Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10672. 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 01-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\meaEthen eMO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 -3.0031 -0.35604 0. C -1.50285 -0.35604 0. H -3.39843 -0.87838 -0.90492 H -3.39849 -0.87842 0.90486 H -1.10735 -1.40072 0.00006 H -1.10781 0.16659 0.90492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(2,5) 1.117 estimate D2E/DX2 ! ! R5 R(2,6) 1.1172 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7248 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7282 estimate D2E/DX2 ! ! A3 A(3,1,4) 108.193 estimate D2E/DX2 ! ! A4 A(1,2,5) 110.7359 estimate D2E/DX2 ! ! A5 A(1,2,6) 110.7081 estimate D2E/DX2 ! ! A6 A(5,2,6) 108.1957 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -60.0088 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.9866 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 59.9984 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -60.0063 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 -3.003096 -0.356037 0.000000 2 6 0 -1.502846 -0.356037 0.000000 3 1 0 -3.398432 -0.878379 -0.904922 4 1 0 -3.398491 -0.878424 0.904863 5 1 0 -1.107346 -1.400716 0.000060 6 1 0 -1.107806 0.166587 0.904921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500250 0.000000 3 H 1.117146 2.164479 0.000000 4 H 1.117140 2.164517 1.809785 0.000000 5 H 2.164537 1.117038 2.518115 2.518095 0.000000 6 H 2.164288 1.117173 3.100718 2.517794 1.809755 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 -0.744138 0.094478 -0.113093 2 6 0 0.744157 -0.094538 -0.113074 3 1 0 -1.267965 -0.892245 -0.113104 4 1 0 -1.070562 0.662654 0.791686 5 1 0 1.070702 -0.662410 0.791727 6 1 0 1.267708 0.892361 -0.113308 --------------------------------------------------------------------- Rotational constants (GHZ): 120.5538092 24.7548294 23.4573904 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.406216980624 0.178537064169 -0.213715484483 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 1.406253725461 -0.178650529123 -0.213678137234 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 -2.396105784416 -1.686098183299 -0.213735063931 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 -2.023068697356 1.252234076220 1.496069974176 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 2.023333020603 -1.251772957281 1.496147861329 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 2.395620992148 1.686317854080 -0.214121041277 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 26.8214616668 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) = 0.158842380099 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0236 ********************************************************************** 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 -- -0.93512 -0.72764 -0.53841 -0.50664 -0.46245 Alpha occ. eigenvalues -- -0.32083 Alpha virt. eigenvalues -- -0.02601 0.17301 0.20006 0.20398 0.21981 Alpha virt. eigenvalues -- 0.22589 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.93512 -0.72764 -0.53841 -0.50664 -0.46245 1 1 C 1S 0.57801 0.46855 0.06213 -0.08209 -0.01170 2 1PX 0.15547 -0.27269 0.03156 -0.42256 0.44330 3 1PY -0.04332 -0.05548 0.52428 0.18788 0.30377 4 1PZ 0.08089 0.08861 0.15386 0.39090 0.19363 5 2 C 1S 0.57805 -0.46849 -0.06212 -0.08215 -0.01174 6 1PX -0.15546 -0.27268 0.03117 0.42259 -0.44329 7 1PY 0.04336 -0.05547 0.52438 -0.18738 -0.30384 8 1PZ 0.08089 -0.08862 -0.15421 0.39082 0.19367 9 3 H 1S 0.24777 0.32694 -0.30667 -0.02258 -0.39709 10 4 H 1S 0.26810 0.29720 0.31997 0.35538 0.12595 11 5 H 1S 0.26813 -0.29723 -0.32021 0.35513 0.12589 12 6 H 1S 0.24781 -0.32685 0.30668 -0.02241 -0.39713 6 7 8 9 10 O V V V V Eigenvalues -- -0.32083 -0.02601 0.17301 0.20006 0.20398 1 1 C 1S -0.16454 -0.20086 0.25147 -0.02303 -0.22730 2 1PX 0.20833 0.12303 0.63852 0.03638 0.10755 3 1PY -0.41298 -0.26518 0.01523 -0.35005 -0.30275 4 1PZ 0.48343 0.58008 -0.05779 -0.31348 -0.26128 5 2 C 1S -0.16453 0.20087 -0.25145 0.02141 -0.22703 6 1PX -0.20837 0.12307 0.63855 0.03565 -0.10799 7 1PY 0.41302 -0.26524 0.01549 -0.34802 0.30520 8 1PZ 0.48337 -0.58004 0.05772 0.31174 -0.26330 9 3 H 1S 0.12680 0.01209 0.15457 -0.30473 -0.06719 10 4 H 1S -0.09590 0.19380 0.03948 0.43292 0.51914 11 5 H 1S -0.09587 -0.19379 -0.03937 -0.42935 0.52182 12 6 H 1S 0.12682 -0.01207 -0.15473 0.30445 -0.06963 11 12 V V Eigenvalues -- 0.21981 0.22589 1 1 C 1S -0.41533 -0.28332 2 1PX 0.02224 0.21394 3 1PY 0.17221 0.32810 4 1PZ -0.17564 -0.02665 5 2 C 1S 0.41546 -0.28350 6 1PX 0.02224 -0.21374 7 1PY 0.17190 -0.32809 8 1PZ 0.17584 -0.02671 9 3 H 1S 0.42701 0.50956 10 4 H 1S 0.28996 0.07706 11 5 H 1S -0.29043 0.07728 12 6 H 1S -0.42680 0.50953 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.18290 2 1PX -0.08144 1.03600 3 1PY 0.06103 -0.01165 1.15590 4 1PZ -0.03212 0.02929 0.00973 0.92413 5 2 C 1S 0.28940 0.42179 0.03466 -0.23648 1.18289 6 1PX -0.42180 -0.73463 0.13799 -0.10665 0.08145 7 1PY -0.03474 0.13789 -0.04391 0.29371 -0.06103 8 1PZ -0.23646 0.10658 -0.29360 0.79782 -0.03210 9 3 H 1S 0.52598 -0.40077 -0.73376 -0.04517 -0.01048 10 4 H 1S 0.59846 -0.28715 0.56857 0.42840 -0.03806 11 5 H 1S -0.03806 -0.00319 -0.03689 0.12586 0.59852 12 6 H 1S -0.01047 -0.00564 -0.01807 0.02783 0.52593 6 7 8 9 10 6 1PX 1.03600 7 1PY -0.01165 1.15590 8 1PZ -0.02927 -0.00976 0.92416 9 3 H 1S 0.00567 0.01810 0.02785 0.87319 10 4 H 1S 0.00317 0.03691 0.12587 -0.00945 0.82788 11 5 H 1S 0.28726 -0.56839 0.42849 -0.00541 0.06470 12 6 H 1S 0.40062 0.73387 -0.04531 0.06954 -0.00543 11 12 11 5 H 1S 0.82787 12 6 H 1S -0.00944 0.87319 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.18290 2 1PX 0.00000 1.03600 3 1PY 0.00000 0.00000 1.15590 4 1PZ 0.00000 0.00000 0.00000 0.92413 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.18289 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 1.03600 7 1PY 0.00000 1.15590 8 1PZ 0.00000 0.00000 0.92416 9 3 H 1S 0.00000 0.00000 0.00000 0.87319 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.82788 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 0.82787 12 6 H 1S 0.00000 0.87319 Gross orbital populations: 1 1 1 C 1S 1.18290 2 1PX 1.03600 3 1PY 1.15590 4 1PZ 0.92413 5 2 C 1S 1.18289 6 1PX 1.03600 7 1PY 1.15590 8 1PZ 0.92416 9 3 H 1S 0.87319 10 4 H 1S 0.82788 11 5 H 1S 0.82787 12 6 H 1S 0.87319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.298925 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.298939 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.873192 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827876 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.827873 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873195 Mulliken charges: 1 1 C -0.298925 2 C -0.298939 3 H 0.126808 4 H 0.172124 5 H 0.172127 6 H 0.126805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 C -0.000007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0004 Z= 1.7419 Tot= 1.7419 N-N= 2.682146166675D+01 E-N=-3.962242493190D+01 KE=-6.720634104600D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.935124 -0.919556 2 O -0.727639 -0.724716 3 O -0.538407 -0.512383 4 O -0.506639 -0.463594 5 O -0.462445 -0.436340 6 O -0.320835 -0.303729 7 V -0.026007 -0.283815 8 V 0.173014 -0.134430 9 V 0.200057 -0.191201 10 V 0.203983 -0.195008 11 V 0.219810 -0.210781 12 V 0.225885 -0.190217 Total kinetic energy from orbitals=-6.720634104600D+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 0.118324979 -0.075883712 -0.020411757 2 6 -0.118358922 -0.020223110 0.075930068 3 1 -0.001830818 0.018346584 0.010630958 4 1 -0.010908301 0.049586843 -0.003990362 5 1 0.010922982 0.028215056 -0.040952699 6 1 0.001850081 -0.000041661 -0.021206208 ------------------------------------------------------------------- Cartesian Forces: Max 0.118358922 RMS 0.050799907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105585859 RMS 0.039113482 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 0.32351 R2 0.00000 0.31855 R3 0.00000 0.00000 0.31856 R4 0.00000 0.00000 0.00000 0.31866 R5 0.00000 0.00000 0.00000 0.00000 0.31852 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 0.00763 D2 0.00000 0.00000 0.00763 D3 0.00000 0.00000 0.00000 0.00763 D4 0.00000 0.00000 0.00000 0.00000 0.00763 ITU= 0 Eigenvalues --- 0.00763 0.05202 0.05203 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.31852 0.31855 0.31856 Eigenvalues --- 0.31866 0.32351 RFO step: Lambda=-9.44241630D-02 EMin= 7.62640418D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.09866395 RMS(Int)= 0.02577496 Iteration 2 RMS(Cart)= 0.01898041 RMS(Int)= 0.00905420 Iteration 3 RMS(Cart)= 0.00059494 RMS(Int)= 0.00903620 Iteration 4 RMS(Cart)= 0.00000812 RMS(Int)= 0.00903619 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00903619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 -0.10559 0.00000 -0.16605 -0.16605 2.66901 R2 2.11110 -0.01654 0.00000 -0.02633 -0.02633 2.08477 R3 2.11109 -0.02256 0.00000 -0.03590 -0.03590 2.07519 R4 2.11090 -0.02252 0.00000 -0.03583 -0.03583 2.07506 R5 2.11115 -0.01654 0.00000 -0.02633 -0.02633 2.08482 A1 1.93251 0.01955 0.00000 0.07489 0.06337 1.99588 A2 1.93257 0.04485 0.00000 0.14024 0.12908 2.06165 A3 1.88832 0.00422 0.00000 0.05755 0.04161 1.92993 A4 1.93271 0.04485 0.00000 0.14024 0.12908 2.06179 A5 1.93222 0.01958 0.00000 0.07497 0.06344 1.99566 A6 1.88837 0.00421 0.00000 0.05753 0.04159 1.92996 D1 -1.04735 0.01499 0.00000 0.09655 0.09655 -0.95080 D2 3.14136 -0.03251 0.00000 -0.11662 -0.12666 3.01470 D3 1.04717 0.06249 0.00000 0.30974 0.31978 1.36695 D4 -1.04731 0.01499 0.00000 0.09658 0.09657 -0.95073 Item Value Threshold Converged? Maximum Force 0.105586 0.000450 NO RMS Force 0.039113 0.000300 NO Maximum Displacement 0.185654 0.001800 NO RMS Displacement 0.112472 0.001200 NO Predicted change in Energy=-5.222946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958913 -0.428476 0.019550 2 6 0 -1.547059 -0.409165 0.052962 3 1 0 -3.386303 -0.880829 -0.891382 4 1 0 -3.493065 -0.780180 0.912243 5 1 0 -1.012792 -1.357982 -0.088720 6 1 0 -1.119885 0.153625 0.900268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412382 0.000000 3 H 1.103215 2.120630 0.000000 4 H 1.098142 2.159388 1.809584 0.000000 5 H 2.159419 1.098075 2.550588 2.736337 0.000000 6 H 2.120502 1.103240 3.068673 2.550318 1.809565 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 -0.703180 0.065058 -0.085898 2 6 0 0.703191 -0.065101 -0.085894 3 1 0 -1.248642 -0.891760 -0.149566 4 1 0 -1.162256 0.721816 0.664990 5 1 0 1.162381 -0.721653 0.665008 6 1 0 1.248453 0.891852 -0.149681 --------------------------------------------------------------------- Rotational constants (GHZ): 132.6055349 26.8410529 24.6680171 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 27.1501448673 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\meaEtheneMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000017 0.000001 -0.008388 Ang= -0.96 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) = 0.104934334971 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0154 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 0.072032424 -0.058568111 -0.016504848 2 6 -0.072054399 -0.014965329 0.058985242 3 1 -0.002412102 0.007988371 0.006686896 4 1 -0.007239725 0.042854513 -0.003565000 5 1 0.007250025 0.024493654 -0.035337325 6 1 0.002423777 -0.001803098 -0.010264965 ------------------------------------------------------------------- Cartesian Forces: Max 0.072054399 RMS 0.034815436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061935086 RMS 0.026543396 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= -5.39D-02 DEPred=-5.22D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 5.0454D-01 1.3856D+00 Trust test= 1.03D+00 RLast= 4.62D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28040 R2 -0.00187 0.31922 R3 -0.00875 -0.00031 0.31678 R4 -0.00873 -0.00031 -0.00177 0.31690 R5 -0.00188 0.00067 -0.00032 -0.00031 0.31919 A1 0.00669 0.00007 0.00134 0.00133 0.00007 A2 0.01864 0.00113 0.00381 0.00380 0.00113 A3 0.00278 -0.00028 0.00053 0.00053 -0.00028 A4 0.01862 0.00113 0.00381 0.00380 0.00113 A5 0.00670 0.00007 0.00134 0.00134 0.00007 A6 0.00277 -0.00028 0.00053 0.00053 -0.00028 D1 0.00431 0.00077 0.00093 0.00093 0.00077 D2 0.01635 0.00337 0.00355 0.00355 0.00337 D3 -0.00772 -0.00184 -0.00170 -0.00170 -0.00184 D4 0.00431 0.00077 0.00093 0.00092 0.00076 A1 A2 A3 A4 A5 A1 0.15903 A2 -0.00299 0.15208 A3 -0.00031 -0.00137 0.16003 A4 -0.00298 -0.00792 -0.00137 0.15209 A5 -0.00097 -0.00299 -0.00031 -0.00299 0.15903 A6 -0.00031 -0.00137 0.00003 -0.00137 -0.00031 D1 -0.00084 -0.00162 -0.00058 -0.00162 -0.00084 D2 -0.00333 -0.00594 -0.00246 -0.00594 -0.00333 D3 0.00165 0.00270 0.00129 0.00270 0.00165 D4 -0.00084 -0.00162 -0.00058 -0.00162 -0.00084 A6 D1 D2 D3 D4 A6 0.16003 D1 -0.00058 0.00764 D2 -0.00246 0.00040 0.01081 D3 0.00129 -0.00038 -0.00237 0.00924 D4 -0.00058 0.00001 0.00040 -0.00038 0.00764 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00708 0.03271 0.04195 0.14889 0.16000 Eigenvalues --- 0.16000 0.16002 0.28001 0.31854 0.31860 Eigenvalues --- 0.31900 0.32016 RFO step: Lambda=-1.24361135D-02 EMin= 7.07883462D-03 Quartic linear search produced a step of 1.41378. Iteration 1 RMS(Cart)= 0.11562148 RMS(Int)= 0.20200157 Iteration 2 RMS(Cart)= 0.07902436 RMS(Int)= 0.10874534 Iteration 3 RMS(Cart)= 0.06320840 RMS(Int)= 0.04023811 Iteration 4 RMS(Cart)= 0.01620919 RMS(Int)= 0.03371220 Iteration 5 RMS(Cart)= 0.00086519 RMS(Int)= 0.03370154 Iteration 6 RMS(Cart)= 0.00003366 RMS(Int)= 0.03370152 Iteration 7 RMS(Cart)= 0.00000160 RMS(Int)= 0.03370152 Iteration 8 RMS(Cart)= 0.00000008 RMS(Int)= 0.03370152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66901 -0.06194 -0.23475 0.03359 -0.20117 2.46785 R2 2.08477 -0.00786 -0.03722 0.01851 -0.01871 2.06606 R3 2.07519 -0.01310 -0.05076 0.00834 -0.04241 2.03277 R4 2.07506 -0.01308 -0.05066 0.00835 -0.04232 2.03275 R5 2.08482 -0.00786 -0.03722 0.01849 -0.01873 2.06609 A1 1.99588 0.01075 0.08959 0.02027 0.05846 2.05434 A2 2.06165 0.02886 0.18249 0.03185 0.16387 2.22553 A3 1.92993 -0.00217 0.05883 -0.00097 0.00285 1.93278 A4 2.06179 0.02886 0.18249 0.03180 0.16382 2.22561 A5 1.99566 0.01077 0.08969 0.02029 0.05857 2.05424 A6 1.92996 -0.00218 0.05879 -0.00096 0.00281 1.93277 D1 -0.95080 0.01582 0.13650 0.37223 0.50873 -0.44207 D2 3.01470 -0.02515 -0.17907 0.31513 0.11869 3.13339 D3 1.36695 0.05680 0.45210 0.42937 0.89884 2.26579 D4 -0.95073 0.01582 0.13653 0.37227 0.50879 -0.44194 Item Value Threshold Converged? Maximum Force 0.061935 0.000450 NO RMS Force 0.026543 0.000300 NO Maximum Displacement 0.557520 0.001800 NO RMS Displacement 0.266137 0.001200 NO Predicted change in Energy=-7.432676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904523 -0.535586 0.053622 2 6 0 -1.601477 -0.492181 0.128700 3 1 0 -3.347424 -1.031922 -0.814029 4 1 0 -3.609420 -0.485153 0.864609 5 1 0 -0.896498 -1.169228 -0.320414 6 1 0 -1.158675 0.011064 0.992433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.305928 0.000000 3 H 1.093311 2.056305 0.000000 4 H 1.075697 2.138562 1.784775 0.000000 5 H 2.138591 1.075683 2.503907 3.038452 0.000000 6 H 2.056253 1.093327 3.023533 2.503742 1.784767 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 -0.652712 0.018088 -0.044722 2 6 0 0.652715 -0.018108 -0.044736 3 1 0 -1.187647 -0.935410 -0.048696 4 1 0 -1.286080 0.808711 0.317058 5 1 0 1.286152 -0.808637 0.317086 6 1 0 1.187557 0.935460 -0.048702 --------------------------------------------------------------------- Rotational constants (GHZ): 151.6011574 30.3556888 25.9281173 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 27.6083962911 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\meaEtheneMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.000016 0.000002 -0.019247 Ang= -2.21 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) = 0.445574099495E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0064 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 -0.031378013 -0.037334126 -0.016729762 2 6 0.031373970 -0.004177175 0.040708603 3 1 -0.005959051 0.003031427 -0.000192504 4 1 -0.001781200 0.023473339 -0.001836405 5 1 0.001781326 0.013324711 -0.019416182 6 1 0.005962968 0.001681823 -0.002533750 ------------------------------------------------------------------- Cartesian Forces: Max 0.040708603 RMS 0.019035144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040470294 RMS 0.014433448 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.04D-02 DEPred=-7.43D-02 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 1.20D+00 DXNew= 8.4853D-01 3.6062D+00 Trust test= 8.12D-01 RLast= 1.20D+00 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36558 R2 0.00339 0.31943 R3 -0.00330 -0.00031 0.31623 R4 -0.00328 -0.00030 -0.00232 0.31635 R5 0.00338 0.00088 -0.00031 -0.00031 0.31940 A1 0.01804 0.00139 0.00377 0.00376 0.00139 A2 0.00287 0.00062 0.00407 0.00406 0.00062 A3 0.00220 -0.00034 0.00041 0.00040 -0.00034 A4 0.00284 0.00062 0.00406 0.00405 0.00062 A5 0.01806 0.00139 0.00377 0.00377 0.00140 A6 0.00219 -0.00035 0.00040 0.00040 -0.00035 D1 -0.00480 0.00005 -0.00007 -0.00007 0.00005 D2 0.02378 0.00373 0.00375 0.00375 0.00373 D3 -0.03339 -0.00363 -0.00389 -0.00389 -0.00362 D4 -0.00481 0.00005 -0.00007 -0.00007 0.00005 A1 A2 A3 A4 A5 A1 0.15732 A2 -0.00748 0.15322 A3 -0.00023 -0.00114 0.16003 A4 -0.00748 -0.00677 -0.00114 0.15324 A5 -0.00269 -0.00749 -0.00023 -0.00749 0.15731 A6 -0.00023 -0.00114 0.00003 -0.00114 -0.00023 D1 -0.00128 0.00065 -0.00056 0.00065 -0.00128 D2 -0.00182 -0.00693 -0.00253 -0.00693 -0.00182 D3 -0.00074 0.00822 0.00142 0.00823 -0.00074 D4 -0.00128 0.00065 -0.00056 0.00065 -0.00128 A6 D1 D2 D3 D4 A6 0.16003 D1 -0.00056 0.00842 D2 -0.00253 -0.00052 0.01137 D3 0.00141 0.00212 -0.00478 0.01664 D4 -0.00056 0.00080 -0.00052 0.00212 0.00843 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01013 0.01302 0.02318 0.15222 0.16000 Eigenvalues --- 0.16000 0.16469 0.31410 0.31854 0.31861 Eigenvalues --- 0.31983 0.37227 RFO step: Lambda=-3.08552973D-02 EMin= 1.01313836D-02 Quartic linear search produced a step of 0.32156. Iteration 1 RMS(Cart)= 0.10069625 RMS(Int)= 0.12854435 Iteration 2 RMS(Cart)= 0.05878679 RMS(Int)= 0.05292564 Iteration 3 RMS(Cart)= 0.03434173 RMS(Int)= 0.02407185 Iteration 4 RMS(Cart)= 0.00166096 RMS(Int)= 0.02399316 Iteration 5 RMS(Cart)= 0.00002056 RMS(Int)= 0.02399314 Iteration 6 RMS(Cart)= 0.00000057 RMS(Int)= 0.02399314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46785 0.04047 -0.06469 0.23301 0.16832 2.63616 R2 2.06606 0.00119 -0.00602 0.01627 0.01025 2.07631 R3 2.03277 0.00088 -0.01364 0.02456 0.01092 2.04370 R4 2.03275 0.00089 -0.01361 0.02453 0.01092 2.04367 R5 2.06609 0.00119 -0.00602 0.01626 0.01024 2.07633 A1 2.05434 0.01035 0.01880 0.09083 0.07170 2.12604 A2 2.22553 -0.00054 0.05270 -0.02399 -0.00922 2.21631 A3 1.93278 -0.00217 0.00092 0.04472 0.00769 1.94048 A4 2.22561 -0.00055 0.05268 -0.02399 -0.00924 2.21636 A5 2.05424 0.01036 0.01884 0.09085 0.07176 2.12599 A6 1.93277 -0.00217 0.00090 0.04474 0.00770 1.94047 D1 -0.44207 0.00826 0.16359 0.09359 0.25718 -0.18488 D2 3.13339 -0.01394 0.03817 -0.24731 -0.20827 2.92512 D3 2.26579 0.03046 0.28903 0.43444 0.72260 2.98839 D4 -0.44194 0.00826 0.16361 0.09353 0.25714 -0.18480 Item Value Threshold Converged? Maximum Force 0.040470 0.000450 NO RMS Force 0.014433 0.000300 NO Maximum Displacement 0.288854 0.001800 NO RMS Displacement 0.169876 0.001200 NO Predicted change in Energy=-2.987769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.946083 -0.666417 0.088736 2 6 0 -1.559919 -0.587998 0.224462 3 1 0 -3.417316 -1.072762 -0.816825 4 1 0 -3.689369 -0.332298 0.799711 5 1 0 -0.816594 -1.036595 -0.420357 6 1 0 -1.088736 -0.006935 1.029194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394998 0.000000 3 H 1.098735 2.183849 0.000000 4 H 1.081479 2.220552 1.798747 0.000000 5 H 2.220570 1.081463 2.631017 3.199600 0.000000 6 H 2.183830 1.098746 3.156907 2.630935 1.798738 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 -0.697491 0.003489 0.004349 2 6 0 0.697490 -0.003501 0.004339 3 1 0 -1.281333 -0.921806 -0.096525 4 1 0 -1.343789 0.868085 0.070446 5 1 0 1.343830 -0.868044 0.070461 6 1 0 1.281293 0.921835 -0.096512 --------------------------------------------------------------------- Rotational constants (GHZ): 154.9744181 27.0920389 23.1221513 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 27.1255922751 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\meaEtheneMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000003 0.000001 0.004738 Ang= -0.54 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) = 0.336320438020E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0049 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 0.072588461 -0.000251594 -0.006107147 2 6 -0.072591540 0.005159102 0.003286572 3 1 0.006833784 -0.001493015 0.009556965 4 1 0.009007977 0.003366663 -0.000649376 5 1 -0.009005859 0.002242942 -0.002597119 6 1 -0.006832823 -0.009024098 -0.003489894 ------------------------------------------------------------------- Cartesian Forces: Max 0.072591540 RMS 0.024810104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088233828 RMS 0.023576383 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.09D-02 DEPred=-2.99D-02 R= 3.66D-01 Trust test= 3.66D-01 RLast= 8.59D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62572 R2 0.03132 0.32201 R3 0.01388 0.00118 0.31706 R4 0.01388 0.00118 -0.00149 0.31718 R5 0.03131 0.00346 0.00118 0.00118 0.32198 A1 0.01230 0.00288 0.00520 0.00518 0.00288 A2 0.00925 0.00205 0.00513 0.00512 0.00205 A3 -0.02668 -0.00249 -0.00068 -0.00068 -0.00249 A4 0.00924 0.00204 0.00512 0.00511 0.00205 A5 0.01231 0.00288 0.00520 0.00519 0.00288 A6 -0.02669 -0.00249 -0.00068 -0.00069 -0.00249 D1 0.00056 0.00097 0.00058 0.00058 0.00097 D2 -0.02166 -0.00062 0.00121 0.00120 -0.00062 D3 0.02278 0.00256 -0.00005 -0.00005 0.00256 D4 0.00055 0.00097 0.00058 0.00058 0.00097 A1 A2 A3 A4 A5 A1 0.14687 A2 -0.01137 0.15205 A3 -0.00438 -0.00355 0.16106 A4 -0.01137 -0.00794 -0.00355 0.15207 A5 -0.01315 -0.01139 -0.00439 -0.01138 0.14684 A6 -0.00438 -0.00355 0.00106 -0.00354 -0.00438 D1 -0.00312 0.00017 -0.00194 0.00017 -0.00312 D2 -0.00347 -0.00898 0.00131 -0.00899 -0.00347 D3 -0.00277 0.00932 -0.00518 0.00933 -0.00277 D4 -0.00312 0.00017 -0.00193 0.00017 -0.00312 A6 D1 D2 D3 D4 A6 0.16106 D1 -0.00194 0.00825 D2 0.00131 -0.00189 0.01864 D3 -0.00518 0.00314 -0.01479 0.02871 D4 -0.00194 0.00063 -0.00189 0.00315 0.00825 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00765 0.00820 0.03593 0.15273 0.16000 Eigenvalues --- 0.16000 0.16434 0.31469 0.31854 0.31861 Eigenvalues --- 0.31914 0.63925 RFO step: Lambda=-1.00584336D-02 EMin= 7.65333798D-03 Quartic linear search produced a step of -0.28866. Iteration 1 RMS(Cart)= 0.08188045 RMS(Int)= 0.00548372 Iteration 2 RMS(Cart)= 0.00263958 RMS(Int)= 0.00481677 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00481677 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00481677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63616 -0.08823 -0.04859 -0.08530 -0.13389 2.50228 R2 2.07631 -0.01026 -0.00296 -0.01590 -0.01886 2.05745 R3 2.04370 -0.00558 -0.00315 -0.00833 -0.01148 2.03222 R4 2.04367 -0.00557 -0.00315 -0.00831 -0.01146 2.03221 R5 2.07633 -0.01026 -0.00296 -0.01591 -0.01887 2.05746 A1 2.12604 0.00126 -0.02070 0.03355 0.02047 2.14651 A2 2.21631 -0.00793 0.00266 -0.04908 -0.03881 2.17750 A3 1.94048 0.00671 -0.00222 0.01330 0.01869 1.95917 A4 2.21636 -0.00793 0.00267 -0.04913 -0.03884 2.17752 A5 2.12599 0.00126 -0.02071 0.03360 0.02050 2.14649 A6 1.94047 0.00671 -0.00222 0.01330 0.01869 1.95916 D1 -0.18488 0.00367 -0.07424 0.21085 0.13661 -0.04827 D2 2.92512 0.00555 0.06012 0.11399 0.17414 3.09926 D3 2.98839 0.00178 -0.20859 0.30749 0.09887 3.08725 D4 -0.18480 0.00366 -0.07423 0.21063 0.13641 -0.04839 Item Value Threshold Converged? Maximum Force 0.088234 0.000450 NO RMS Force 0.023576 0.000300 NO Maximum Displacement 0.113535 0.001800 NO RMS Displacement 0.081970 0.001200 NO Predicted change in Energy=-8.446478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909531 -0.658585 0.075976 2 6 0 -1.596476 -0.573057 0.224100 3 1 0 -3.379376 -1.132842 -0.784091 4 1 0 -3.631625 -0.281136 0.777833 5 1 0 -0.874366 -0.992067 -0.453742 6 1 0 -1.126642 -0.065320 1.064848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324149 0.000000 3 H 1.088755 2.123332 0.000000 4 H 1.075403 2.129241 1.796842 0.000000 5 H 2.129251 1.075399 2.530617 3.102367 0.000000 6 H 2.123329 1.088760 3.103706 2.530592 1.796836 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 -0.662068 0.003060 -0.000592 2 6 0 0.662067 -0.003064 -0.000577 3 1 0 -1.259035 -0.907239 -0.019899 4 1 0 -1.271129 0.889039 0.023428 5 1 0 1.271146 -0.889027 0.023404 6 1 0 1.259026 0.907246 -0.019923 --------------------------------------------------------------------- Rotational constants (GHZ): 155.2966603 29.7738261 24.9885843 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 27.5041883364 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\meaEtheneMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 0.005735 Ang= 0.66 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) = 0.253490365529E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 -0.003623042 -0.004104706 -0.006592088 2 6 0.003623811 0.003666577 0.006848558 3 1 0.001197962 0.000217005 0.002470715 4 1 -0.000722151 0.002596106 0.001888931 5 1 0.000721835 -0.000340777 -0.003193021 6 1 -0.001198415 -0.002034205 -0.001423094 ------------------------------------------------------------------- Cartesian Forces: Max 0.006848558 RMS 0.003195110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003454019 RMS 0.001887803 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.28D-03 DEPred=-8.45D-03 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 1.4270D+00 9.5258D-01 Trust test= 9.81D-01 RLast= 3.18D-01 DXMaxT set to 9.53D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62772 R2 0.01432 0.31861 R3 0.02982 0.00147 0.31945 R4 0.02982 0.00147 0.00090 0.31957 R5 0.01431 0.00006 0.00146 0.00147 0.31858 A1 0.00871 0.00255 0.00490 0.00489 0.00255 A2 -0.00576 -0.00082 0.00526 0.00525 -0.00081 A3 -0.02334 -0.00104 -0.00146 -0.00146 -0.00104 A4 -0.00579 -0.00082 0.00526 0.00524 -0.00082 A5 0.00872 0.00255 0.00491 0.00489 0.00255 A6 -0.02334 -0.00104 -0.00146 -0.00146 -0.00104 D1 -0.01018 0.00024 -0.00054 -0.00054 0.00024 D2 -0.02083 0.00038 0.00042 0.00042 0.00038 D3 0.00050 0.00009 -0.00149 -0.00149 0.00010 D4 -0.01015 0.00024 -0.00053 -0.00053 0.00024 A1 A2 A3 A4 A5 A1 0.14688 A2 -0.01164 0.14964 A3 -0.00415 -0.00229 0.16062 A4 -0.01163 -0.01036 -0.00229 0.14965 A5 -0.01313 -0.01165 -0.00416 -0.01164 0.14685 A6 -0.00415 -0.00229 0.00062 -0.00229 -0.00415 D1 -0.00303 -0.00040 -0.00130 -0.00040 -0.00304 D2 -0.00328 -0.00811 0.00107 -0.00811 -0.00328 D3 -0.00279 0.00732 -0.00367 0.00732 -0.00279 D4 -0.00303 -0.00039 -0.00131 -0.00039 -0.00304 A6 D1 D2 D3 D4 A6 0.16062 D1 -0.00130 0.00867 D2 0.00107 -0.00133 0.01855 D3 -0.00368 0.00342 -0.01359 0.02805 D4 -0.00131 0.00104 -0.00133 0.00342 0.00867 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.00916 0.03652 0.15229 0.16000 Eigenvalues --- 0.16000 0.16055 0.31507 0.31747 0.31854 Eigenvalues --- 0.31861 0.63806 RFO step: Lambda=-5.59971473D-04 EMin= 7.62741949D-03 Quartic linear search produced a step of 0.01803. Iteration 1 RMS(Cart)= 0.04276878 RMS(Int)= 0.00109516 Iteration 2 RMS(Cart)= 0.00108022 RMS(Int)= 0.00001532 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50228 0.00345 -0.00241 0.01440 0.01198 2.51426 R2 2.05745 -0.00256 -0.00034 -0.00871 -0.00905 2.04840 R3 2.03222 0.00263 -0.00021 0.00825 0.00805 2.04026 R4 2.03221 0.00263 -0.00021 0.00825 0.00805 2.04026 R5 2.05746 -0.00256 -0.00034 -0.00872 -0.00906 2.04840 A1 2.14651 0.00082 0.00037 0.00670 0.00705 2.15355 A2 2.17750 -0.00185 -0.00070 -0.01323 -0.01396 2.16354 A3 1.95917 0.00103 0.00034 0.00648 0.00679 1.96596 A4 2.17752 -0.00185 -0.00070 -0.01325 -0.01397 2.16355 A5 2.14649 0.00082 0.00037 0.00671 0.00706 2.15355 A6 1.95916 0.00103 0.00034 0.00648 0.00679 1.96595 D1 -0.04827 0.00101 0.00246 0.09375 0.09621 0.04794 D2 3.09926 0.00073 0.00314 0.10629 0.10943 -3.07449 D3 3.08725 0.00129 0.00178 0.08180 0.08358 -3.11235 D4 -0.04839 0.00101 0.00246 0.09434 0.09680 0.04841 Item Value Threshold Converged? Maximum Force 0.003454 0.000450 NO RMS Force 0.001888 0.000300 NO Maximum Displacement 0.075157 0.001800 NO RMS Displacement 0.042730 0.001200 NO Predicted change in Energy=-3.185533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912025 -0.657630 0.069355 2 6 0 -1.593982 -0.566736 0.226530 3 1 0 -3.379540 -1.172613 -0.762032 4 1 0 -3.631714 -0.243916 0.759685 5 1 0 -0.874293 -0.957772 -0.476890 6 1 0 -1.126464 -0.104340 1.088273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330490 0.000000 3 H 1.083966 2.128981 0.000000 4 H 1.079660 2.130920 1.800470 0.000000 5 H 2.130921 1.079658 2.530559 3.105170 0.000000 6 H 2.128980 1.083967 3.105027 2.530559 1.800464 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 -0.665245 0.000887 -0.002128 2 6 0 0.665244 -0.000887 -0.002189 3 1 0 -1.262986 -0.902866 0.028154 4 1 0 -1.267192 0.897074 -0.015299 5 1 0 1.267195 -0.897072 -0.015202 6 1 0 1.262985 0.902863 0.028250 --------------------------------------------------------------------- Rotational constants (GHZ): 154.6760923 29.5970943 24.8486253 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 27.4789904625 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\meaEtheneMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000947 Ang= -0.11 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) = 0.252625744669E-01 A.U. after 9 cycles NFock= 9 Conv=0.16D-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 0.004294160 -0.001911795 -0.000868569 2 6 -0.004294300 -0.000238300 0.002110897 3 1 0.000795125 0.001940231 -0.000241332 4 1 0.000195139 0.000002767 0.001144348 5 1 -0.000194606 -0.000981218 -0.000580679 6 1 -0.000795517 0.001188316 -0.001564665 ------------------------------------------------------------------- Cartesian Forces: Max 0.004294300 RMS 0.001786312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005241189 RMS 0.001620291 Search for a local minimum. Step number 6 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 4 5 6 DE= -8.65D-05 DEPred=-3.19D-04 R= 2.71D-01 Trust test= 2.71D-01 RLast= 1.96D-01 DXMaxT set to 9.53D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63520 R2 -0.00132 0.30684 R3 0.04184 0.00951 0.31406 R4 0.04185 0.00952 -0.00450 0.31416 R5 -0.00134 -0.01172 0.00951 0.00953 0.30680 A1 0.01198 0.00220 0.00525 0.00524 0.00221 A2 -0.01892 -0.01263 0.01341 0.01340 -0.01263 A3 -0.01935 0.00158 -0.00325 -0.00326 0.00158 A4 -0.01896 -0.01265 0.01341 0.01341 -0.01265 A5 0.01200 0.00221 0.00526 0.00524 0.00221 A6 -0.01935 0.00158 -0.00325 -0.00326 0.00158 D1 0.00037 0.00183 -0.00136 -0.00136 0.00183 D2 -0.00788 -0.00040 0.00139 0.00139 -0.00041 D3 0.00873 0.00404 -0.00408 -0.00409 0.00405 D4 0.00048 0.00181 -0.00134 -0.00134 0.00181 A1 A2 A3 A4 A5 A1 0.14743 A2 -0.01159 0.13805 A3 -0.00398 0.00040 0.16006 A4 -0.01158 -0.02195 0.00041 0.13805 A5 -0.01259 -0.01160 -0.00398 -0.01160 0.14740 A6 -0.00398 0.00041 0.00006 0.00041 -0.00398 D1 -0.00172 0.00208 -0.00144 0.00208 -0.00173 D2 -0.00119 -0.00743 0.00162 -0.00743 -0.00119 D3 -0.00224 0.01158 -0.00448 0.01159 -0.00224 D4 -0.00171 0.00207 -0.00143 0.00208 -0.00171 A6 D1 D2 D3 D4 A6 0.16006 D1 -0.00144 0.01131 D2 0.00162 0.00355 0.02648 D3 -0.00448 0.00386 -0.01170 0.02706 D4 -0.00143 0.00372 0.00361 0.00388 0.01139 ITU= 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00764 0.02144 0.03431 0.13421 0.15484 Eigenvalues --- 0.16000 0.16000 0.28554 0.31653 0.31854 Eigenvalues --- 0.31861 0.64841 RFO step: Lambda=-1.60783910D-04 EMin= 7.63663796D-03 Quartic linear search produced a step of -0.41472. Iteration 1 RMS(Cart)= 0.02135398 RMS(Int)= 0.00041325 Iteration 2 RMS(Cart)= 0.00035244 RMS(Int)= 0.00009577 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51426 -0.00524 -0.00497 -0.00486 -0.00983 2.50444 R2 2.04840 -0.00108 0.00375 -0.00812 -0.00437 2.04403 R3 2.04026 0.00060 -0.00334 0.00764 0.00431 2.04457 R4 2.04026 0.00060 -0.00334 0.00765 0.00431 2.04457 R5 2.04840 -0.00108 0.00376 -0.00813 -0.00437 2.04403 A1 2.15355 0.00006 -0.00292 0.00499 0.00192 2.15547 A2 2.16354 -0.00084 0.00579 -0.01467 -0.00902 2.15452 A3 1.96596 0.00079 -0.00282 0.01010 0.00714 1.97309 A4 2.16355 -0.00084 0.00579 -0.01467 -0.00903 2.15451 A5 2.15355 0.00006 -0.00293 0.00500 0.00192 2.15547 A6 1.96595 0.00079 -0.00282 0.01011 0.00714 1.97309 D1 0.04794 -0.00100 -0.03990 -0.00070 -0.04060 0.00733 D2 -3.07449 -0.00203 -0.04538 -0.03159 -0.07698 3.13172 D3 -3.11235 0.00002 -0.03466 0.02926 -0.00540 -3.11776 D4 0.04841 -0.00102 -0.04014 -0.00163 -0.04178 0.00663 Item Value Threshold Converged? Maximum Force 0.005241 0.000450 NO RMS Force 0.001620 0.000300 NO Maximum Displacement 0.040477 0.001800 NO RMS Displacement 0.021353 0.001200 NO Predicted change in Energy=-1.662674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909116 -0.667916 0.072948 2 6 0 -1.596889 -0.575202 0.233763 3 1 0 -3.373891 -1.152487 -0.775081 4 1 0 -3.625969 -0.253552 0.769379 5 1 0 -0.880039 -0.970929 -0.473425 6 1 0 -1.132113 -0.082920 1.077338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325291 0.000000 3 H 1.081655 2.123384 0.000000 4 H 1.081939 2.123089 1.804711 0.000000 5 H 2.123086 1.081937 2.518583 3.098277 0.000000 6 H 2.123383 1.081655 3.098547 2.518585 1.804707 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 -0.662645 -0.000050 0.001856 2 6 0 0.662646 0.000049 0.001947 3 1 0 -1.259573 -0.902067 -0.002479 4 1 0 -1.259004 0.902633 -0.008786 5 1 0 1.259001 -0.902630 -0.008930 6 1 0 1.259574 0.902066 -0.002623 --------------------------------------------------------------------- Rotational constants (GHZ): 153.9540740 29.8484957 25.0018624 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 27.5064460968 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\meaEtheneMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000577 Ang= 0.07 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) = 0.251351645372E-01 A.U. after 9 cycles NFock= 8 Conv=0.96D-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 -0.002833746 0.000789913 -0.000714121 2 6 0.002832749 0.001064880 -0.000355905 3 1 -0.000154168 -0.000330992 0.000137451 4 1 -0.000132728 -0.000654665 0.000265367 5 1 0.000133686 -0.000571246 0.000441154 6 1 0.000154207 -0.000297890 0.000226054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833746 RMS 0.001049349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003141347 RMS 0.000886075 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -1.27D-04 DEPred=-1.66D-04 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 9.90D-02 DXNew= 1.6020D+00 2.9687D-01 Trust test= 7.66D-01 RLast= 9.90D-02 DXMaxT set to 9.53D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69596 R2 0.01413 0.30248 R3 0.02636 0.01339 0.30973 R4 0.02639 0.01342 -0.00883 0.30982 R5 0.01412 -0.01608 0.01340 0.01342 0.30243 A1 0.03002 0.00906 0.00189 0.00187 0.00907 A2 0.01415 -0.00997 0.01383 0.01382 -0.00997 A3 -0.01016 0.00819 -0.00647 -0.00648 0.00820 A4 0.01415 -0.00999 0.01383 0.01383 -0.00999 A5 0.03004 0.00907 0.00189 0.00187 0.00908 A6 -0.01016 0.00819 -0.00647 -0.00649 0.00820 D1 -0.00139 0.00020 0.00003 0.00003 0.00020 D2 0.02030 0.00305 -0.00011 -0.00011 0.00305 D3 -0.02224 -0.00250 0.00008 0.00008 -0.00250 D4 -0.00055 0.00036 -0.00007 -0.00007 0.00036 A1 A2 A3 A4 A5 A1 0.14378 A2 -0.00879 0.14326 A3 -0.00996 0.00063 0.15248 A4 -0.00877 -0.01674 0.00064 0.14326 A5 -0.01624 -0.00880 -0.00997 -0.00879 0.14375 A6 -0.00996 0.00064 -0.00752 0.00064 -0.00997 D1 -0.00131 0.00093 -0.00051 0.00093 -0.00131 D2 0.00018 -0.00277 0.00031 -0.00277 0.00018 D3 -0.00278 0.00479 -0.00143 0.00479 -0.00278 D4 -0.00129 0.00109 -0.00060 0.00109 -0.00130 A6 D1 D2 D3 D4 A6 0.15248 D1 -0.00051 0.01112 D2 0.00031 0.00259 0.03261 D3 -0.00143 0.00443 -0.01956 0.03586 D4 -0.00060 0.00352 0.00284 0.00424 0.01118 ITU= 1 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00764 0.02139 0.05158 0.12175 0.15464 Eigenvalues --- 0.16000 0.16000 0.27732 0.31705 0.31854 Eigenvalues --- 0.31861 0.70522 RFO step: Lambda=-2.93109687D-05 EMin= 7.63519832D-03 Quartic linear search produced a step of -0.18979. Iteration 1 RMS(Cart)= 0.00507224 RMS(Int)= 0.00003534 Iteration 2 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50444 0.00314 0.00186 0.00163 0.00349 2.50793 R2 2.04403 0.00011 0.00083 -0.00058 0.00025 2.04428 R3 2.04457 0.00001 -0.00082 0.00027 -0.00054 2.04402 R4 2.04457 0.00001 -0.00082 0.00028 -0.00054 2.04402 R5 2.04403 0.00011 0.00083 -0.00058 0.00025 2.04428 A1 2.15547 0.00005 -0.00036 -0.00037 -0.00073 2.15474 A2 2.15452 0.00015 0.00171 0.00049 0.00220 2.15672 A3 1.97309 -0.00019 -0.00135 -0.00002 -0.00137 1.97172 A4 2.15451 0.00015 0.00171 0.00050 0.00221 2.15672 A5 2.15547 0.00005 -0.00036 -0.00036 -0.00073 2.15474 A6 1.97309 -0.00019 -0.00135 -0.00001 -0.00137 1.97172 D1 0.00733 -0.00016 0.00771 -0.01464 -0.00694 0.00040 D2 3.13172 0.00077 0.01461 -0.00488 0.00973 3.14145 D3 -3.11776 -0.00106 0.00103 -0.02248 -0.02145 -3.13921 D4 0.00663 -0.00013 0.00793 -0.01271 -0.00478 0.00185 Item Value Threshold Converged? Maximum Force 0.003141 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.008658 0.001800 NO RMS Displacement 0.005064 0.001200 NO Predicted change in Energy=-2.207547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910115 -0.663814 0.071120 2 6 0 -1.595892 -0.571180 0.230900 3 1 0 -3.375121 -1.151963 -0.774896 4 1 0 -3.627836 -0.258133 0.771312 5 1 0 -0.878168 -0.974997 -0.470366 6 1 0 -1.130884 -0.082920 1.076852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327138 0.000000 3 H 1.081787 2.124757 0.000000 4 H 1.081651 2.125757 1.803761 0.000000 5 H 2.125758 1.081651 2.521672 3.101021 0.000000 6 H 2.124758 1.081787 3.099746 2.521671 1.803759 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 -0.663569 0.000015 0.000236 2 6 0 0.663569 -0.000015 0.000048 3 1 0 -1.259999 -0.902501 -0.000070 4 1 0 -1.261671 0.901259 -0.001081 5 1 0 1.261673 -0.901258 -0.000785 6 1 0 1.260000 0.902501 0.000227 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1254488 29.7695852 24.9503843 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 27.4976524982 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\meaEtheneMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000272 Ang= 0.03 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) = 0.251118594126E-01 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 -0.000287760 -0.000014740 -0.000308428 2 6 0.000288025 0.000153826 0.000228483 3 1 -0.000013694 -0.000021848 0.000019604 4 1 0.000085209 -0.000046623 0.000086764 5 1 -0.000085246 -0.000070676 -0.000019396 6 1 0.000013466 0.000000061 -0.000007029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308428 RMS 0.000142956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244276 RMS 0.000095371 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -2.33D-05 DEPred=-2.21D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 1.6020D+00 7.6678D-02 Trust test= 1.06D+00 RLast= 2.56D-02 DXMaxT set to 9.53D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.72325 R2 0.02393 0.30320 R3 0.02925 0.01453 0.30948 R4 0.02924 0.01456 -0.00909 0.30956 R5 0.02393 -0.01536 0.01454 0.01456 0.30315 A1 0.01322 0.00964 -0.00056 -0.00059 0.00964 A2 0.02105 -0.01043 0.01421 0.01422 -0.01043 A3 -0.02803 0.00821 -0.00915 -0.00916 0.00821 A4 0.02105 -0.01045 0.01422 0.01422 -0.01045 A5 0.01322 0.00965 -0.00056 -0.00058 0.00965 A6 -0.02807 0.00821 -0.00915 -0.00917 0.00822 D1 -0.00091 0.00017 -0.00005 -0.00006 0.00017 D2 0.00967 0.00167 -0.00010 -0.00010 0.00167 D3 -0.00733 -0.00159 0.00032 0.00032 -0.00159 D4 0.00326 -0.00008 0.00028 0.00028 -0.00008 A1 A2 A3 A4 A5 A1 0.14281 A2 -0.00886 0.14298 A3 -0.01023 0.00016 0.15294 A4 -0.00885 -0.01701 0.00017 0.14299 A5 -0.01721 -0.00886 -0.01024 -0.00885 0.14277 A6 -0.01023 0.00016 -0.00707 0.00017 -0.01024 D1 -0.00037 0.00029 0.00031 0.00029 -0.00037 D2 -0.00011 -0.00077 0.00098 -0.00077 -0.00011 D3 -0.00062 0.00164 -0.00056 0.00164 -0.00062 D4 -0.00036 0.00058 0.00010 0.00059 -0.00036 A6 D1 D2 D3 D4 A6 0.15293 D1 0.00032 0.01122 D2 0.00097 0.00250 0.03284 D3 -0.00055 0.00433 -0.01910 0.03374 D4 0.00011 0.00324 0.00361 0.00269 0.01068 ITU= 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00765 0.02072 0.05205 0.11699 0.15482 Eigenvalues --- 0.16000 0.16000 0.27789 0.31702 0.31854 Eigenvalues --- 0.31861 0.73540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.26064800D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06195 -0.06195 Iteration 1 RMS(Cart)= 0.00094294 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50793 0.00024 0.00022 0.00022 0.00044 2.50836 R2 2.04428 0.00000 0.00002 -0.00023 -0.00021 2.04407 R3 2.04402 -0.00002 -0.00003 0.00011 0.00007 2.04410 R4 2.04402 -0.00002 -0.00003 0.00011 0.00007 2.04410 R5 2.04428 0.00000 0.00002 -0.00023 -0.00021 2.04407 A1 2.15474 0.00009 -0.00005 0.00063 0.00058 2.15532 A2 2.15672 -0.00014 0.00014 -0.00128 -0.00115 2.15557 A3 1.97172 0.00006 -0.00009 0.00066 0.00057 1.97229 A4 2.15672 -0.00014 0.00014 -0.00129 -0.00115 2.15557 A5 2.15474 0.00009 -0.00005 0.00063 0.00058 2.15532 A6 1.97172 0.00006 -0.00008 0.00066 0.00057 1.97229 D1 0.00040 0.00000 -0.00043 0.00324 0.00282 0.00321 D2 3.14145 0.00004 0.00060 -0.00047 0.00014 3.14159 D3 -3.13921 -0.00009 -0.00133 -0.00105 -0.00238 -3.14158 D4 0.00185 -0.00005 -0.00030 -0.00476 -0.00506 -0.00321 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.001732 0.001800 YES RMS Displacement 0.000943 0.001200 YES Predicted change in Energy=-5.470630D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3271 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0818 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4576 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 123.5711 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 112.9713 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 123.5712 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 123.4576 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 112.9711 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 0.0228 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.9919 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.8633 -DE/DX = -0.0001 ! ! D4 D(4,1,2,6) 0.1058 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910115 -0.663814 0.071120 2 6 0 -1.595892 -0.571180 0.230900 3 1 0 -3.375121 -1.151963 -0.774896 4 1 0 -3.627836 -0.258133 0.771312 5 1 0 -0.878168 -0.974997 -0.470366 6 1 0 -1.130884 -0.082920 1.076852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327138 0.000000 3 H 1.081787 2.124757 0.000000 4 H 1.081651 2.125757 1.803761 0.000000 5 H 2.125758 1.081651 2.521672 3.101021 0.000000 6 H 2.124758 1.081787 3.099746 2.521671 1.803759 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 -0.663569 0.000015 0.000236 2 6 0 0.663569 -0.000015 0.000048 3 1 0 -1.259999 -0.902501 -0.000070 4 1 0 -1.261671 0.901259 -0.001081 5 1 0 1.261673 -0.901258 -0.000785 6 1 0 1.260000 0.902501 0.000227 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1254488 29.7695852 24.9503843 ********************************************************************** 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 -- -0.98721 -0.75702 -0.58853 -0.53159 -0.44255 Alpha occ. eigenvalues -- -0.39232 Alpha virt. eigenvalues -- 0.04259 0.20062 0.21099 0.23163 0.23856 Alpha virt. eigenvalues -- 0.23913 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98721 -0.75702 -0.58853 -0.53159 -0.44255 1 1 C 1S 0.60032 0.44477 0.00003 0.00201 0.00019 2 1PX 0.18421 -0.32492 -0.00014 0.61360 0.00076 3 1PY -0.00006 -0.00008 0.56018 -0.00050 0.50516 4 1PZ -0.00014 -0.00017 -0.00014 0.00039 -0.00131 5 2 C 1S 0.60032 -0.44477 -0.00003 0.00202 0.00019 6 1PX -0.18421 -0.32492 -0.00014 -0.61360 -0.00076 7 1PY 0.00006 -0.00008 0.56018 0.00049 -0.50516 8 1PZ -0.00003 0.00005 0.00014 0.00038 -0.00131 9 3 H 1S 0.22993 0.31341 -0.30526 -0.24789 -0.35028 10 4 H 1S 0.22982 0.31365 0.30498 -0.24909 0.34946 11 5 H 1S 0.22982 -0.31365 -0.30498 -0.24909 0.34946 12 6 H 1S 0.22993 -0.31341 0.30526 -0.24789 -0.35028 6 7 8 9 10 O V V V V Eigenvalues -- -0.39232 0.04259 0.20062 0.21099 0.23163 1 1 C 1S 0.00031 0.00035 0.00153 0.05885 0.54655 2 1PX -0.00039 -0.00027 0.00374 0.59522 0.20031 3 1PY 0.00106 0.00034 0.43150 -0.00232 -0.00092 4 1PZ 0.70711 0.70711 -0.00037 0.00029 -0.00036 5 2 C 1S 0.00004 -0.00010 -0.00153 -0.05885 -0.54655 6 1PX 0.00040 -0.00017 0.00374 0.59522 0.20031 7 1PY -0.00106 0.00034 0.43150 -0.00232 -0.00093 8 1PZ 0.70711 -0.70711 0.00037 -0.00028 0.00011 9 3 H 1S -0.00052 -0.00006 0.39716 0.26430 -0.28460 10 4 H 1S 0.00059 -0.00036 -0.39504 0.26906 -0.28313 11 5 H 1S 0.00064 0.00024 0.39504 -0.26905 0.28313 12 6 H 1S -0.00047 -0.00006 -0.39716 -0.26429 0.28461 11 12 V V Eigenvalues -- 0.23856 0.23913 1 1 C 1S -0.01484 -0.37335 2 1PX 0.01164 0.29904 3 1PY 0.49441 -0.01948 4 1PZ -0.00017 0.00035 5 2 C 1S -0.01484 -0.37335 6 1PX -0.01164 -0.29904 7 1PY -0.49440 0.01948 8 1PZ -0.00018 0.00006 9 3 H 1S 0.37160 0.35342 10 4 H 1S -0.34223 0.38196 11 5 H 1S -0.34223 0.38197 12 6 H 1S 0.37160 0.35342 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11642 2 1PX -0.06539 1.03202 3 1PY 0.00009 0.00004 1.13797 4 1PZ 0.00012 -0.00002 0.00002 1.00000 5 2 C 1S 0.32513 0.51267 0.00016 0.00004 1.11642 6 1PX -0.51267 -0.60973 -0.00024 0.00025 0.06539 7 1PY -0.00016 -0.00024 0.11723 -0.00033 -0.00009 8 1PZ 0.00045 -0.00013 0.00033 1.00000 -0.00002 9 3 H 1S 0.55370 -0.42361 -0.69572 -0.00010 -0.00385 10 4 H 1S 0.55408 -0.42439 0.69493 -0.00053 -0.00397 11 5 H 1S -0.00397 -0.01657 0.01164 -0.00007 0.55408 12 6 H 1S -0.00385 -0.01644 -0.01162 0.00002 0.55370 6 7 8 9 10 6 1PX 1.03202 7 1PY 0.00004 1.13797 8 1PZ 0.00008 -0.00002 1.00000 9 3 H 1S 0.01644 0.01162 -0.00008 0.85684 10 4 H 1S 0.01657 -0.01164 -0.00017 -0.00523 0.85675 11 5 H 1S 0.42439 -0.69492 -0.00033 -0.02605 0.09118 12 6 H 1S 0.42361 0.69572 0.00010 0.09119 -0.02605 11 12 11 5 H 1S 0.85675 12 6 H 1S -0.00523 0.85684 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11642 2 1PX 0.00000 1.03202 3 1PY 0.00000 0.00000 1.13797 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11642 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 1.03202 7 1PY 0.00000 1.13797 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85684 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85675 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 0.85675 12 6 H 1S 0.00000 0.85684 Gross orbital populations: 1 1 1 C 1S 1.11642 2 1PX 1.03202 3 1PY 1.13797 4 1PZ 1.00000 5 2 C 1S 1.11642 6 1PX 1.03202 7 1PY 1.13797 8 1PZ 1.00000 9 3 H 1S 0.85684 10 4 H 1S 0.85675 11 5 H 1S 0.85675 12 6 H 1S 0.85684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286408 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286408 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856843 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856749 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856749 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856843 Mulliken charges: 1 1 C -0.286408 2 C -0.286408 3 H 0.143157 4 H 0.143251 5 H 0.143251 6 H 0.143157 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= -0.0019 Tot= 0.0019 N-N= 2.749765249818D+01 E-N=-4.056129934594D+01 KE=-6.985348011571D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987207 -0.958237 2 O -0.757021 -0.745491 3 O -0.588530 -0.547951 4 O -0.531588 -0.456757 5 O -0.442552 -0.437425 6 O -0.392319 -0.346813 7 V 0.042588 -0.210539 8 V 0.200625 -0.204095 9 V 0.210986 -0.127206 10 V 0.231631 -0.190767 11 V 0.238563 -0.160175 12 V 0.239130 -0.189391 Total kinetic energy from orbitals=-6.985348011571D+00 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C2H4|MEA15|01-Nov-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-2.9101150321,-0.6638142797,0.0711201 039|C,-1.5958915353,-0.5711795175,0.2309000315|H,-3.3751212322,-1.1519 632924,-0.7748959847|H,-3.6278364919,-0.2581334157,0.7713117112|H,-0.8 781684905,-0.9749968239,-0.47036551|H,-1.1308839179,-0.0829195708,1.07 68516481||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251119|RMSD=3.226e- 009|RMSF=1.430e-004|Dipole=0.0000007,0.000662,-0.0003818|PG=C01 [X(C2H 4)]||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 15:27:40 2017. 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\meaEtheneMO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9101150321,-0.6638142797,0.0711201039 C,0,-1.5958915353,-0.5711795175,0.2309000315 H,0,-3.3751212322,-1.1519632924,-0.7748959847 H,0,-3.6278364919,-0.2581334157,0.7713117112 H,0,-0.8781684905,-0.9749968239,-0.47036551 H,0,-1.1308839179,-0.0829195708,1.0768516481 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3271 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0818 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0817 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4576 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.5711 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 112.9713 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 123.5712 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.4576 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 112.9711 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0228 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 179.9919 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -179.8633 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 0.1058 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 -2.910115 -0.663814 0.071120 2 6 0 -1.595892 -0.571180 0.230900 3 1 0 -3.375121 -1.151963 -0.774896 4 1 0 -3.627836 -0.258133 0.771312 5 1 0 -0.878168 -0.974997 -0.470366 6 1 0 -1.130884 -0.082920 1.076852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327138 0.000000 3 H 1.081787 2.124757 0.000000 4 H 1.081651 2.125757 1.803761 0.000000 5 H 2.125758 1.081651 2.521672 3.101021 0.000000 6 H 2.124758 1.081787 3.099746 2.521671 1.803759 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 -0.663569 0.000015 0.000236 2 6 0 0.663569 -0.000015 0.000048 3 1 0 -1.259999 -0.902501 -0.000070 4 1 0 -1.261671 0.901259 -0.001081 5 1 0 1.261673 -0.901258 -0.000785 6 1 0 1.260000 0.902501 0.000227 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1254488 29.7695852 24.9503843 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.253963697782 0.000027536314 0.000446763749 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 1.253962891564 -0.000027744366 0.000091610368 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 -2.381052793943 -1.705480160263 -0.000132217435 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 -2.384212573743 1.703132842922 -0.002043650104 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 2.384215634833 -1.703130321283 -0.001482502837 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 2.381054570161 1.705478886939 0.000428125677 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 27.4976524982 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\meaEtheneMO.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) = 0.251118594126E-01 A.U. after 2 cycles NFock= 1 Conv=0.22D-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=8.33D-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= 21 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=9.51D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.69D-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 -- -0.98721 -0.75702 -0.58853 -0.53159 -0.44255 Alpha occ. eigenvalues -- -0.39232 Alpha virt. eigenvalues -- 0.04259 0.20062 0.21099 0.23163 0.23856 Alpha virt. eigenvalues -- 0.23913 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98721 -0.75702 -0.58853 -0.53159 -0.44255 1 1 C 1S 0.60032 0.44477 0.00003 0.00201 0.00019 2 1PX 0.18421 -0.32492 -0.00014 0.61360 0.00076 3 1PY -0.00006 -0.00008 0.56018 -0.00050 0.50516 4 1PZ -0.00014 -0.00017 -0.00014 0.00039 -0.00131 5 2 C 1S 0.60032 -0.44477 -0.00003 0.00202 0.00019 6 1PX -0.18421 -0.32492 -0.00014 -0.61360 -0.00076 7 1PY 0.00006 -0.00008 0.56018 0.00049 -0.50516 8 1PZ -0.00003 0.00005 0.00014 0.00038 -0.00131 9 3 H 1S 0.22993 0.31341 -0.30526 -0.24789 -0.35028 10 4 H 1S 0.22982 0.31365 0.30498 -0.24909 0.34946 11 5 H 1S 0.22982 -0.31365 -0.30498 -0.24909 0.34946 12 6 H 1S 0.22993 -0.31341 0.30526 -0.24789 -0.35028 6 7 8 9 10 O V V V V Eigenvalues -- -0.39232 0.04259 0.20062 0.21099 0.23163 1 1 C 1S 0.00031 0.00035 0.00153 0.05885 0.54655 2 1PX -0.00039 -0.00027 0.00374 0.59522 0.20031 3 1PY 0.00106 0.00034 0.43150 -0.00232 -0.00092 4 1PZ 0.70711 0.70711 -0.00037 0.00029 -0.00036 5 2 C 1S 0.00004 -0.00010 -0.00153 -0.05885 -0.54655 6 1PX 0.00040 -0.00017 0.00374 0.59522 0.20031 7 1PY -0.00106 0.00034 0.43150 -0.00232 -0.00093 8 1PZ 0.70711 -0.70711 0.00037 -0.00028 0.00011 9 3 H 1S -0.00052 -0.00006 0.39716 0.26430 -0.28460 10 4 H 1S 0.00059 -0.00036 -0.39504 0.26906 -0.28313 11 5 H 1S 0.00064 0.00024 0.39504 -0.26905 0.28313 12 6 H 1S -0.00047 -0.00006 -0.39716 -0.26429 0.28461 11 12 V V Eigenvalues -- 0.23856 0.23913 1 1 C 1S -0.01484 -0.37335 2 1PX 0.01164 0.29904 3 1PY 0.49441 -0.01948 4 1PZ -0.00017 0.00035 5 2 C 1S -0.01484 -0.37335 6 1PX -0.01164 -0.29904 7 1PY -0.49440 0.01948 8 1PZ -0.00018 0.00006 9 3 H 1S 0.37160 0.35342 10 4 H 1S -0.34223 0.38196 11 5 H 1S -0.34223 0.38196 12 6 H 1S 0.37160 0.35342 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11642 2 1PX -0.06539 1.03202 3 1PY 0.00009 0.00004 1.13797 4 1PZ 0.00012 -0.00002 0.00002 1.00000 5 2 C 1S 0.32513 0.51267 0.00016 0.00004 1.11642 6 1PX -0.51267 -0.60973 -0.00024 0.00025 0.06539 7 1PY -0.00016 -0.00024 0.11723 -0.00033 -0.00009 8 1PZ 0.00045 -0.00013 0.00033 1.00000 -0.00002 9 3 H 1S 0.55370 -0.42361 -0.69572 -0.00010 -0.00385 10 4 H 1S 0.55408 -0.42439 0.69493 -0.00053 -0.00397 11 5 H 1S -0.00397 -0.01657 0.01164 -0.00007 0.55408 12 6 H 1S -0.00385 -0.01644 -0.01162 0.00002 0.55370 6 7 8 9 10 6 1PX 1.03202 7 1PY 0.00004 1.13797 8 1PZ 0.00008 -0.00002 1.00000 9 3 H 1S 0.01644 0.01162 -0.00008 0.85684 10 4 H 1S 0.01657 -0.01164 -0.00017 -0.00523 0.85675 11 5 H 1S 0.42439 -0.69492 -0.00033 -0.02605 0.09118 12 6 H 1S 0.42361 0.69572 0.00010 0.09119 -0.02605 11 12 11 5 H 1S 0.85675 12 6 H 1S -0.00523 0.85684 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11642 2 1PX 0.00000 1.03202 3 1PY 0.00000 0.00000 1.13797 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11642 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 1.03202 7 1PY 0.00000 1.13797 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85684 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85675 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 0.85675 12 6 H 1S 0.00000 0.85684 Gross orbital populations: 1 1 1 C 1S 1.11642 2 1PX 1.03202 3 1PY 1.13797 4 1PZ 1.00000 5 2 C 1S 1.11642 6 1PX 1.03202 7 1PY 1.13797 8 1PZ 1.00000 9 3 H 1S 0.85684 10 4 H 1S 0.85675 11 5 H 1S 0.85675 12 6 H 1S 0.85684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286408 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286408 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856843 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856749 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856749 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856843 Mulliken charges: 1 1 C -0.286408 2 C -0.286408 3 H 0.143157 4 H 0.143251 5 H 0.143251 6 H 0.143157 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 -0.339233 2 C -0.339233 3 H 0.169504 4 H 0.169729 5 H 0.169729 6 H 0.169504 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= -0.0019 Tot= 0.0019 N-N= 2.749765249818D+01 E-N=-4.056129934574D+01 KE=-6.985348011627D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987207 -0.958237 2 O -0.757021 -0.745491 3 O -0.588530 -0.547951 4 O -0.531588 -0.456757 5 O -0.442552 -0.437425 6 O -0.392319 -0.346813 7 V 0.042588 -0.210539 8 V 0.200625 -0.204095 9 V 0.210986 -0.127206 10 V 0.231631 -0.190767 11 V 0.238563 -0.160175 12 V 0.239130 -0.189391 Total kinetic energy from orbitals=-6.985348011627D+00 Exact polarizability: 28.973 -0.004 11.794 -0.006 0.000 3.422 Approx polarizability: 20.768 -0.001 7.617 -0.004 0.000 2.128 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 --- -23.8372 -14.0940 -0.0070 -0.0001 0.0007 11.7932 Low frequencies --- 837.5736 869.0695 1048.8374 Diagonal vibrational polarizability: 0.8710913 1.2570332 3.3565104 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 -- 837.5734 869.0695 1048.8371 Red. masses -- 1.0540 1.0078 1.5405 Frc consts -- 0.4357 0.4485 0.9985 IR Inten -- 22.5438 0.0000 0.0001 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 -- 1067.9713 1131.2148 1323.7189 Red. masses -- 1.1607 1.5968 1.0103 Frc consts -- 0.7800 1.2039 1.0430 IR Inten -- 142.2571 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 -- 1333.6933 1778.6822 2708.8293 Red. masses -- 1.1037 7.6076 1.0828 Frc consts -- 1.1567 14.1806 4.6814 IR Inten -- 26.2901 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 -- 2742.7466 2783.7720 2788.6770 Red. masses -- 1.1050 1.0565 1.0551 Frc consts -- 4.8974 4.8239 4.8346 IR Inten -- 109.6433 0.0000 136.7833 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 -0.39 0.00 0.27 -0.42 0.00 -0.28 0.42 0.00 5 1 0.30 -0.39 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 -- 11.70956 60.62366 72.33320 X 1.00000 0.00001 0.00004 Y -0.00001 1.00000 0.00000 Z -0.00004 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39685 1.42871 1.19743 Rotational constants (GHZ): 154.12545 29.76959 24.95038 Zero-point vibrational energy 122107.5 (Joules/Mol) 29.18440 (Kcal/Mol) Vibrational temperatures: 1205.08 1250.40 1509.04 1536.57 1627.56 (Kelvin) 1904.53 1918.88 2559.12 3897.40 3946.20 4005.22 4012.28 Zero-point correction= 0.046508 (Hartree/Particle) Thermal correction to Energy= 0.049572 Thermal correction to Enthalpy= 0.050516 Thermal correction to Gibbs Free Energy= 0.024337 Sum of electronic and zero-point Energies= 0.071620 Sum of electronic and thermal Energies= 0.074684 Sum of electronic and thermal Enthalpies= 0.075628 Sum of electronic and thermal Free Energies= 0.049449 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.107 8.285 55.098 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.580 Vibrational 29.329 2.323 0.592 Q Log10(Q) Ln(Q) Total Bot 0.639263D-11 -11.194321 -25.775876 Total V=0 0.157750D+11 10.197968 23.481690 Vib (Bot) 0.427221D-21 -21.369347 -49.204740 Vib (V=0) 0.105425D+01 0.022942 0.052825 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256511D+04 3.409107 7.849758 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287760 -0.000014740 -0.000308427 2 6 0.000288025 0.000153826 0.000228483 3 1 -0.000013694 -0.000021848 0.000019604 4 1 0.000085209 -0.000046623 0.000086764 5 1 -0.000085246 -0.000070676 -0.000019396 6 1 0.000013466 0.000000060 -0.000007029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308427 RMS 0.000142956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000244276 RMS 0.000095371 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 0.78862 R2 0.03154 0.27148 R3 0.03149 0.01308 0.27151 R4 0.03149 0.00098 0.00117 0.27151 R5 0.03154 0.00117 0.00098 0.01308 0.27148 A1 0.01660 0.01857 -0.02068 -0.00143 0.00207 A2 0.01651 -0.02072 0.01852 0.00206 -0.00143 A3 -0.03311 0.00215 0.00216 -0.00064 -0.00064 A4 0.01651 -0.00143 0.00206 0.01852 -0.02072 A5 0.01660 0.00207 -0.00143 -0.02068 0.01857 A6 -0.03311 -0.00064 -0.00064 0.00216 0.00215 D1 0.00001 0.00001 0.00001 0.00000 0.00000 D2 0.00003 0.00001 0.00001 0.00000 0.00000 D3 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 D4 -0.00003 -0.00001 -0.00001 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.07328 A2 -0.04351 0.07319 A3 -0.02977 -0.02968 0.05945 A4 -0.00204 0.00342 -0.00138 0.07319 A5 0.00342 -0.00204 -0.00138 -0.04351 0.07328 A6 -0.00138 -0.00138 0.00276 -0.02968 -0.02977 D1 0.00003 0.00003 -0.00002 -0.00002 0.00001 D2 0.00003 0.00004 -0.00003 0.00002 0.00000 D3 -0.00001 -0.00006 0.00003 -0.00003 0.00000 D4 -0.00001 -0.00005 0.00002 0.00002 0.00000 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00001 0.02419 D2 -0.00001 0.00524 0.03228 D3 0.00001 0.00522 -0.02180 0.03224 D4 -0.00001 -0.01373 0.00524 0.00522 0.02419 ITU= 0 Eigenvalues --- 0.02092 0.03792 0.05406 0.08492 0.08830 Eigenvalues --- 0.10304 0.10992 0.26646 0.27090 0.27942 Eigenvalues --- 0.28255 0.80094 Angle between quadratic step and forces= 45.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080197 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50793 0.00024 0.00000 0.00042 0.00042 2.50835 R2 2.04428 0.00000 0.00000 -0.00021 -0.00021 2.04407 R3 2.04402 -0.00002 0.00000 0.00005 0.00005 2.04407 R4 2.04402 -0.00002 0.00000 0.00005 0.00005 2.04407 R5 2.04428 0.00000 0.00000 -0.00021 -0.00021 2.04407 A1 2.15474 0.00009 0.00000 0.00061 0.00061 2.15535 A2 2.15672 -0.00014 0.00000 -0.00137 -0.00137 2.15535 A3 1.97172 0.00006 0.00000 0.00076 0.00076 1.97248 A4 2.15672 -0.00014 0.00000 -0.00137 -0.00137 2.15535 A5 2.15474 0.00009 0.00000 0.00061 0.00061 2.15535 A6 1.97172 0.00006 0.00000 0.00076 0.00076 1.97248 D1 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D2 3.14145 0.00004 0.00000 0.00014 0.00014 -3.14159 D3 -3.13921 -0.00009 0.00000 -0.00239 -0.00239 3.14159 D4 0.00185 -0.00005 0.00000 -0.00185 -0.00185 0.00000 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.001221 0.001800 YES RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-5.033955D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3271 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0818 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4576 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 123.5711 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 112.9713 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 123.5712 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 123.4576 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 112.9711 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 0.0228 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0081 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.1367 -DE/DX = -0.0001 ! ! 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 15:28:09 2017.