Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8620. 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 25-Feb-2018 ****************************************** %chk=H:\2017-2018 labs\computational\excercise 1\Reactants\yz20215_E1_ethylene_M O.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66556 0.00001 0.00008 C -0.66555 0. -0.00005 H 1.21242 0.93735 -0.00029 H 1.21245 -0.93737 0.00001 H -1.21247 -0.93736 -0.00009 H -1.21244 0.93737 0.00022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3311 estimate D2E/DX2 ! ! R2 R(1,3) 1.0852 estimate D2E/DX2 ! ! R3 R(1,4) 1.0852 estimate D2E/DX2 ! ! R4 R(2,5) 1.0852 estimate D2E/DX2 ! ! R5 R(2,6) 1.0852 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2607 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2602 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.4791 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.2624 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.2598 estimate D2E/DX2 ! ! A6 A(5,2,6) 119.4778 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9749 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.045 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0076 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.9877 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665557 0.000006 0.000075 2 6 0 -0.665552 -0.000003 -0.000049 3 1 0 1.212424 0.937346 -0.000294 4 1 0 1.212450 -0.937370 0.000012 5 1 0 -1.212466 -0.937362 -0.000090 6 1 0 -1.212436 0.937370 0.000216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331109 0.000000 3 H 1.085205 2.098909 0.000000 4 H 1.085249 2.098940 1.874716 0.000000 5 H 2.098959 1.085245 3.065065 2.424916 0.000000 6 H 2.098930 1.085242 2.424860 3.065081 1.874732 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665557 -0.000006 -0.000075 2 6 0 -0.665552 0.000003 0.000049 3 1 0 1.212424 -0.937346 0.000294 4 1 0 1.212450 0.937370 -0.000012 5 1 0 -1.212466 0.937362 0.000090 6 1 0 -1.212436 -0.937370 -0.000216 --------------------------------------------------------------------- Rotational constants (GHZ): 142.6781097 30.5232151 25.1441190 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.257720219610 -0.000010956153 -0.000141729460 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.257711243411 0.000005759408 0.000092596581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 2.291149286326 -1.771326729599 0.000555579483 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.291198007992 1.771373087346 -0.000022676714 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.291229127258 1.771357437639 0.000170075352 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.291172024258 -1.771372614911 -0.000408180845 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5083176234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.268713290370E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98919 -0.74456 -0.59935 -0.51869 -0.44891 Alpha occ. eigenvalues -- -0.39148 Alpha virt. eigenvalues -- 0.04184 0.20447 0.20538 0.23297 0.23310 Alpha virt. eigenvalues -- 0.24110 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98919 -0.74456 -0.59935 -0.51869 -0.44891 1 1 C 1S 0.59830 -0.45109 0.00002 -0.00762 0.00000 2 1PX -0.18986 -0.32269 0.00000 -0.61678 -0.00003 3 1PY -0.00001 0.00002 0.55608 0.00002 -0.50446 4 1PZ 0.00004 -0.00005 -0.00004 -0.00004 0.00035 5 2 C 1S 0.59829 0.45111 0.00000 -0.00762 0.00000 6 1PX 0.18987 -0.32268 0.00002 0.61679 0.00002 7 1PY -0.00001 0.00001 0.55606 -0.00003 0.50447 8 1PZ -0.00003 -0.00003 0.00004 -0.00003 0.00035 9 3 H 1S 0.23022 -0.31016 -0.30886 -0.24447 0.35035 10 4 H 1S 0.23020 -0.31013 0.30887 -0.24444 -0.35038 11 5 H 1S 0.23020 0.31015 0.30884 -0.24448 0.35036 12 6 H 1S 0.23020 0.31014 -0.30886 -0.24444 -0.35038 6 7 8 9 10 O V V V V Eigenvalues -- -0.39148 0.04184 0.20447 0.20538 0.23297 1 1 C 1S -0.00011 0.00011 -0.03009 0.00015 0.36792 2 1PX -0.00004 0.00006 0.58346 -0.00159 0.29282 3 1PY 0.00029 -0.00010 0.00123 0.43676 0.00012 4 1PZ 0.70711 -0.70711 0.00004 -0.00011 0.00012 5 2 C 1S 0.00007 0.00006 0.03006 -0.00007 0.38559 6 1PX 0.00004 -0.00001 0.58348 -0.00167 -0.28512 7 1PY -0.00029 -0.00010 0.00119 0.43682 -0.00024 8 1PZ 0.70711 0.70711 -0.00002 0.00011 -0.00008 9 3 H 1S -0.00013 -0.00010 -0.28054 0.39389 -0.36592 10 4 H 1S 0.00016 -0.00001 -0.28274 -0.39246 -0.36607 11 5 H 1S -0.00017 0.00002 0.28060 -0.39403 -0.37467 12 6 H 1S 0.00012 -0.00007 0.28274 0.39241 -0.37502 11 12 V V Eigenvalues -- 0.23310 0.24110 1 1 C 1S 0.54974 -0.00035 2 1PX -0.23073 -0.00004 3 1PY 0.00017 0.49552 4 1PZ 0.00011 -0.00005 5 2 C 1S -0.53750 0.00007 6 1PX -0.24012 0.00017 7 1PY -0.00022 -0.49547 8 1PZ 0.00006 -0.00005 9 3 H 1S -0.27878 0.35699 10 4 H 1S -0.27901 -0.35648 11 5 H 1S 0.26702 0.35670 12 6 H 1S 0.26669 -0.35667 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12302 2 1PX 0.07333 1.04119 3 1PY 0.00000 0.00000 1.12740 4 1PZ -0.00005 0.00001 0.00001 1.00000 5 2 C 1S 0.30905 -0.50893 0.00001 0.00011 1.12303 6 1PX 0.50892 -0.62470 0.00001 0.00005 -0.07333 7 1PY 0.00000 0.00000 0.10946 -0.00010 0.00000 8 1PZ -0.00016 0.00002 0.00010 1.00000 0.00004 9 3 H 1S 0.55901 0.41429 -0.69699 0.00015 -0.00063 10 4 H 1S 0.55900 0.41430 0.69699 0.00003 -0.00063 11 5 H 1S -0.00063 0.01398 -0.01001 -0.00001 0.55900 12 6 H 1S -0.00063 0.01398 0.01000 -0.00004 0.55900 6 7 8 9 10 6 1PX 1.04119 7 1PY 0.00000 1.12740 8 1PZ 0.00002 -0.00001 1.00000 9 3 H 1S -0.01398 0.01000 0.00005 0.85419 10 4 H 1S -0.01398 -0.01000 0.00003 -0.01841 0.85419 11 5 H 1S -0.41430 0.69698 0.00001 0.08785 -0.02161 12 6 H 1S -0.41429 -0.69699 -0.00011 -0.02160 0.08786 11 12 11 5 H 1S 0.85419 12 6 H 1S -0.01841 0.85419 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12302 2 1PX 0.00000 1.04119 3 1PY 0.00000 0.00000 1.12740 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12303 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.04119 7 1PY 0.00000 1.12740 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85419 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85419 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85419 12 6 H 1S 0.00000 0.85419 Gross orbital populations: 1 1 1 C 1S 1.12302 2 1PX 1.04119 3 1PY 1.12740 4 1PZ 1.00000 5 2 C 1S 1.12303 6 1PX 1.04119 7 1PY 1.12740 8 1PZ 1.00000 9 3 H 1S 0.85419 10 4 H 1S 0.85419 11 5 H 1S 0.85419 12 6 H 1S 0.85419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291616 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.291616 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854194 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854190 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854190 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854192 Mulliken charges: 1 1 C -0.291616 2 C -0.291616 3 H 0.145806 4 H 0.145810 5 H 0.145810 6 H 0.145808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C 0.000001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 N-N= 2.750831762343D+01 E-N=-4.060270267477D+01 KE=-6.975845928816D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.989187 -0.959763 2 O -0.744558 -0.734655 3 O -0.599345 -0.559310 4 O -0.518691 -0.445250 5 O -0.448912 -0.442593 6 O -0.391479 -0.346352 7 V 0.041845 -0.211026 8 V 0.204473 -0.138089 9 V 0.205383 -0.199714 10 V 0.232965 -0.196311 11 V 0.233104 -0.183836 12 V 0.241104 -0.158357 Total kinetic energy from orbitals=-6.975845928816D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005575226 -0.000018895 -0.000049192 2 6 0.005563881 -0.000000217 0.000034669 3 1 0.005400856 -0.005736993 0.000023149 4 1 0.005389188 0.005754496 0.000005936 5 1 -0.005387268 0.005753312 0.000001328 6 1 -0.005391430 -0.005751703 -0.000015890 ------------------------------------------------------------------- Cartesian Forces: Max 0.005754496 RMS 0.004153696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010329622 RMS 0.004949504 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59244 R2 0.00000 0.35373 R3 0.00000 0.00000 0.35367 R4 0.00000 0.00000 0.00000 0.35368 R5 0.00000 0.00000 0.00000 0.00000 0.35368 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03000 D2 0.00000 0.00000 0.03000 D3 0.00000 0.00000 0.00000 0.03000 D4 0.00000 0.00000 0.00000 0.00000 0.03000 ITU= 0 Eigenvalues --- 0.03000 0.03000 0.03000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.35367 0.35368 0.35368 Eigenvalues --- 0.35373 0.59244 RFO step: Lambda=-2.07727279D-03 EMin= 3.00005152D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03576634 RMS(Int)= 0.00054374 Iteration 2 RMS(Cart)= 0.00054334 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51543 0.00521 0.00000 0.00877 0.00877 2.52420 R2 2.05074 -0.00223 0.00000 -0.00628 -0.00628 2.04446 R3 2.05082 -0.00225 0.00000 -0.00634 -0.00634 2.04449 R4 2.05082 -0.00225 0.00000 -0.00634 -0.00634 2.04448 R5 2.05081 -0.00225 0.00000 -0.00633 -0.00633 2.04448 A1 2.09895 0.00517 0.00000 0.03187 0.03187 2.13082 A2 2.09894 0.00516 0.00000 0.03186 0.03186 2.13080 A3 2.08530 -0.01033 0.00000 -0.06373 -0.06373 2.02157 A4 2.09897 0.00516 0.00000 0.03184 0.03184 2.13082 A5 2.09893 0.00517 0.00000 0.03188 0.03188 2.13081 A6 2.08528 -0.01033 0.00000 -0.06372 -0.06372 2.02156 D1 3.14116 0.00001 0.00000 0.00043 0.00043 3.14158 D2 -0.00079 0.00003 0.00000 0.00084 0.00084 0.00006 D3 0.00013 -0.00001 0.00000 -0.00042 -0.00042 -0.00028 D4 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 Item Value Threshold Converged? Maximum Force 0.010330 0.000450 NO RMS Force 0.004950 0.000300 NO Maximum Displacement 0.056974 0.001800 NO RMS Displacement 0.035726 0.001200 NO Predicted change in Energy=-1.051535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667874 0.000002 -0.000130 2 6 0 -0.667877 -0.000001 0.000024 3 1 0 1.242573 0.916621 -0.000125 4 1 0 1.242563 -0.916639 -0.000020 5 1 0 -1.242581 -0.916628 0.000008 6 1 0 -1.242576 0.916631 0.000113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335751 0.000000 3 H 1.081883 2.118966 0.000000 4 H 1.081895 2.118964 1.833260 0.000000 5 H 2.118973 1.081892 3.088170 2.485144 0.000000 6 H 2.118969 1.081894 2.485149 3.088171 1.833259 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667876 -0.000002 0.000089 2 6 0 -0.667874 0.000001 -0.000066 3 1 0 1.242575 -0.916622 0.000083 4 1 0 1.242566 0.916638 -0.000022 5 1 0 -1.242578 0.916628 -0.000049 6 1 0 -1.242574 -0.916632 -0.000154 --------------------------------------------------------------------- Rotational constants (GHZ): 149.2052433 29.8516933 24.8749323 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4784109695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 1\Reactants\yz20215_E1_ethylene_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.254695276452E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011653114 -0.000005909 0.000022569 2 6 0.011649991 0.000001761 -0.000009424 3 1 0.002145977 -0.002172466 -0.000004460 4 1 0.002143918 0.002177267 -0.000010213 5 1 -0.002143282 0.002175715 0.000003640 6 1 -0.002143490 -0.002176368 -0.000002113 ------------------------------------------------------------------- Cartesian Forces: Max 0.011653114 RMS 0.004142184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007363220 RMS 0.002651229 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.40D-03 DEPred=-1.05D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.0454D-01 3.3435D-01 Trust test= 1.33D+00 RLast= 1.11D-01 DXMaxT set to 3.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69651 R2 -0.00866 0.35306 R3 -0.00876 -0.00067 0.35300 R4 -0.00876 -0.00067 -0.00067 0.35301 R5 -0.00874 -0.00067 -0.00067 -0.00067 0.35301 A1 0.01636 0.00195 0.00197 0.00197 0.00197 A2 0.01633 0.00195 0.00197 0.00197 0.00197 A3 -0.03268 -0.00391 -0.00394 -0.00393 -0.00393 A4 0.01632 0.00195 0.00197 0.00197 0.00197 A5 0.01635 0.00195 0.00197 0.00197 0.00197 A6 -0.03268 -0.00391 -0.00394 -0.00393 -0.00393 D1 0.00013 -0.00001 -0.00001 -0.00001 -0.00001 D2 0.00023 -0.00001 -0.00001 -0.00001 -0.00001 D3 -0.00018 0.00001 0.00001 0.00001 0.00001 D4 -0.00008 0.00001 0.00001 0.00001 0.00001 A1 A2 A3 A4 A5 A1 0.15463 A2 -0.00537 0.15463 A3 0.01074 0.01075 0.13852 A4 -0.00537 -0.00537 0.01074 0.15463 A5 -0.00537 -0.00537 0.01074 -0.00537 0.15463 A6 0.01074 0.01074 -0.02148 0.01073 0.01074 D1 0.00001 0.00001 -0.00002 0.00001 0.00001 D2 0.00001 0.00001 -0.00002 0.00001 0.00001 D3 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 D4 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 A6 D1 D2 D3 D4 A6 0.13853 D1 -0.00002 0.03000 D2 -0.00002 0.00000 0.03000 D3 0.00004 0.00000 0.00000 0.03000 D4 0.00004 0.00000 0.00000 0.00000 0.03000 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03000 0.03000 0.03000 0.08940 0.16000 Eigenvalues --- 0.16000 0.16000 0.35116 0.35368 0.35368 Eigenvalues --- 0.35372 0.70253 RFO step: Lambda=-3.47346087D-04 EMin= 3.00004201D-02 Quartic linear search produced a step of 0.54175. Iteration 1 RMS(Cart)= 0.02280421 RMS(Int)= 0.00032268 Iteration 2 RMS(Cart)= 0.00032480 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52420 -0.00736 0.00475 -0.02245 -0.01769 2.50651 R2 2.04446 -0.00070 -0.00340 -0.00068 -0.00408 2.04038 R3 2.04449 -0.00071 -0.00343 -0.00068 -0.00411 2.04037 R4 2.04448 -0.00070 -0.00343 -0.00068 -0.00411 2.04037 R5 2.04448 -0.00071 -0.00343 -0.00068 -0.00411 2.04037 A1 2.13082 0.00202 0.01727 0.00735 0.02462 2.15544 A2 2.13080 0.00203 0.01726 0.00737 0.02463 2.15543 A3 2.02157 -0.00405 -0.03453 -0.01472 -0.04925 1.97232 A4 2.13082 0.00202 0.01725 0.00736 0.02461 2.15543 A5 2.13081 0.00203 0.01727 0.00736 0.02463 2.15544 A6 2.02156 -0.00405 -0.03452 -0.01472 -0.04924 1.97232 D1 3.14158 0.00000 0.00023 -0.00034 -0.00011 3.14147 D2 0.00006 0.00000 0.00046 -0.00056 -0.00011 -0.00005 D3 -0.00028 0.00001 -0.00023 0.00063 0.00041 0.00012 D4 3.14138 0.00001 0.00000 0.00042 0.00042 -3.14139 Item Value Threshold Converged? Maximum Force 0.007363 0.000450 NO RMS Force 0.002651 0.000300 NO Maximum Displacement 0.031215 0.001800 NO RMS Displacement 0.022830 0.001200 NO Predicted change in Energy=-3.693366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663189 -0.000004 0.000005 2 6 0 -0.663198 0.000001 0.000050 3 1 0 1.259091 0.900387 -0.000111 4 1 0 1.259076 -0.900400 -0.000144 5 1 0 -1.259091 -0.900389 0.000052 6 1 0 -1.259091 0.900392 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326387 0.000000 3 H 1.079724 2.122708 0.000000 4 H 1.079719 2.122700 1.800786 0.000000 5 H 2.122700 1.079717 3.095809 2.518166 0.000000 6 H 2.122704 1.079719 2.518182 3.095806 1.800781 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663193 0.000000 0.000004 2 6 0 -0.663194 -0.000001 -0.000041 3 1 0 1.259093 -0.900392 0.000120 4 1 0 1.259082 0.900394 0.000153 5 1 0 -1.259084 0.900391 -0.000043 6 1 0 -1.259089 -0.900390 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 154.6354227 29.8217795 25.0003981 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5147460959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 1\Reactants\yz20215_E1_ethylene_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.251213738500E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623421 0.000001779 -0.000017510 2 6 -0.000621791 0.000000810 -0.000002958 3 1 0.000638495 0.000919058 0.000006103 4 1 0.000640450 -0.000921008 0.000007868 5 1 -0.000640721 -0.000921687 0.000002365 6 1 -0.000639854 0.000921048 0.000004131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921687 RMS 0.000567855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001902366 RMS 0.000759330 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.48D-04 DEPred=-3.69D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 8.75D-02 DXNew= 5.6231D-01 2.6250D-01 Trust test= 9.43D-01 RLast= 8.75D-02 DXMaxT set to 3.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.71541 R2 0.00044 0.35715 R3 0.00038 0.00344 0.35713 R4 0.00037 0.00344 0.00345 0.35713 R5 0.00039 0.00344 0.00345 0.00345 0.35713 A1 0.01152 -0.00106 -0.00105 -0.00105 -0.00105 A2 0.01149 -0.00105 -0.00104 -0.00105 -0.00105 A3 -0.02301 0.00211 0.00209 0.00210 0.00210 A4 0.01150 -0.00105 -0.00104 -0.00105 -0.00105 A5 0.01151 -0.00106 -0.00105 -0.00105 -0.00105 A6 -0.02301 0.00211 0.00209 0.00210 0.00210 D1 0.00018 0.00001 0.00001 0.00001 0.00001 D2 0.00024 -0.00001 -0.00001 -0.00001 -0.00001 D3 -0.00021 0.00000 0.00000 0.00000 0.00000 D4 -0.00015 -0.00002 -0.00002 -0.00002 -0.00002 A1 A2 A3 A4 A5 A1 0.15410 A2 -0.00591 0.15409 A3 0.01181 0.01182 0.13637 A4 -0.00590 -0.00591 0.01181 0.15410 A5 -0.00590 -0.00591 0.01181 -0.00590 0.15409 A6 0.01181 0.01182 -0.02362 0.01181 0.01181 D1 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 D4 0.00001 0.00001 -0.00002 0.00001 0.00001 A6 D1 D2 D3 D4 A6 0.13638 D1 0.00003 0.03000 D2 0.00000 0.00000 0.03000 D3 0.00002 0.00000 0.00000 0.03000 D4 -0.00002 0.00000 0.00000 0.00000 0.03000 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03000 0.03000 0.03000 0.08641 0.16000 Eigenvalues --- 0.16000 0.16000 0.35368 0.35368 0.35372 Eigenvalues --- 0.36766 0.71794 RFO step: Lambda=-1.59612427D-05 EMin= 3.00004255D-02 Quartic linear search produced a step of -0.05902. Iteration 1 RMS(Cart)= 0.00209434 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50651 0.00190 0.00104 0.00160 0.00265 2.50916 R2 2.04038 0.00112 0.00024 0.00280 0.00304 2.04342 R3 2.04037 0.00112 0.00024 0.00281 0.00305 2.04342 R4 2.04037 0.00112 0.00024 0.00281 0.00305 2.04342 R5 2.04037 0.00112 0.00024 0.00281 0.00305 2.04342 A1 2.15544 0.00002 -0.00145 0.00146 0.00001 2.15545 A2 2.15543 0.00002 -0.00145 0.00147 0.00002 2.15545 A3 1.97232 -0.00003 0.00291 -0.00293 -0.00003 1.97229 A4 2.15543 0.00002 -0.00145 0.00147 0.00002 2.15545 A5 2.15544 0.00002 -0.00145 0.00146 0.00001 2.15545 A6 1.97232 -0.00003 0.00291 -0.00293 -0.00003 1.97229 D1 3.14147 0.00001 0.00001 0.00024 0.00025 -3.14147 D2 -0.00005 0.00000 0.00001 0.00006 0.00006 0.00002 D3 0.00012 0.00000 -0.00002 -0.00009 -0.00011 0.00001 D4 -3.14139 -0.00001 -0.00002 -0.00027 -0.00030 3.14150 Item Value Threshold Converged? Maximum Force 0.001902 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.003036 0.001800 NO RMS Displacement 0.002094 0.001200 NO Predicted change in Energy=-9.357525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663890 -0.000005 -0.000096 2 6 0 -0.663898 0.000000 -0.000013 3 1 0 1.260690 0.901722 -0.000077 4 1 0 1.260682 -0.901735 -0.000087 5 1 0 -1.260696 -0.901726 0.000077 6 1 0 -1.260691 0.901731 0.000066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327789 0.000000 3 H 1.081333 2.125356 0.000000 4 H 1.081332 2.125356 1.803457 0.000000 5 H 2.125355 1.081332 3.099970 2.521379 0.000000 6 H 2.125356 1.081332 2.521380 3.099970 1.803457 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663894 0.000000 0.000054 2 6 0 -0.663894 0.000000 -0.000029 3 1 0 1.260690 -0.901729 0.000035 4 1 0 1.260690 0.901728 0.000045 5 1 0 -1.260689 0.901728 -0.000119 6 1 0 -1.260690 -0.901728 -0.000108 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1773114 29.7540157 24.9407984 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4974261296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 1\Reactants\yz20215_E1_ethylene_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.251118125034E-01 A.U. after 8 cycles NFock= 7 Conv=0.33D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696269 0.000000321 0.000007250 2 6 0.000696550 -0.000000013 0.000006573 3 1 0.000060294 0.000152806 -0.000003824 4 1 0.000060483 -0.000153073 -0.000003250 5 1 -0.000060588 -0.000153187 -0.000003662 6 1 -0.000060470 0.000153146 -0.000003088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696550 RMS 0.000244772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575492 RMS 0.000171542 Search for a local minimum. Step number 4 out of a maximum of 25 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= -9.56D-06 DEPred=-9.36D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-03 DXNew= 5.6231D-01 1.9972D-02 Trust test= 1.02D+00 RLast= 6.66D-03 DXMaxT set to 3.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.85467 R2 0.01733 0.34034 R3 0.01732 -0.01341 0.34024 R4 0.01732 -0.01343 -0.01345 0.34022 R5 0.01731 -0.01342 -0.01344 -0.01345 0.34024 A1 0.01735 -0.00055 -0.00054 -0.00055 -0.00055 A2 0.01737 -0.00056 -0.00055 -0.00055 -0.00055 A3 -0.03473 0.00111 0.00109 0.00110 0.00110 A4 0.01735 -0.00056 -0.00055 -0.00056 -0.00055 A5 0.01737 -0.00055 -0.00054 -0.00055 -0.00054 A6 -0.03472 0.00111 0.00109 0.00110 0.00110 D1 0.00129 0.00028 0.00028 0.00028 0.00028 D2 0.00038 -0.00001 -0.00001 -0.00001 -0.00001 D3 -0.00034 0.00003 0.00003 0.00003 0.00003 D4 -0.00125 -0.00025 -0.00025 -0.00025 -0.00025 A1 A2 A3 A4 A5 A1 0.15437 A2 -0.00564 0.15436 A3 0.01127 0.01128 0.13746 A4 -0.00563 -0.00564 0.01127 0.15437 A5 -0.00563 -0.00564 0.01127 -0.00563 0.15437 A6 0.01126 0.01127 -0.02254 0.01126 0.01127 D1 0.00003 0.00003 -0.00006 0.00003 0.00003 D2 0.00001 0.00001 -0.00002 0.00001 0.00001 D3 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 D4 -0.00004 -0.00004 0.00007 -0.00004 -0.00004 A6 D1 D2 D3 D4 A6 0.13747 D1 -0.00006 0.03001 D2 -0.00002 0.00000 0.03000 D3 0.00003 0.00000 0.00000 0.03000 D4 0.00007 -0.00001 0.00000 0.00000 0.03001 ITU= 1 1 1 0 Eigenvalues --- 0.03000 0.03000 0.03001 0.08747 0.16000 Eigenvalues --- 0.16000 0.16000 0.29807 0.35368 0.35368 Eigenvalues --- 0.35372 0.86147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.73687464D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02361 -0.02361 Iteration 1 RMS(Cart)= 0.00035523 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50916 -0.00058 0.00006 -0.00076 -0.00069 2.50846 R2 2.04342 0.00016 0.00007 0.00050 0.00057 2.04400 R3 2.04342 0.00016 0.00007 0.00050 0.00057 2.04400 R4 2.04342 0.00016 0.00007 0.00050 0.00058 2.04400 R5 2.04342 0.00016 0.00007 0.00050 0.00058 2.04400 A1 2.15545 -0.00002 0.00000 -0.00011 -0.00011 2.15534 A2 2.15545 -0.00002 0.00000 -0.00011 -0.00011 2.15534 A3 1.97229 0.00005 0.00000 0.00021 0.00021 1.97251 A4 2.15545 -0.00002 0.00000 -0.00011 -0.00011 2.15534 A5 2.15545 -0.00002 0.00000 -0.00011 -0.00011 2.15534 A6 1.97229 0.00005 0.00000 0.00021 0.00021 1.97251 D1 -3.14147 -0.00001 0.00001 -0.00020 -0.00019 3.14152 D2 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D4 3.14150 0.00001 -0.00001 0.00018 0.00018 -3.14151 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-4.005540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663707 -0.000005 -0.000041 2 6 0 -0.663715 0.000000 0.000044 3 1 0 1.260577 0.902039 -0.000108 4 1 0 1.260571 -0.902053 -0.000111 5 1 0 -1.260585 -0.902044 0.000045 6 1 0 -1.260578 0.902048 0.000042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327422 0.000000 3 H 1.081636 2.125223 0.000000 4 H 1.081636 2.125223 1.804092 0.000000 5 H 2.125223 1.081636 3.100157 2.521155 0.000000 6 H 2.125223 1.081636 2.521155 3.100157 1.804092 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663711 0.000000 0.000034 2 6 0 -0.663711 0.000000 -0.000051 3 1 0 1.260578 -0.902046 0.000101 4 1 0 1.260578 0.902046 0.000104 5 1 0 -1.260578 0.902046 -0.000052 6 1 0 -1.260578 -0.902046 -0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0688079 29.7662549 24.9465545 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4972106081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 1\Reactants\yz20215_E1_ethylene_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.251113639157E-01 A.U. after 7 cycles NFock= 6 Conv=0.23D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098320 0.000000054 -0.000004089 2 6 0.000098335 -0.000000052 -0.000005676 3 1 0.000008590 0.000015259 0.000002163 4 1 0.000008582 -0.000015286 0.000002304 5 1 -0.000008591 -0.000015270 0.000002579 6 1 -0.000008596 0.000015295 0.000002719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098335 RMS 0.000033861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081148 RMS 0.000022878 Search for a local minimum. Step number 5 out of a maximum of 25 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 5 DE= -4.49D-07 DEPred=-4.01D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.42D-03 DXMaxT set to 3.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.79063 R2 0.03337 0.33756 R3 0.03337 -0.01619 0.33746 R4 0.03337 -0.01620 -0.01622 0.33745 R5 0.03338 -0.01620 -0.01622 -0.01623 0.33745 A1 0.01686 -0.00027 -0.00026 -0.00027 -0.00027 A2 0.01686 -0.00027 -0.00026 -0.00026 -0.00026 A3 -0.03372 0.00054 0.00052 0.00053 0.00052 A4 0.01686 -0.00028 -0.00027 -0.00027 -0.00027 A5 0.01686 -0.00026 -0.00025 -0.00026 -0.00025 A6 -0.03371 0.00054 0.00052 0.00053 0.00052 D1 0.00341 -0.00078 -0.00078 -0.00078 -0.00078 D2 0.00014 0.00010 0.00010 0.00010 0.00010 D3 -0.00018 -0.00004 -0.00004 -0.00004 -0.00004 D4 -0.00345 0.00083 0.00084 0.00084 0.00084 A1 A2 A3 A4 A5 A1 0.15445 A2 -0.00556 0.15443 A3 0.01111 0.01113 0.13776 A4 -0.00555 -0.00556 0.01112 0.15444 A5 -0.00556 -0.00556 0.01112 -0.00556 0.15444 A6 0.01111 0.01112 -0.02224 0.01111 0.01112 D1 0.00015 0.00015 -0.00031 0.00015 0.00015 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 D4 -0.00016 -0.00016 0.00033 -0.00016 -0.00016 A6 D1 D2 D3 D4 A6 0.13777 D1 -0.00031 0.03010 D2 0.00000 0.00000 0.03000 D3 0.00001 0.00000 0.00000 0.03000 D4 0.00033 -0.00010 0.00000 0.00000 0.03010 ITU= 0 1 1 1 0 Eigenvalues --- 0.03000 0.03000 0.03014 0.08816 0.16000 Eigenvalues --- 0.16000 0.16000 0.28061 0.35368 0.35368 Eigenvalues --- 0.35372 0.80406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.05888373D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13807 -0.14119 0.00312 Iteration 1 RMS(Cart)= 0.00005252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50846 -0.00008 -0.00010 -0.00002 -0.00012 2.50834 R2 2.04400 0.00002 0.00007 0.00001 0.00008 2.04407 R3 2.04400 0.00002 0.00007 0.00001 0.00008 2.04407 R4 2.04400 0.00002 0.00007 0.00001 0.00008 2.04407 R5 2.04400 0.00002 0.00007 0.00001 0.00008 2.04407 A1 2.15534 0.00000 -0.00001 0.00003 0.00001 2.15535 A2 2.15534 0.00000 -0.00001 0.00003 0.00001 2.15535 A3 1.97251 0.00000 0.00003 -0.00005 -0.00003 1.97248 A4 2.15534 0.00000 -0.00001 0.00003 0.00001 2.15535 A5 2.15534 0.00000 -0.00001 0.00003 0.00001 2.15535 A6 1.97251 0.00000 0.00003 -0.00005 -0.00003 1.97248 D1 3.14152 0.00000 -0.00003 0.00018 0.00016 -3.14151 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 -3.14151 0.00000 0.00003 -0.00019 -0.00016 3.14151 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-8.105002D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0816 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4918 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4919 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0163 -DE/DX = 0.0 ! ! A4 A(1,2,5) 123.4918 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4919 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.0163 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -180.0042 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0007 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0004 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663707 -0.000005 -0.000041 2 6 0 -0.663715 0.000000 0.000044 3 1 0 1.260577 0.902039 -0.000108 4 1 0 1.260571 -0.902053 -0.000111 5 1 0 -1.260585 -0.902044 0.000045 6 1 0 -1.260578 0.902048 0.000042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327422 0.000000 3 H 1.081636 2.125223 0.000000 4 H 1.081636 2.125223 1.804092 0.000000 5 H 2.125223 1.081636 3.100157 2.521155 0.000000 6 H 2.125223 1.081636 2.521155 3.100157 1.804092 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663711 0.000000 0.000034 2 6 0 -0.663711 0.000000 -0.000051 3 1 0 1.260578 -0.902046 0.000101 4 1 0 1.260578 0.902046 0.000104 5 1 0 -1.260578 0.902046 -0.000052 6 1 0 -1.260578 -0.902046 -0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0688079 29.7662549 24.9465545 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98716 -0.75700 -0.58859 -0.53151 -0.44265 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04254 0.20069 0.21094 0.23161 0.23860 Alpha virt. eigenvalues -- 0.23912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98716 -0.75700 -0.58859 -0.53151 -0.44265 1 1 C 1S 0.60029 0.44485 0.00000 -0.00204 0.00000 2 1PX -0.18415 0.32484 0.00000 0.61366 0.00000 3 1PY 0.00000 0.00000 0.56013 0.00000 0.50517 4 1PZ -0.00001 0.00003 0.00000 0.00006 0.00000 5 2 C 1S 0.60029 -0.44485 0.00000 -0.00204 0.00000 6 1PX 0.18415 0.32484 0.00000 -0.61366 0.00000 7 1PY 0.00000 0.00000 0.56013 0.00000 -0.50517 8 1PZ 0.00002 0.00001 0.00000 -0.00001 0.00000 9 3 H 1S 0.22993 0.31352 -0.30516 0.24841 -0.34986 10 4 H 1S 0.22993 0.31352 0.30516 0.24841 0.34986 11 5 H 1S 0.22993 -0.31352 0.30516 0.24841 -0.34986 12 6 H 1S 0.22993 -0.31352 -0.30516 0.24841 0.34986 6 7 8 9 10 O V V V V Eigenvalues -- -0.39226 0.04254 0.20069 0.21094 0.23161 1 1 C 1S -0.00001 -0.00001 0.00000 -0.05998 0.54637 2 1PX -0.00007 -0.00006 0.00000 0.59569 -0.19909 3 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 4 1PZ 0.70711 0.70711 0.00000 0.00005 0.00000 5 2 C 1S -0.00001 0.00002 0.00000 0.05998 -0.54637 6 1PX -0.00002 0.00003 0.00000 0.59569 -0.19909 7 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 8 1PZ 0.70711 -0.70711 0.00000 0.00002 -0.00003 9 3 H 1S 0.00000 0.00001 0.39608 -0.26604 -0.28447 10 4 H 1S -0.00001 0.00001 -0.39607 -0.26604 -0.28447 11 5 H 1S 0.00000 -0.00001 -0.39608 0.26604 0.28447 12 6 H 1S 0.00000 -0.00001 0.39607 0.26604 0.28447 11 12 V V Eigenvalues -- 0.23860 0.23912 1 1 C 1S -0.00001 0.37369 2 1PX -0.00001 0.29917 3 1PY 0.49478 0.00001 4 1PZ 0.00000 0.00003 5 2 C 1S -0.00001 0.37369 6 1PX 0.00001 -0.29917 7 1PY -0.49478 -0.00001 8 1PZ 0.00000 0.00000 9 3 H 1S 0.35721 -0.36799 10 4 H 1S -0.35720 -0.36801 11 5 H 1S 0.35721 -0.36800 12 6 H 1S -0.35720 -0.36801 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.06541 1.03203 3 1PY 0.00000 0.00000 1.13789 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32494 -0.51260 0.00000 -0.00005 1.11649 6 1PX 0.51260 -0.60995 0.00000 -0.00009 -0.06541 7 1PY 0.00000 0.00000 0.11712 0.00000 0.00000 8 1PZ 0.00002 -0.00011 0.00000 1.00000 -0.00001 9 3 H 1S 0.55398 0.42388 -0.69534 0.00004 -0.00390 10 4 H 1S 0.55398 0.42388 0.69534 0.00004 -0.00390 11 5 H 1S -0.00390 0.01650 -0.01161 0.00001 0.55398 12 6 H 1S -0.00390 0.01650 0.01161 0.00001 0.55398 6 7 8 9 10 6 1PX 1.03203 7 1PY 0.00000 1.13789 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S -0.01650 0.01161 0.00000 0.85680 10 4 H 1S -0.01650 -0.01161 0.00000 -0.00531 0.85680 11 5 H 1S -0.42388 0.69534 -0.00001 0.09111 -0.02600 12 6 H 1S -0.42388 -0.69534 -0.00001 -0.02600 0.09111 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00531 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.03203 3 1PY 0.00000 0.00000 1.13789 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11649 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03203 7 1PY 0.00000 1.13789 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85680 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85680 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11649 2 1PX 1.03203 3 1PY 1.13789 4 1PZ 1.00000 5 2 C 1S 1.11649 6 1PX 1.03203 7 1PY 1.13789 8 1PZ 1.00000 9 3 H 1S 0.85680 10 4 H 1S 0.85680 11 5 H 1S 0.85680 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286403 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286403 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856798 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856798 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856798 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856798 Mulliken charges: 1 1 C -0.286403 2 C -0.286403 3 H 0.143202 4 H 0.143202 5 H 0.143202 6 H 0.143202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 N-N= 2.749721060808D+01 E-N=-4.056057975115D+01 KE=-6.985284646244D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987157 -0.958209 2 O -0.756996 -0.745474 3 O -0.588592 -0.548015 4 O -0.531506 -0.456675 5 O -0.442651 -0.437493 6 O -0.392265 -0.346778 7 V 0.042538 -0.210571 8 V 0.200691 -0.204036 9 V 0.210936 -0.127009 10 V 0.231610 -0.191010 11 V 0.238595 -0.160107 12 V 0.239116 -0.189464 Total kinetic energy from orbitals=-6.985284646244D+00 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C2H4|YZ20215|25-Feb-2018| 0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine po p=full||Title Card Required||0,1|C,0.6637070268,-0.0000046616,-0.00004 10331|C,-0.6637147046,0.0000002731,0.000043964|H,1.2605770442,0.902039 2508,-0.0001084706|H,1.2605706768,-0.9020526989,-0.000111041|H,-1.2605 848064,-0.9020435483,0.0000445757|H,-1.2605782367,0.9020483719,0.00004 20049||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251114|RMSD=2.300e-009 |RMSF=3.386e-005|Dipole=0.,0.,-0.0000465|PG=C01 [X(C2H4)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 15:24:59 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=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: "H:\2017-2018 labs\computational\excercise 1\Reactants\yz20215_E1_ethylene_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6637070268,-0.0000046616,-0.0000410331 C,0,-0.6637147046,0.0000002731,0.000043964 H,0,1.2605770442,0.9020392508,-0.0001084706 H,0,1.2605706768,-0.9020526989,-0.000111041 H,0,-1.2605848064,-0.9020435483,0.0000445757 H,0,-1.2605782367,0.9020483719,0.0000420049 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0816 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0816 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0816 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4918 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4919 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.0163 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 123.4919 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.4919 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 113.0163 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.9958 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0007 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.0004 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.9954 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 0.663707 -0.000005 -0.000041 2 6 0 -0.663715 0.000000 0.000044 3 1 0 1.260577 0.902039 -0.000108 4 1 0 1.260571 -0.902053 -0.000111 5 1 0 -1.260585 -0.902044 0.000045 6 1 0 -1.260578 0.902048 0.000042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327422 0.000000 3 H 1.081636 2.125223 0.000000 4 H 1.081636 2.125223 1.804092 0.000000 5 H 2.125223 1.081636 3.100157 2.521155 0.000000 6 H 2.125223 1.081636 2.521155 3.100157 1.804092 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663711 0.000000 0.000034 2 6 0 -0.663711 0.000000 -0.000051 3 1 0 1.260578 -0.902046 0.000101 4 1 0 1.260578 0.902046 0.000104 5 1 0 -1.260578 0.902046 -0.000052 6 1 0 -1.260578 -0.902046 -0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0688079 29.7662549 24.9465545 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.254231763699 0.000000042947 0.000063918120 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.254231771608 0.000000000000 -0.000096703176 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 2.382146330373 -1.704620082022 0.000191356498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.382146903917 1.704619621531 0.000196213984 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.382146497739 1.704619946158 -0.000097859130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.382146689097 -1.704619701685 -0.000093001014 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4972106081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 1\Reactants\yz20215_E1_ethylene_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.251113639156E-01 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867399. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.88D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.94D-02 Max=1.77D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=8.34D-03 Max=2.84D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 20 RMS=4.47D-05 Max=2.01D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.17D-06 Max=2.23D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.86D-07 Max=9.52D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 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: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98716 -0.75700 -0.58859 -0.53151 -0.44265 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04254 0.20069 0.21094 0.23161 0.23860 Alpha virt. eigenvalues -- 0.23912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98716 -0.75700 -0.58859 -0.53151 -0.44265 1 1 C 1S 0.60029 0.44485 0.00000 -0.00204 0.00000 2 1PX -0.18415 0.32484 0.00000 0.61366 0.00000 3 1PY 0.00000 0.00000 0.56013 0.00000 0.50517 4 1PZ -0.00001 0.00003 0.00000 0.00006 0.00000 5 2 C 1S 0.60029 -0.44485 0.00000 -0.00204 0.00000 6 1PX 0.18415 0.32484 0.00000 -0.61366 0.00000 7 1PY 0.00000 0.00000 0.56013 0.00000 -0.50517 8 1PZ 0.00002 0.00001 0.00000 -0.00001 0.00000 9 3 H 1S 0.22993 0.31352 -0.30516 0.24841 -0.34986 10 4 H 1S 0.22993 0.31352 0.30516 0.24841 0.34986 11 5 H 1S 0.22993 -0.31352 0.30516 0.24841 -0.34986 12 6 H 1S 0.22993 -0.31352 -0.30516 0.24841 0.34986 6 7 8 9 10 O V V V V Eigenvalues -- -0.39226 0.04254 0.20069 0.21094 0.23161 1 1 C 1S -0.00001 -0.00001 0.00000 -0.05998 0.54637 2 1PX -0.00007 -0.00006 0.00000 0.59569 -0.19909 3 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 4 1PZ 0.70711 0.70711 0.00000 0.00005 0.00000 5 2 C 1S -0.00001 0.00002 0.00000 0.05998 -0.54637 6 1PX -0.00002 0.00003 0.00000 0.59569 -0.19909 7 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 8 1PZ 0.70711 -0.70711 0.00000 0.00002 -0.00003 9 3 H 1S 0.00000 0.00001 0.39608 -0.26604 -0.28447 10 4 H 1S -0.00001 0.00001 -0.39607 -0.26604 -0.28447 11 5 H 1S 0.00000 -0.00001 -0.39608 0.26604 0.28447 12 6 H 1S 0.00000 -0.00001 0.39607 0.26604 0.28447 11 12 V V Eigenvalues -- 0.23860 0.23912 1 1 C 1S -0.00001 0.37369 2 1PX -0.00001 0.29917 3 1PY 0.49478 0.00001 4 1PZ 0.00000 0.00003 5 2 C 1S -0.00001 0.37369 6 1PX 0.00001 -0.29917 7 1PY -0.49478 -0.00001 8 1PZ 0.00000 0.00000 9 3 H 1S 0.35721 -0.36800 10 4 H 1S -0.35720 -0.36801 11 5 H 1S 0.35721 -0.36800 12 6 H 1S -0.35720 -0.36801 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.06541 1.03203 3 1PY 0.00000 0.00000 1.13789 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32494 -0.51260 0.00000 -0.00005 1.11649 6 1PX 0.51260 -0.60995 0.00000 -0.00009 -0.06541 7 1PY 0.00000 0.00000 0.11712 0.00000 0.00000 8 1PZ 0.00002 -0.00011 0.00000 1.00000 -0.00001 9 3 H 1S 0.55398 0.42388 -0.69534 0.00004 -0.00390 10 4 H 1S 0.55398 0.42388 0.69534 0.00004 -0.00390 11 5 H 1S -0.00390 0.01650 -0.01161 0.00001 0.55398 12 6 H 1S -0.00390 0.01650 0.01161 0.00001 0.55398 6 7 8 9 10 6 1PX 1.03203 7 1PY 0.00000 1.13789 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S -0.01650 0.01161 0.00000 0.85680 10 4 H 1S -0.01650 -0.01161 0.00000 -0.00531 0.85680 11 5 H 1S -0.42388 0.69534 -0.00001 0.09111 -0.02600 12 6 H 1S -0.42388 -0.69534 -0.00001 -0.02600 0.09111 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00531 0.85680 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.03203 3 1PY 0.00000 0.00000 1.13789 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11649 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03203 7 1PY 0.00000 1.13789 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85680 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85680 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85680 12 6 H 1S 0.00000 0.85680 Gross orbital populations: 1 1 1 C 1S 1.11649 2 1PX 1.03203 3 1PY 1.13789 4 1PZ 1.00000 5 2 C 1S 1.11649 6 1PX 1.03203 7 1PY 1.13789 8 1PZ 1.00000 9 3 H 1S 0.85680 10 4 H 1S 0.85680 11 5 H 1S 0.85680 12 6 H 1S 0.85680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286403 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286403 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856798 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856798 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856798 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856798 Mulliken charges: 1 1 C -0.286403 2 C -0.286403 3 H 0.143202 4 H 0.143202 5 H 0.143202 6 H 0.143202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.339236 2 C -0.339236 3 H 0.169618 4 H 0.169618 5 H 0.169618 6 H 0.169618 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 N-N= 2.749721060808D+01 E-N=-4.056057975108D+01 KE=-6.985284646292D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987157 -0.958209 2 O -0.756996 -0.745474 3 O -0.588592 -0.548015 4 O -0.531506 -0.456675 5 O -0.442651 -0.437493 6 O -0.392265 -0.346778 7 V 0.042538 -0.210571 8 V 0.200691 -0.204036 9 V 0.210936 -0.127009 10 V 0.231610 -0.191010 11 V 0.238595 -0.160107 12 V 0.239116 -0.189464 Total kinetic energy from orbitals=-6.985284646292D+00 Exact polarizability: 28.982 0.000 11.796 0.002 0.000 3.424 Approx polarizability: 20.772 0.000 7.618 0.001 0.000 2.129 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.2813 -0.0004 -0.0001 0.0004 4.6455 8.6222 Low frequencies --- 837.5528 868.8247 1048.6871 Diagonal vibrational polarizability: 0.8707270 1.2564078 3.3588047 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 -- 837.5528 868.8247 1048.6871 Red. masses -- 1.0540 1.0078 1.5401 Frc consts -- 0.4356 0.4482 0.9979 IR Inten -- 22.5220 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 3 1 -0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 4 1 0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 5 1 -0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 A A A Frequencies -- 1067.7224 1131.2917 1323.6950 Red. masses -- 1.1607 1.5963 1.0103 Frc consts -- 0.7797 1.2037 1.0429 IR Inten -- 142.2880 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.16 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.08 0.00 -0.16 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.50 -0.45 -0.19 0.00 0.42 0.27 0.00 4 1 0.00 0.00 -0.50 0.45 -0.19 0.00 0.42 -0.27 0.00 5 1 0.00 0.00 -0.50 0.45 0.19 0.00 -0.42 -0.27 0.00 6 1 0.00 0.00 -0.50 -0.45 0.19 0.00 -0.42 0.27 0.00 7 8 9 A A A Frequencies -- 1333.6454 1777.4249 2709.1519 Red. masses -- 1.1038 7.6150 1.0829 Frc consts -- 1.1567 14.1743 4.6827 IR Inten -- 26.2494 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.55 0.00 0.00 0.00 -0.06 0.00 2 6 0.07 0.00 0.00 -0.55 0.00 0.00 0.00 0.06 0.00 3 1 -0.39 -0.31 0.00 0.11 -0.30 0.00 -0.30 0.40 0.00 4 1 -0.39 0.31 0.00 0.11 0.30 0.00 0.30 0.40 0.00 5 1 -0.39 -0.31 0.00 -0.11 0.30 0.00 0.30 -0.40 0.00 6 1 -0.39 0.31 0.00 -0.11 -0.30 0.00 -0.30 -0.40 0.00 10 11 12 A A A Frequencies -- 2743.0645 2783.8347 2788.7634 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8987 4.8234 4.8347 IR Inten -- 109.7169 0.0000 136.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 2 6 0.00 0.07 0.00 0.05 0.00 0.00 0.05 0.00 0.00 3 1 0.30 -0.40 0.00 0.27 -0.42 0.00 -0.28 0.42 0.00 4 1 -0.30 -0.40 0.00 0.27 0.42 0.00 -0.28 -0.42 0.00 5 1 0.30 -0.40 0.00 -0.27 0.42 0.00 -0.28 0.42 0.00 6 1 -0.30 -0.40 0.00 -0.27 -0.42 0.00 -0.28 -0.42 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.71386 60.63044 72.34431 X 1.00000 0.00000 -0.00006 Y 0.00000 1.00000 0.00000 Z 0.00006 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39413 1.42855 1.19724 Rotational constants (GHZ): 154.06881 29.76625 24.94655 Zero-point vibrational energy 122100.8 (Joules/Mol) 29.18279 (Kcal/Mol) Vibrational temperatures: 1205.05 1250.04 1508.82 1536.21 1627.67 (Kelvin) 1904.50 1918.82 2557.31 3897.86 3946.65 4005.31 4012.40 Zero-point correction= 0.046506 (Hartree/Particle) Thermal correction to Energy= 0.049570 Thermal correction to Enthalpy= 0.050514 Thermal correction to Gibbs Free Energy= 0.024334 Sum of electronic and zero-point Energies= 0.071617 Sum of electronic and thermal Energies= 0.074681 Sum of electronic and thermal Enthalpies= 0.075625 Sum of electronic and thermal Free Energies= 0.049446 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.105 8.285 55.099 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.581 Vibrational 29.328 2.324 0.592 Q Log10(Q) Ln(Q) Total Bot 0.641227D-11 -11.192989 -25.772809 Total V=0 0.157805D+11 10.198119 23.482038 Vib (Bot) 0.428398D-21 -21.368153 -49.201990 Vib (V=0) 0.105428D+01 0.022955 0.052857 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256593D+04 3.409244 7.850075 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098320 0.000000052 -0.000004089 2 6 0.000098335 -0.000000043 -0.000005675 3 1 0.000008590 0.000015259 0.000002163 4 1 0.000008582 -0.000015286 0.000002303 5 1 -0.000008593 -0.000015273 0.000002579 6 1 -0.000008594 0.000015292 0.000002719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098335 RMS 0.000033861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081148 RMS 0.000022878 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.78753 R2 0.03151 0.27153 R3 0.03151 0.01308 0.27153 R4 0.03151 0.00117 0.00098 0.27153 R5 0.03151 0.00098 0.00117 0.01308 0.27153 A1 0.01656 0.01855 -0.02070 0.00207 -0.00143 A2 0.01656 -0.02070 0.01855 -0.00143 0.00207 A3 -0.03312 0.00215 0.00215 -0.00064 -0.00064 A4 0.01656 0.00207 -0.00143 0.01855 -0.02070 A5 0.01656 -0.00143 0.00207 -0.02070 0.01855 A6 -0.03312 -0.00064 -0.00064 0.00215 0.00215 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.07326 A2 -0.04353 0.07326 A3 -0.02972 -0.02972 0.05945 A4 0.00342 -0.00204 -0.00138 0.07326 A5 -0.00204 0.00342 -0.00138 -0.04353 0.07326 A6 -0.00138 -0.00138 0.00276 -0.02972 -0.02972 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00000 0.03228 D2 0.00000 0.00523 0.02421 D3 0.00000 0.00523 -0.01375 0.02421 D4 0.00000 -0.02182 0.00523 0.00523 0.03228 ITU= 0 Eigenvalues --- 0.02092 0.03795 0.05410 0.08492 0.08829 Eigenvalues --- 0.10309 0.10997 0.26650 0.27094 0.27944 Eigenvalues --- 0.28257 0.79988 Angle between quadratic step and forces= 39.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50846 -0.00008 0.00000 -0.00012 -0.00012 2.50835 R2 2.04400 0.00002 0.00000 0.00007 0.00007 2.04407 R3 2.04400 0.00002 0.00000 0.00007 0.00007 2.04407 R4 2.04400 0.00002 0.00000 0.00007 0.00007 2.04407 R5 2.04400 0.00002 0.00000 0.00007 0.00007 2.04407 A1 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A2 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A3 1.97251 0.00000 0.00000 -0.00003 -0.00003 1.97248 A4 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A5 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A6 1.97251 0.00000 0.00000 -0.00003 -0.00003 1.97248 D1 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000059 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-7.643821D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0816 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4918 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4919 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0163 -DE/DX = 0.0 ! ! A4 A(1,2,5) 123.4919 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4919 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.0163 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9958 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0007 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0004 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.9954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C2H4|YZ20215|25-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.6637070268,-0.0000046616,-0.0000410331|C,-0.6 637147046,0.0000002695,0.000043964|H,1.2605770442,0.9020392508,-0.0001 084706|H,1.2605706768,-0.9020526989,-0.000111041|H,-1.2605848064,-0.90 20435483,0.0000445757|H,-1.2605782367,0.9020483719,0.0000420049||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0251114|RMSD=4.473e-010|RMSF=3.386e -005|ZeroPoint=0.0465057|Thermal=0.0495696|Dipole=0.,0.,-0.0000465|Dip oleDeriv=-0.3268041,0.,-0.0000003,0.,-0.3360202,0.,-0.0000145,0.,-0.35 48829,-0.3268041,0.,-0.0000028,0.,-0.3360202,0.,0.0000127,0.,-0.354883 ,0.1634021,0.0347577,0.0000024,0.1047359,0.1680097,-0.0000089,0.000004 5,-0.0000017,0.1774415,0.1634012,-0.0347577,0.0000024,-0.1047359,0.168 0108,0.0000089,0.0000042,0.0000018,0.1774415,0.1634021,0.0347577,-0.00 00009,0.1047359,0.1680097,-0.0000048,-0.0000037,-0.0000025,0.1774415,0 .1634011,-0.0347577,-0.0000009,-0.1047359,0.1680108,0.0000048,-0.00000 34,0.0000024,0.1774415|Polar=28.9815687,-0.0000637,11.7959335,-0.00167 14,0.,3.4236703|HyperPolar=0.0000022,-0.0000008,0.000001,0.0000038,0.0 004626,0.0000181,-0.0005263,-0.0000003,-0.0000002,-0.0003904|PG=C01 [X (C2H4)]|NImag=0||0.89348738,-0.00000183,0.41472613,-0.00005353,0.00000 030,0.13148240,-0.64407332,0.00000213,0.00003795,0.89348737,0.00000213 ,-0.07145250,0.,-0.00000180,0.41472615,0.00003683,0.,-0.05702770,-0.00 004181,-0.00000030,0.13148239,-0.09063424,-0.08430135,0.00000568,-0.03 407357,-0.02913067,0.00000293,0.12205060,-0.08741291,-0.16954178,0.000 00937,-0.01287885,-0.00209430,0.00000101,0.10693442,0.19546851,0.00000 596,0.00000921,-0.04341651,0.00000284,0.00000240,0.00618919,-0.0000095 9,-0.00001092,0.02303073,-0.09063304,0.08430081,0.00000592,-0.03407326 ,0.02913090,0.00000297,0.00624048,-0.00665459,0.00000031,0.12204908,0. 08741238,-0.16954301,-0.00000969,0.01287907,-0.00209460,-0.00000104,0. 00665437,-0.02487381,-0.00000048,-0.10693393,0.19547004,0.00000627,-0. 00000955,-0.04341650,0.00000282,-0.00000244,0.00618919,0.00000031,0.00 000042,0.00864021,-0.00000987,0.00001135,0.02303073,-0.03407357,-0.029 13067,0.00000201,-0.09063426,-0.08430137,-0.00000034,-0.00306334,-0.00 007241,0.00000061,-0.00051990,-0.00008435,-0.00000013,0.12205062,-0.01 287884,-0.00209430,0.00000056,-0.08741293,-0.16954177,0.00000070,-0.00 007241,-0.00025035,-0.00000016,0.00008437,0.00129176,0.00000003,0.1069 3444,0.19546850,0.00000223,0.00000125,0.00618919,-0.00000075,0.0000004 1,-0.04341650,0.00000102,0.00000015,0.00997788,-0.00000035,0.00000004, -0.00442155,-0.00000212,-0.00000152,0.02303073,-0.03407326,0.02913090, 0.00000198,-0.09063302,0.08430081,-0.00000058,-0.00051990,0.00008437,- 0.00000013,-0.00306334,0.00007243,0.00000060,0.00624048,-0.00665460,-0 .00000003,0.12204907,0.01287907,-0.00209460,-0.00000053,0.08741238,-0. 16954303,-0.00000037,-0.00008435,0.00129176,-0.00000004,0.00007243,-0. 00025035,0.00000019,0.00665437,-0.02487381,-0.00000032,-0.10693392,0.1 9547007,0.00000225,-0.00000120,0.00618919,-0.00000105,-0.00000007,-0.0 4341649,-0.00000035,-0.00000003,-0.00442155,0.00000102,-0.00000018,0.0 0997788,-0.00000003,0.00000039,0.00864021,-0.00000184,0.00000108,0.023 03072||0.00009832,-0.00000005,0.00000409,-0.00009833,0.00000004,0.0000 0568,-0.00000859,-0.00001526,-0.00000216,-0.00000858,0.00001529,-0.000 00230,0.00000859,0.00001527,-0.00000258,0.00000859,-0.00001529,-0.0000 0272|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 15:25:03 2018.