 0.5403 0.0000 Baa -0.0706 -37.688 -13.448 -12.571 0.9995 -0.0314 0.0000 5 H(1) Bbb -0.0282 -15.072 -5.378 -5.028 0.0000 0.0000 1.0000 Bcc 0.0989 52.760 18.826 17.599 0.0314 0.9995 0.0000 Baa -0.4994 -67.011 -23.911 -22.352 0.6754 0.7375 0.0000 6 C(13) Bbb -0.4600 -61.734 -22.028 -20.592 0.7375 -0.6754 0.0000 Bcc 0.9594 128.745 45.939 42.945 0.0000 0.0000 1.0000 Baa -0.0707 -37.706 -13.454 -12.577 0.9997 0.0252 0.0000 7 H(1) Bbb -0.0282 -15.072 -5.378 -5.028 0.0000 0.0000 1.0000 Bcc 0.0989 52.778 18.832 17.605 -0.0252 0.9997 0.0000 Baa -0.0815 -43.499 -15.522 -14.510 0.5451 0.8384 0.0000 8 H(1) Bbb -0.0256 -13.672 -4.879 -4.561 0.0000 0.0000 1.0000 Bcc 0.1072 57.172 20.400 19.070 0.8384 -0.5451 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021570107 0.000425968 0.000000000 2 1 -0.012372840 -0.000091306 0.000000000 3 6 -0.013521739 -0.004658427 0.000000000 4 1 -0.000412824 0.011550958 0.000000000 5 1 0.009697830 0.004123147 0.000000000 6 6 -0.014445966 0.004195703 0.000000000 7 1 0.009601460 -0.003697924 0.000000000 8 1 -0.000116027 -0.011848119 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021570107 RMS 0.008011117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014519407 RMS 0.006809474 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=-3.94814272D-03 EMin= 2.07023627D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05141005 RMS(Int)= 0.00066252 Iteration 2 RMS(Cart)= 0.00069894 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01237 0.00000 0.03288 0.03288 2.05489 R2 2.64826 0.00744 0.00000 0.01625 0.01625 2.66451 R3 2.64826 0.00737 0.00000 0.01610 0.01610 2.66436 R4 2.02201 0.01022 0.00000 0.02716 0.02716 2.04917 R5 2.02201 0.00970 0.00000 0.02578 0.02578 2.04778 R6 2.02201 0.00962 0.00000 0.02558 0.02558 2.04758 R7 2.02201 0.01030 0.00000 0.02736 0.02736 2.04937 A1 2.09241 -0.00717 0.00000 -0.03185 -0.03185 2.06056 A2 2.09241 -0.00735 0.00000 -0.03298 -0.03298 2.05943 A3 2.09836 0.01452 0.00000 0.06483 0.06483 2.16319 A4 2.09836 0.00450 0.00000 0.02743 0.02743 2.12579 A5 2.09241 0.00192 0.00000 0.01171 0.01171 2.10413 A6 2.09241 -0.00642 0.00000 -0.03914 -0.03914 2.05327 A7 2.09836 0.00096 0.00000 0.00583 0.00583 2.10418 A8 2.09241 0.00545 0.00000 0.03325 0.03325 2.12566 A9 2.09241 -0.00641 0.00000 -0.03908 -0.03908 2.05334 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 0.014519 0.000450 NO RMS Force 0.006809 0.000300 NO Maximum Displacement 0.143267 0.001800 NO RMS Displacement 0.051400 0.001200 NO Predicted change in Energy=-2.005269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496805 1.168132 0.000000 2 1 0 -1.584207 1.168596 0.000000 3 6 0 0.167014 2.412094 0.000000 4 1 0 -0.377066 3.350095 0.000000 5 1 0 1.249645 2.458826 0.000000 6 6 0 0.164513 -0.077069 0.000000 7 1 0 1.246942 -0.125999 0.000000 8 1 0 -0.381589 -1.014016 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087402 0.000000 3 C 1.409999 2.147804 0.000000 4 H 2.185245 2.493216 1.084375 0.000000 5 H 2.171631 3.113746 1.083640 1.854872 0.000000 6 C 1.409917 2.147022 2.489164 3.469691 2.758310 7 H 2.171505 3.113099 2.758290 3.836748 2.584827 8 H 2.185188 2.492004 3.469754 4.364113 3.836868 6 7 8 6 C 0.000000 7 H 1.083535 0.000000 8 H 1.084480 1.854909 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.460373 0.000000 2 1 0 -0.000624 1.547775 0.000000 3 6 0 1.244625 -0.202201 0.000000 4 1 0 2.182081 0.342817 0.000000 5 1 0 1.292440 -1.284785 0.000000 6 6 0 -1.244538 -0.202191 0.000000 7 1 0 -1.292386 -1.284668 0.000000 8 1 0 -2.182032 0.342974 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.1975906 10.0794227 8.4738671 Standard basis: STO-3G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 3 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. 20 basis functions, 60 primitive gaussians, 20 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.1683668966 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 20 RedAO= T EigKep= 2.91D-01 NBF= 17 3 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\allyl_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000143 Ang= -0.02 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0973 S= 0.6607 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=858635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.054181968 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 1.1085 S= 0.6655 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1085, after 0.7739 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 -0.000853425 -0.000041845 0.000000000 2 1 0.002695727 0.000091003 0.000000000 3 6 -0.000352942 -0.002798843 0.000000000 4 1 0.001369910 -0.002980466 0.000000000 5 1 -0.001999745 0.001037239 0.000000000 6 6 -0.000390688 0.002688271 0.000000000 7 1 -0.001903999 -0.001054621 0.000000000 8 1 0.001435162 0.003059262 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003059262 RMS 0.001518411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004646344 RMS 0.001923908 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= -1.66D-03 DEPred=-2.01D-03 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D-01 3.7714D-01 Trust test= 8.26D-01 RLast= 1.26D-01 DXMaxT set to 3.77D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.14894 0.16000 0.16000 0.16000 0.16498 Eigenvalues --- 0.21635 0.37127 0.37230 0.37230 0.37230 Eigenvalues --- 0.40056 0.45389 0.52057 RFO step: Lambda=-1.27953025D-04 EMin= 2.07023627D-02 Quartic linear search produced a step of -0.13050. Iteration 1 RMS(Cart)= 0.00746700 RMS(Int)= 0.00002965 Iteration 2 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.67D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05489 -0.00270 -0.00429 -0.00103 -0.00532 2.04957 R2 2.66451 -0.00465 -0.00212 -0.00629 -0.00841 2.65610 R3 2.66436 -0.00455 -0.00210 -0.00613 -0.00823 2.65613 R4 2.04917 -0.00327 -0.00355 -0.00328 -0.00682 2.04235 R5 2.04778 -0.00195 -0.00336 -0.00044 -0.00380 2.04398 R6 2.04758 -0.00185 -0.00334 -0.00024 -0.00358 2.04401 R7 2.04937 -0.00337 -0.00357 -0.00348 -0.00705 2.04232 A1 2.06056 0.00017 0.00416 -0.00450 -0.00034 2.06022 A2 2.05943 0.00036 0.00430 -0.00365 0.00066 2.06009 A3 2.16319 -0.00053 -0.00846 0.00815 -0.00031 2.16288 A4 2.12579 -0.00119 -0.00358 -0.00217 -0.00575 2.12003 A5 2.10413 0.00174 -0.00153 0.01130 0.00978 2.11390 A6 2.05327 -0.00055 0.00511 -0.00913 -0.00402 2.04925 A7 2.10418 0.00176 -0.00076 0.01047 0.00971 2.11389 A8 2.12566 -0.00119 -0.00434 -0.00125 -0.00559 2.12007 A9 2.05334 -0.00057 0.00510 -0.00922 -0.00412 2.04922 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 0.004646 0.000450 NO RMS Force 0.001924 0.000300 NO Maximum Displacement 0.019373 0.001800 NO RMS Displacement 0.007464 0.001200 NO Predicted change in Energy=-1.010985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494312 1.168083 0.000000 2 1 0 -1.578896 1.169085 0.000000 3 6 0 0.167603 2.408016 0.000000 4 1 0 -0.379891 3.339843 0.000000 5 1 0 1.247727 2.465055 0.000000 6 6 0 0.165161 -0.073168 0.000000 7 1 0 1.245184 -0.132335 0.000000 8 1 0 -0.384129 -1.003921 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084585 0.000000 3 C 1.405548 2.141310 0.000000 4 H 2.174772 2.479879 1.080764 0.000000 5 H 2.171828 3.109556 1.081629 1.847808 0.000000 6 C 1.405564 2.141245 2.481186 3.456259 2.759444 7 H 2.171850 3.109521 2.759450 3.833652 2.597391 8 H 2.174797 2.479803 3.456258 4.343766 3.833634 6 7 8 6 C 0.000000 7 H 1.081643 0.000000 8 H 1.080749 1.847788 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.458691 0.000000 2 1 0 -0.000088 1.543275 0.000000 3 6 0 1.240597 -0.201978 0.000000 4 1 0 2.171873 0.346452 0.000000 5 1 0 1.298722 -1.282044 0.000000 6 6 0 -1.240588 -0.202029 0.000000 7 1 0 -1.298669 -1.282111 0.000000 8 1 0 -2.171892 0.346325 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.4404221 10.1389537 8.5221027 Standard basis: STO-3G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 3 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. 20 basis functions, 60 primitive gaussians, 20 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.3484820819 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 20 RedAO= T EigKep= 2.88D-01 NBF= 17 3 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\allyl_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.1069 S= 0.6648 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=858635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.054289969 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 1.1013 S= 0.6625 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1013, after 0.7728 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 -0.000030523 -0.000021557 0.000000000 2 1 0.000268314 0.000009534 0.000000000 3 6 0.000226506 -0.000498277 0.000000000 4 1 -0.000089770 0.000127144 0.000000000 5 1 -0.000259103 0.000144866 0.000000000 6 6 0.000257989 0.000516960 0.000000000 7 1 -0.000271333 -0.000142711 0.000000000 8 1 -0.000102080 -0.000135958 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516960 RMS 0.000198128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268305 RMS 0.000161536 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= -1.08D-04 DEPred=-1.01D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 6.3427D-01 7.2144D-02 Trust test= 1.07D+00 RLast= 2.40D-02 DXMaxT set to 3.77D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.14331 0.16000 0.16000 0.16000 0.16182 Eigenvalues --- 0.21573 0.37185 0.37230 0.37230 0.37230 Eigenvalues --- 0.40234 0.45389 0.50810 RFO step: Lambda=-1.84221453D-06 EMin= 2.07023627D-02 Quartic linear search produced a step of 0.06195. Iteration 1 RMS(Cart)= 0.00178102 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04957 -0.00027 -0.00033 -0.00038 -0.00071 2.04886 R2 2.65610 -0.00026 -0.00052 -0.00010 -0.00062 2.65548 R3 2.65613 -0.00026 -0.00051 -0.00013 -0.00064 2.65549 R4 2.04235 0.00016 -0.00042 0.00091 0.00048 2.04283 R5 2.04398 -0.00025 -0.00024 -0.00043 -0.00067 2.04331 R6 2.04401 -0.00026 -0.00022 -0.00048 -0.00070 2.04331 R7 2.04232 0.00017 -0.00044 0.00096 0.00052 2.04284 A1 2.06022 -0.00012 -0.00002 -0.00071 -0.00073 2.05949 A2 2.06009 -0.00010 0.00004 -0.00063 -0.00059 2.05950 A3 2.16288 0.00023 -0.00002 0.00134 0.00133 2.16420 A4 2.12003 -0.00013 -0.00036 -0.00045 -0.00080 2.11923 A5 2.11390 0.00022 0.00061 0.00101 0.00162 2.11552 A6 2.04925 -0.00010 -0.00025 -0.00057 -0.00081 2.04844 A7 2.11389 0.00023 0.00060 0.00102 0.00162 2.11551 A8 2.12007 -0.00013 -0.00035 -0.00049 -0.00083 2.11924 A9 2.04922 -0.00009 -0.00026 -0.00053 -0.00078 2.04843 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 0.000268 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.004896 0.001800 NO RMS Displacement 0.001781 0.001200 NO Predicted change in Energy=-1.299508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493122 1.168065 0.000000 2 1 0 -1.577332 1.169130 0.000000 3 6 0 0.167804 2.408151 0.000000 4 1 0 -0.381196 3.339389 0.000000 5 1 0 1.247441 2.467646 0.000000 6 6 0 0.165383 -0.073318 0.000000 7 1 0 1.244899 -0.134914 0.000000 8 1 0 -0.385429 -1.003491 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084211 0.000000 3 C 1.405218 2.140251 0.000000 4 H 2.174207 2.478057 1.081020 0.000000 5 H 2.172204 3.108937 1.081276 1.847267 0.000000 6 C 1.405225 2.140265 2.481470 3.456200 2.761766 7 H 2.172204 3.108942 2.761760 3.836009 2.602562 8 H 2.174224 2.478087 3.456207 4.342881 3.836021 6 7 8 6 C 0.000000 7 H 1.081272 0.000000 8 H 1.081025 1.847267 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.457851 0.000000 2 1 0 0.000002 1.542062 0.000000 3 6 0 1.240735 -0.201857 0.000000 4 1 0 2.171433 0.348057 0.000000 5 1 0 1.301289 -1.281436 0.000000 6 6 0 -1.240736 -0.201871 0.000000 7 1 0 -1.301272 -1.281447 0.000000 8 1 0 -2.171448 0.348028 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.5269045 10.1352613 8.5216888 Standard basis: STO-3G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 3 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. 20 basis functions, 60 primitive gaussians, 20 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.3553467957 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 20 RedAO= T EigKep= 2.88D-01 NBF= 17 3 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\allyl_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.1012 S= 0.6624 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=858635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.054291206 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 1.1008 S= 0.6622 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1008, after 0.7727 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058098 -0.000003912 0.000000000 2 1 -0.000075876 -0.000000982 0.000000000 3 6 -0.000087271 0.000089712 0.000000000 4 1 0.000022572 -0.000066701 0.000000000 5 1 0.000074893 0.000008855 0.000000000 6 6 -0.000095194 -0.000089198 0.000000000 7 1 0.000078441 -0.000009272 0.000000000 8 1 0.000024338 0.000071498 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095194 RMS 0.000051809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078842 RMS 0.000037392 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= -1.24D-06 DEPred=-1.30D-06 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-03 DXNew= 6.3427D-01 1.0914D-02 Trust test= 9.52D-01 RLast= 3.64D-03 DXMaxT set to 3.77D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12971 0.15999 0.16000 0.16001 0.16054 Eigenvalues --- 0.21108 0.37230 0.37230 0.37230 0.39832 Eigenvalues --- 0.43988 0.45387 0.51686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.41591132D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95812 0.04188 Iteration 1 RMS(Cart)= 0.00026371 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.69D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04886 0.00008 0.00003 0.00014 0.00017 2.04903 R2 2.65548 0.00003 0.00003 0.00002 0.00004 2.65552 R3 2.65549 0.00003 0.00003 0.00001 0.00003 2.65552 R4 2.04283 -0.00007 -0.00002 -0.00014 -0.00016 2.04267 R5 2.04331 0.00008 0.00003 0.00014 0.00017 2.04349 R6 2.04331 0.00008 0.00003 0.00015 0.00018 2.04349 R7 2.04284 -0.00007 -0.00002 -0.00015 -0.00017 2.04267 A1 2.05949 -0.00002 0.00003 -0.00013 -0.00010 2.05938 A2 2.05950 -0.00002 0.00002 -0.00013 -0.00011 2.05939 A3 2.16420 0.00004 -0.00006 0.00027 0.00021 2.16441 A4 2.11923 -0.00002 0.00003 -0.00020 -0.00017 2.11906 A5 2.11552 0.00002 -0.00007 0.00023 0.00016 2.11568 A6 2.04844 0.00001 0.00003 -0.00003 0.00001 2.04845 A7 2.11551 0.00002 -0.00007 0.00023 0.00016 2.11568 A8 2.11924 -0.00002 0.00003 -0.00021 -0.00018 2.11906 A9 2.04843 0.00001 0.00003 -0.00002 0.00001 2.04845 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 0.000079 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-4.599493D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4052 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4052 -DE/DX = 0.0 ! ! R4 R(3,4) 1.081 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.0813 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0813 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.081 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 117.9998 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.0005 -DE/DX = 0.0 ! ! A3 A(3,1,6) 123.9997 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.4229 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.2103 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.3668 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.2099 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.4235 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.3667 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493122 1.168065 0.000000 2 1 0 -1.577332 1.169130 0.000000 3 6 0 0.167804 2.408151 0.000000 4 1 0 -0.381196 3.339389 0.000000 5 1 0 1.247441 2.467646 0.000000 6 6 0 0.165383 -0.073318 0.000000 7 1 0 1.244899 -0.134914 0.000000 8 1 0 -0.385429 -1.003491 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084211 0.000000 3 C 1.405218 2.140251 0.000000 4 H 2.174207 2.478057 1.081020 0.000000 5 H 2.172204 3.108937 1.081276 1.847267 0.000000 6 C 1.405225 2.140265 2.481470 3.456200 2.761766 7 H 2.172204 3.108942 2.761760 3.836009 2.602562 8 H 2.174224 2.478087 3.456207 4.342881 3.836021 6 7 8 6 C 0.000000 7 H 1.081272 0.000000 8 H 1.081025 1.847267 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.457851 0.000000 2 1 0 0.000002 1.542062 0.000000 3 6 0 1.240735 -0.201857 0.000000 4 1 0 2.171433 0.348057 0.000000 5 1 0 1.301289 -1.281436 0.000000 6 6 0 -1.240736 -0.201871 0.000000 7 1 0 -1.301272 -1.281447 0.000000 8 1 0 -2.171448 0.348028 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.5269045 10.1352613 8.5216888 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -11.02000 -11.01994 -11.01351 -1.01054 -0.89583 Alpha occ. eigenvalues -- -0.71045 -0.60439 -0.55042 -0.48723 -0.46254 Alpha occ. eigenvalues -- -0.41890 -0.30901 Alpha virt. eigenvalues -- 0.38162 0.61473 0.66394 0.67448 0.74802 Alpha virt. eigenvalues -- 0.78037 0.97623 0.98024 Beta occ. eigenvalues -- -11.03510 -10.99392 -10.99390 -0.99634 -0.80807 Beta occ. eigenvalues -- -0.70376 -0.59576 -0.53935 -0.47586 -0.45923 Beta occ. eigenvalues -- -0.36852 Beta virt. eigenvalues -- 0.28415 0.43262 0.62023 0.70052 0.71578 Beta virt. eigenvalues -- 0.77194 0.77471 0.98512 0.98688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.810218 0.390584 0.477461 -0.023011 -0.023334 0.477457 2 H 0.390584 0.607049 -0.026480 -0.003650 0.001692 -0.026479 3 C 0.477461 -0.026480 4.914585 0.390457 0.388876 -0.028266 4 H -0.023011 -0.003650 0.390457 0.599710 -0.023622 0.001240 5 H -0.023334 0.001692 0.388876 -0.023622 0.601254 -0.003177 6 C 0.477457 -0.026479 -0.028266 0.001240 -0.003177 4.914588 7 H -0.023334 0.001692 -0.003177 0.000015 0.000598 0.388876 8 H -0.023010 -0.003649 0.001240 -0.000031 0.000015 0.390456 7 8 1 C -0.023334 -0.023010 2 H 0.001692 -0.003649 3 C -0.003177 0.001240 4 H 0.000015 -0.000031 5 H 0.000598 0.000015 6 C 0.388876 0.390456 7 H 0.601253 -0.023622 8 H -0.023622 0.599711 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.879241 0.006502 -0.000435 0.000198 0.000254 -0.000435 2 H 0.006502 0.056077 -0.001211 0.000128 0.000009 -0.001211 3 C -0.000435 -0.001211 1.082299 -0.005897 -0.006195 -0.006375 4 H 0.000198 0.000128 -0.005897 -0.073190 0.000128 0.000029 5 H 0.000254 0.000009 -0.006195 0.000128 -0.071933 0.000067 6 C -0.000435 -0.001211 -0.006375 0.000029 0.000067 1.082311 7 H 0.000254 0.000009 0.000067 -0.000002 0.000129 -0.006195 8 H 0.000198 0.000128 0.000029 -0.000002 -0.000002 -0.005897 7 8 1 C 0.000254 0.000198 2 H 0.000009 0.000128 3 C 0.000067 0.000029 4 H -0.000002 -0.000002 5 H 0.000129 -0.000002 6 C -0.006195 -0.005897 7 H -0.071933 0.000128 8 H 0.000128 -0.073191 Mulliken charges and spin densities: 1 2 1 C -0.063031 -0.872706 2 H 0.059240 0.060432 3 C -0.114695 1.062282 4 H 0.058891 -0.078607 5 H 0.057699 -0.077543 6 C -0.114694 1.062295 7 H 0.057700 -0.077544 8 H 0.058891 -0.078609 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.003791 -0.812274 3 C 0.001895 0.906132 6 C 0.001896 0.906142 Electronic spatial extent (au): = 178.9842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0131 Z= 0.0000 Tot= 0.0131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3901 YY= -17.1151 ZZ= -19.1920 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5089 YY= 0.7840 ZZ= -1.2929 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.4763 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.9489 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0118 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.2824 YYYY= -45.2997 ZZZZ= -15.3861 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.2099 XXZZ= -31.1303 YYZZ= -11.3619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 6.435534679569D+01 E-N=-3.967220005269D+02 KE= 1.143752744024D+02 Symmetry A' KE= 1.103213518642D+02 Symmetry A" KE= 4.053922538198D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.20125 -226.24451 -80.72966 -75.46704 2 H(1) 0.02148 96.03307 34.26699 32.03318 3 C(13) 0.21542 242.17114 86.41268 80.77960 4 H(1) -0.02811 -125.66998 -44.84217 -41.91899 5 H(1) -0.02766 -123.63160 -44.11483 -41.23906 6 C(13) 0.21542 242.17473 86.41396 80.78079 7 H(1) -0.02766 -123.63203 -44.11498 -41.23920 8 H(1) -0.02812 -125.67236 -44.84302 -41.91979 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.391638 0.328609 -0.720247 2 Atom 0.058621 -0.065626 0.007005 3 Atom -0.482788 -0.477625 0.960413 4 Atom 0.050404 -0.024066 -0.026338 5 Atom -0.070446 0.098886 -0.028440 6 Atom -0.482792 -0.477631 0.960423 7 Atom -0.070448 0.098888 -0.028440 8 Atom 0.050408 -0.024069 -0.026339 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.020560 0.000000 0.000000 4 Atom 0.085163 0.000000 0.000000 5 Atom -0.004504 0.000000 0.000000 6 Atom -0.020559 0.000000 0.000000 7 Atom 0.004501 0.000000 0.000000 8 Atom -0.085162 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.7202 -96.650 -34.487 -32.239 0.0000 0.0000 1.0000 1 C(13) Bbb 0.3286 44.096 15.735 14.709 0.0000 1.0000 0.0000 Bcc 0.3916 52.554 18.753 17.530 1.0000 0.0000 0.0000 Baa -0.0656 -35.015 -12.494 -11.680 0.0000 1.0000 0.0000 2 H(1) Bbb 0.0070 3.737 1.334 1.247 0.0000 0.0000 1.0000 Bcc 0.0586 31.277 11.161 10.433 1.0000 0.0000 0.0000 Baa -0.5009 -67.220 -23.986 -22.422 0.7499 -0.6616 0.0000 3 C(13) Bbb -0.4595 -61.659 -22.001 -20.567 0.6616 0.7499 0.0000 Bcc 0.9604 128.878 45.987 42.989 0.0000 0.0000 1.0000 Baa -0.0798 -42.566 -15.189 -14.198 -0.5474 0.8368 0.0000 4 H(1) Bbb -0.0263 -14.053 -5.014 -4.687 0.0000 0.0000 1.0000 Bcc 0.1061 56.618 20.203 18.886 0.8368 0.5474 0.0000 Baa -0.0706 -37.651 -13.435 -12.559 0.9996 0.0266 0.0000 5 H(1) Bbb -0.0284 -15.174 -5.415 -5.062 0.0000 0.0000 1.0000 Bcc 0.0990 52.825 18.849 17.620 -0.0266 0.9996 0.0000 Baa -0.5009 -67.220 -23.986 -22.422 0.7499 0.6616 0.0000 6 C(13) Bbb -0.4595 -61.659 -22.002 -20.567 -0.6616 0.7499 0.0000 Bcc 0.9604 128.880 45.987 42.990 0.0000 0.0000 1.0000 Baa -0.0706 -37.651 -13.435 -12.559 0.9996 -0.0266 0.0000 7 H(1) Bbb -0.0284 -15.174 -5.415 -5.062 0.0000 0.0000 1.0000 Bcc 0.0990 52.826 18.850 17.621 0.0266 0.9996 0.0000 Baa -0.0798 -42.566 -15.189 -14.198 0.5474 0.8369 0.0000 8 H(1) Bbb -0.0263 -14.053 -5.014 -4.688 0.0000 0.0000 1.0000 Bcc 0.1061 56.619 20.203 18.886 0.8369 -0.5474 0.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|UHF|STO-3G|C3H5(2)|AM2912|20-Jan-2 015|0||# opt freq hf/sto-3g geom=connectivity integral=grid=ultrafine| |allyl_fopt||0,2|C,-0.4931216557,1.168064544,0.|H,-1.5773324993,1.1691 301658,0.|C,0.1678035204,2.4081514699,0.|H,-0.3811961726,3.3393888436, 0.|H,1.2474411243,2.4676462091,0.|C,0.1653826546,-0.0733178325,0.|H,1. 2448986987,-0.1349140885,0.|H,-0.3854293805,-1.0034905913,0.||Version= EM64W-G09RevD.01|State=2-A"|HF=-115.0542912|S2=1.100813|S2-1=0.|S2A=0. 772709|RMSD=3.738e-009|RMSF=5.181e-005|Dipole=-0.0051498,0.0000043,0.| Quadrupole=0.5828717,0.3783869,-0.9612585,-0.0002051,0.,0.|PG=CS [SG(C 3H5)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 13:33:26 2015. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UHF/STO-3G Freq --------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/6=3,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\allyl_fopt.chk" ---------- allyl_fopt ---------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.4931216557,1.168064544,0. H,0,-1.5773324993,1.1691301658,0. C,0,0.1678035204,2.4081514699,0. H,0,-0.3811961726,3.3393888436,0. H,0,1.2474411243,2.4676462091,0. C,0,0.1653826546,-0.0733178325,0. H,0,1.2448986987,-0.1349140885,0. H,0,-0.3854293805,-1.0034905913,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4052 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4052 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.081 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0813 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0813 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.081 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9998 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.0005 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 123.9997 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4229 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.2103 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.3668 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.2099 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.4235 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.3667 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493122 1.168065 0.000000 2 1 0 -1.577332 1.169130 0.000000 3 6 0 0.167804 2.408151 0.000000 4 1 0 -0.381196 3.339389 0.000000 5 1 0 1.247441 2.467646 0.000000 6 6 0 0.165383 -0.073318 0.000000 7 1 0 1.244899 -0.134914 0.000000 8 1 0 -0.385429 -1.003491 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084211 0.000000 3 C 1.405218 2.140251 0.000000 4 H 2.174207 2.478057 1.081020 0.000000 5 H 2.172204 3.108937 1.081276 1.847267 0.000000 6 C 1.405225 2.140265 2.481470 3.456200 2.761766 7 H 2.172204 3.108942 2.761760 3.836009 2.602562 8 H 2.174224 2.478087 3.456207 4.342881 3.836021 6 7 8 6 C 0.000000 7 H 1.081272 0.000000 8 H 1.081025 1.847267 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.457851 0.000000 2 1 0 0.000002 1.542062 0.000000 3 6 0 1.240735 -0.201857 0.000000 4 1 0 2.171433 0.348057 0.000000 5 1 0 1.301289 -1.281436 0.000000 6 6 0 -1.240736 -0.201871 0.000000 7 1 0 -1.301272 -1.281447 0.000000 8 1 0 -2.171448 0.348028 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.5269045 10.1352613 8.5216888 Standard basis: STO-3G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 3 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. 20 basis functions, 60 primitive gaussians, 20 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.3553467957 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 20 RedAO= T EigKep= 2.88D-01 NBF= 17 3 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\allyl_fopt.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.1008 S= 0.6622 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=858635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.054291206 A.U. after 1 cycles NFock= 1 Conv=0.44D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 1.1008 S= 0.6622 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1008, after 0.7727 Range of M.O.s used for correlation: 1 20 NBasis= 20 NAE= 12 NBE= 11 NFC= 0 NFV= 0 NROrb= 20 NOA= 12 NOB= 11 NVA= 8 NVB= 9 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=842594. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.50D-15 3.33D-08 XBig12= 9.49D+00 1.69D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.50D-15 3.33D-08 XBig12= 2.10D-01 1.58D-01. 3 vectors produced by pass 2 Test12= 6.50D-15 3.33D-08 XBig12= 1.39D-02 6.75D-02. 3 vectors produced by pass 3 Test12= 6.50D-15 3.33D-08 XBig12= 1.54D-04 4.12D-03. 3 vectors produced by pass 4 Test12= 6.50D-15 3.33D-08 XBig12= 2.20D-06 9.82D-04. 3 vectors produced by pass 5 Test12= 6.50D-15 3.33D-08 XBig12= 5.41D-08 7.47D-05. 3 vectors produced by pass 6 Test12= 6.50D-15 3.33D-08 XBig12= 1.19D-09 1.25D-05. 3 vectors produced by pass 7 Test12= 6.50D-15 3.33D-08 XBig12= 2.39D-11 1.72D-06. 2 vectors produced by pass 8 Test12= 6.50D-15 3.33D-08 XBig12= 6.92D-13 2.90D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 26 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 1 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 210 ScalPx= 1.54D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=842781. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 27. Will reuse 3 saved solutions. 21 vectors produced by pass 0 Test12= 7.22D-16 3.70D-09 XBig12= 1.04D-01 2.32D-01. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.22D-16 3.70D-09 XBig12= 1.34D-03 1.31D-02. 21 vectors produced by pass 2 Test12= 7.22D-16 3.70D-09 XBig12= 2.42D-05 1.89D-03. 21 vectors produced by pass 3 Test12= 7.22D-16 3.70D-09 XBig12= 1.73D-07 1.36D-04. 21 vectors produced by pass 4 Test12= 7.22D-16 3.70D-09 XBig12= 8.48D-10 1.31D-05. 21 vectors produced by pass 5 Test12= 7.22D-16 3.70D-09 XBig12= 4.33D-12 1.04D-06. 6 vectors produced by pass 6 Test12= 7.22D-16 3.70D-09 XBig12= 1.54D-14 8.14D-08. 1 vectors produced by pass 7 Test12= 7.22D-16 3.70D-09 XBig12= 7.44D-17 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 133 with 21 vectors. Isotropic polarizability for W= 0.000000 14.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -11.02000 -11.01994 -11.01351 -1.01054 -0.89583 Alpha occ. eigenvalues -- -0.71045 -0.60439 -0.55042 -0.48723 -0.46254 Alpha occ. eigenvalues -- -0.41890 -0.30901 Alpha virt. eigenvalues -- 0.38162 0.61473 0.66394 0.67448 0.74802 Alpha virt. eigenvalues -- 0.78037 0.97623 0.98024 Beta occ. eigenvalues -- -11.03510 -10.99392 -10.99390 -0.99634 -0.80807 Beta occ. eigenvalues -- -0.70376 -0.59576 -0.53935 -0.47586 -0.45923 Beta occ. eigenvalues -- -0.36852 Beta virt. eigenvalues -- 0.28415 0.43262 0.62023 0.70052 0.71578 Beta virt. eigenvalues -- 0.77194 0.77471 0.98512 0.98688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.810218 0.390584 0.477461 -0.023011 -0.023334 0.477457 2 H 0.390584 0.607049 -0.026480 -0.003650 0.001692 -0.026479 3 C 0.477461 -0.026480 4.914585 0.390457 0.388876 -0.028266 4 H -0.023011 -0.003650 0.390457 0.599710 -0.023622 0.001240 5 H -0.023334 0.001692 0.388876 -0.023622 0.601254 -0.003177 6 C 0.477457 -0.026479 -0.028266 0.001240 -0.003177 4.914588 7 H -0.023334 0.001692 -0.003177 0.000015 0.000598 0.388876 8 H -0.023010 -0.003649 0.001240 -0.000031 0.000015 0.390456 7 8 1 C -0.023334 -0.023010 2 H 0.001692 -0.003649 3 C -0.003177 0.001240 4 H 0.000015 -0.000031 5 H 0.000598 0.000015 6 C 0.388876 0.390456 7 H 0.601253 -0.023622 8 H -0.023622 0.599711 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.879241 0.006502 -0.000435 0.000198 0.000254 -0.000435 2 H 0.006502 0.056077 -0.001211 0.000128 0.000009 -0.001211 3 C -0.000435 -0.001211 1.082299 -0.005897 -0.006195 -0.006375 4 H 0.000198 0.000128 -0.005897 -0.073190 0.000128 0.000029 5 H 0.000254 0.000009 -0.006195 0.000128 -0.071933 0.000067 6 C -0.000435 -0.001211 -0.006375 0.000029 0.000067 1.082311 7 H 0.000254 0.000009 0.000067 -0.000002 0.000129 -0.006195 8 H 0.000198 0.000128 0.000029 -0.000002 -0.000002 -0.005897 7 8 1 C 0.000254 0.000198 2 H 0.000009 0.000128 3 C 0.000067 0.000029 4 H -0.000002 -0.000002 5 H 0.000129 -0.000002 6 C -0.006195 -0.005897 7 H -0.071933 0.000128 8 H 0.000128 -0.073191 Mulliken charges and spin densities: 1 2 1 C -0.063031 -0.872706 2 H 0.059240 0.060432 3 C -0.114695 1.062282 4 H 0.058891 -0.078607 5 H 0.057699 -0.077543 6 C -0.114694 1.062295 7 H 0.057700 -0.077544 8 H 0.058891 -0.078609 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.003791 -0.812274 3 C 0.001895 0.906132 6 C 0.001896 0.906142 APT charges: 1 1 C -0.040773 2 H 0.017136 3 C -0.036017 4 H 0.028543 5 H 0.019292 6 C -0.036014 7 H 0.019291 8 H 0.028542 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023637 3 C 0.011818 6 C 0.011819 Electronic spatial extent (au): = 178.9842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0131 Z= 0.0000 Tot= 0.0131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3901 YY= -17.1151 ZZ= -19.1920 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5089 YY= 0.7840 ZZ= -1.2929 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.4763 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.9489 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0118 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.2824 YYYY= -45.2997 ZZZZ= -15.3861 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.2099 XXZZ= -31.1303 YYZZ= -11.3619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 6.435534679569D+01 E-N=-3.967220005263D+02 KE= 1.143752744000D+02 Symmetry A' KE= 1.103213518628D+02 Symmetry A" KE= 4.053922537154D+00 Exact polarizability: 22.680 0.000 16.458 0.000 0.000 3.820 Approx polarizability: 17.244 0.000 13.875 0.000 0.000 2.893 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.20125 -226.24451 -80.72967 -75.46705 2 H(1) 0.02148 96.03307 34.26699 32.03318 3 C(13) 0.21542 242.17114 86.41268 80.77960 4 H(1) -0.02811 -125.66997 -44.84217 -41.91899 5 H(1) -0.02766 -123.63160 -44.11483 -41.23906 6 C(13) 0.21542 242.17473 86.41396 80.78079 7 H(1) -0.02766 -123.63202 -44.11498 -41.23920 8 H(1) -0.02812 -125.67236 -44.84302 -41.91979 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.391638 0.328609 -0.720247 2 Atom 0.058621 -0.065626 0.007005 3 Atom -0.482788 -0.477625 0.960413 4 Atom 0.050404 -0.024066 -0.026338 5 Atom -0.070446 0.098886 -0.028440 6 Atom -0.482792 -0.477631 0.960423 7 Atom -0.070448 0.098888 -0.028440 8 Atom 0.050408 -0.024069 -0.026339 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.020560 0.000000 0.000000 4 Atom 0.085163 0.000000 0.000000 5 Atom -0.004504 0.000000 0.000000 6 Atom -0.020559 0.000000 0.000000 7 Atom 0.004501 0.000000 0.000000 8 Atom -0.085162 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.7202 -96.650 -34.487 -32.239 0.0000 0.0000 1.0000 1 C(13) Bbb 0.3286 44.096 15.735 14.709 0.0000 1.0000 0.0000 Bcc 0.3916 52.554 18.753 17.530 1.0000 0.0000 0.0000 Baa -0.0656 -35.015 -12.494 -11.680 0.0000 1.0000 0.0000 2 H(1) Bbb 0.0070 3.737 1.334 1.247 0.0000 0.0000 1.0000 Bcc 0.0586 31.277 11.161 10.433 1.0000 0.0000 0.0000 Baa -0.5009 -67.220 -23.986 -22.422 0.7499 -0.6616 0.0000 3 C(13) Bbb -0.4595 -61.659 -22.001 -20.567 0.6616 0.7499 0.0000 Bcc 0.9604 128.878 45.987 42.989 0.0000 0.0000 1.0000 Baa -0.0798 -42.566 -15.189 -14.198 -0.5474 0.8368 0.0000 4 H(1) Bbb -0.0263 -14.053 -5.014 -4.687 0.0000 0.0000 1.0000 Bcc 0.1061 56.618 20.203 18.886 0.8368 0.5474 0.0000 Baa -0.0706 -37.651 -13.435 -12.559 0.9996 0.0266 0.0000 5 H(1) Bbb -0.0284 -15.174 -5.415 -5.062 0.0000 0.0000 1.0000 Bcc 0.0990 52.825 18.849 17.620 -0.0266 0.9996 0.0000 Baa -0.5009 -67.220 -23.986 -22.422 0.7499 0.6616 0.0000 6 C(13) Bbb -0.4595 -61.659 -22.002 -20.567 -0.6616 0.7499 0.0000 Bcc 0.9604 128.880 45.987 42.990 0.0000 0.0000 1.0000 Baa -0.0706 -37.651 -13.435 -12.559 0.9996 -0.0266 0.0000 7 H(1) Bbb -0.0284 -15.174 -5.415 -5.062 0.0000 0.0000 1.0000 Bcc 0.0990 52.826 18.850 17.621 0.0266 0.9996 0.0000 Baa -0.0798 -42.566 -15.189 -14.198 0.5474 0.8369 0.0000 8 H(1) Bbb -0.0263 -14.053 -5.014 -4.688 0.0000 0.0000 1.0000 Bcc 0.1061 56.619 20.203 18.886 0.8369 -0.5474 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -18.6206 -6.5032 0.0003 0.0007 0.0009 3.8968 Low frequencies --- 458.5656 537.3505 594.2840 Diagonal vibrational polarizability: 0.0446441 0.0043621 1.4343352 Diagonal vibrational hyperpolarizability: -0.0000433 -0.3709544 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A" Frequencies -- 458.5656 537.3504 594.2839 Red. masses -- 1.9550 1.4036 1.0232 Frc consts -- 0.2422 0.2388 0.2129 IR Inten -- 0.0088 2.3782 0.0000 Raman Activ -- 0.5686 2.4521 1.5364 Depolar (P) -- 0.4045 0.7500 0.7500 Depolar (U) -- 0.5760 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 0.00 0.18 0.00 0.00 0.00 2 1 0.00 0.19 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 3 6 -0.15 -0.06 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 4 1 0.04 -0.39 0.00 0.00 0.00 -0.65 0.00 0.00 0.49 5 1 -0.53 -0.08 0.00 0.00 0.00 0.23 0.00 0.00 -0.51 6 6 0.15 -0.06 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 7 1 0.53 -0.08 0.00 0.00 0.00 0.23 0.00 0.00 0.51 8 1 -0.04 -0.39 0.00 0.00 0.00 -0.65 0.00 0.00 -0.49 4 5 6 A" A" A" Frequencies -- 725.0831 725.1962 1040.9152 Red. masses -- 1.4468 1.2962 1.1257 Frc consts -- 0.4481 0.4017 0.7186 IR Inten -- 21.3593 0.0704 4.6610 Raman Activ -- 0.2159 0.3504 0.0921 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.10 2 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.89 3 6 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.00 4 1 0.00 0.00 0.42 0.00 0.00 -0.49 0.00 0.00 -0.15 5 1 0.00 0.00 0.50 0.00 0.00 -0.54 0.00 0.00 0.27 6 6 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 0.00 7 1 0.00 0.00 0.56 0.00 0.00 0.49 0.00 0.00 0.27 8 1 0.00 0.00 0.47 0.00 0.00 0.44 0.00 0.00 -0.15 7 8 9 A' A' A' Frequencies -- 1055.1459 1105.1209 1305.6022 Red. masses -- 1.1603 2.1880 2.3015 Frc consts -- 0.7611 1.5744 2.3115 IR Inten -- 0.0001 0.0229 0.6034 Raman Activ -- 0.0007 0.9038 0.0846 Depolar (P) -- 0.7500 0.4913 0.7500 Depolar (U) -- 0.8571 0.6589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.09 0.00 0.25 0.00 0.00 2 1 -0.33 0.00 0.00 0.00 0.11 0.00 0.83 0.00 0.00 3 6 0.02 0.08 0.00 0.22 -0.01 0.00 -0.13 0.10 0.00 4 1 0.27 -0.35 0.00 0.49 -0.43 0.00 -0.15 0.10 0.00 5 1 -0.49 0.05 0.00 -0.13 -0.04 0.00 -0.23 0.11 0.00 6 6 0.02 -0.08 0.00 -0.22 -0.01 0.00 -0.13 -0.10 0.00 7 1 -0.49 -0.05 0.00 0.13 -0.04 0.00 -0.23 -0.11 0.00 8 1 0.27 0.35 0.00 -0.49 -0.43 0.00 -0.15 -0.10 0.00 10 11 12 A' A' A' Frequencies -- 1392.9411 1624.8123 1734.2017 Red. masses -- 2.1094 1.4256 1.2414 Frc consts -- 2.4114 2.2174 2.1996 IR Inten -- 0.1706 0.1548 2.7659 Raman Activ -- 3.4201 5.6154 34.9309 Depolar (P) -- 0.7257 0.7500 0.7500 Depolar (U) -- 0.8410 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.00 0.18 0.00 0.00 -0.07 0.00 0.00 2 1 0.00 0.27 0.00 -0.83 0.00 0.00 0.24 0.00 0.00 3 6 0.02 -0.14 0.00 -0.03 -0.04 0.00 0.08 -0.03 0.00 4 1 -0.16 0.17 0.00 -0.23 0.27 0.00 -0.17 0.41 0.00 5 1 0.59 -0.12 0.00 -0.08 -0.04 0.00 -0.51 -0.06 0.00 6 6 -0.02 -0.14 0.00 -0.03 0.04 0.00 0.08 0.03 0.00 7 1 -0.59 -0.12 0.00 -0.08 0.04 0.00 -0.51 0.06 0.00 8 1 0.16 0.17 0.00 -0.23 -0.27 0.00 -0.17 -0.41 0.00 13 14 15 A' A' A' Frequencies -- 1757.4080 3641.1423 3644.2577 Red. masses -- 1.2172 1.0551 1.0570 Frc consts -- 2.2148 8.2415 8.2704 IR Inten -- 0.0154 4.3199 0.0923 Raman Activ -- 16.1676 0.3816 73.5381 Depolar (P) -- 0.6213 0.7498 0.1179 Depolar (U) -- 0.7665 0.8570 0.2109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 2 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 3 6 -0.08 0.05 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 4 1 0.22 -0.46 0.00 -0.42 -0.25 0.00 0.42 0.25 0.00 5 1 0.47 0.08 0.00 -0.02 0.50 0.00 0.03 -0.50 0.00 6 6 0.08 0.05 0.00 0.04 0.02 0.00 0.04 0.02 0.00 7 1 -0.47 0.08 0.00 -0.02 -0.50 0.00 -0.03 -0.50 0.00 8 1 -0.22 -0.46 0.00 -0.42 0.26 0.00 -0.42 0.25 0.00 16 17 18 A' A' A' Frequencies -- 3705.6895 3811.6956 3813.0169 Red. masses -- 1.0942 1.1205 1.1211 Frc consts -- 8.8526 9.5915 9.6034 IR Inten -- 0.0188 0.0099 0.0035 Raman Activ -- 50.6952 22.6169 34.5193 Depolar (P) -- 0.2564 0.7500 0.7121 Depolar (U) -- 0.4082 0.8571 0.8319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.99 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 -0.01 0.01 0.00 -0.03 -0.06 0.00 0.04 0.06 0.00 4 1 0.02 0.01 0.00 0.43 0.25 0.00 -0.44 -0.26 0.00 5 1 0.00 -0.08 0.00 -0.03 0.49 0.00 0.03 -0.49 0.00 6 6 0.01 0.01 0.00 -0.03 0.06 0.00 -0.03 0.06 0.00 7 1 0.00 -0.08 0.00 -0.03 -0.49 0.00 -0.03 -0.49 0.00 8 1 -0.02 0.01 0.00 0.43 -0.26 0.00 0.43 -0.26 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 41.03913 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 33.71652 178.06558 211.78211 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.56888 0.48642 0.40898 Rotational constants (GHZ): 53.52690 10.13526 8.52169 Zero-point vibrational energy 195424.5 (Joules/Mol) 46.70758 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 659.77 773.13 855.04 1043.23 1043.39 (Kelvin) 1497.64 1518.12 1590.02 1878.47 2004.13 2337.74 2495.13 2528.52 5238.79 5243.27 5331.65 5484.17 5486.07 Zero-point correction= 0.074433 (Hartree/Particle) Thermal correction to Energy= 0.078200 Thermal correction to Enthalpy= 0.079144 Thermal correction to Gibbs Free Energy= 0.049286 Sum of electronic and zero-point Energies= -114.979858 Sum of electronic and thermal Energies= -114.976091 Sum of electronic and thermal Enthalpies= -114.975147 Sum of electronic and thermal Free Energies= -115.005005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.071 12.373 62.841 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 37.063 Rotational 0.889 2.981 21.769 Vibrational 47.294 6.412 2.632 Vibration 1 0.817 1.342 0.770 Vibration 2 0.892 1.167 0.571 Vibration 3 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.213743D-22 -22.670109 -52.199854 Total V=0 0.368761D+12 11.566745 26.633415 Vib (Bot) 0.810227D-34 -34.091394 -78.498335 Vib (Bot) 1 0.371353D+00 -0.430213 -0.990602 Vib (Bot) 2 0.295583D+00 -0.529321 -1.218806 Vib (Bot) 3 0.252736D+00 -0.597333 -1.375410 Vib (V=0) 0.139785D+01 0.145460 0.334935 Vib (V=0) 1 0.112282D+01 0.050310 0.115842 Vib (V=0) 2 0.108084D+01 0.033759 0.077734 Vib (V=0) 3 0.106025D+01 0.025407 0.058501 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.103336D+08 7.014252 16.150913 Rotational 0.127645D+05 4.106002 9.454420 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058098 -0.000003913 0.000000000 2 1 -0.000075876 -0.000000982 0.000000000 3 6 -0.000087271 0.000089711 0.000000000 4 1 0.000022572 -0.000066700 0.000000000 5 1 0.000074893 0.000008855 0.000000000 6 6 -0.000095195 -0.000089198 0.000000000 7 1 0.000078441 -0.000009272 0.000000000 8 1 0.000024338 0.000071498 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095195 RMS 0.000051809 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078841 RMS 0.000037392 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01826 0.01943 0.01963 0.02391 0.03128 Eigenvalues --- 0.13562 0.13838 0.13886 0.14271 0.17637 Eigenvalues --- 0.21870 0.38128 0.48289 0.48320 0.48330 Eigenvalues --- 0.49529 0.49637 0.54210 Angle between quadratic step and forces= 31.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025999 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.02D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04886 0.00008 0.00000 0.00016 0.00016 2.04902 R2 2.65548 0.00003 0.00000 0.00006 0.00006 2.65554 R3 2.65549 0.00003 0.00000 0.00004 0.00004 2.65554 R4 2.04283 -0.00007 0.00000 -0.00014 -0.00014 2.04269 R5 2.04331 0.00008 0.00000 0.00015 0.00015 2.04347 R6 2.04331 0.00008 0.00000 0.00016 0.00016 2.04347 R7 2.04284 -0.00007 0.00000 -0.00015 -0.00015 2.04269 A1 2.05949 -0.00002 0.00000 -0.00012 -0.00012 2.05937 A2 2.05950 -0.00002 0.00000 -0.00013 -0.00013 2.05937 A3 2.16420 0.00004 0.00000 0.00024 0.00024 2.16444 A4 2.11923 -0.00002 0.00000 -0.00017 -0.00017 2.11906 A5 2.11552 0.00002 0.00000 0.00011 0.00011 2.11563 A6 2.04844 0.00001 0.00000 0.00005 0.00005 2.04849 A7 2.11551 0.00002 0.00000 0.00012 0.00012 2.11563 A8 2.11924 -0.00002 0.00000 -0.00018 -0.00018 2.11906 A9 2.04843 0.00001 0.00000 0.00006 0.00006 2.04849 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 0.000079 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000690 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-4.301948D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4052 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4052 -DE/DX = 0.0 ! ! R4 R(3,4) 1.081 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.0813 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0813 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.081 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 117.9998 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.0005 -DE/DX = 0.0 ! ! A3 A(3,1,6) 123.9997 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.4229 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.2103 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.3668 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.2099 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.4235 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.3667 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|UHF|STO-3G|C3H5(2)|AM2912|20-Jan-2 015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UHF/STO-3G Freq ||allyl_fopt||0,2|C,-0.4931216557,1.168064544,0.|H,-1.5773324993,1.169 1301658,0.|C,0.1678035204,2.4081514699,0.|H,-0.3811961726,3.3393888436 ,0.|H,1.2474411243,2.4676462091,0.|C,0.1653826546,-0.0733178325,0.|H,1 .2448986987,-0.1349140885,0.|H,-0.3854293805,-1.0034905913,0.||Version =EM64W-G09RevD.01|State=2-A"|HF=-115.0542912|S2=1.100813|S2-1=0.|S2A=0 .772709|RMSD=4.422e-010|RMSF=5.181e-005|ZeroPoint=0.0744333|Thermal=0. 0782|Dipole=-0.0051498,0.0000042,0.|DipoleDeriv=-0.0247046,-0.0000452, 0.,-0.0000394,-0.0641962,0.,0.,0.,-0.033418,0.0032274,-0.0000128,0.,-0 .0000146,-0.0111259,0.,0.,0.,0.0593067,0.0144741,0.0271115,0.,-0.00463 55,0.037174,0.,0.,0.,-0.1596985,-0.0083762,-0.0380265,0.,0.0008207,0.0 209107,0.,0.,0.,0.0730935,0.004668,0.0366709,0.,0.0054495,-0.0204516,0 .,0.,0.,0.0736604,0.0144285,-0.0270608,0.,0.0046813,0.0372264,0.,0.,0. ,-0.1596973,0.0045856,-0.0367194,0.,-0.0054983,-0.020373,0.,0.,0.,0.07 366,-0.0083029,0.0380823,0.,-0.0007637,0.0208357,0.,0.,0.,0.0730933|Po lar=16.4582265,0.0061163,22.6803885,0.,0.,3.8196298|PolarDeriv=3.06317 95,0.0100075,5.5685341,0.,0.,-0.594018,0.0121155,7.7138192,-0.0204095, 0.,0.,0.0005795,0.,0.,0.,-1.0332639,0.0009363,0.,-6.3475739,0.0040079, -0.2109175,0.,0.,-0.098898,0.0022131,-2.0494638,0.0042185,0.,0.,0.0000 994,0.,0.,0.,-1.4153867,0.0014021,0.,-2.0766066,-2.5582461,-2.0079053, 0.,0.,0.3670003,-0.690936,-3.4527568,-6.2327185,0.,0.,0.4604863,0.,0., 0.,0.7215772,2.1192216,0.,-1.4822718,2.3946923,-0.9268864,0.,0.,-0.142 033,0.2661491,-1.3696153,6.0161593,0.,0.,0.0420379,0.,0.,0.,-0.7501059 ,1.0990862,0.,5.2031631,1.3504486,0.2547775,0.,0.,0.1219167,0.1668273, 1.9903991,1.4139528,0.,0.,-0.0660273,0.,0.,0.,1.2559922,-0.0203709,0., -2.0652525,2.5515705,-2.0056222,0.,0.,0.3661003,0.6814274,-3.4468145,6 .2500661,0.,0.,-0.4612017,0.,0.,0.,0.7174043,-2.1205483,0.,5.1975054,- 1.3561851,0.2572915,0.,0.,0.1220439,-0.1691978,1.9905884,-1.422191,0., 0.,0.0657892,0.,0.,0.,1.2560211,0.0179223,0.,-1.4921432,-2.3962955,-0. 9292717,0.,0.,-0.1421124,-0.2685987,-1.3761563,-6.0090777,0.,0.,-0.041 7633,0.,0.,0.,-0.7522383,-1.0976494,0.|HyperPolar=4.0755523,-0.0108266 ,-3.6028102,0.0106186,0.,0.,0.,-0.203843,0.0002023,0.|PG=CS [SG(C3H5)] |NImag=0||0.89521114,-0.00022107,0.66526553,0.,0.,0.10761318,-0.468575 69,0.00038134,0.,0.48237716,0.00038225,-0.08012805,0.,-0.00039644,0.07 842819,0.,0.,-0.04298961,0.,0.,0.02965997,-0.22309043,-0.07418924,0.,- 0.00895560,-0.03973412,0.,0.86636844,-0.13234696,-0.28140994,0.,0.0056 1592,0.00436615,0.,-0.04176771,0.82550896,0.,0.,-0.03443916,0.,0.,0.00 273480,0.,0.,0.06439724,0.01649565,-0.02263278,0.,0.00170098,0.0007882 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00000391,0.,0.00007588,0.00000098,0.,0.00008727,-0.00008971,0.,-0.0000 2257,0.00006670,0.,-0.00007489,-0.00000886,0.,0.00009519,0.00008920,0. ,-0.00007844,0.00000927,0.,-0.00002434,-0.00007150,0.|||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 13:33:28 2015.