Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12100. 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 06-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1 \Ethene.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.49802 0.67812 -0.2531 C -1.49755 -0.67892 -0.25317 H -1.95686 -1.2545 0.54024 H -1.95781 1.25325 0.54039 H -1.28114 1.25004 -1.14685 H -1.28023 -1.25057 -1.14699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.357 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0825 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0825 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.1054 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.8683 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 114.1678 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1098 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.8666 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 114.1668 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0042 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 163.5736 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -163.5748 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0031 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.498015 0.678122 -0.253102 2 6 0 -1.497550 -0.678917 -0.253171 3 1 0 -1.956857 -1.254499 0.540240 4 1 0 -1.957809 1.253252 0.540393 5 1 0 -1.281139 1.250036 -1.146849 6 1 0 -1.280228 -1.250570 -1.146991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357039 0.000000 3 H 2.138914 1.082478 0.000000 4 H 1.082506 2.138892 2.507751 0.000000 5 H 1.083007 2.136903 3.094440 1.817877 0.000000 6 H 2.136895 1.083019 1.817853 3.094431 2.500606 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678521 -0.000362 -0.032805 2 6 0 -0.678518 -0.000369 -0.032788 3 1 0 -1.253896 -0.907813 0.098526 4 1 0 1.253856 -0.907858 0.098571 5 1 0 1.250312 0.910016 0.098239 6 1 0 -1.250294 0.910037 0.098226 --------------------------------------------------------------------- Rotational constants (GHZ): 149.0842241 28.9968993 24.4146665 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.3818375534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.307966413078E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0044 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867399. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 18 RMS=3.76D-02 Max=1.41D-01 NDo= 18 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=3.66D-03 Max=1.68D-02 NDo= 21 LinEq1: Iter= 2 NonCon= 18 RMS=2.87D-04 Max=1.14D-03 NDo= 21 LinEq1: Iter= 3 NonCon= 18 RMS=2.69D-05 Max=1.01D-04 NDo= 21 LinEq1: Iter= 4 NonCon= 18 RMS=2.45D-06 Max=8.17D-06 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=3.06D-07 Max=1.05D-06 NDo= 21 LinEq1: Iter= 6 NonCon= 16 RMS=4.22D-08 Max=1.06D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=4.44D-09 Max=1.20D-08 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.97686 -0.75359 -0.58670 -0.52676 -0.44662 Alpha occ. eigenvalues -- -0.38487 Alpha virt. eigenvalues -- 0.03620 0.20241 0.20690 0.22834 0.23667 Alpha virt. eigenvalues -- 0.23800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.285941 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.285943 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856965 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856963 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857093 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857095 Mulliken charges: 1 1 C -0.285941 2 C -0.285943 3 H 0.143035 4 H 0.143037 5 H 0.142907 6 H 0.142905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000003 APT charges: 1 1 C -0.285941 2 C -0.285943 3 H 0.143035 4 H 0.143037 5 H 0.142907 6 H 0.142905 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000003 2 C -0.000003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0035 Z= 0.4485 Tot= 0.4485 N-N= 2.738183755337D+01 E-N=-4.039415074471D+01 KE=-6.957160307451D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 21.850 0.000 7.649 0.000 0.002 2.390 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016958736 -0.036824909 -0.007012833 2 6 -0.016964791 0.036813688 -0.007025652 3 1 0.009023317 -0.000609336 0.002151156 4 1 0.009031488 0.000613743 0.002142495 5 1 0.007935549 0.000745374 0.004871187 6 1 0.007933173 -0.000738560 0.004873647 ------------------------------------------------------------------- Cartesian Forces: Max 0.036824909 RMS 0.014400440 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035465793 RMS 0.010963790 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 -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.67672 R2 0.02978 0.26908 R3 0.02986 0.01274 0.26886 R4 0.02978 0.00101 0.00118 0.26909 R5 0.02986 0.00118 0.00102 0.01274 0.26886 A1 0.01803 0.01835 -0.02003 -0.00129 0.00201 A2 0.01829 -0.01996 0.01844 0.00202 -0.00128 A3 -0.03298 0.00209 0.00207 -0.00065 -0.00064 A4 0.01803 -0.00129 0.00201 0.01835 -0.02003 A5 0.01829 0.00202 -0.00128 -0.01996 0.01844 A6 -0.03297 -0.00065 -0.00064 0.00209 0.00207 D1 0.00000 0.00083 0.00130 -0.00083 -0.00130 D2 0.00929 0.00109 0.00156 0.00155 0.00110 D3 -0.00929 -0.00155 -0.00110 -0.00109 -0.00156 D4 0.00000 -0.00129 -0.00084 0.00129 0.00084 A1 A2 A3 A4 A5 A1 0.07477 A2 -0.04070 0.07499 A3 -0.03075 -0.03099 0.05789 A4 -0.00233 0.00416 -0.00151 0.07477 A5 0.00417 -0.00229 -0.00155 -0.04071 0.07499 A6 -0.00151 -0.00155 0.00287 -0.03075 -0.03099 D1 0.00562 0.00269 -0.00357 -0.00561 -0.00269 D2 0.00677 0.00383 -0.00395 0.00385 0.00675 D3 -0.00385 -0.00675 0.00394 -0.00677 -0.00383 D4 -0.00269 -0.00561 0.00356 0.00269 0.00561 A6 D1 D2 D3 D4 A6 0.05789 D1 0.00356 0.02497 D2 -0.00394 0.00503 0.03320 D3 0.00395 0.00502 -0.02311 0.03320 D4 -0.00355 -0.01492 0.00506 0.00506 0.02505 ITU= 0 Eigenvalues --- 0.01979 0.03724 0.05172 0.08990 0.09472 Eigenvalues --- 0.10116 0.11056 0.26402 0.26828 0.27568 Eigenvalues --- 0.27966 0.69162 RFO step: Lambda=-9.94388949D-03 EMin= 1.97923245D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05322561 RMS(Int)= 0.01557452 Iteration 2 RMS(Cart)= 0.01085374 RMS(Int)= 0.00494331 Iteration 3 RMS(Cart)= 0.00019025 RMS(Int)= 0.00493942 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00493942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56443 -0.03547 0.00000 -0.06040 -0.06040 2.50403 R2 2.04564 -0.00194 0.00000 -0.00226 -0.00226 2.04338 R3 2.04659 -0.00204 0.00000 -0.00315 -0.00315 2.04344 R4 2.04559 -0.00193 0.00000 -0.00221 -0.00221 2.04338 R5 2.04661 -0.00204 0.00000 -0.00317 -0.00317 2.04344 A1 2.13114 0.00243 0.00000 0.02509 0.01728 2.14842 A2 2.12700 0.00285 0.00000 0.02902 0.02121 2.14822 A3 1.99260 -0.00159 0.00000 0.00086 -0.00696 1.98564 A4 2.13122 0.00243 0.00000 0.02502 0.01722 2.14843 A5 2.12697 0.00285 0.00000 0.02905 0.02124 2.14822 A6 1.99259 -0.00158 0.00000 0.00086 -0.00695 1.98563 D1 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00003 D2 2.85490 0.01575 0.00000 0.23790 0.23819 3.09309 D3 -2.85492 -0.01575 0.00000 -0.23790 -0.23819 -3.09311 D4 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 Item Value Threshold Converged? Maximum Force 0.035466 0.000450 NO RMS Force 0.010964 0.000300 NO Maximum Displacement 0.127090 0.001800 NO RMS Displacement 0.062629 0.001200 NO Predicted change in Energy=-5.560352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565268 0.662115 -0.281042 2 6 0 -1.564787 -0.662961 -0.281122 3 1 0 -1.922050 -1.253586 0.551198 4 1 0 -1.922983 1.252371 0.551346 5 1 0 -1.248714 1.252546 -1.129857 6 1 0 -1.247795 -1.253062 -1.130004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325076 0.000000 3 H 2.118921 1.081310 0.000000 4 H 1.081311 2.118916 2.505957 0.000000 5 H 1.081343 2.118825 3.091929 1.811376 0.000000 6 H 2.118827 1.081344 1.811369 3.091927 2.505609 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662539 -0.000019 -0.005494 2 6 0 -0.662537 -0.000019 -0.005489 3 1 0 -1.252982 -0.905626 0.016468 4 1 0 1.252975 -0.905632 0.016482 5 1 0 1.252804 0.905744 0.016473 6 1 0 -1.252805 0.905743 0.016471 --------------------------------------------------------------------- Rotational constants (GHZ): 152.7558457 29.9666669 25.0562414 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5165179281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 0.000000 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.252801042370E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002853831 0.002804950 -0.001156901 2 6 -0.002848224 -0.002808255 -0.001157383 3 1 0.001531310 -0.001057459 0.000314008 4 1 0.001531901 0.001059246 0.000313947 5 1 0.001319275 0.001063397 0.000843298 6 1 0.001319570 -0.001061879 0.000843033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853831 RMS 0.001649575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004927593 RMS 0.001737548 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= -5.52D-03 DEPred=-5.56D-03 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 5.0454D-01 1.0338D+00 Trust test= 9.92D-01 RLast= 3.45D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.72063 R2 0.03234 0.26922 R3 0.03247 0.01289 0.26902 R4 0.03233 0.00116 0.00133 0.26924 R5 0.03247 0.00133 0.00117 0.01289 0.26901 A1 0.01903 0.01840 -0.01998 -0.00124 0.00206 A2 0.01901 -0.01993 0.01848 0.00205 -0.00125 A3 -0.03851 0.00179 0.00175 -0.00095 -0.00096 A4 0.01903 -0.00124 0.00206 0.01840 -0.01998 A5 0.01900 0.00205 -0.00125 -0.01993 0.01848 A6 -0.03851 -0.00095 -0.00096 0.00179 0.00175 D1 0.00000 0.00083 0.00130 -0.00083 -0.00130 D2 0.00311 0.00070 0.00118 0.00116 0.00072 D3 -0.00311 -0.00116 -0.00072 -0.00070 -0.00118 D4 0.00000 -0.00129 -0.00084 0.00129 0.00084 A1 A2 A3 A4 A5 A1 0.07456 A2 -0.04094 0.07474 A3 -0.03039 -0.03057 0.05761 A4 -0.00255 0.00393 -0.00116 0.07455 A5 0.00393 -0.00255 -0.00113 -0.04094 0.07474 A6 -0.00116 -0.00113 0.00259 -0.03039 -0.03057 D1 0.00561 0.00269 -0.00356 -0.00561 -0.00269 D2 0.00595 0.00301 -0.00180 0.00303 0.00593 D3 -0.00303 -0.00593 0.00179 -0.00595 -0.00301 D4 -0.00269 -0.00561 0.00356 0.00269 0.00561 A6 D1 D2 D3 D4 A6 0.05761 D1 0.00356 0.02497 D2 -0.00179 0.00502 0.03214 D3 0.00180 0.00502 -0.02205 0.03214 D4 -0.00355 -0.01492 0.00506 0.00506 0.02505 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01979 0.03686 0.05168 0.08948 0.08973 Eigenvalues --- 0.10116 0.11056 0.26402 0.26828 0.27572 Eigenvalues --- 0.27966 0.73679 RFO step: Lambda=-1.82282524D-04 EMin= 1.97923222D-02 Quartic linear search produced a step of 0.11505. Iteration 1 RMS(Cart)= 0.01317630 RMS(Int)= 0.00075089 Iteration 2 RMS(Cart)= 0.00023192 RMS(Int)= 0.00071537 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00071537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50403 0.00493 -0.00695 0.01189 0.00494 2.50897 R2 2.04338 0.00031 -0.00026 0.00056 0.00030 2.04368 R3 2.04344 0.00030 -0.00036 0.00059 0.00023 2.04367 R4 2.04338 0.00031 -0.00025 0.00056 0.00030 2.04368 R5 2.04344 0.00030 -0.00036 0.00059 0.00023 2.04367 A1 2.14842 0.00075 0.00199 0.00399 0.00484 2.15327 A2 2.14822 0.00077 0.00244 0.00373 0.00504 2.15326 A3 1.98564 -0.00142 -0.00080 -0.00705 -0.00899 1.97666 A4 2.14843 0.00075 0.00198 0.00398 0.00483 2.15327 A5 2.14822 0.00077 0.00244 0.00373 0.00504 2.15326 A6 1.98563 -0.00142 -0.00080 -0.00705 -0.00898 1.97665 D1 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00000 D2 3.09309 0.00267 0.02740 0.01767 0.04508 3.13817 D3 -3.09311 -0.00267 -0.02740 -0.01766 -0.04507 -3.13817 D4 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.004928 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.023848 0.001800 NO RMS Displacement 0.013113 0.001200 NO Predicted change in Energy=-1.572750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577888 0.663417 -0.286156 2 6 0 -1.577399 -0.664274 -0.286235 3 1 0 -1.914796 -1.259353 0.551392 4 1 0 -1.915726 1.258146 0.551542 5 1 0 -1.243358 1.258483 -1.124937 6 1 0 -1.242430 -1.258995 -1.125085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327691 0.000000 3 H 2.124156 1.081469 0.000000 4 H 1.081469 2.124154 2.517499 0.000000 5 H 1.081465 2.124146 3.098452 1.806283 0.000000 6 H 2.124147 1.081465 1.806281 3.098452 2.517478 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663846 0.000000 -0.000387 2 6 0 -0.663845 0.000000 -0.000386 3 1 0 -1.258751 -0.903140 0.001158 4 1 0 1.258749 -0.903141 0.001160 5 1 0 1.258739 0.903142 0.001160 6 1 0 -1.258740 0.903142 0.001159 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6949921 29.7913896 24.9543921 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4988667323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251143726773E-01 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202192 -0.000571710 -0.000079553 2 6 -0.000202047 0.000570945 -0.000079308 3 1 0.000130238 -0.000270691 -0.000033054 4 1 0.000130222 0.000271168 -0.000032971 5 1 0.000071829 0.000272841 0.000112523 6 1 0.000071950 -0.000272553 0.000112363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571710 RMS 0.000248820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368173 RMS 0.000183438 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.66D-04 DEPred=-1.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 8.4853D-01 1.9779D-01 Trust test= 1.05D+00 RLast= 6.59D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.72566 R2 0.03159 0.26913 R3 0.03169 0.01280 0.26893 R4 0.03159 0.00107 0.00123 0.26915 R5 0.03169 0.00124 0.00108 0.01280 0.26892 A1 0.01505 0.01798 -0.02039 -0.00166 0.00165 A2 0.01504 -0.02036 0.01806 0.00162 -0.00167 A3 -0.03761 0.00213 0.00210 -0.00060 -0.00061 A4 0.01506 -0.00166 0.00165 0.01798 -0.02039 A5 0.01504 0.00162 -0.00167 -0.02036 0.01806 A6 -0.03761 -0.00060 -0.00061 0.00214 0.00210 D1 0.00000 0.00083 0.00130 -0.00083 -0.00130 D2 0.00403 -0.00002 0.00043 0.00044 -0.00003 D3 -0.00403 -0.00044 0.00003 0.00002 -0.00043 D4 0.00000 -0.00129 -0.00084 0.00129 0.00084 A1 A2 A3 A4 A5 A1 0.07280 A2 -0.04273 0.07291 A3 -0.02882 -0.02899 0.05675 A4 -0.00431 0.00214 0.00041 0.07280 A5 0.00214 -0.00437 0.00045 -0.04273 0.07291 A6 0.00041 0.00045 0.00173 -0.02882 -0.02899 D1 0.00561 0.00269 -0.00356 -0.00561 -0.00269 D2 0.00265 -0.00027 -0.00064 -0.00026 0.00265 D3 0.00027 -0.00265 0.00063 -0.00266 0.00027 D4 -0.00269 -0.00561 0.00355 0.00269 0.00561 A6 D1 D2 D3 D4 A6 0.05676 D1 0.00357 0.02497 D2 -0.00063 0.00502 0.03203 D3 0.00065 0.00503 -0.02194 0.03203 D4 -0.00355 -0.01492 0.00506 0.00506 0.02505 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01979 0.03670 0.05370 0.08035 0.08969 Eigenvalues --- 0.10116 0.11056 0.26402 0.26828 0.27593 Eigenvalues --- 0.27966 0.74007 RFO step: Lambda=-3.73721666D-06 EMin= 1.97923212D-02 Quartic linear search produced a step of 0.09857. Iteration 1 RMS(Cart)= 0.00237914 RMS(Int)= 0.00001751 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00001709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50897 -0.00003 0.00049 -0.00129 -0.00081 2.50817 R2 2.04368 0.00008 0.00003 0.00039 0.00042 2.04410 R3 2.04367 0.00009 0.00002 0.00040 0.00043 2.04410 R4 2.04368 0.00008 0.00003 0.00039 0.00042 2.04410 R5 2.04367 0.00009 0.00002 0.00040 0.00043 2.04410 A1 2.15327 0.00018 0.00048 0.00182 0.00227 2.15553 A2 2.15326 0.00018 0.00050 0.00180 0.00227 2.15553 A3 1.97666 -0.00037 -0.00089 -0.00362 -0.00453 1.97212 A4 2.15327 0.00018 0.00048 0.00182 0.00226 2.15553 A5 2.15326 0.00018 0.00050 0.00180 0.00227 2.15553 A6 1.97665 -0.00037 -0.00089 -0.00362 -0.00453 1.97212 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13817 0.00019 0.00444 -0.00115 0.00330 3.14147 D3 -3.13817 -0.00019 -0.00444 0.00115 -0.00330 -3.14147 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.003704 0.001800 NO RMS Displacement 0.002380 0.001200 NO Predicted change in Energy=-3.172495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578809 0.663203 -0.286525 2 6 0 -1.578320 -0.664062 -0.286604 3 1 0 -1.913902 -1.261308 0.550497 4 1 0 -1.914832 1.260102 0.550647 5 1 0 -1.243332 1.260443 -1.123672 6 1 0 -1.242402 -1.260955 -1.123822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327265 0.000000 3 H 2.125237 1.081691 0.000000 4 H 1.081691 2.125237 2.521409 0.000000 5 H 1.081691 2.125234 3.100280 1.803956 0.000000 6 H 2.125234 1.081691 1.803956 3.100280 2.521398 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663632 0.000000 -0.000014 2 6 0 -0.663632 0.000000 -0.000014 3 1 0 -1.260705 -0.901976 0.000043 4 1 0 1.260705 -0.901976 0.000043 5 1 0 1.260699 0.901979 0.000043 6 1 0 -1.260699 0.901979 0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0920951 29.7684233 24.9486881 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4974149102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251113808734E-01 A.U. after 7 cycles NFock= 6 Conv=0.89D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007529 0.000137078 -0.000003121 2 6 -0.000007310 -0.000137114 -0.000003090 3 1 0.000000246 0.000018006 0.000010147 4 1 0.000000277 -0.000017988 0.000010158 5 1 0.000007187 -0.000017682 -0.000007038 6 1 0.000007130 0.000017700 -0.000007056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137114 RMS 0.000046787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101408 RMS 0.000029009 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.99D-06 DEPred=-3.17D-06 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 9.21D-03 DXNew= 8.4853D-01 2.7616D-02 Trust test= 9.43D-01 RLast= 9.21D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.72710 R2 0.02963 0.26903 R3 0.02966 0.01270 0.26882 R4 0.02963 0.00097 0.00113 0.26905 R5 0.02966 0.00113 0.00097 0.01270 0.26881 A1 0.00754 0.01772 -0.02066 -0.00192 0.00138 A2 0.00758 -0.02062 0.01779 0.00137 -0.00193 A3 -0.03379 0.00187 0.00184 -0.00087 -0.00087 A4 0.00755 -0.00191 0.00138 0.01772 -0.02066 A5 0.00758 0.00137 -0.00193 -0.02061 0.01779 A6 -0.03379 -0.00087 -0.00087 0.00187 0.00184 D1 0.00000 0.00083 0.00130 -0.00083 -0.00130 D2 0.00472 0.00007 0.00052 0.00053 0.00006 D3 -0.00472 -0.00053 -0.00006 -0.00008 -0.00052 D4 0.00000 -0.00129 -0.00084 0.00129 0.00084 A1 A2 A3 A4 A5 A1 0.07279 A2 -0.04273 0.07293 A3 -0.02931 -0.02943 0.05915 A4 -0.00431 0.00214 -0.00007 0.07279 A5 0.00214 -0.00436 0.00000 -0.04273 0.07293 A6 -0.00007 0.00000 0.00413 -0.02931 -0.02944 D1 0.00561 0.00269 -0.00356 -0.00561 -0.00269 D2 0.00282 -0.00016 -0.00048 -0.00009 0.00276 D3 0.00010 -0.00276 0.00047 -0.00283 0.00016 D4 -0.00269 -0.00561 0.00355 0.00269 0.00561 A6 D1 D2 D3 D4 A6 0.05915 D1 0.00357 0.02497 D2 -0.00047 0.00502 0.03024 D3 0.00048 0.00503 -0.02015 0.03024 D4 -0.00356 -0.01492 0.00507 0.00506 0.02505 ITU= 1 1 1 0 Eigenvalues --- 0.01979 0.03668 0.05016 0.08701 0.08968 Eigenvalues --- 0.10116 0.11056 0.26402 0.26828 0.27639 Eigenvalues --- 0.27966 0.73837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.19373013D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93969 0.06031 Iteration 1 RMS(Cart)= 0.00015953 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50817 0.00010 0.00005 0.00014 0.00018 2.50835 R2 2.04410 0.00000 -0.00003 0.00000 -0.00003 2.04407 R3 2.04410 0.00000 -0.00003 0.00000 -0.00003 2.04407 R4 2.04410 0.00000 -0.00003 0.00000 -0.00003 2.04407 R5 2.04410 0.00000 -0.00003 0.00000 -0.00003 2.04407 A1 2.15553 -0.00001 -0.00014 -0.00005 -0.00018 2.15535 A2 2.15553 -0.00001 -0.00014 -0.00004 -0.00018 2.15535 A3 1.97212 0.00003 0.00027 0.00009 0.00036 1.97249 A4 2.15553 -0.00001 -0.00014 -0.00005 -0.00018 2.15535 A5 2.15553 -0.00001 -0.00014 -0.00004 -0.00018 2.15535 A6 1.97212 0.00003 0.00027 0.00009 0.00036 1.97249 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14147 0.00001 -0.00020 0.00034 0.00015 -3.14157 D3 -3.14147 -0.00001 0.00020 -0.00034 -0.00015 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-2.520327D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3273 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,4) 123.503 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.5026 -DE/DX = 0.0 ! ! A3 A(4,1,5) 112.9944 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.503 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.5026 -DE/DX = 0.0 ! ! A6 A(3,2,6) 112.9944 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -180.0072 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 180.0073 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578809 0.663203 -0.286525 2 6 0 -1.578320 -0.664062 -0.286604 3 1 0 -1.913902 -1.261308 0.550497 4 1 0 -1.914832 1.260102 0.550647 5 1 0 -1.243332 1.260443 -1.123672 6 1 0 -1.242402 -1.260955 -1.123822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327265 0.000000 3 H 2.125237 1.081691 0.000000 4 H 1.081691 2.125237 2.521409 0.000000 5 H 1.081691 2.125234 3.100280 1.803956 0.000000 6 H 2.125234 1.081691 1.803956 3.100280 2.521398 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663632 0.000000 -0.000014 2 6 0 -0.663632 0.000000 -0.000014 3 1 0 -1.260705 -0.901976 0.000043 4 1 0 1.260705 -0.901976 0.000043 5 1 0 1.260699 0.901979 0.000043 6 1 0 -1.260699 0.901979 0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0920951 29.7684233 24.9486881 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98718 -0.75700 -0.58856 -0.53154 -0.44260 Alpha occ. eigenvalues -- -0.39229 Alpha virt. eigenvalues -- 0.04257 0.20066 0.21096 0.23162 0.23858 Alpha virt. eigenvalues -- 0.23912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286409 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856795 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856795 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856795 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856795 Mulliken charges: 1 1 C -0.286409 2 C -0.286409 3 H 0.143205 4 H 0.143205 5 H 0.143205 6 H 0.143205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 N-N= 2.749741491017D+01 E-N=-4.056094440608D+01 KE=-6.985303128293D+00 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C2H4|KH1015|06-Mar-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-1.5788094734,0.6632030729,-0.2865251072|C,-1. 5783201195,-0.6640616473,-0.2866041105|H,-1.9139023457,-1.2613075066,0 .5504966119|H,-1.9148324936,1.2601015261,0.5506465458|H,-1.243332017,1 .2604434362,-1.1236721174|H,-1.2424015508,-1.2609548812,-1.1238218226| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0251114|RMSD=8.915e-009|RMSF= 4.679e-005|Dipole=-0.0000705,0.,-0.0000302|PG=C01 [X(C2H4)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 16:59:03 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Ethene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5788094734,0.6632030729,-0.2865251072 C,0,-1.5783201195,-0.6640616473,-0.2866041105 H,0,-1.9139023457,-1.2613075066,0.5504966119 H,0,-1.9148324936,1.2601015261,0.5506465458 H,0,-1.243332017,1.2604434362,-1.1236721174 H,0,-1.2424015508,-1.2609548812,-1.1238218226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3273 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0817 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 123.503 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.5026 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 112.9944 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.503 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.5026 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 112.9944 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 179.9928 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.9927 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0001 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 -1.578809 0.663203 -0.286525 2 6 0 -1.578320 -0.664062 -0.286604 3 1 0 -1.913902 -1.261308 0.550497 4 1 0 -1.914832 1.260102 0.550647 5 1 0 -1.243332 1.260443 -1.123672 6 1 0 -1.242402 -1.260955 -1.123822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327265 0.000000 3 H 2.125237 1.081691 0.000000 4 H 1.081691 2.125237 2.521409 0.000000 5 H 1.081691 2.125234 3.100280 1.803956 0.000000 6 H 2.125234 1.081691 1.803956 3.100280 2.521398 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663632 0.000000 -0.000014 2 6 0 -0.663632 0.000000 -0.000014 3 1 0 -1.260705 -0.901976 0.000043 4 1 0 1.260705 -0.901976 0.000043 5 1 0 1.260699 0.901979 0.000043 6 1 0 -1.260699 0.901979 0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0920951 29.7684233 24.9486881 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4974149102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\Ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251113808734E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867399. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.88D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.94D-02 Max=1.77D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=8.33D-03 Max=2.84D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 20 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 20 RMS=4.47D-05 Max=2.01D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.17D-06 Max=2.23D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.86D-07 Max=9.52D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98718 -0.75700 -0.58856 -0.53154 -0.44260 Alpha occ. eigenvalues -- -0.39229 Alpha virt. eigenvalues -- 0.04257 0.20066 0.21096 0.23162 0.23858 Alpha virt. eigenvalues -- 0.23912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286409 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856795 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856795 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856795 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856795 Mulliken charges: 1 1 C -0.286409 2 C -0.286409 3 H 0.143205 4 H 0.143205 5 H 0.143205 6 H 0.143205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.339234 2 C -0.339234 3 H 0.169617 4 H 0.169617 5 H 0.169617 6 H 0.169617 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 N-N= 2.749741491017D+01 E-N=-4.056094440518D+01 KE=-6.985303128686D+00 Exact polarizability: 28.977 0.000 11.796 0.000 0.000 3.423 Approx polarizability: 20.769 0.000 7.618 0.000 0.000 2.128 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.8769 -9.3342 -8.5595 -0.0004 -0.0001 0.0008 Low frequencies --- 837.6096 868.9931 1048.7903 Diagonal vibrational polarizability: 0.8708939 1.2566214 3.3575030 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 837.6096 868.9931 1048.7903 Red. masses -- 1.0540 1.0078 1.5403 Frc consts -- 0.4357 0.4484 0.9983 IR Inten -- 22.5325 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 3 1 0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.49 4 1 -0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 5 1 0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 6 1 -0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 A A A Frequencies -- 1067.8783 1131.2725 1323.7211 Red. masses -- 1.1607 1.5966 1.0103 Frc consts -- 0.7799 1.2039 1.0430 IR Inten -- 142.2744 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.16 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.08 0.00 -0.16 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.50 -0.45 0.19 0.00 -0.42 0.27 0.00 4 1 0.00 0.00 -0.50 -0.45 -0.19 0.00 0.42 0.27 0.00 5 1 0.00 0.00 -0.50 0.45 -0.19 0.00 0.42 -0.27 0.00 6 1 0.00 0.00 -0.50 0.45 0.19 0.00 -0.42 -0.27 0.00 7 8 9 A A A Frequencies -- 1333.6859 1778.1235 2708.9528 Red. masses -- 1.1038 7.6110 1.0829 Frc consts -- 1.1567 14.1781 4.6819 IR Inten -- 26.2694 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.55 0.00 0.00 0.00 0.06 0.00 2 6 0.07 0.00 0.00 -0.55 0.00 0.00 0.00 -0.06 0.00 3 1 -0.39 0.31 0.00 -0.11 -0.30 0.00 0.30 0.40 0.00 4 1 -0.39 -0.31 0.00 0.11 -0.30 0.00 0.30 -0.40 0.00 5 1 -0.39 0.31 0.00 0.11 0.30 0.00 -0.30 -0.40 0.00 6 1 -0.39 -0.31 0.00 -0.11 0.30 0.00 -0.30 0.40 0.00 10 11 12 A A A Frequencies -- 2742.8701 2783.7602 2788.6761 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8979 4.8235 4.8345 IR Inten -- 109.6806 0.0000 136.8160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.05 0.00 0.00 0.05 0.00 0.00 2 6 0.00 0.07 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 3 1 -0.30 -0.40 0.00 0.27 0.42 0.00 -0.28 -0.42 0.00 4 1 0.30 -0.40 0.00 -0.27 0.42 0.00 -0.28 0.42 0.00 5 1 -0.30 -0.40 0.00 -0.27 -0.42 0.00 -0.28 -0.42 0.00 6 1 0.30 -0.40 0.00 0.27 -0.42 0.00 -0.28 0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.71209 60.62603 72.33812 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39525 1.42866 1.19735 Rotational constants (GHZ): 154.09210 29.76842 24.94869 Zero-point vibrational energy 122104.8 (Joules/Mol) 29.18375 (Kcal/Mol) Vibrational temperatures: 1205.13 1250.29 1508.97 1536.44 1627.65 (Kelvin) 1904.54 1918.87 2558.32 3897.57 3946.37 4005.20 4012.28 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049571 Thermal correction to Enthalpy= 0.050515 Thermal correction to Gibbs Free Energy= 0.024336 Sum of electronic and zero-point Energies= 0.071619 Sum of electronic and thermal Energies= 0.074682 Sum of electronic and thermal Enthalpies= 0.075627 Sum of electronic and thermal Free Energies= 0.049447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.285 55.099 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.580 Vibrational 29.329 2.323 0.592 Q Log10(Q) Ln(Q) Total Bot 0.640068D-11 -11.193774 -25.774617 Total V=0 0.157776D+11 10.198041 23.481857 Vib (Bot) 0.427690D-21 -21.368871 -49.203644 Vib (V=0) 0.105425D+01 0.022944 0.052831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256553D+04 3.409177 7.849920 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007531 0.000137078 -0.000003122 2 6 -0.000007308 -0.000137114 -0.000003089 3 1 0.000000244 0.000018007 0.000010147 4 1 0.000000277 -0.000017988 0.000010158 5 1 0.000007186 -0.000017682 -0.000007038 6 1 0.000007130 0.000017699 -0.000007056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137114 RMS 0.000046787 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101408 RMS 0.000029009 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 0.78813 R2 0.03151 0.27151 R3 0.03151 0.01308 0.27151 R4 0.03151 0.00098 0.00117 0.27151 R5 0.03151 0.00117 0.00098 0.01308 0.27151 A1 0.01656 0.01855 -0.02070 -0.00143 0.00207 A2 0.01656 -0.02070 0.01855 0.00207 -0.00143 A3 -0.03311 0.00215 0.00215 -0.00064 -0.00064 A4 0.01656 -0.00143 0.00207 0.01855 -0.02070 A5 0.01656 0.00207 -0.00143 -0.02070 0.01855 A6 -0.03311 -0.00064 -0.00064 0.00215 0.00215 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.07325 A2 -0.04352 0.07325 A3 -0.02973 -0.02973 0.05945 A4 -0.00204 0.00342 -0.00138 0.07325 A5 0.00342 -0.00204 -0.00138 -0.04352 0.07325 A6 -0.00138 -0.00138 0.00276 -0.02973 -0.02973 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00000 0.02420 D2 0.00000 0.00523 0.03227 D3 0.00000 0.00523 -0.02181 0.03227 D4 0.00000 -0.01374 0.00523 0.00523 0.02420 ITU= 0 Eigenvalues --- 0.02092 0.03794 0.05408 0.08492 0.08830 Eigenvalues --- 0.10307 0.10994 0.26647 0.27091 0.27942 Eigenvalues --- 0.28255 0.80047 Angle between quadratic step and forces= 49.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015682 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50817 0.00010 0.00000 0.00018 0.00018 2.50835 R2 2.04410 0.00000 0.00000 -0.00003 -0.00003 2.04407 R3 2.04410 0.00000 0.00000 -0.00003 -0.00003 2.04407 R4 2.04410 0.00000 0.00000 -0.00003 -0.00003 2.04407 R5 2.04410 0.00000 0.00000 -0.00003 -0.00003 2.04407 A1 2.15553 -0.00001 0.00000 -0.00018 -0.00018 2.15535 A2 2.15553 -0.00001 0.00000 -0.00018 -0.00018 2.15535 A3 1.97212 0.00003 0.00000 0.00036 0.00036 1.97248 A4 2.15553 -0.00001 0.00000 -0.00018 -0.00018 2.15535 A5 2.15553 -0.00001 0.00000 -0.00018 -0.00018 2.15535 A6 1.97212 0.00003 0.00000 0.00036 0.00036 1.97248 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14147 0.00001 0.00000 0.00013 0.00013 -3.14159 D3 -3.14147 -0.00001 0.00000 -0.00013 -0.00013 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-2.459926D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3273 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,4) 123.503 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.5026 -DE/DX = 0.0 ! ! A3 A(4,1,5) 112.9944 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.503 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.5026 -DE/DX = 0.0 ! ! A6 A(3,2,6) 112.9944 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -180.0072 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 180.0073 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C2H4|KH1015|06-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.5788094734,0.6632030729,-0.2865251072|C,-1.57 83201195,-0.6640616473,-0.2866041105|H,-1.9139023457,-1.2613075066,0.5 504966119|H,-1.9148324936,1.2601015261,0.5506465458|H,-1.243332017,1.2 604434362,-1.1236721174|H,-1.2424015508,-1.2609548812,-1.1238218226||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0251114|RMSD=1.624e-009|RMSF=4. 679e-005|ZeroPoint=0.0465073|Thermal=0.0495711|Dipole=-0.0000705,0.,-0 .0000302|DipoleDeriv=-0.3522501,-0.0000301,-0.0065224,-0.000007,-0.326 8491,-0.0000011,-0.0065224,-0.0000094,-0.338603,-0.3522502,0.000012,-0 .0065224,-0.0000109,-0.3268493,-0.0000024,-0.0065224,0.0000059,-0.3386 031,0.176107,0.0389603,0.0032763,0.0129393,0.1634518,-0.0322581,0.0032 947,-0.0971488,0.1692931,0.1761453,-0.0389512,0.0032479,-0.0129303,0.1 633981,0.0322598,0.0032216,0.0971505,0.1693085,0.1761048,0.0389723,0.0 032744,0.0129441,0.1634503,-0.0322556,0.0033007,-0.0971439,0.1692948,0 .1761431,-0.0389632,0.0032459,-0.0129352,0.1633967,0.0322573,0.0032275 ,0.0971456,0.1693102|Polar=4.5830588,-0.0088187,28.9766878,-2.8927664, 0.0000261,10.6357028|HyperPolar=-0.000847,-0.0000026,0.0006865,0.00000 52,0.0002837,0.000001,0.0003282,-0.0004889,0.0000003,-0.0010144|PG=C01 [X(C2H4)]|NImag=0||0.17066985,-0.00027023,0.89412944,-0.09781234,-0.0 0000812,0.37532637,-0.05896378,0.00021478,0.00498409,0.17066986,0.0002 1655,-0.64466748,-0.00003212,-0.00025178,0.89412949,0.00498409,-0.0000 3268,-0.06939208,-0.09781236,-0.00000231,0.37532631,0.00504709,-0.0047 7962,0.00285186,-0.06087633,-0.03253589,0.04352726,0.04690135,-0.01083 004,-0.03408370,0.02703613,-0.03137399,-0.09068896,0.07825468,0.039785 36,0.12211629,0.00285647,0.01195081,-0.00094226,0.04352614,0.08115010, -0.15200699,-0.05952204,-0.09926885,0.17151739,-0.06092352,0.03255269, 0.04358889,0.00503555,0.00480813,0.00287237,-0.00363162,-0.00003222,-0 .00197451,0.04696012,0.03139078,-0.09062284,-0.07821524,0.01085856,-0. 03406754,-0.02703796,0.00003016,-0.00051904,-0.00007905,-0.03983374,0. 12203393,0.04358977,-0.08111065,-0.15202594,0.00286658,-0.01195265,-0. 00094690,-0.00197457,0.00007748,0.00049961,-0.05960003,0.09921902,0.17 154099,-0.06086610,-0.03252494,0.04351667,0.00504806,-0.00477881,0.002 85035,0.00856222,-0.00002307,0.00353456,0.00399726,-0.00247700,0.01158 362,0.04689027,-0.03136422,-0.09068781,0.07825806,-0.01082864,-0.03408 384,0.02703688,-0.00002243,-0.00306265,0.00006807,0.00247455,0.0062381 0,-0.00616721,0.03977332,0.12211530,0.04351580,0.08115388,-0.15201813, 0.00285615,0.01195142,-0.00094337,0.00353399,0.00006782,0.00116725,0.0 1157920,0.00617896,-0.02023498,-0.05951072,-0.09927318,0.17152955,0.00 503653,0.00480732,0.00287087,-0.06091331,0.03254179,0.04357833,0.00399 726,0.00247397,0.01157936,0.00856218,0.00003123,0.00353461,-0.00363175 ,-0.00003257,-0.00197445,0.04694906,0.01085716,-0.03406767,-0.02703871 ,0.03138106,-0.09062173,-0.07821861,-0.00247757,0.00623810,0.00617890, 0.00003059,-0.00306259,-0.00006597,0.00003051,-0.00051907,-0.00007893, -0.03982174,0.12203299,0.00286626,-0.01195325,-0.00094800,0.04357944,- 0.08111443,-0.15203701,0.01158347,-0.00616727,-0.02023498,0.00353405,- 0.00006572,0.00116724,-0.00197450,0.00007736,0.00049970,-0.05958874,0. 09922334,0.17155307||0.00000753,-0.00013708,0.00000312,0.00000731,0.00 013711,0.00000309,-0.00000024,-0.00001801,-0.00001015,-0.00000028,0.00 001799,-0.00001016,-0.00000719,0.00001768,0.00000704,-0.00000713,-0.00 001770,0.00000706|||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 16:59:06 2018.