Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6036. 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 11-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\Ethene opt+freq PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Ethene opt+freq PM6 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.92372 -0.33681 -1.60119 H -1.56707 -1.34562 -1.60119 H -1.56705 0.16759 -2.47484 C -1.41038 0.38915 -0.34378 H -0.34038 0.38896 -0.34369 H -1.76721 -0.11514 0.52987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.9889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0111 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9889 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 -1.923722 -0.336810 -1.601188 2 1 0 -1.567067 -1.345620 -1.601188 3 1 0 -1.567049 0.167589 -2.474839 4 6 0 -1.410380 0.389147 -0.343783 5 1 0 -0.340380 0.388964 -0.343685 6 1 0 -1.767212 -0.115139 0.529868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468776 2.468915 1.070000 0.000000 6 H 2.148263 2.468915 3.024611 1.070000 1.747303 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.770000 -0.109200 2 1 0 0.504318 1.126666 0.764500 3 1 0 -1.008805 1.126667 -0.109298 4 6 0 0.000000 -0.770000 -0.109200 5 1 0 -0.504318 -1.126666 0.764500 6 1 0 1.008805 -1.126667 -0.109298 --------------------------------------------------------------------- Rotational constants (GHZ): 129.1160332 24.2356322 23.0652916 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.9926106159 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= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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. Fock symm off for IB=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=1.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.166709674652 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0246 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.95126 -0.75062 -0.54822 -0.50840 -0.46929 Alpha occ. eigenvalues -- -0.32246 Alpha virt. eigenvalues -- -0.03315 0.15889 0.21002 0.21420 0.23126 Alpha virt. eigenvalues -- 0.23533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.289870 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.834589 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.875541 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.289870 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834589 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875541 Mulliken charges: 1 1 C -0.289870 2 H 0.165411 3 H 0.124459 4 C -0.289870 5 H 0.165411 6 H 0.124459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.6471 Tot= 1.6471 N-N= 2.699261061589D+01 E-N=-3.976795385749D+01 KE=-6.783338227662D+00 Symmetry A KE=-4.266554479352D+00 Symmetry B KE=-2.516783748310D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.103484983 0.075874566 0.090687983 2 1 -0.045099350 -0.015150563 0.003170194 3 1 -0.012921205 0.003567978 -0.010660533 4 6 -0.037054440 -0.122857169 -0.090683440 5 1 -0.000740037 0.047570195 -0.003173330 6 1 -0.007669951 0.010994993 0.010659124 ------------------------------------------------------------------- Cartesian Forces: Max 0.122857169 RMS 0.055032594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113392928 RMS 0.039683346 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 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.28519 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 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 0.00237 D2 0.00000 0.00000 0.00237 D3 0.00000 0.00000 0.00000 0.00237 D4 0.00000 0.00000 0.00000 0.00000 0.00237 ITU= 0 Eigenvalues --- 0.00237 0.05087 0.05087 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-9.88886397D-02 EMin= 2.36824786D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.09079827 RMS(Int)= 0.02295572 Iteration 2 RMS(Cart)= 0.01664120 RMS(Int)= 0.00857468 Iteration 3 RMS(Cart)= 0.00048670 RMS(Int)= 0.00856241 Iteration 4 RMS(Cart)= 0.00000677 RMS(Int)= 0.00856240 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00856240 ClnCor: largest displacement from symmetrization is 1.14D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00075 0.00000 -0.00099 -0.00099 2.02101 R2 2.02201 0.00608 0.00000 0.00808 0.00808 2.03009 R3 2.91018 -0.11339 0.00000 -0.18491 -0.18491 2.72526 R4 2.02201 -0.00075 0.00000 -0.00099 -0.00099 2.02101 R5 2.02201 0.00608 0.00000 0.00808 0.00808 2.03009 A1 1.91063 0.00548 0.00000 0.05962 0.04443 1.95506 A2 1.91063 0.04528 0.00000 0.13273 0.12242 2.03305 A3 1.91063 0.02269 0.00000 0.07808 0.06747 1.97810 A4 1.91063 0.04528 0.00000 0.13273 0.12242 2.03305 A5 1.91063 0.02269 0.00000 0.07808 0.06747 1.97810 A6 1.91063 0.00548 0.00000 0.05962 0.04443 1.95506 D1 1.04700 0.06271 0.00000 0.29107 0.30106 1.34806 D2 -1.04739 0.01438 0.00000 0.08895 0.08895 -0.95844 D3 -1.04739 0.01438 0.00000 0.08895 0.08895 -0.95844 D4 3.14140 -0.03395 0.00000 -0.11318 -0.12316 3.01824 Item Value Threshold Converged? Maximum Force 0.113393 0.000450 NO RMS Force 0.039683 0.000300 NO Maximum Displacement 0.224246 0.001800 NO RMS Displacement 0.102453 0.001200 NO Predicted change in Energy=-5.283367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847716 -0.337005 -1.571883 2 1 0 -1.676958 -1.390797 -1.636201 3 1 0 -1.561353 0.173104 -2.472912 4 6 0 -1.384871 0.317547 -0.373081 5 1 0 -0.334397 0.507630 -0.308680 6 1 0 -1.770514 -0.122347 0.527941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069474 0.000000 3 H 1.074276 1.777425 0.000000 4 C 1.442148 2.144580 2.112179 0.000000 5 H 2.144580 2.677463 2.510225 1.069474 0.000000 6 H 2.112179 2.510225 3.022608 1.074276 1.777425 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.721074 -0.085887 2 1 0 0.597447 1.198023 0.662010 3 1 0 -0.984516 1.146634 -0.146687 4 6 0 0.000000 -0.721074 -0.085887 5 1 0 -0.597447 -1.198023 0.662010 6 1 0 0.984516 -1.146634 -0.146687 --------------------------------------------------------------------- Rotational constants (GHZ): 136.7879248 26.4135050 24.4203259 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.2376542259 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= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Ethene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000000 0.000000 0.008011 Ang= 0.92 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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. Fock symm off for IB=2 I1= 1 I= 7 J= 2 Cut=1.00D-07 Err=1.04D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.111709399684 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0163 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.081236264 0.053245394 0.060183822 2 1 -0.042193575 -0.007566605 0.002886566 3 1 -0.006357962 0.000540684 -0.008701059 4 6 -0.023133255 -0.094338399 -0.060179847 5 1 -0.006922659 0.042303767 -0.002889926 6 1 -0.002628813 0.005815158 0.008700444 ------------------------------------------------------------------- Cartesian Forces: Max 0.094338399 RMS 0.040850409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076662797 RMS 0.029202920 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= -5.50D-02 DEPred=-5.28D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.0454D-01 1.3382D+00 Trust test= 1.04D+00 RLast= 4.46D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37241 R2 0.00005 0.37177 R3 0.00216 0.00879 0.21539 R4 0.00011 0.00005 0.00216 0.37241 R5 0.00005 -0.00053 0.00879 0.00005 0.37177 A1 -0.00054 -0.00114 0.00231 -0.00054 -0.00114 A2 -0.00087 -0.00325 0.02388 -0.00087 -0.00325 A3 -0.00061 -0.00177 0.00939 -0.00061 -0.00177 A4 -0.00087 -0.00325 0.02388 -0.00087 -0.00325 A5 -0.00061 -0.00177 0.00939 -0.00061 -0.00177 A6 -0.00054 -0.00114 0.00231 -0.00054 -0.00114 D1 -0.00040 -0.00006 -0.00969 -0.00040 -0.00006 D2 0.00011 -0.00005 0.00360 0.00011 -0.00005 D3 0.00011 -0.00005 0.00360 0.00011 -0.00005 D4 0.00062 -0.00005 0.01689 0.00062 -0.00005 A1 A2 A3 A4 A5 A1 0.16118 A2 -0.00043 0.15193 A3 0.00056 -0.00296 0.15933 A4 -0.00043 -0.00807 -0.00296 0.15193 A5 0.00056 -0.00296 -0.00067 -0.00296 0.15933 A6 0.00118 -0.00043 0.00056 -0.00043 0.00056 D1 0.00221 0.00386 0.00260 0.00386 0.00260 D2 -0.00071 -0.00140 -0.00089 -0.00140 -0.00089 D3 -0.00071 -0.00140 -0.00089 -0.00140 -0.00089 D4 -0.00362 -0.00666 -0.00438 -0.00666 -0.00438 A6 D1 D2 D3 D4 A6 0.16118 D1 0.00221 0.00385 D2 -0.00071 -0.00038 0.00246 D3 -0.00071 -0.00038 0.00009 0.00246 D4 -0.00362 -0.00224 0.00056 0.00056 0.00573 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.03097 0.04355 0.14120 0.16000 Eigenvalues --- 0.16000 0.16003 0.22415 0.37204 0.37230 Eigenvalues --- 0.37230 0.37282 RFO step: Lambda=-1.15840016D-02 EMin= 2.20803597D-03 Quartic linear search produced a step of 1.53960. Iteration 1 RMS(Cart)= 0.11763528 RMS(Int)= 0.22168026 Iteration 2 RMS(Cart)= 0.09086853 RMS(Int)= 0.12239041 Iteration 3 RMS(Cart)= 0.07169224 RMS(Int)= 0.04280278 Iteration 4 RMS(Cart)= 0.02264827 RMS(Int)= 0.03068147 Iteration 5 RMS(Cart)= 0.00135221 RMS(Int)= 0.03065640 Iteration 6 RMS(Cart)= 0.00004720 RMS(Int)= 0.03065637 Iteration 7 RMS(Cart)= 0.00000221 RMS(Int)= 0.03065637 Iteration 8 RMS(Cart)= 0.00000010 RMS(Int)= 0.03065637 ClnCor: largest displacement from symmetrization is 4.35D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02101 0.00055 -0.00153 0.00656 0.00503 2.02604 R2 2.03009 0.00586 0.01244 0.01292 0.02536 2.05545 R3 2.72526 -0.07666 -0.28469 -0.02392 -0.30861 2.41665 R4 2.02101 0.00055 -0.00153 0.00656 0.00503 2.02604 R5 2.03009 0.00586 0.01244 0.01292 0.02536 2.05545 A1 1.95506 -0.00225 0.06840 -0.03651 -0.01876 1.93630 A2 2.03305 0.03084 0.18847 0.03011 0.17375 2.20680 A3 1.97810 0.01326 0.10387 0.00464 0.06254 2.04064 A4 2.03305 0.03084 0.18847 0.03011 0.17375 2.20680 A5 1.97810 0.01326 0.10387 0.00464 0.06254 2.04064 A6 1.95506 -0.00225 0.06840 -0.03651 -0.01876 1.93630 D1 1.34806 0.05806 0.46351 0.41940 0.90186 2.24992 D2 -0.95844 0.01553 0.13694 0.43891 0.57585 -0.38259 D3 -0.95844 0.01553 0.13694 0.43891 0.57585 -0.38259 D4 3.01824 -0.02700 -0.18962 0.45843 0.24984 -3.01511 Item Value Threshold Converged? Maximum Force 0.076663 0.000450 NO RMS Force 0.029203 0.000300 NO Maximum Displacement 0.633867 0.001800 NO RMS Displacement 0.288066 0.001200 NO Predicted change in Energy=-8.558538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740639 -0.332158 -1.517088 2 1 0 -2.012386 -1.360508 -1.651712 3 1 0 -1.363531 0.094808 -2.443680 4 6 0 -1.353762 0.214968 -0.427867 5 1 0 -0.474709 0.813805 -0.293201 6 1 0 -1.630782 -0.282784 0.498733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072136 0.000000 3 H 1.087696 1.779374 0.000000 4 C 1.278837 2.100883 2.019415 0.000000 5 H 2.100883 2.989589 2.435472 1.072136 0.000000 6 H 2.019415 2.435472 2.978555 1.087696 1.779374 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.639418 -0.054152 2 1 0 0.778198 1.276252 0.317770 3 1 0 -0.967894 1.131870 0.007143 4 6 0 0.000000 -0.639418 -0.054152 5 1 0 -0.778198 -1.276252 0.317770 6 1 0 0.967894 -1.131870 0.007143 --------------------------------------------------------------------- Rotational constants (GHZ): 150.1975632 31.7039790 26.9005486 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.7916787029 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= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Ethene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.000000 0.000000 0.012430 Ang= 1.42 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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. Fock symm off for IB=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=3.43D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.504673449935E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0072 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.015114242 -0.027546471 -0.080301235 2 1 -0.025497876 0.001429584 0.000944516 3 1 -0.007933865 0.000208358 -0.010604902 4 6 0.031000892 -0.005068181 0.080304389 5 1 -0.009842719 0.023564840 -0.000946933 6 1 -0.002840675 0.007411870 0.010604165 ------------------------------------------------------------------- Cartesian Forces: Max 0.080304389 RMS 0.030302306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093248767 RMS 0.027246656 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= -6.12D-02 DEPred=-8.56D-02 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 1.31D+00 DXNew= 8.4853D-01 3.9167D+00 Trust test= 7.16D-01 RLast= 1.31D+00 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37261 R2 -0.00007 0.37081 R3 0.01200 0.02021 0.42120 R4 0.00030 -0.00007 0.01200 0.37261 R5 -0.00007 -0.00150 0.02021 -0.00007 0.37081 A1 -0.00061 -0.00049 -0.01116 -0.00061 -0.00049 A2 -0.00267 -0.00658 0.00690 -0.00267 -0.00658 A3 -0.00072 -0.00288 0.02376 -0.00072 -0.00288 A4 -0.00267 -0.00658 0.00690 -0.00267 -0.00658 A5 -0.00072 -0.00288 0.02376 -0.00072 -0.00288 A6 -0.00061 -0.00049 -0.01116 -0.00061 -0.00049 D1 -0.00170 -0.00148 -0.03830 -0.00170 -0.00148 D2 -0.00030 -0.00003 -0.01325 -0.00030 -0.00003 D3 -0.00030 -0.00003 -0.01325 -0.00030 -0.00003 D4 0.00111 0.00143 0.01180 0.00111 0.00143 A1 A2 A3 A4 A5 A1 0.16084 A2 0.00277 0.14976 A3 0.00129 -0.00701 0.15805 A4 0.00277 -0.01024 -0.00701 0.14976 A5 0.00129 -0.00701 -0.00195 -0.00701 0.15805 A6 0.00084 0.00277 0.00129 0.00277 0.00129 D1 0.00393 0.00647 0.00081 0.00647 0.00081 D2 -0.00045 0.00143 -0.00091 0.00143 -0.00091 D3 -0.00045 0.00143 -0.00091 0.00143 -0.00091 D4 -0.00483 -0.00361 -0.00263 -0.00361 -0.00263 A6 D1 D2 D3 D4 A6 0.16084 D1 0.00393 0.00781 D2 -0.00045 0.00186 0.00326 D3 -0.00045 0.00186 0.00089 0.00326 D4 -0.00483 -0.00172 -0.00009 -0.00009 0.00392 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.01041 0.01802 0.14020 0.16000 Eigenvalues --- 0.16000 0.16187 0.35609 0.37219 0.37230 Eigenvalues --- 0.37230 0.44463 RFO step: Lambda=-5.63767470D-02 EMin= 3.99820172D-03 Quartic linear search produced a step of 0.06948. Iteration 1 RMS(Cart)= 0.11631070 RMS(Int)= 0.09902701 Iteration 2 RMS(Cart)= 0.05302603 RMS(Int)= 0.03087767 Iteration 3 RMS(Cart)= 0.01770439 RMS(Int)= 0.01849710 Iteration 4 RMS(Cart)= 0.00051677 RMS(Int)= 0.01848675 Iteration 5 RMS(Cart)= 0.00000666 RMS(Int)= 0.01848675 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.01848675 ClnCor: largest displacement from symmetrization is 1.28D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02604 0.00497 0.00035 0.00879 0.00914 2.03518 R2 2.05545 0.00637 0.00176 0.00767 0.00943 2.06488 R3 2.41665 0.09325 -0.02144 0.26950 0.24806 2.66472 R4 2.02604 0.00497 0.00035 0.00879 0.00914 2.03518 R5 2.05545 0.00637 0.00176 0.00767 0.00943 2.06488 A1 1.93630 -0.00558 -0.00130 0.03359 0.00303 1.93933 A2 2.20680 0.00349 0.01207 0.04135 0.02422 2.23102 A3 2.04064 0.01445 0.00434 0.09547 0.07061 2.11125 A4 2.20680 0.00349 0.01207 0.04135 0.02422 2.23102 A5 2.04064 0.01445 0.00434 0.09547 0.07061 2.11125 A6 1.93630 -0.00558 -0.00130 0.03359 0.00303 1.93933 D1 2.24992 0.03537 0.06266 0.55045 0.61451 2.86443 D2 -0.38259 0.00700 0.04001 0.13146 0.17146 -0.21113 D3 -0.38259 0.00700 0.04001 0.13146 0.17146 -0.21113 D4 -3.01511 -0.02137 0.01736 -0.28754 -0.27158 2.99650 Item Value Threshold Converged? Maximum Force 0.093249 0.000450 NO RMS Force 0.027247 0.000300 NO Maximum Displacement 0.277476 0.001800 NO RMS Displacement 0.171663 0.001200 NO Predicted change in Energy=-4.556533D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643804 -0.416704 -1.585566 2 1 0 -2.159220 -1.348984 -1.743888 3 1 0 -1.390296 0.059266 -2.535909 4 6 0 -1.241790 0.151838 -0.359374 5 1 0 -0.534503 0.948417 -0.201039 6 1 0 -1.606196 -0.245701 0.590961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076970 0.000000 3 H 1.092687 1.789332 0.000000 4 C 1.410106 2.238531 2.183558 0.000000 5 H 2.238531 3.209071 2.640944 1.076970 0.000000 6 H 2.183558 2.640944 3.149116 1.092687 1.789332 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.705053 -0.006199 2 1 0 0.842493 1.365555 0.111306 3 1 0 -0.934490 1.267265 -0.074113 4 6 0 0.000000 -0.705053 -0.006199 5 1 0 -0.842493 -1.365555 0.111306 6 1 0 0.934490 -1.267265 -0.074113 --------------------------------------------------------------------- Rotational constants (GHZ): 156.5910271 26.6505305 22.8502242 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.0961312375 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= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Ethene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.000000 0.000000 0.012186 Ang= 1.40 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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. Fock symm off for IB=2 I1= 1 I= 7 J= 2 Cut=1.00D-07 Err=1.58D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.368635453619E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.035738866 0.044783981 0.067014809 2 1 -0.003971291 0.005680543 0.009404129 3 1 0.001980419 -0.002738801 0.007457672 4 6 -0.030312571 -0.048621696 -0.067014438 5 1 -0.006678235 0.001851270 -0.009404857 6 1 0.003242811 -0.000955297 -0.007457315 ------------------------------------------------------------------- Cartesian Forces: Max 0.067014809 RMS 0.029772048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101800830 RMS 0.026944851 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= -1.36D-02 DEPred=-4.56D-02 R= 2.99D-01 Trust test= 2.99D-01 RLast= 7.64D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37265 R2 0.00007 0.37112 R3 0.01767 0.02979 0.61891 R4 0.00035 0.00007 0.01767 0.37265 R5 0.00007 -0.00118 0.02979 0.00007 0.37112 A1 -0.00260 -0.00336 -0.05104 -0.00260 -0.00336 A2 -0.00329 -0.00732 0.00369 -0.00329 -0.00732 A3 -0.00334 -0.00638 -0.01282 -0.00334 -0.00638 A4 -0.00329 -0.00732 0.00369 -0.00329 -0.00732 A5 -0.00334 -0.00638 -0.01282 -0.00334 -0.00638 A6 -0.00260 -0.00336 -0.05104 -0.00260 -0.00336 D1 0.00261 0.00472 0.04810 0.00261 0.00472 D2 0.00042 0.00099 0.00023 0.00042 0.00099 D3 0.00042 0.00099 0.00023 0.00042 0.00099 D4 -0.00176 -0.00273 -0.04764 -0.00176 -0.00273 A1 A2 A3 A4 A5 A1 0.16298 A2 -0.00024 0.14755 A3 -0.00223 -0.01316 0.14471 A4 -0.00024 -0.01245 -0.01316 0.14755 A5 -0.00223 -0.01316 -0.01529 -0.01316 0.14471 A6 0.00298 -0.00024 -0.00223 -0.00024 -0.00223 D1 -0.00078 0.01294 0.00829 0.01294 0.00829 D2 -0.00085 0.00265 0.00087 0.00265 0.00087 D3 -0.00085 0.00265 0.00087 0.00265 0.00087 D4 -0.00091 -0.00764 -0.00654 -0.00764 -0.00654 A6 D1 D2 D3 D4 A6 0.16298 D1 -0.00078 0.01818 D2 -0.00085 0.00276 0.00326 D3 -0.00085 0.00276 0.00089 0.00326 D4 -0.00091 -0.01030 -0.00097 -0.00097 0.01074 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00390 0.01975 0.14283 0.15847 Eigenvalues --- 0.16000 0.16000 0.36260 0.37225 0.37230 Eigenvalues --- 0.37230 0.64176 RFO step: Lambda=-1.16007699D-02 EMin= 2.48901451D-03 Quartic linear search produced a step of -0.33717. Iteration 1 RMS(Cart)= 0.08373589 RMS(Int)= 0.01495263 Iteration 2 RMS(Cart)= 0.01088085 RMS(Int)= 0.00341127 Iteration 3 RMS(Cart)= 0.00015501 RMS(Int)= 0.00340713 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00340713 ClnCor: largest displacement from symmetrization is 4.85D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03518 -0.00440 -0.00308 -0.00280 -0.00588 2.02930 R2 2.06488 -0.00722 -0.00318 -0.00697 -0.01015 2.05473 R3 2.66472 -0.10180 -0.08364 -0.10138 -0.18502 2.47970 R4 2.03518 -0.00440 -0.00308 -0.00280 -0.00588 2.02930 R5 2.06488 -0.00722 -0.00318 -0.00697 -0.01015 2.05473 A1 1.93933 0.00754 -0.00102 0.02601 0.03038 1.96971 A2 2.23102 -0.00958 -0.00817 -0.04179 -0.04458 2.18644 A3 2.11125 0.00215 -0.02381 0.03068 0.01225 2.12350 A4 2.23102 -0.00958 -0.00817 -0.04179 -0.04458 2.18644 A5 2.11125 0.00215 -0.02381 0.03068 0.01225 2.12350 A6 1.93933 0.00754 -0.00102 0.02601 0.03038 1.96971 D1 2.86443 0.00660 -0.20719 0.46059 0.25378 3.11822 D2 -0.21113 0.00400 -0.05781 0.14884 0.09103 -0.12009 D3 -0.21113 0.00400 -0.05781 0.14884 0.09103 -0.12009 D4 2.99650 0.00141 0.09157 -0.16290 -0.07172 2.92478 Item Value Threshold Converged? Maximum Force 0.101801 0.000450 NO RMS Force 0.026945 0.000300 NO Maximum Displacement 0.128517 0.001800 NO RMS Displacement 0.091210 0.001200 NO Predicted change in Energy=-1.305240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585553 -0.414849 -1.549090 2 1 0 -2.192889 -1.291342 -1.675886 3 1 0 -1.357632 0.080727 -2.489681 4 6 0 -1.224129 0.096294 -0.395845 5 1 0 -0.600063 0.960954 -0.269047 6 1 0 -1.615545 -0.283652 0.544735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073859 0.000000 3 H 1.087316 1.800691 0.000000 4 C 1.312199 2.121917 2.098145 0.000000 5 H 2.121917 3.096631 2.505978 1.073859 0.000000 6 H 2.098145 2.505978 3.067079 1.087316 1.800691 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.656100 0.011235 2 1 0 0.876639 1.276239 0.021481 3 1 0 -0.919990 1.226932 -0.088891 4 6 0 0.000000 -0.656100 0.011235 5 1 0 -0.876639 -1.276239 0.021481 6 1 0 0.919990 -1.226932 -0.088891 --------------------------------------------------------------------- Rotational constants (GHZ): 154.3497539 30.3206381 25.3913731 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5776827910 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= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Ethene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 0.000000 0.006684 Ang= 0.77 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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. Fock symm off for IB=2 I1= 1 I= 7 J= 2 Cut=1.00D-07 Err=5.81D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.268671902991E-01 A.U. after 10 cycles NFock= 9 Conv=0.17D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006112227 0.002423680 -0.023063704 2 1 -0.001986948 -0.003094637 0.000563117 3 1 0.004062431 -0.005039052 -0.001258362 4 6 -0.004323673 0.004957048 0.023062990 5 1 0.002255918 0.002904409 -0.000563098 6 1 0.006104499 -0.002151449 0.001259058 ------------------------------------------------------------------- Cartesian Forces: Max 0.023063704 RMS 0.008383109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024216962 RMS 0.007093913 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= -1.00D-02 DEPred=-1.31D-02 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 1.4270D+00 1.0681D+00 Trust test= 7.66D-01 RLast= 3.56D-01 DXMaxT set to 1.07D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37387 R2 0.00030 0.36998 R3 0.02958 0.02130 0.63723 R4 0.00157 0.00030 0.02958 0.37387 R5 0.00030 -0.00232 0.02130 0.00030 0.36998 A1 -0.00167 0.00002 -0.01299 -0.00167 0.00002 A2 -0.00198 -0.00665 0.02029 -0.00198 -0.00665 A3 -0.00088 -0.00283 0.03900 -0.00088 -0.00283 A4 -0.00198 -0.00665 0.02029 -0.00198 -0.00665 A5 -0.00088 -0.00283 0.03900 -0.00088 -0.00283 A6 -0.00167 0.00002 -0.01299 -0.00167 0.00002 D1 -0.00110 0.00077 -0.01729 -0.00110 0.00077 D2 0.00021 0.00096 -0.00175 0.00021 0.00096 D3 0.00021 0.00096 -0.00175 0.00021 0.00096 D4 0.00153 0.00115 0.01380 0.00153 0.00115 A1 A2 A3 A4 A5 A1 0.15501 A2 -0.00039 0.14881 A3 -0.00871 -0.01162 0.14164 A4 -0.00039 -0.01119 -0.01162 0.14881 A5 -0.00871 -0.01162 -0.01836 -0.01162 0.14164 A6 -0.00499 -0.00039 -0.00871 -0.00039 -0.00871 D1 0.00519 0.01012 0.00928 0.01012 0.00928 D2 -0.00102 0.00242 0.00044 0.00242 0.00044 D3 -0.00102 0.00242 0.00044 0.00242 0.00044 D4 -0.00724 -0.00527 -0.00840 -0.00527 -0.00840 A6 D1 D2 D3 D4 A6 0.15501 D1 0.00519 0.02052 D2 -0.00102 0.00341 0.00330 D3 -0.00102 0.00341 0.00093 0.00330 D4 -0.00724 -0.01134 -0.00155 -0.00155 0.01061 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00354 0.02568 0.14174 0.15427 Eigenvalues --- 0.16000 0.16000 0.36314 0.37133 0.37230 Eigenvalues --- 0.37230 0.65309 RFO step: Lambda=-7.00270169D-03 EMin= 2.64779472D-03 Quartic linear search produced a step of -0.14883. Iteration 1 RMS(Cart)= 0.08236142 RMS(Int)= 0.11106035 Iteration 2 RMS(Cart)= 0.06436845 RMS(Int)= 0.03521318 Iteration 3 RMS(Cart)= 0.02668853 RMS(Int)= 0.00413524 Iteration 4 RMS(Cart)= 0.00088806 RMS(Int)= 0.00401693 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00401693 ClnCor: largest displacement from symmetrization is 2.43D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02930 0.00358 0.00087 0.00388 0.00475 2.03405 R2 2.05473 -0.00036 0.00151 -0.00867 -0.00716 2.04757 R3 2.47970 0.02422 0.02754 -0.00040 0.02714 2.50684 R4 2.02930 0.00358 0.00087 0.00388 0.00475 2.03405 R5 2.05473 -0.00036 0.00151 -0.00867 -0.00716 2.04757 A1 1.96971 -0.00092 -0.00452 0.02053 0.00964 1.97935 A2 2.18644 -0.00293 0.00663 -0.03994 -0.03963 2.14682 A3 2.12350 0.00425 -0.00182 0.03460 0.02645 2.14995 A4 2.18644 -0.00293 0.00663 -0.03994 -0.03963 2.14682 A5 2.12350 0.00425 -0.00182 0.03460 0.02645 2.14995 A6 1.96971 -0.00092 -0.00452 0.02053 0.00964 1.97935 D1 3.11822 -0.00288 -0.03777 0.15209 0.11498 -3.04999 D2 -0.12009 0.00261 -0.01355 0.36117 0.34762 0.22752 D3 -0.12009 0.00261 -0.01355 0.36117 0.34762 0.22752 D4 2.92478 0.00810 0.01067 0.57025 0.58026 -2.77815 Item Value Threshold Converged? Maximum Force 0.024217 0.000450 NO RMS Force 0.007094 0.000300 NO Maximum Displacement 0.302661 0.001800 NO RMS Displacement 0.165791 0.001200 NO Predicted change in Energy=-5.507723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.637694 -0.365942 -1.562403 2 1 0 -2.289287 -1.215687 -1.671677 3 1 0 -1.202319 -0.034260 -2.497533 4 6 0 -1.287615 0.129163 -0.382540 5 1 0 -0.703511 1.026640 -0.273270 6 1 0 -1.455383 -0.391783 0.552609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076374 0.000000 3 H 1.083528 1.805356 0.000000 4 C 1.326560 2.115146 2.123012 0.000000 5 H 2.115146 3.081924 2.514291 1.076374 0.000000 6 H 2.123012 2.514291 3.081433 1.083528 1.805356 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663280 -0.015319 2 1 0 0.901741 1.249571 -0.056651 3 1 0 -0.891901 1.256312 0.148566 4 6 0 0.000000 -0.663280 -0.015319 5 1 0 -0.901741 -1.249571 -0.056651 6 1 0 0.891901 -1.256312 0.148566 --------------------------------------------------------------------- Rotational constants (GHZ): 153.2466280 29.8288569 25.1062267 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5192593551 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= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Ethene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000000 0.000000 0.007943 Ang= 0.91 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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. Fock symm off for IB=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=1.74D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.283341563937E-01 A.U. after 10 cycles NFock= 9 Conv=0.11D-08 -V/T= 1.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006934713 -0.005253257 -0.001263311 2 1 -0.000745450 -0.003100313 -0.001146053 3 1 -0.007905721 0.005926310 -0.000618814 4 6 0.007263398 -0.004788272 0.001264282 5 1 0.002674733 0.001735840 0.001146184 6 1 -0.008221673 0.005479693 0.000617711 ------------------------------------------------------------------- Cartesian Forces: Max 0.008221673 RMS 0.004555442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012171444 RMS 0.004017244 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 6 5 DE= 1.47D-03 DEPred=-5.51D-03 R=-2.66D-01 Trust test=-2.66D-01 RLast= 7.73D-01 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37038 R2 0.00056 0.36998 R3 0.00829 0.02339 0.52380 R4 -0.00193 0.00056 0.00829 0.37038 R5 0.00056 -0.00232 0.02339 0.00056 0.36998 A1 0.00194 -0.00022 0.00971 0.00194 -0.00022 A2 0.00348 -0.00714 0.05083 0.00348 -0.00714 A3 -0.00235 -0.00263 0.03284 -0.00235 -0.00263 A4 0.00348 -0.00714 0.05083 0.00348 -0.00714 A5 -0.00235 -0.00263 0.03284 -0.00235 -0.00263 A6 0.00194 -0.00022 0.00971 0.00194 -0.00022 D1 0.00123 0.00044 -0.00810 0.00123 0.00044 D2 -0.00025 0.00121 0.00245 -0.00025 0.00121 D3 -0.00025 0.00121 0.00245 -0.00025 0.00121 D4 -0.00173 0.00198 0.01299 -0.00173 0.00198 A1 A2 A3 A4 A5 A1 0.15130 A2 -0.00614 0.14074 A3 -0.00707 -0.00979 0.14151 A4 -0.00614 -0.01926 -0.00979 0.14074 A5 -0.00707 -0.00979 -0.01849 -0.00979 0.14151 A6 -0.00870 -0.00614 -0.00707 -0.00614 -0.00707 D1 0.00257 0.00731 0.00939 0.00731 0.00939 D2 -0.00024 0.00198 0.00146 0.00198 0.00146 D3 -0.00024 0.00198 0.00146 0.00198 0.00146 D4 -0.00304 -0.00335 -0.00647 -0.00335 -0.00647 A6 D1 D2 D3 D4 A6 0.15130 D1 0.00257 0.02051 D2 -0.00024 0.00154 0.00630 D3 -0.00024 0.00154 0.00393 0.00630 D4 -0.00304 -0.01506 0.00631 0.00631 0.03006 ITU= -1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58941. Iteration 1 RMS(Cart)= 0.07487184 RMS(Int)= 0.03382980 Iteration 2 RMS(Cart)= 0.02620641 RMS(Int)= 0.00140273 Iteration 3 RMS(Cart)= 0.00085447 RMS(Int)= 0.00104965 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00104965 ClnCor: largest displacement from symmetrization is 3.00D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03405 0.00302 -0.00280 0.00000 -0.00280 2.03125 R2 2.04757 -0.00083 0.00422 0.00000 0.00422 2.05179 R3 2.50684 0.00405 -0.01600 0.00000 -0.01600 2.49084 R4 2.03405 0.00302 -0.00280 0.00000 -0.00280 2.03125 R5 2.04757 -0.00083 0.00422 0.00000 0.00422 2.05179 A1 1.97935 -0.00105 -0.00568 0.00000 -0.00402 1.97533 A2 2.14682 0.00073 0.02336 0.00000 0.02502 2.17183 A3 2.14995 0.00111 -0.01559 0.00000 -0.01393 2.13602 A4 2.14682 0.00073 0.02336 0.00000 0.02502 2.17183 A5 2.14995 0.00111 -0.01559 0.00000 -0.01393 2.13602 A6 1.97935 -0.00105 -0.00568 0.00000 -0.00402 1.97533 D1 -3.04999 0.00268 -0.06777 0.00000 -0.06777 -3.11776 D2 0.22752 -0.00475 -0.20489 0.00000 -0.20489 0.02263 D3 0.22752 -0.00475 -0.20489 0.00000 -0.20489 0.02263 D4 -2.77815 -0.01217 -0.34201 0.00000 -0.34201 -3.12016 Item Value Threshold Converged? Maximum Force 0.012171 0.000450 NO RMS Force 0.004017 0.000300 NO Maximum Displacement 0.180693 0.001800 NO RMS Displacement 0.097098 0.001200 NO Predicted change in Energy=-1.388188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608219 -0.395440 -1.553924 2 1 0 -2.233664 -1.261496 -1.672907 3 1 0 -1.291156 0.035762 -2.498599 4 6 0 -1.249981 0.111199 -0.391014 5 1 0 -0.641787 0.989456 -0.272032 6 1 0 -1.551002 -0.331349 0.553662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074892 0.000000 3 H 1.085761 1.803599 0.000000 4 C 1.318096 2.120182 2.109337 0.000000 5 H 2.120182 3.092460 2.507750 1.074892 0.000000 6 H 2.109337 2.507750 3.085222 1.085761 1.803599 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.659048 0.000093 2 1 0 0.886454 1.266896 -0.010473 3 1 0 -0.916838 1.240587 0.009917 4 6 0 0.000000 -0.659048 0.000093 5 1 0 -0.886454 -1.266896 -0.010473 6 1 0 0.916838 -1.240587 0.009917 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1449325 30.1500854 25.2186819 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5513484813 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= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Ethene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002526 Ang= 0.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005424 Ang= -0.62 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) Virtual (A) (B) (A) (B) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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. Fock symm off for IB=2 I1= 1 I= 7 J= 2 Cut=1.00D-07 Err=1.51D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.253732822757E-01 A.U. after 7 cycles NFock= 6 Conv=0.92D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000176769 0.000293243 -0.014020653 2 1 -0.001396162 -0.002949460 -0.000118817 3 1 -0.001350633 -0.000979032 -0.000225980 4 6 -0.000218876 -0.000263463 0.014020650 5 1 0.002315801 0.002299051 0.000118880 6 1 0.000473101 0.001599661 0.000225920 ------------------------------------------------------------------- Cartesian Forces: Max 0.014020653 RMS 0.004832671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014769915 RMS 0.004122504 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37209 R2 0.00140 0.36931 R3 0.02831 0.02199 0.63802 R4 -0.00021 0.00140 0.02831 0.37209 R5 0.00140 -0.00299 0.02199 0.00140 0.36931 A1 0.00012 -0.00105 -0.01136 0.00012 -0.00105 A2 0.00350 -0.00976 0.02371 0.00350 -0.00976 A3 -0.00204 -0.00239 0.03799 -0.00204 -0.00239 A4 0.00350 -0.00976 0.02371 0.00350 -0.00976 A5 -0.00204 -0.00239 0.03799 -0.00204 -0.00239 A6 0.00012 -0.00105 -0.01136 0.00012 -0.00105 D1 -0.00022 0.00043 -0.01727 -0.00022 0.00043 D2 -0.00071 0.00121 -0.00141 -0.00071 0.00121 D3 -0.00071 0.00121 -0.00141 -0.00071 0.00121 D4 -0.00120 0.00200 0.01445 -0.00120 0.00200 A1 A2 A3 A4 A5 A1 0.15316 A2 -0.00597 0.13453 A3 -0.00738 -0.00995 0.14228 A4 -0.00597 -0.02547 -0.00995 0.13453 A5 -0.00738 -0.00995 -0.01772 -0.00995 0.14228 A6 -0.00684 -0.00597 -0.00738 -0.00597 -0.00738 D1 0.00418 0.00913 0.00870 0.00913 0.00870 D2 0.00007 0.00226 0.00199 0.00226 0.00199 D3 0.00007 0.00226 0.00199 0.00226 0.00199 D4 -0.00404 -0.00460 -0.00471 -0.00460 -0.00471 A6 D1 D2 D3 D4 A6 0.15316 D1 0.00418 0.02129 D2 0.00007 0.00176 0.00647 D3 0.00007 0.00176 0.00410 0.00647 D4 -0.00404 -0.01540 0.00644 0.00644 0.03065 ITU= 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01647 0.04218 0.13299 0.14541 Eigenvalues --- 0.16000 0.16000 0.36315 0.36752 0.37230 Eigenvalues --- 0.37230 0.65297 RFO step: Lambda=-5.02661433D-04 EMin= 2.36829157D-03 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.01325851 RMS(Int)= 0.00010927 Iteration 2 RMS(Cart)= 0.00009157 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000069 ClnCor: largest displacement from symmetrization is 5.57D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03125 0.00320 0.00000 0.00714 0.00714 2.03839 R2 2.05179 -0.00059 0.00000 -0.00310 -0.00311 2.04868 R3 2.49084 0.01477 0.00001 0.02185 0.02186 2.51270 R4 2.03125 0.00320 0.00000 0.00714 0.00714 2.03839 R5 2.05179 -0.00059 0.00000 -0.00310 -0.00311 2.04868 A1 1.97533 -0.00086 0.00000 -0.00166 -0.00166 1.97367 A2 2.17183 -0.00133 -0.00001 -0.01119 -0.01120 2.16063 A3 2.13602 0.00219 0.00001 0.01285 0.01286 2.14888 A4 2.17183 -0.00133 -0.00001 -0.01119 -0.01120 2.16063 A5 2.13602 0.00219 0.00001 0.01285 0.01286 2.14888 A6 1.97533 -0.00086 0.00000 -0.00166 -0.00166 1.97367 D1 -3.11776 -0.00052 0.00003 -0.01988 -0.01985 -3.13761 D2 0.02263 -0.00048 0.00008 -0.02183 -0.02175 0.00088 D3 0.02263 -0.00048 0.00008 -0.02183 -0.02175 0.00088 D4 -3.12016 -0.00043 0.00013 -0.02379 -0.02365 3.13937 Item Value Threshold Converged? Maximum Force 0.014770 0.000450 NO RMS Force 0.004123 0.000300 NO Maximum Displacement 0.019694 0.001800 NO RMS Displacement 0.013239 0.001200 NO Predicted change in Energy=-2.521189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606588 -0.394321 -1.561446 2 1 0 -2.227297 -1.268885 -1.677160 3 1 0 -1.301577 0.038603 -2.507414 4 6 0 -1.250494 0.109288 -0.383492 5 1 0 -0.632700 0.985914 -0.267779 6 1 0 -1.557154 -0.322469 0.562476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078671 0.000000 3 H 1.084117 1.804384 0.000000 4 C 1.329662 2.127694 2.125711 0.000000 5 H 2.127694 3.100518 2.522055 1.078671 0.000000 6 H 2.125711 2.522055 3.101598 1.084117 1.804384 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.664831 0.000349 2 1 0 0.896408 1.264814 -0.001436 3 1 0 -0.907960 1.257214 -0.000661 4 6 0 0.000000 -0.664831 0.000349 5 1 0 -0.896408 -1.264814 -0.001436 6 1 0 0.907960 -1.257214 -0.000661 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0158036 29.6958866 24.8957437 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4888947407 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= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Ethene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002744 Ang= 0.31 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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. Fock symm off for IB=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=9.32D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251358645194E-01 A.U. after 9 cycles NFock= 8 Conv=0.15D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002166108 0.003402143 0.001515612 2 1 -0.000550791 -0.000983061 0.000149331 3 1 -0.000346757 -0.000625176 0.000820450 4 6 -0.002485978 -0.003175917 -0.001515634 5 1 0.000743410 0.000846832 -0.000149318 6 1 0.000474009 0.000535178 -0.000820441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003402143 RMS 0.001528979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003220994 RMS 0.001036035 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -2.37D-04 DEPred=-2.52D-04 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 8.9813D-01 1.6667D-01 Trust test= 9.42D-01 RLast= 5.56D-02 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35915 R2 0.00779 0.36847 R3 0.00594 0.05585 0.82482 R4 -0.01315 0.00779 0.00594 0.35915 R5 0.00779 -0.00383 0.05585 0.00779 0.36847 A1 -0.00048 -0.00212 -0.02593 -0.00048 -0.00212 A2 0.00772 -0.01261 0.02297 0.00772 -0.01261 A3 -0.01285 0.00339 0.02371 -0.01285 0.00339 A4 0.00772 -0.01261 0.02297 0.00772 -0.01261 A5 -0.01285 0.00339 0.02371 -0.01285 0.00339 A6 -0.00048 -0.00212 -0.02593 -0.00048 -0.00212 D1 0.00217 -0.00087 -0.01458 0.00217 -0.00087 D2 -0.00050 0.00106 -0.00109 -0.00050 0.00106 D3 -0.00050 0.00106 -0.00109 -0.00050 0.00106 D4 -0.00317 0.00299 0.01240 -0.00317 0.00299 A1 A2 A3 A4 A5 A1 0.15392 A2 -0.00551 0.13336 A3 -0.00800 -0.00643 0.13324 A4 -0.00551 -0.02664 -0.00643 0.13336 A5 -0.00800 -0.00643 -0.02676 -0.00643 0.13324 A6 -0.00608 -0.00551 -0.00800 -0.00551 -0.00800 D1 0.00432 0.00830 0.01085 0.00830 0.01085 D2 0.00023 0.00220 0.00201 0.00220 0.00201 D3 0.00023 0.00220 0.00201 0.00220 0.00201 D4 -0.00387 -0.00390 -0.00683 -0.00390 -0.00683 A6 D1 D2 D3 D4 A6 0.15392 D1 0.00432 0.02088 D2 0.00023 0.00174 0.00653 D3 0.00023 0.00174 0.00416 0.00653 D4 -0.00387 -0.01504 0.00659 0.00659 0.03058 ITU= 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01662 0.04161 0.11326 0.14355 Eigenvalues --- 0.16000 0.16000 0.34060 0.36371 0.37230 Eigenvalues --- 0.37230 0.84312 RFO step: Lambda=-4.04727383D-05 EMin= 2.36853769D-03 Quartic linear search produced a step of -0.04553. Iteration 1 RMS(Cart)= 0.00296054 RMS(Int)= 0.00002519 Iteration 2 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 ClnCor: largest displacement from symmetrization is 3.08D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03839 0.00110 -0.00033 0.00446 0.00413 2.04253 R2 2.04868 -0.00106 0.00014 -0.00315 -0.00300 2.04568 R3 2.51270 -0.00322 -0.00100 -0.00294 -0.00394 2.50876 R4 2.03839 0.00110 -0.00033 0.00446 0.00413 2.04253 R5 2.04868 -0.00106 0.00014 -0.00315 -0.00300 2.04568 A1 1.97367 0.00003 0.00008 -0.00093 -0.00086 1.97281 A2 2.16063 -0.00051 0.00051 -0.00550 -0.00500 2.15563 A3 2.14888 0.00048 -0.00059 0.00645 0.00586 2.15474 A4 2.16063 -0.00051 0.00051 -0.00550 -0.00500 2.15563 A5 2.14888 0.00048 -0.00059 0.00645 0.00586 2.15474 A6 1.97367 0.00003 0.00008 -0.00093 -0.00086 1.97281 D1 -3.13761 -0.00019 0.00090 -0.01103 -0.01013 3.13545 D2 0.00088 -0.00002 0.00099 -0.00342 -0.00243 -0.00155 D3 0.00088 -0.00002 0.00099 -0.00342 -0.00243 -0.00155 D4 3.13937 0.00015 0.00108 0.00420 0.00528 -3.13854 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.006574 0.001800 NO RMS Displacement 0.002970 0.001200 NO Predicted change in Energy=-2.086500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606962 -0.390842 -1.561638 2 1 0 -2.225297 -1.269937 -1.676123 3 1 0 -1.301662 0.038355 -2.507391 4 6 0 -1.253899 0.108482 -0.383300 5 1 0 -0.631041 0.984379 -0.268815 6 1 0 -1.556948 -0.322306 0.562453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080858 0.000000 3 H 1.082527 1.804366 0.000000 4 C 1.327577 2.124864 2.125785 0.000000 5 H 2.124864 3.099050 2.521094 1.080858 0.000000 6 H 2.125785 2.521094 3.101481 1.082527 1.804366 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663788 -0.000518 2 1 0 0.901218 1.260489 0.002251 3 1 0 -0.903147 1.260603 0.000860 4 6 0 0.000000 -0.663788 -0.000518 5 1 0 -0.901218 -1.260489 0.002251 6 1 0 0.903147 -1.260603 0.000860 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0212215 29.7624491 24.9426750 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4962462969 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= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Ethene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001280 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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. Fock symm off for IB=2 I1= 1 I= 7 J= 2 Cut=1.00D-07 Err=2.75D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251138866417E-01 A.U. after 8 cycles NFock= 7 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000634228 0.000391912 -0.000027722 2 1 -0.000358918 -0.000190435 -0.000057780 3 1 -0.000207397 -0.000105427 0.000355983 4 6 -0.000158225 -0.000728562 0.000027755 5 1 0.000059973 0.000401862 0.000057760 6 1 0.000030340 0.000230650 -0.000355995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728562 RMS 0.000317260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411296 RMS 0.000234224 Search for a local minimum. Step number 9 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 6 5 7 8 9 DE= -2.20D-05 DEPred=-2.09D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.9813D-01 5.4504D-02 Trust test= 1.05D+00 RLast= 1.82D-02 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34126 R2 0.02498 0.35254 R3 0.02691 0.03333 0.79517 R4 -0.03104 0.02498 0.02691 0.34126 R5 0.02498 -0.01976 0.03333 0.02498 0.35254 A1 0.00486 -0.00620 -0.03081 0.00486 -0.00620 A2 0.01715 -0.02181 0.01713 0.01715 -0.02181 A3 -0.01296 0.00552 0.02167 -0.01296 0.00552 A4 0.01715 -0.02181 0.01713 0.01715 -0.02181 A5 -0.01296 0.00552 0.02167 -0.01296 0.00552 A6 0.00486 -0.00620 -0.03081 0.00486 -0.00620 D1 -0.00290 0.00188 -0.00327 -0.00290 0.00188 D2 -0.00125 0.00146 -0.00033 -0.00125 0.00146 D3 -0.00125 0.00146 -0.00033 -0.00125 0.00146 D4 0.00039 0.00105 0.00261 0.00039 0.00105 A1 A2 A3 A4 A5 A1 0.15204 A2 -0.00949 0.13060 A3 -0.00675 -0.00859 0.13774 A4 -0.00949 -0.02940 -0.00859 0.13060 A5 -0.00675 -0.00859 -0.02226 -0.00859 0.13774 A6 -0.00796 -0.00949 -0.00675 -0.00949 -0.00675 D1 0.00277 0.01090 0.00463 0.01090 0.00463 D2 0.00042 0.00285 0.00155 0.00285 0.00155 D3 0.00042 0.00285 0.00155 0.00285 0.00155 D4 -0.00194 -0.00519 -0.00152 -0.00519 -0.00152 A6 D1 D2 D3 D4 A6 0.15204 D1 0.00277 0.02672 D2 0.00042 0.00255 0.00654 D3 0.00042 0.00255 0.00417 0.00654 D4 -0.00194 -0.01924 0.00579 0.00579 0.03319 ITU= 1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01779 0.04884 0.10660 0.14286 Eigenvalues --- 0.16000 0.16000 0.29034 0.36505 0.37230 Eigenvalues --- 0.37230 0.80861 RFO step: Lambda=-5.95584105D-06 EMin= 2.36888298D-03 Quartic linear search produced a step of 0.05771. Iteration 1 RMS(Cart)= 0.00216794 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 ClnCor: largest displacement from symmetrization is 3.93D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04253 0.00037 0.00024 0.00155 0.00179 2.04432 R2 2.04568 -0.00041 -0.00017 -0.00154 -0.00171 2.04397 R3 2.50876 -0.00029 -0.00023 -0.00007 -0.00030 2.50846 R4 2.04253 0.00037 0.00024 0.00155 0.00179 2.04432 R5 2.04568 -0.00041 -0.00017 -0.00154 -0.00171 2.04397 A1 1.97281 -0.00002 -0.00005 0.00014 0.00008 1.97289 A2 2.15563 0.00002 -0.00029 -0.00075 -0.00104 2.15459 A3 2.15474 0.00000 0.00034 0.00063 0.00097 2.15570 A4 2.15563 0.00002 -0.00029 -0.00075 -0.00104 2.15459 A5 2.15474 0.00000 0.00034 0.00063 0.00097 2.15570 A6 1.97281 -0.00002 -0.00005 0.00014 0.00008 1.97289 D1 3.13545 0.00028 -0.00058 0.00974 0.00916 -3.13858 D2 -0.00155 0.00003 -0.00014 0.00347 0.00333 0.00178 D3 -0.00155 0.00003 -0.00014 0.00347 0.00333 0.00178 D4 -3.13854 -0.00022 0.00030 -0.00281 -0.00250 -3.14104 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000234 0.000300 YES Maximum Displacement 0.004176 0.001800 NO RMS Displacement 0.002171 0.001200 NO Predicted change in Energy=-3.045513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605239 -0.391441 -1.561811 2 1 0 -2.227507 -1.268948 -1.676130 3 1 0 -1.301210 0.037917 -2.506862 4 6 0 -1.252759 0.107057 -0.383127 5 1 0 -0.632711 0.986133 -0.268808 6 1 0 -1.556384 -0.322587 0.561924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081806 0.000000 3 H 1.081621 1.804450 0.000000 4 C 1.327418 2.124942 2.125412 0.000000 5 H 2.124942 3.099890 2.520890 1.081806 0.000000 6 H 2.125412 2.520890 3.100407 1.081621 1.804450 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663709 0.000139 2 1 0 0.902634 1.259993 -0.001220 3 1 0 -0.901815 1.260897 0.000387 4 6 0 0.000000 -0.663709 0.000139 5 1 0 -0.902634 -1.259993 -0.001220 6 1 0 0.901815 -1.260897 0.000387 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0077090 29.7687232 24.9466946 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4968808822 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= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Ethene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000280 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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. Fock symm off for IB=2 I1= 1 I= 7 J= 2 Cut=1.00D-07 Err=2.22D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251116741730E-01 A.U. after 8 cycles NFock= 7 Conv=0.70D-09 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000129762 -0.000047975 0.000138536 2 1 0.000097555 -0.000005576 -0.000049987 3 1 -0.000002681 0.000004230 0.000005145 4 6 0.000002015 0.000138323 -0.000138545 5 1 0.000037754 -0.000090120 0.000049997 6 1 -0.000004881 0.000001119 -0.000005145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138545 RMS 0.000074856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103935 RMS 0.000051781 Search for a local minimum. Step number 10 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 6 5 7 8 9 10 DE= -2.21D-06 DEPred=-3.05D-06 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.9813D-01 3.4036D-02 Trust test= 7.26D-01 RLast= 1.13D-02 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34021 R2 0.02940 0.34509 R3 0.03369 0.02390 0.79360 R4 -0.03209 0.02940 0.03369 0.34021 R5 0.02940 -0.02721 0.02390 0.02940 0.34509 A1 -0.00096 -0.00074 -0.02767 -0.00096 -0.00074 A2 0.00528 -0.01103 0.02508 0.00528 -0.01103 A3 -0.01954 0.01225 0.02663 -0.01954 0.01225 A4 0.00528 -0.01103 0.02508 0.00528 -0.01103 A5 -0.01954 0.01225 0.02663 -0.01954 0.01225 A6 -0.00096 -0.00074 -0.02767 -0.00096 -0.00074 D1 0.00165 -0.00066 -0.00292 0.00165 -0.00066 D2 0.00072 -0.00018 0.00007 0.00072 -0.00018 D3 0.00072 -0.00018 0.00007 0.00072 -0.00018 D4 -0.00020 0.00029 0.00305 -0.00020 0.00029 A1 A2 A3 A4 A5 A1 0.14931 A2 -0.00917 0.13626 A3 -0.01193 -0.01130 0.12924 A4 -0.00917 -0.02374 -0.01130 0.13626 A5 -0.01193 -0.01130 -0.03076 -0.01130 0.12924 A6 -0.01069 -0.00917 -0.01193 -0.00917 -0.01193 D1 0.00032 0.00290 0.00356 0.00290 0.00356 D2 -0.00073 0.00093 0.00072 0.00093 0.00072 D3 -0.00073 0.00093 0.00072 0.00093 0.00072 D4 -0.00178 -0.00104 -0.00212 -0.00104 -0.00212 A6 D1 D2 D3 D4 A6 0.14931 D1 0.00032 0.03205 D2 -0.00073 0.00440 0.00712 D3 -0.00073 0.00440 0.00475 0.00712 D4 -0.00178 -0.02089 0.00510 0.00510 0.03346 ITU= 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00237 0.02120 0.05349 0.11129 0.14191 Eigenvalues --- 0.16000 0.16000 0.27075 0.36521 0.37230 Eigenvalues --- 0.37230 0.80703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.43814938D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78536 0.21464 Iteration 1 RMS(Cart)= 0.00090341 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 6.88D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04432 -0.00005 -0.00038 0.00018 -0.00021 2.04411 R2 2.04397 0.00000 0.00037 -0.00027 0.00010 2.04407 R3 2.50846 -0.00006 0.00006 -0.00017 -0.00011 2.50835 R4 2.04432 -0.00005 -0.00038 0.00018 -0.00021 2.04411 R5 2.04397 0.00000 0.00037 -0.00027 0.00010 2.04407 A1 1.97289 -0.00003 -0.00002 -0.00029 -0.00031 1.97258 A2 2.15459 0.00008 0.00022 0.00046 0.00068 2.15527 A3 2.15570 -0.00004 -0.00021 -0.00016 -0.00037 2.15533 A4 2.15459 0.00008 0.00022 0.00046 0.00068 2.15527 A5 2.15570 -0.00004 -0.00021 -0.00016 -0.00037 2.15533 A6 1.97289 -0.00003 -0.00002 -0.00029 -0.00031 1.97258 D1 -3.13858 -0.00010 -0.00197 -0.00115 -0.00311 3.14149 D2 0.00178 -0.00004 -0.00071 -0.00111 -0.00183 -0.00004 D3 0.00178 -0.00004 -0.00071 -0.00111 -0.00183 -0.00004 D4 -3.14104 0.00003 0.00054 -0.00108 -0.00054 -3.14158 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001608 0.001800 YES RMS Displacement 0.000903 0.001200 YES Predicted change in Energy=-3.142434D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3274 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0818 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0383 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4489 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 123.5128 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4489 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 123.5128 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0383 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.1726 -DE/DX = -0.0001 ! ! D2 D(2,1,4,6) 0.102 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.102 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.9685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605239 -0.391441 -1.561811 2 1 0 -2.227507 -1.268948 -1.676130 3 1 0 -1.301210 0.037917 -2.506862 4 6 0 -1.252759 0.107057 -0.383127 5 1 0 -0.632711 0.986133 -0.268808 6 1 0 -1.556384 -0.322587 0.561924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081806 0.000000 3 H 1.081621 1.804450 0.000000 4 C 1.327418 2.124942 2.125412 0.000000 5 H 2.124942 3.099890 2.520890 1.081806 0.000000 6 H 2.125412 2.520890 3.100407 1.081621 1.804450 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663709 0.000139 2 1 0 0.902634 1.259993 -0.001220 3 1 0 -0.901815 1.260897 0.000387 4 6 0 0.000000 -0.663709 0.000139 5 1 0 -0.902634 -1.259993 -0.001220 6 1 0 0.901815 -1.260897 0.000387 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0077090 29.7687232 24.9466946 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98714 -0.75692 -0.58862 -0.53145 -0.44266 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04254 0.20069 0.21091 0.23161 0.23859 Alpha virt. eigenvalues -- 0.23908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286430 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856805 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856765 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286430 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856805 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856765 Mulliken charges: 1 1 C -0.286430 2 H 0.143195 3 H 0.143235 4 C -0.286430 5 H 0.143195 6 H 0.143235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 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= 2.749688088222D+01 E-N=-4.056030208675D+01 KE=-6.985147964024D+00 Symmetry A KE=-4.398227215539D+00 Symmetry B KE=-2.586920748485D+00 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C2H4|SJ1815|11-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Ethene opt +freq PM6||0,1|C,-1.6052387258,-0.3914413007,-1.5618109814|H,-2.227506 8083,-1.2689477261,-1.6761298655|H,-1.3012095341,0.0379170224,-2.50686 20418|C,-1.2527592724,0.107057202,-0.3831271935|H,-0.632710566,0.98613 32679,-0.2688084612|H,-1.556383913,-0.3225872374,0.5619238946||Version =EM64W-G09RevD.01|State=1-A|HF=0.0251117|RMSD=6.986e-010|RMSF=7.486e-0 05|Dipole=-0.0006086,0.0004304,0.|PG=C02 [X(C2H4)]||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 2 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 15:20:04 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Ethene opt+freq PM6.chk" ------------------- Ethene opt+freq PM6 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6052387258,-0.3914413007,-1.5618109814 H,0,-2.2275068083,-1.2689477261,-1.6761298655 H,0,-1.3012095341,0.0379170224,-2.5068620418 C,0,-1.2527592724,0.107057202,-0.3831271935 H,0,-0.632710566,0.9861332679,-0.2688084612 H,0,-1.556383913,-0.3225872374,0.5619238946 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0816 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3274 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0818 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0383 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4489 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.5128 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4489 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.5128 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0383 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.8274 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.102 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.102 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9685 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 -1.605239 -0.391441 -1.561811 2 1 0 -2.227507 -1.268948 -1.676130 3 1 0 -1.301210 0.037917 -2.506862 4 6 0 -1.252759 0.107057 -0.383127 5 1 0 -0.632711 0.986133 -0.268808 6 1 0 -1.556384 -0.322587 0.561924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081806 0.000000 3 H 1.081621 1.804450 0.000000 4 C 1.327418 2.124942 2.125412 0.000000 5 H 2.124942 3.099890 2.520890 1.081806 0.000000 6 H 2.125412 2.520890 3.100407 1.081621 1.804450 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663709 0.000139 2 1 0 0.902634 1.259993 -0.001220 3 1 0 -0.901815 1.260897 0.000387 4 6 0 0.000000 -0.663709 0.000139 5 1 0 -0.902634 -1.259993 -0.001220 6 1 0 0.901815 -1.260897 0.000387 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0077090 29.7687232 24.9466946 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4968808822 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= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Ethene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884447. 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) = 0.251116741729E-01 A.U. after 2 cycles NFock= 1 Conv=0.81D-10 -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=867423. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=5.41D-01 Max=2.88D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=4.94D-02 Max=1.77D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=8.34D-03 Max=2.84D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=7.37D-04 Max=4.25D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 11 RMS=4.47D-05 Max=2.00D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 10 RMS=5.17D-06 Max=2.23D-05 NDo= 12 LinEq1: Iter= 6 NonCon= 6 RMS=1.86D-07 Max=9.50D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.69D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.74 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) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98714 -0.75692 -0.58862 -0.53145 -0.44266 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04254 0.20069 0.21091 0.23161 0.23859 Alpha virt. eigenvalues -- 0.23908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286430 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856805 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856765 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286430 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856805 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856765 Mulliken charges: 1 1 C -0.286430 2 H 0.143195 3 H 0.143235 4 C -0.286430 5 H 0.143195 6 H 0.143235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.339235 2 H 0.169559 3 H 0.169676 4 C -0.339235 5 H 0.169559 6 H 0.169676 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 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= 2.749688088222D+01 E-N=-4.056030208636D+01 KE=-6.985147964108D+00 Symmetry A KE=-4.398227215555D+00 Symmetry B KE=-2.586920748553D+00 Exact polarizability: 11.802 0.000 28.981 0.000 0.000 3.424 Approx polarizability: 7.623 0.001 20.770 0.000 0.000 2.129 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0111 -0.0009 -0.0002 5.7738 11.1587 23.5032 Low frequencies --- 837.9109 869.0963 1048.8507 Diagonal vibrational polarizability: 1.2554101 0.8705073 3.3584748 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 B A B Frequencies -- 837.9108 869.0963 1048.8504 Red. masses -- 1.0540 1.0078 1.5400 Frc consts -- 0.4360 0.4485 0.9982 IR Inten -- 22.5113 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 A A A Frequencies -- 1067.8772 1131.4700 1323.7977 Red. masses -- 1.1607 1.5963 1.0103 Frc consts -- 0.7799 1.2041 1.0431 IR Inten -- 142.3152 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.16 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.50 -0.19 0.45 0.00 -0.27 0.42 0.00 3 1 0.00 0.00 0.50 -0.19 -0.45 0.00 0.27 0.42 0.00 4 6 0.00 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.50 0.19 -0.45 0.00 0.27 -0.42 0.00 6 1 0.00 0.00 0.50 0.19 0.45 0.00 -0.27 -0.42 0.00 7 8 9 B A A Frequencies -- 1333.7576 1777.4730 2708.9682 Red. masses -- 1.1038 7.6157 1.0829 Frc consts -- 1.1569 14.1765 4.6821 IR Inten -- 26.2316 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 0.00 2 1 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 0.00 3 1 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 0.00 4 6 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 0.00 5 1 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 0.00 6 1 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 0.00 10 11 12 B A B Frequencies -- 2742.8971 2783.5134 2788.4439 Red. masses -- 1.1050 1.0563 1.0551 Frc consts -- 4.8982 4.8221 4.8335 IR Inten -- 109.7449 0.0000 136.8588 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 2 1 -0.40 -0.30 0.00 -0.42 -0.27 0.00 0.41 0.27 0.00 3 1 -0.39 0.30 0.00 0.42 -0.27 0.00 -0.42 0.28 0.00 4 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 5 1 -0.40 -0.30 0.00 0.42 0.27 0.00 0.41 0.27 0.00 6 1 -0.39 0.30 0.00 -0.42 0.27 0.00 -0.42 0.28 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 -- 11.71851 60.62542 72.34390 X 0.00003 1.00000 0.00000 Y 1.00000 -0.00003 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.39120 1.42867 1.19725 Rotational constants (GHZ): 154.00771 29.76872 24.94669 Zero-point vibrational energy 122103.2 (Joules/Mol) 29.18336 (Kcal/Mol) Vibrational temperatures: 1205.57 1250.43 1509.06 1536.44 1627.93 (Kelvin) 1904.65 1918.98 2557.38 3897.60 3946.41 4004.85 4011.94 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049570 Thermal correction to Enthalpy= 0.050514 Thermal correction to Gibbs Free Energy= 0.024990 Sum of electronic and zero-point Energies= 0.071618 Sum of electronic and thermal Energies= 0.074682 Sum of electronic and thermal Enthalpies= 0.075626 Sum of electronic and thermal Free Energies= 0.050101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.284 53.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.203 Vibrational 29.328 2.322 0.591 Q Log10(Q) Ln(Q) Total Bot 0.320334D-11 -11.494396 -26.466826 Total V=0 0.789092D+10 9.897128 22.788979 Vib (Bot) 0.427959D-21 -21.368597 -49.203014 Vib (V=0) 0.105421D+01 0.022927 0.052791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.128316D+04 3.108281 7.157081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129762 -0.000047975 0.000138536 2 1 0.000097555 -0.000005576 -0.000049987 3 1 -0.000002681 0.000004230 0.000005145 4 6 0.000002015 0.000138323 -0.000138544 5 1 0.000037754 -0.000090120 0.000049997 6 1 -0.000004881 0.000001118 -0.000005145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138544 RMS 0.000074856 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103935 RMS 0.000051781 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 0.27144 R2 0.01306 0.27153 R3 0.03152 0.03150 0.78755 R4 0.00117 0.00098 0.03152 0.27144 R5 0.00098 0.00117 0.03150 0.01306 0.27153 A1 0.00214 0.00214 -0.03312 -0.00064 -0.00064 A2 0.01857 -0.02068 0.01658 0.00207 -0.00143 A3 -0.02070 0.01854 0.01654 -0.00143 0.00207 A4 0.00207 -0.00143 0.01658 0.01857 -0.02068 A5 -0.00143 0.00207 0.01654 -0.02070 0.01854 A6 -0.00064 -0.00064 -0.03312 0.00214 0.00214 D1 0.00000 -0.00001 -0.00005 0.00000 -0.00001 D2 0.00000 -0.00001 -0.00002 0.00000 0.00001 D3 0.00000 0.00001 -0.00002 0.00000 -0.00001 D4 0.00000 0.00001 0.00002 0.00000 0.00001 A1 A2 A3 A4 A5 A1 0.05945 A2 -0.02975 0.07330 A3 -0.02970 -0.04355 0.07324 A4 -0.00138 0.00342 -0.00204 0.07330 A5 -0.00138 -0.00204 0.00342 -0.04355 0.07324 A6 0.00276 -0.00138 -0.00138 -0.02975 -0.02970 D1 0.00002 -0.00005 0.00000 -0.00005 0.00000 D2 0.00002 -0.00004 0.00001 0.00003 0.00001 D3 -0.00002 0.00003 0.00001 -0.00004 0.00001 D4 -0.00002 0.00003 0.00001 0.00003 0.00001 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00002 0.03230 D2 -0.00002 0.00524 0.02421 D3 0.00002 0.00524 -0.01375 0.02421 D4 -0.00002 -0.02183 0.00522 0.00522 0.03228 ITU= 0 Eigenvalues --- 0.02092 0.03797 0.05412 0.08491 0.08829 Eigenvalues --- 0.10312 0.10998 0.26647 0.27091 0.27938 Eigenvalues --- 0.28251 0.79990 Angle between quadratic step and forces= 40.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089242 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 3.72D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04432 -0.00005 0.00000 -0.00025 -0.00025 2.04407 R2 2.04397 0.00000 0.00000 0.00010 0.00010 2.04407 R3 2.50846 -0.00006 0.00000 -0.00011 -0.00011 2.50835 R4 2.04432 -0.00005 0.00000 -0.00025 -0.00025 2.04407 R5 2.04397 0.00000 0.00000 0.00010 0.00010 2.04407 A1 1.97289 -0.00003 0.00000 -0.00041 -0.00041 1.97248 A2 2.15459 0.00008 0.00000 0.00076 0.00076 2.15535 A3 2.15570 -0.00004 0.00000 -0.00035 -0.00035 2.15535 A4 2.15459 0.00008 0.00000 0.00076 0.00076 2.15535 A5 2.15570 -0.00004 0.00000 -0.00035 -0.00035 2.15535 A6 1.97289 -0.00003 0.00000 -0.00041 -0.00041 1.97248 D1 -3.13858 -0.00010 0.00000 -0.00301 -0.00301 -3.14159 D2 0.00178 -0.00004 0.00000 -0.00178 -0.00178 0.00000 D3 0.00178 -0.00004 0.00000 -0.00178 -0.00178 0.00000 D4 -3.14104 0.00003 0.00000 -0.00055 -0.00055 3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001544 0.001800 YES RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-3.177508D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3274 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0818 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0383 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4489 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 123.5128 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4489 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 123.5128 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0383 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8274 -DE/DX = -0.0001 ! ! D2 D(2,1,4,6) 0.102 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.102 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C2H4|SJ1815|11-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ethen e opt+freq PM6||0,1|C,-1.6052387258,-0.3914413007,-1.5618109814|H,-2.2 275068083,-1.2689477261,-1.6761298655|H,-1.3012095341,0.0379170224,-2. 5068620418|C,-1.2527592724,0.107057202,-0.3831271935|H,-0.632710566,0. 9861332679,-0.2688084612|H,-1.556383913,-0.3225872374,0.5619238946||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0251117|RMSD=8.060e-011|RMSF=7.4 86e-005|ZeroPoint=0.0465066|Thermal=0.0495703|Dipole=-0.0006086,0.0004 304,0.|DipoleDeriv=-0.3479066,0.0099091,0.0023552,0.0098369,-0.3410122 ,0.0029751,0.0022358,0.0032047,-0.3287868,0.1929767,0.0219221,0.042355 7,0.021913,0.2084006,0.0598522,0.0018617,0.0026747,0.1072994,0.1549591 ,-0.0317819,-0.0446562,-0.0317787,0.1325828,-0.0628665,-0.0041609,-0.0 058351,0.2214868,-0.3479806,0.0098107,0.0020181,0.0098829,-0.3409382,0 .0032136,0.0022744,0.0031774,-0.3287868,0.1929148,0.021895,0.0423279,0 .0218963,0.2084625,0.0598718,0.001908,0.0026419,0.1072994,0.1550371,-0 .0317551,-0.0444013,-0.0317505,0.1325048,-0.0630469,-0.0041195,-0.0058 644,0.2214869|Polar=7.4288055,5.6625414,11.4313273,4.0500559,5.7286529 ,25.3469168|HyperPolar=-0.0151264,-0.0058798,-0.0016993,0.0177797,-0.0 000392,-0.0000129,0.0000366,0.0108252,-0.007656,0.0000022|PG=C02 [X(C2 H4)]|NImag=0||0.25985665,0.18129061,0.38755638,0.11282005,0.15958838,0 .79227156,-0.10349098,-0.08468843,-0.01084364,0.10471228,-0.08467108,- 0.16286740,-0.01524202,0.11519876,0.18557546,-0.00904152,-0.01272840,- 0.03720103,0.01825568,0.02575619,0.05023461,-0.05651922,-0.01851280,0. 04813419,-0.00035480,-0.01268967,0.01118763,0.04624899,-0.01851589,-0. 06956562,0.06795856,-0.01268866,-0.00927952,0.01580568,0.03277156,0.06 931432,0.04632758,0.06542780,-0.17752456,0.00349945,0.00493494,-0.0003 4760,-0.05295815,-0.07477460,0.22498171,-0.10220546,-0.06389393,-0.135 01143,-0.00457146,-0.01521133,-0.01923823,0.00688101,0.00099832,0.0041 4794,0.25946494,-0.06389920,-0.14738855,-0.19095812,-0.01521247,-0.015 28210,-0.02718531,0.00099048,0.00759677,0.00585254,0.18115220,0.387948 09,-0.13502567,-0.19094804,-0.52295930,-0.00984306,-0.01394072,-0.0101 4061,-0.00524764,-0.00741207,-0.04444612,0.11282361,0.15958584,0.79227 156,-0.00453366,-0.01519707,-0.00986348,0.00634701,-0.00514202,-0.0006 8666,-0.00264302,0.00251503,-0.00037883,-0.10307459,-0.08452411,-0.010 75913,0.10422247,-0.01520002,-0.01531990,-0.01392629,-0.00511693,0.002 72189,-0.00097471,0.00250739,-0.00086733,-0.00053572,-0.08454112,-0.16 328380,-0.01530176,0.11502568,0.18606528,-0.01922130,-0.02719728,-0.01 014061,-0.00068913,-0.00097297,-0.00240786,-0.00047648,-0.00067373,-0. 00013751,-0.00898950,-0.01276516,-0.03720102,0.01820017,0.02579541,0.0 5023460,0.00689269,0.00100154,-0.00523569,-0.00264202,0.00251537,-0.00 047689,0.00638701,-0.00508034,-0.00063800,-0.05649440,-0.01850695,0.04 805189,-0.00031822,-0.01267499,0.01117624,0.04617491,0.00099552,0.0075 8509,-0.00742052,0.00250775,-0.00086832,-0.00067344,-0.00506695,0.0028 0136,-0.00090496,-0.01850420,-0.06959043,0.06801676,-0.01267748,-0.009 31610,0.01581374,0.03274540,0.06938839,0.00414087,0.00585754,-0.044446 12,-0.00037930,-0.00053539,-0.00013751,-0.00063956,-0.00090385,-0.0025 2588,0.04626760,0.06547021,-0.17752457,0.00348795,0.00494308,-0.000347 60,-0.05287757,-0.07483160,0.22498172||0.00012976,0.00004797,-0.000138 54,-0.00009755,0.00000558,0.00004999,0.00000268,-0.00000423,-0.0000051 4,-0.00000202,-0.00013832,0.00013854,-0.00003775,0.00009012,-0.0000500 0,0.00000488,-0.00000112,0.00000515|||@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 15:20:21 2017.