Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6372. 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 02-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\ethylene_optfreq_631Gd.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 -3.09516 -0.53349 -1.14705 H -2.75401 -1.32405 -0.5118 H -3.93286 -0.69068 -1.79393 C -2.46627 0.66686 -1.13231 H -2.80742 1.45741 -1.76756 H -1.62857 0.82404 -0.48543 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) 1.3552 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095162 -0.533494 -1.147049 2 1 0 -2.754010 -1.324046 -0.511799 3 1 0 -3.932859 -0.690679 -1.793931 4 6 0 -2.466267 0.666857 -1.132315 5 1 0 -2.807419 1.457410 -1.767564 6 1 0 -1.628570 0.824043 -0.485433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 H 2.105120 2.425200 3.052261 1.070000 1.853294 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2(C.C),SG"(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677600 0.000000 0.000000 2 1 0 -1.212600 0.926647 0.000000 3 1 0 -1.212600 -0.926647 0.000000 4 6 0 0.677600 0.000000 0.000000 5 1 0 1.212600 -0.926647 0.000000 6 1 0 1.212600 0.926647 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967695 29.8211117 24.7630442 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 5 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 10 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3138808694 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.13D-02 NBF= 10 5 3 1 1 3 5 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 5 3 1 1 3 5 10 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B2U) (AG) (B1G) (B1U) Virtual (B2G) (AG) (B2U) (B3U) (B1G) (B3U) (AG) (B1U) (B2U) (B2G) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B3U) (B1G) (B1U) (B3G) (AU) (AG) (B2U) (AG) (B3U) (B2G) (B1G) (B3U) (AG) (B3U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164931. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5855629113 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B2U) (AG) (B1G) (B1U) Virtual (B2G) (AG) (B2U) (B3U) (B1G) (B3U) (AG) (B1U) (B2U) (B2G) (AG) (B3U) (B2U) (B1G) (B3U) (AG) (B3U) (B1G) (B1U) (B3G) (AU) (AG) (B2U) (AG) (B3U) (B2G) (B1G) (B3U) (AG) (B3U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18256 -10.18181 -0.75237 -0.58027 -0.47190 Alpha occ. eigenvalues -- -0.40707 -0.36320 -0.26209 Alpha virt. eigenvalues -- 0.01421 0.12193 0.15001 0.16472 0.24436 Alpha virt. eigenvalues -- 0.32016 0.48352 0.55262 0.57242 0.63624 Alpha virt. eigenvalues -- 0.64972 0.68623 0.86634 0.88296 0.93575 Alpha virt. eigenvalues -- 0.94850 1.09740 1.24980 1.45764 1.54937 Alpha virt. eigenvalues -- 1.81937 1.91622 1.99659 2.07948 2.31855 Alpha virt. eigenvalues -- 2.36351 2.65847 2.68217 4.09365 4.25718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925124 0.380107 0.380107 0.677271 -0.036488 -0.036488 2 H 0.380107 0.556372 -0.041219 -0.036488 0.005339 -0.008928 3 H 0.380107 -0.041219 0.556372 -0.036488 -0.008928 0.005339 4 C 0.677271 -0.036488 -0.036488 4.925124 0.380107 0.380107 5 H -0.036488 0.005339 -0.008928 0.380107 0.556372 -0.041219 6 H -0.036488 -0.008928 0.005339 0.380107 -0.041219 0.556372 Mulliken charges: 1 1 C -0.289633 2 H 0.144817 3 H 0.144817 4 C -0.289633 5 H 0.144817 6 H 0.144817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 82.0275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1519 YY= -11.9336 ZZ= -15.0321 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8873 YY= 1.1056 ZZ= -1.9929 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.9835 YYYY= -25.5974 ZZZZ= -15.6430 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.1944 XXZZ= -14.5017 YYZZ= -7.4596 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.331388086943D+01 E-N=-2.480355666568D+02 KE= 7.780380456365D+01 Symmetry AG KE= 3.733784367245D+01 Symmetry B1G KE= 2.135758749286D+00 Symmetry B2G KE= 1.819866387618D-31 Symmetry B3G KE= 4.476583548145D-32 Symmetry AU KE= 4.330865675121D-32 Symmetry B1U KE= 2.069211456943D+00 Symmetry B2U KE= 1.890612354233D+00 Symmetry B3U KE= 3.437037833074D+01 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 0.019672589 0.037548410 0.000460890 2 1 0.000483340 -0.011373964 0.005361308 3 1 -0.009571270 -0.005971863 -0.005574220 4 6 -0.019672589 -0.037548410 -0.000460890 5 1 -0.000483340 0.011373964 -0.005361308 6 1 0.009571270 0.005971863 0.005574220 ------------------------------------------------------------------- Cartesian Forces: Max 0.037548410 RMS 0.015325342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022808790 RMS 0.008882104 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 0.53930 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 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 RFO step: Lambda=-3.11306364D-03 EMin= 2.68137384D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01663074 RMS(Int)= 0.00031356 Iteration 2 RMS(Cart)= 0.00035364 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.53D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01174 0.00000 0.03127 0.03127 2.05328 R2 2.02201 0.01174 0.00000 0.03127 0.03127 2.05328 R3 2.56096 -0.02281 0.00000 -0.04205 -0.04205 2.51891 R4 2.02201 0.01174 0.00000 0.03127 0.03127 2.05328 R5 2.02201 0.01174 0.00000 0.03127 0.03127 2.05328 A1 2.09440 -0.00610 0.00000 -0.03742 -0.03742 2.05697 A2 2.09440 0.00305 0.00000 0.01871 0.01871 2.11311 A3 2.09440 0.00305 0.00000 0.01871 0.01871 2.11311 A4 2.09440 0.00305 0.00000 0.01871 0.01871 2.11311 A5 2.09440 0.00305 0.00000 0.01871 0.01871 2.11311 A6 2.09440 -0.00610 0.00000 -0.03742 -0.03742 2.05697 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.022809 0.000450 NO RMS Force 0.008882 0.000300 NO Maximum Displacement 0.027121 0.001800 NO RMS Displacement 0.016698 0.001200 NO Predicted change in Energy=-1.571911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089999 -0.523639 -1.146928 2 1 0 -2.758266 -1.338398 -0.509190 3 1 0 -3.942207 -0.702295 -1.796860 4 6 0 -2.471430 0.657002 -1.132436 5 1 0 -2.803163 1.471762 -1.770174 6 1 0 -1.619222 0.835658 -0.482504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086549 0.000000 3 H 1.086549 1.861300 0.000000 4 C 1.332948 2.110055 2.110055 0.000000 5 H 2.110055 3.080437 2.454518 1.086549 0.000000 6 H 2.110055 2.454518 3.080437 1.086549 1.861300 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(C1.C1),SG"(H4)] New FWG=D02H [C2"(C1.C1),SG(H4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.666474 2 1 0 0.000000 0.930650 1.227259 3 1 0 0.000000 -0.930650 1.227259 4 6 0 0.000000 0.000000 -0.666474 5 1 0 0.000000 -0.930650 -1.227259 6 1 0 0.000000 0.930650 -1.227259 --------------------------------------------------------------------- Rotational constants (GHZ): 144.7435618 30.2038036 24.9892652 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3428201417 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.07D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\ethylene_optfreq_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 -0.707107 0.000000 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164931. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5873273732 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0105 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 0.002246825 0.004288439 0.000052639 2 1 -0.001532199 -0.001592714 -0.000615314 3 1 -0.000443258 -0.002177776 0.000569033 4 6 -0.002246825 -0.004288439 -0.000052639 5 1 0.001532199 0.001592714 0.000615314 6 1 0.000443258 0.002177776 -0.000569033 ------------------------------------------------------------------- Cartesian Forces: Max 0.004288439 RMS 0.001942726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003100232 RMS 0.001407367 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.76D-03 DEPred=-1.57D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.94D-02 DXNew= 5.0454D-01 2.9822D-01 Trust test= 1.12D+00 RLast= 9.94D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37634 R2 0.00404 0.37634 R3 -0.00815 -0.00815 0.55573 R4 0.00404 0.00404 -0.00815 0.37634 R5 0.00404 0.00404 -0.00815 0.00404 0.37634 A1 0.00994 0.00994 -0.01928 0.00994 0.00994 A2 -0.00497 -0.00497 0.00964 -0.00497 -0.00497 A3 -0.00497 -0.00497 0.00964 -0.00497 -0.00497 A4 -0.00497 -0.00497 0.00964 -0.00497 -0.00497 A5 -0.00497 -0.00497 0.00964 -0.00497 -0.00497 A6 0.00994 0.00994 -0.01928 0.00994 0.00994 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 0.15172 A2 0.00414 0.15793 A3 0.00414 -0.00207 0.15793 A4 0.00414 -0.00207 -0.00207 0.15793 A5 0.00414 -0.00207 -0.00207 -0.00207 0.15793 A6 -0.00828 0.00414 0.00414 0.00414 0.00414 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 0.15172 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.12831 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.39054 0.56049 RFO step: Lambda=-1.66656703D-04 EMin= 2.68137384D-02 Quartic linear search produced a step of 0.15574. Iteration 1 RMS(Cart)= 0.01215191 RMS(Int)= 0.00007926 Iteration 2 RMS(Cart)= 0.00007983 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.95D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05328 0.00037 0.00487 -0.00213 0.00274 2.05602 R2 2.05328 0.00037 0.00487 -0.00213 0.00274 2.05602 R3 2.51891 -0.00058 -0.00655 0.00312 -0.00343 2.51548 R4 2.05328 0.00037 0.00487 -0.00213 0.00274 2.05602 R5 2.05328 0.00037 0.00487 -0.00213 0.00274 2.05602 A1 2.05697 -0.00310 -0.00583 -0.01842 -0.02425 2.03272 A2 2.11311 0.00155 0.00291 0.00921 0.01212 2.12523 A3 2.11311 0.00155 0.00291 0.00921 0.01212 2.12523 A4 2.11311 0.00155 0.00291 0.00921 0.01212 2.12523 A5 2.11311 0.00155 0.00291 0.00921 0.01212 2.12523 A6 2.05697 -0.00310 -0.00583 -0.01842 -0.02425 2.03272 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003100 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.022216 0.001800 NO RMS Displacement 0.012163 0.001200 NO Predicted change in Energy=-1.156619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089578 -0.522836 -1.146918 2 1 0 -2.767001 -1.346304 -0.513208 3 1 0 -3.943775 -0.714051 -1.793083 4 6 0 -2.471851 0.656199 -1.132446 5 1 0 -2.794428 1.479667 -1.766156 6 1 0 -1.617655 0.847415 -0.486281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088000 0.000000 3 H 1.088000 1.850032 0.000000 4 C 1.331135 2.116740 2.116740 0.000000 5 H 2.116740 3.091398 2.476716 1.088000 0.000000 6 H 2.116740 2.476716 3.091398 1.088000 1.850032 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665567 2 1 0 0.000000 0.925016 1.238358 3 1 0 0.000000 -0.925016 1.238358 4 6 0 0.000000 0.000000 -0.665567 5 1 0 0.000000 -0.925016 -1.238358 6 1 0 0.000000 0.925016 -1.238358 --------------------------------------------------------------------- Rotational constants (GHZ): 146.5120957 30.0576853 24.9409296 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3260748019 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.08D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\ethylene_optfreq_631Gd.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164931. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5874558352 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0105 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 0.000055650 0.000106218 0.000001304 2 1 -0.000330669 0.000127873 -0.000337978 3 1 0.000289958 -0.000205575 0.000337024 4 6 -0.000055650 -0.000106218 -0.000001304 5 1 0.000330669 -0.000127873 0.000337978 6 1 -0.000289958 0.000205575 -0.000337024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337978 RMS 0.000234337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403155 RMS 0.000271082 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= -1.28D-04 DEPred=-1.16D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-02 DXNew= 5.0454D-01 1.2748D-01 Trust test= 1.11D+00 RLast= 4.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38121 R2 0.00891 0.38121 R3 -0.01212 -0.01212 0.55671 R4 0.00891 0.00891 -0.01212 0.38121 R5 0.00891 0.00891 -0.01212 0.00891 0.38121 A1 0.00554 0.00554 -0.02045 0.00554 0.00554 A2 -0.00277 -0.00277 0.01023 -0.00277 -0.00277 A3 -0.00277 -0.00277 0.01023 -0.00277 -0.00277 A4 -0.00277 -0.00277 0.01023 -0.00277 -0.00277 A5 -0.00277 -0.00277 0.01023 -0.00277 -0.00277 A6 0.00554 0.00554 -0.02045 0.00554 0.00554 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 0.14554 A2 0.00723 0.15639 A3 0.00723 -0.00361 0.15639 A4 0.00723 -0.00361 -0.00361 0.15639 A5 0.00723 -0.00361 -0.00361 -0.00361 0.15639 A6 -0.01446 0.00723 0.00723 0.00723 0.00723 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 0.14554 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.11278 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.40471 0.56379 RFO step: Lambda=-2.35849318D-06 EMin= 2.68137384D-02 Quartic linear search produced a step of 0.12134. Iteration 1 RMS(Cart)= 0.00175643 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.59D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05602 -0.00039 0.00033 -0.00117 -0.00084 2.05518 R2 2.05602 -0.00039 0.00033 -0.00117 -0.00084 2.05518 R3 2.51548 -0.00003 -0.00042 -0.00009 -0.00050 2.51498 R4 2.05602 -0.00039 0.00033 -0.00117 -0.00084 2.05518 R5 2.05602 -0.00039 0.00033 -0.00117 -0.00084 2.05518 A1 2.03272 -0.00040 -0.00294 -0.00043 -0.00337 2.02935 A2 2.12523 0.00020 0.00147 0.00022 0.00169 2.12692 A3 2.12523 0.00020 0.00147 0.00022 0.00169 2.12692 A4 2.12523 0.00020 0.00147 0.00022 0.00169 2.12692 A5 2.12523 0.00020 0.00147 0.00022 0.00169 2.12692 A6 2.03272 -0.00040 -0.00294 -0.00043 -0.00337 2.02935 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000271 0.000300 YES Maximum Displacement 0.002865 0.001800 NO RMS Displacement 0.001756 0.001200 NO Predicted change in Energy=-2.711698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089516 -0.522718 -1.146916 2 1 0 -2.768410 -1.346901 -0.514151 3 1 0 -3.943473 -0.715567 -1.792166 4 6 0 -2.471913 0.656081 -1.132447 5 1 0 -2.793020 1.480264 -1.765213 6 1 0 -1.617956 0.848931 -0.487198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087557 0.000000 3 H 1.087557 1.847343 0.000000 4 C 1.330869 2.117106 2.117106 0.000000 5 H 2.117106 3.091703 2.479102 1.087557 0.000000 6 H 2.117106 2.479102 3.091703 1.087557 1.847343 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665434 2 1 0 0.000000 0.923672 1.239551 3 1 0 0.000000 -0.923672 1.239551 4 6 0 0.000000 0.000000 -0.665434 5 1 0 0.000000 -0.923672 -1.239551 6 1 0 0.000000 0.923672 -1.239551 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9388960 30.0439793 24.9438210 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3330416585 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.08D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\ethylene_optfreq_631Gd.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=1164931. 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(RB3LYP) = -78.5874586631 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0105 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 -0.000065517 -0.000125049 -0.000001535 2 1 -0.000021699 0.000035006 -0.000033759 3 1 0.000040790 0.000001432 0.000034206 4 6 0.000065517 0.000125049 0.000001535 5 1 0.000021699 -0.000035006 0.000033759 6 1 -0.000040790 -0.000001432 -0.000034206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125049 RMS 0.000053338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100042 RMS 0.000037832 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= -2.83D-06 DEPred=-2.71D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-03 DXNew= 5.0454D-01 1.8304D-02 Trust test= 1.04D+00 RLast= 6.10D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37277 R2 0.00047 0.37277 R3 -0.00289 -0.00289 0.56051 R4 0.00047 0.00047 -0.00289 0.37277 R5 0.00047 0.00047 -0.00289 0.00047 0.37277 A1 0.00267 0.00267 -0.01380 0.00267 0.00267 A2 -0.00133 -0.00133 0.00690 -0.00133 -0.00133 A3 -0.00133 -0.00133 0.00690 -0.00133 -0.00133 A4 -0.00133 -0.00133 0.00690 -0.00133 -0.00133 A5 -0.00133 -0.00133 0.00690 -0.00133 -0.00133 A6 0.00267 0.00267 -0.01380 0.00267 0.00267 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 0.14515 A2 0.00743 0.15629 A3 0.00743 -0.00371 0.15629 A4 0.00743 -0.00371 -0.00371 0.15629 A5 0.00743 -0.00371 -0.00371 -0.00371 0.15629 A6 -0.01485 0.00743 0.00743 0.00743 0.00743 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 0.14515 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.11385 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37428 0.56200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.19785458D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04709 -0.04709 Iteration 1 RMS(Cart)= 0.00009280 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.48D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05518 -0.00005 -0.00004 -0.00010 -0.00014 2.05505 R2 2.05518 -0.00005 -0.00004 -0.00010 -0.00014 2.05505 R3 2.51498 0.00010 -0.00002 0.00019 0.00017 2.51515 R4 2.05518 -0.00005 -0.00004 -0.00010 -0.00014 2.05505 R5 2.05518 -0.00005 -0.00004 -0.00010 -0.00014 2.05505 A1 2.02935 -0.00001 -0.00016 0.00009 -0.00007 2.02928 A2 2.12692 0.00001 0.00008 -0.00005 0.00003 2.12695 A3 2.12692 0.00001 0.00008 -0.00005 0.00003 2.12695 A4 2.12692 0.00001 0.00008 -0.00005 0.00003 2.12695 A5 2.12692 0.00001 0.00008 -0.00005 0.00003 2.12695 A6 2.02935 -0.00001 -0.00016 0.00009 -0.00007 2.02928 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000131 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-2.419298D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0876 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3309 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0876 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0876 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 116.2732 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8634 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8634 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8634 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8634 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2732 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089516 -0.522718 -1.146916 2 1 0 -2.768410 -1.346901 -0.514151 3 1 0 -3.943473 -0.715567 -1.792166 4 6 0 -2.471913 0.656081 -1.132447 5 1 0 -2.793020 1.480264 -1.765213 6 1 0 -1.617956 0.848931 -0.487198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087557 0.000000 3 H 1.087557 1.847343 0.000000 4 C 1.330869 2.117106 2.117106 0.000000 5 H 2.117106 3.091703 2.479102 1.087557 0.000000 6 H 2.117106 2.479102 3.091703 1.087557 1.847343 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665434 2 1 0 0.000000 0.923672 1.239551 3 1 0 0.000000 -0.923672 1.239551 4 6 0 0.000000 0.000000 -0.665434 5 1 0 0.000000 -0.923672 -1.239551 6 1 0 0.000000 0.923672 -1.239551 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9388960 30.0439793 24.9438210 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18428 -10.18339 -0.75475 -0.57730 -0.46467 Alpha occ. eigenvalues -- -0.41640 -0.35319 -0.26664 Alpha virt. eigenvalues -- 0.01880 0.12234 0.14022 0.15754 0.24405 Alpha virt. eigenvalues -- 0.33238 0.48032 0.54845 0.56861 0.63728 Alpha virt. eigenvalues -- 0.65523 0.69909 0.84742 0.87215 0.93165 Alpha virt. eigenvalues -- 0.94103 1.10577 1.21584 1.46276 1.54517 Alpha virt. eigenvalues -- 1.83293 1.89020 1.98781 2.08833 2.28540 Alpha virt. eigenvalues -- 2.38632 2.70137 2.70540 4.09688 4.24630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914248 0.377536 0.377536 0.687101 -0.035494 -0.035494 2 H 0.377536 0.562365 -0.043536 -0.035494 0.005143 -0.008730 3 H 0.377536 -0.043536 0.562365 -0.035494 -0.008730 0.005143 4 C 0.687101 -0.035494 -0.035494 4.914248 0.377536 0.377536 5 H -0.035494 0.005143 -0.008730 0.377536 0.562365 -0.043536 6 H -0.035494 -0.008730 0.005143 0.377536 -0.043536 0.562365 Mulliken charges: 1 1 C -0.285433 2 H 0.142716 3 H 0.142716 4 C -0.285433 5 H 0.142716 6 H 0.142716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 82.2149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0315 YY= -12.1179 ZZ= -11.9979 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9824 YY= 0.9312 ZZ= 1.0512 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.5785 YYYY= -26.1785 ZZZZ= -66.7285 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5231 XXZZ= -14.5834 YYZZ= -13.2611 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333304165852D+01 E-N=-2.480514486744D+02 KE= 7.776987517770D+01 Symmetry AG KE= 3.738162845282D+01 Symmetry B1G KE= 2.480300470400D-31 Symmetry B2G KE= 5.875460028049D-31 Symmetry B3G KE= 2.094313234242D+00 Symmetry AU KE= 2.064295117731D-31 Symmetry B1U KE= 3.432905992664D+01 Symmetry B2U KE= 1.878291600477D+00 Symmetry B3U KE= 2.086581963511D+00 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C2H4|XJ1213|02-Mar -2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-3.0895163749,-0.5227179074,-1.1469 164272|H,-2.7684095428,-1.3469008715,-0.5141508653|H,-3.9434730135,-0. 7155674634,-1.7921656197|C,-2.4719127514,0.6560813749,-1.1324471803|H, -2.7930195835,1.480264339,-1.7652127422|H,-1.6179561127,0.8489309309,- 0.4871979878||Version=EM64W-G09RevD.01|State=1-AG|HF=-78.5874587|RMSD= 8.690e-009|RMSF=5.334e-005|Dipole=0.,0.,0.|Quadrupole=-0.1117157,0.548 5644,-0.4368487,0.4561593,0.9645809,-0.4904139|PG=D02H [C2"(C1.C1),SG( H4)]||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 14:48:41 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\ethylene_optfreq_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0895163749,-0.5227179074,-1.1469164272 H,0,-2.7684095428,-1.3469008715,-0.5141508653 H,0,-3.9434730135,-0.7155674634,-1.7921656197 C,0,-2.4719127514,0.6560813749,-1.1324471803 H,0,-2.7930195835,1.480264339,-1.7652127422 H,0,-1.6179561127,0.8489309309,-0.4871979878 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0876 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3309 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0876 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2732 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8634 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8634 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.8634 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.8634 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.2732 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089516 -0.522718 -1.146916 2 1 0 -2.768410 -1.346901 -0.514151 3 1 0 -3.943473 -0.715567 -1.792166 4 6 0 -2.471913 0.656081 -1.132447 5 1 0 -2.793020 1.480264 -1.765213 6 1 0 -1.617956 0.848931 -0.487198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087557 0.000000 3 H 1.087557 1.847343 0.000000 4 C 1.330869 2.117106 2.117106 0.000000 5 H 2.117106 3.091703 2.479102 1.087557 0.000000 6 H 2.117106 2.479102 3.091703 1.087557 1.847343 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665434 2 1 0 0.000000 0.923672 1.239551 3 1 0 0.000000 -0.923672 1.239551 4 6 0 0.000000 0.000000 -0.665434 5 1 0 0.000000 -0.923672 -1.239551 6 1 0 0.000000 0.923672 -1.239551 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9388960 30.0439793 24.9438210 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3330416585 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.08D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\ethylene_optfreq_631Gd.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) Keep R1 ints in memory in symmetry-blocked form, NReq=1164931. 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(RB3LYP) = -78.5874586631 A.U. after 1 cycles NFock= 1 Conv=0.90D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1140710. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.67D-15 1.11D-08 XBig12= 3.13D+01 4.79D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.67D-15 1.11D-08 XBig12= 6.92D+00 1.07D+00. 9 vectors produced by pass 2 Test12= 2.67D-15 1.11D-08 XBig12= 1.41D-01 1.34D-01. 9 vectors produced by pass 3 Test12= 2.67D-15 1.11D-08 XBig12= 8.39D-04 1.65D-02. 9 vectors produced by pass 4 Test12= 2.67D-15 1.11D-08 XBig12= 3.63D-06 7.67D-04. 7 vectors produced by pass 5 Test12= 2.67D-15 1.11D-08 XBig12= 2.49D-09 1.52D-05. 2 vectors produced by pass 6 Test12= 2.67D-15 1.11D-08 XBig12= 2.54D-12 4.76D-07. 1 vectors produced by pass 7 Test12= 2.67D-15 1.11D-08 XBig12= 2.26D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 19.90 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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18428 -10.18339 -0.75475 -0.57730 -0.46467 Alpha occ. eigenvalues -- -0.41640 -0.35319 -0.26664 Alpha virt. eigenvalues -- 0.01880 0.12234 0.14022 0.15754 0.24405 Alpha virt. eigenvalues -- 0.33238 0.48032 0.54845 0.56861 0.63728 Alpha virt. eigenvalues -- 0.65523 0.69909 0.84742 0.87215 0.93165 Alpha virt. eigenvalues -- 0.94103 1.10577 1.21584 1.46276 1.54517 Alpha virt. eigenvalues -- 1.83293 1.89020 1.98781 2.08833 2.28540 Alpha virt. eigenvalues -- 2.38632 2.70137 2.70540 4.09688 4.24630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914248 0.377536 0.377536 0.687101 -0.035494 -0.035494 2 H 0.377536 0.562365 -0.043536 -0.035494 0.005143 -0.008730 3 H 0.377536 -0.043536 0.562365 -0.035494 -0.008730 0.005143 4 C 0.687101 -0.035494 -0.035494 4.914248 0.377536 0.377536 5 H -0.035494 0.005143 -0.008730 0.377536 0.562365 -0.043536 6 H -0.035494 -0.008730 0.005143 0.377536 -0.043536 0.562365 Mulliken charges: 1 1 C -0.285433 2 H 0.142716 3 H 0.142716 4 C -0.285433 5 H 0.142716 6 H 0.142716 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 -0.041035 2 H 0.020517 3 H 0.020517 4 C -0.041035 5 H 0.020517 6 H 0.020517 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 82.2149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0315 YY= -12.1179 ZZ= -11.9979 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9824 YY= 0.9312 ZZ= 1.0512 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.5785 YYYY= -26.1785 ZZZZ= -66.7285 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5231 XXZZ= -14.5834 YYZZ= -13.2611 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333304165852D+01 E-N=-2.480514485522D+02 KE= 7.776987511044D+01 Symmetry AG KE= 3.738162844632D+01 Symmetry B1G KE= 3.451460854873D-32 Symmetry B2G KE= 7.715635168332D-32 Symmetry B3G KE= 2.094313202156D+00 Symmetry AU KE= 3.453081469412D-32 Symmetry B1U KE= 3.432905992635D+01 Symmetry B2U KE= 1.878291581300D+00 Symmetry B3U KE= 2.086581954326D+00 Exact polarizability: 8.511 0.000 20.411 0.000 0.000 30.780 Approx polarizability: 11.018 0.000 25.287 0.000 0.000 46.714 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 --- -8.7561 -0.0013 -0.0009 0.0011 9.5705 29.6489 Low frequencies --- 835.2527 956.4477 976.4280 Diagonal vibrational polarizability: 2.3424034 0.1140051 0.1139198 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 B2U B2G B3U Frequencies -- 835.2527 956.4477 976.4280 Red. masses -- 1.0427 1.5208 1.1607 Frc consts -- 0.4286 0.8197 0.6520 IR Inten -- 0.7339 0.0000 82.9868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 2 1 0.00 0.24 -0.44 -0.49 0.00 0.00 0.50 0.00 0.00 3 1 0.00 0.24 0.44 -0.49 0.00 0.00 0.50 0.00 0.00 4 6 0.00 -0.04 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 5 1 0.00 0.24 -0.44 0.49 0.00 0.00 0.50 0.00 0.00 6 1 0.00 0.24 0.44 0.49 0.00 0.00 0.50 0.00 0.00 4 5 6 AU B3G AG Frequencies -- 1070.3287 1248.1288 1395.9507 Red. masses -- 1.0078 1.5258 1.2265 Frc consts -- 0.6803 1.4004 1.4082 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.10 2 1 0.50 0.00 0.00 0.00 -0.14 0.47 0.00 -0.20 0.45 3 1 -0.50 0.00 0.00 0.00 -0.14 -0.47 0.00 0.20 0.45 4 6 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.10 5 1 0.50 0.00 0.00 0.00 0.14 -0.47 0.00 0.20 -0.45 6 1 -0.50 0.00 0.00 0.00 0.14 0.47 0.00 -0.20 -0.45 7 8 9 B1U AG B1U Frequencies -- 1494.4177 1720.5181 3151.1337 Red. masses -- 1.1119 3.1138 1.0478 Frc consts -- 1.4631 5.4307 6.1298 IR Inten -- 5.2370 0.0000 18.7491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.31 0.00 0.00 -0.04 2 1 0.00 0.28 -0.41 0.00 0.38 -0.24 0.00 0.43 0.25 3 1 0.00 -0.28 -0.41 0.00 -0.38 -0.24 0.00 -0.43 0.25 4 6 0.00 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 -0.04 5 1 0.00 0.28 -0.41 0.00 -0.38 0.24 0.00 0.43 0.25 6 1 0.00 -0.28 -0.41 0.00 0.38 0.24 0.00 -0.43 0.25 10 11 12 AG B3G B2U Frequencies -- 3166.5993 3221.4124 3246.9840 Red. masses -- 1.0738 1.1149 1.1176 Frc consts -- 6.3437 6.8170 6.9424 IR Inten -- 0.0000 0.0000 33.5733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.07 0.00 2 1 0.00 -0.43 -0.26 0.00 0.42 0.27 0.00 -0.42 -0.27 3 1 0.00 0.43 -0.26 0.00 0.42 -0.27 0.00 -0.42 0.27 4 6 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.07 0.00 5 1 0.00 0.43 0.26 0.00 -0.42 -0.27 0.00 -0.42 -0.27 6 1 0.00 -0.43 0.26 0.00 -0.42 0.27 0.00 -0.42 0.27 ------------------- - 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 -- 12.28226 60.06998 72.35224 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.05195 1.44188 1.19711 Rotational constants (GHZ): 146.93890 30.04398 24.94382 Zero-point vibrational energy 134481.8 (Joules/Mol) 32.14192 (Kcal/Mol) Vibrational temperatures: 1201.74 1376.11 1404.86 1539.96 1795.78 (Kelvin) 2008.46 2150.13 2475.44 4533.77 4556.02 4634.89 4671.68 Zero-point correction= 0.051221 (Hartree/Particle) Thermal correction to Energy= 0.054263 Thermal correction to Enthalpy= 0.055207 Thermal correction to Gibbs Free Energy= 0.030346 Sum of electronic and zero-point Energies= -78.536237 Sum of electronic and thermal Energies= -78.533196 Sum of electronic and thermal Enthalpies= -78.532251 Sum of electronic and thermal Free Energies= -78.557112 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.051 8.087 52.324 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.864 Vibrational 32.273 2.125 0.534 Q Log10(Q) Ln(Q) Total Bot 0.110089D-13 -13.958254 -32.140068 Total V=0 0.399862D+10 9.601910 22.109215 Vib (Bot) 0.288633D-23 -23.539655 -54.202058 Vib (V=0) 0.104836D+01 0.020510 0.047226 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.653853D+03 2.815480 6.482883 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065519 -0.000125054 -0.000001535 2 1 -0.000021700 0.000035009 -0.000033760 3 1 0.000040793 0.000001433 0.000034208 4 6 0.000065519 0.000125054 0.000001535 5 1 0.000021700 -0.000035009 0.000033760 6 1 -0.000040793 -0.000001433 -0.000034208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125054 RMS 0.000053340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100044 RMS 0.000037834 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 0.36058 R2 0.00269 0.36058 R3 0.00713 0.00713 0.65067 R4 -0.00042 0.00075 0.00713 0.36058 R5 0.00075 -0.00042 0.00713 0.00269 0.36058 A1 0.00718 0.00718 -0.02154 -0.00098 -0.00098 A2 0.00439 -0.01157 0.01077 0.00440 -0.00342 A3 -0.01157 0.00439 0.01077 -0.00342 0.00440 A4 0.00440 -0.00342 0.01077 0.00439 -0.01157 A5 -0.00342 0.00440 0.01077 -0.01157 0.00439 A6 -0.00098 -0.00098 -0.02154 0.00718 0.00718 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 0.07464 A2 -0.03732 0.08252 A3 -0.03732 -0.04520 0.08252 A4 -0.00144 0.01065 -0.00922 0.08252 A5 -0.00144 -0.00922 0.01065 -0.04520 0.08252 A6 0.00287 -0.00144 -0.00144 -0.03732 -0.03732 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 0.07464 D1 0.00000 0.03201 D2 0.00000 0.00831 0.02509 D3 0.00000 0.00831 -0.00846 0.02509 D4 0.00000 -0.01538 0.00831 0.00831 0.03201 ITU= 0 Eigenvalues --- 0.03326 0.03355 0.04739 0.10687 0.10757 Eigenvalues --- 0.11312 0.14491 0.35932 0.35939 0.36352 Eigenvalues --- 0.36372 0.65389 Angle between quadratic step and forces= 17.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.42D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05518 -0.00005 0.00000 -0.00015 -0.00015 2.05504 R2 2.05518 -0.00005 0.00000 -0.00015 -0.00015 2.05504 R3 2.51498 0.00010 0.00000 0.00015 0.00015 2.51513 R4 2.05518 -0.00005 0.00000 -0.00015 -0.00015 2.05504 R5 2.05518 -0.00005 0.00000 -0.00015 -0.00015 2.05504 A1 2.02935 -0.00001 0.00000 -0.00006 -0.00006 2.02929 A2 2.12692 0.00001 0.00000 0.00003 0.00003 2.12695 A3 2.12692 0.00001 0.00000 0.00003 0.00003 2.12695 A4 2.12692 0.00001 0.00000 0.00003 0.00003 2.12695 A5 2.12692 0.00001 0.00000 0.00003 0.00003 2.12695 A6 2.02935 -0.00001 0.00000 -0.00006 -0.00006 2.02929 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-2.407688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0876 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3309 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0876 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0876 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 116.2732 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8634 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8634 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8634 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8634 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2732 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C2H4|XJ1213|02-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-3.0895163749,-0.5227179074,-1.146 9164272|H,-2.7684095428,-1.3469008715,-0.5141508653|H,-3.9434730135,-0 .7155674634,-1.7921656197|C,-2.4719127514,0.6560813749,-1.1324471803|H ,-2.7930195835,1.480264339,-1.7652127422|H,-1.6179561127,0.8489309309, -0.4871979878||Version=EM64W-G09RevD.01|State=1-AG|HF=-78.5874587|RMSD =8.950e-010|RMSF=5.334e-005|ZeroPoint=0.0512214|Thermal=0.0542631|Dipo le=0.,0.,0.|DipoleDeriv=-0.0454044,0.0278043,0.1805479,0.0278043,-0.00 1525,-0.0935127,0.1805479,-0.0935127,-0.0761753,0.0632389,0.020975,-0. 0708359,0.0068125,-0.0408071,0.0825298,-0.064674,0.0946225,0.0391205,- 0.0178345,-0.0487792,-0.109712,-0.0346167,0.0423322,0.0109829,-0.11587 39,-0.0011098,0.0370547,-0.0454044,0.0278042,0.1805479,0.0278043,-0.00 1525,-0.0935127,0.1805479,-0.0935127,-0.0761753,0.063239,0.020975,-0.0 708359,0.0068125,-0.0408071,0.0825298,-0.064674,0.0946225,0.0391205,-0 .0178345,-0.0487792,-0.109712,-0.0346167,0.0423322,0.0109829,-0.115873 9,-0.0011098,0.0370547|Polar=18.1216438,6.5664172,27.371641,5.3488354, -2.5989951,14.2092822|PG=D02H [C2"(C1.C1),SG(H4)]|NImag=0||0.48974722, 0.20186797,0.77632563,0.23851092,-0.11860599,0.36280774,-0.07747109,0. 06177830,-0.06220757,0.07047702,0.05908618,-0.21277639,0.12732177,-0.0 6297582,0.22625445,-0.06103628,0.12962045,-0.14460684,0.06688983,-0.14 167037,0.14298007,-0.22264273,-0.04045732,-0.14168214,-0.00374878,-0.0 0253559,-0.00411663,0.23158558,-0.03776520,-0.06390568,-0.02014616,0.0 1750774,0.00636178,0.01320990,0.04749555,0.06104073,-0.14285343,-0.022 44483,-0.14830590,-0.01283712,-0.00390418,-0.00689792,0.15638898,0.024 53758,0.14708523,-0.19089428,-0.20835287,-0.03367918,0.00905331,0.0098 5418,-0.00079394,-0.00779243,-0.02469026,-0.00014809,0.48974722,-0.208 35287,-0.48033764,0.01138088,-0.01313922,-0.01829045,-0.00110228,-0.00 169686,-0.00101547,0.00115179,0.20186797,0.77632563,-0.03367918,0.0113 8088,-0.07899298,0.00921007,0.01853073,0.00476361,-0.01015210,-0.01848 123,0.00433437,0.23851092,-0.11860599,0.36280774,0.00905331,-0.0131392 2,0.00921007,0.00410606,-0.00527202,-0.00545869,-0.00241653,0.00210102 ,0.00440347,-0.07747109,0.06177830,-0.06220757,0.07047702,0.00985418,- 0.01829045,0.01853073,-0.00527202,-0.00199599,0.00210362,0.00184307,0. 00044660,-0.00238156,0.05908618,-0.21277639,0.12732177,-0.06297582,0.2 2625445,-0.00079394,-0.00110228,0.00476361,-0.00545869,0.00210362,0.00 760924,0.00451570,-0.00216131,-0.00384817,-0.06103628,0.12962045,-0.14 460684,0.06688983,-0.14167037,0.14298007,-0.00779243,-0.00169686,-0.01 015210,-0.00241653,0.00184307,0.00451570,0.00501488,-0.00464884,-0.004 95382,-0.22264273,-0.04045732,-0.14168214,-0.00374878,-0.00253559,-0.0 0411663,0.23158558,-0.02469026,-0.00101547,-0.01848123,0.00210102,0.00 044660,-0.00216131,-0.00464884,-0.00292797,0.00304121,-0.03776520,-0.0 6390568,-0.02014616,0.01750774,0.00636178,0.01320990,0.04749555,0.0610 4073,-0.00014809,0.00115179,0.00433437,0.00440347,-0.00238156,-0.00384 817,-0.00495382,0.00304121,0.00763240,-0.14285343,-0.02244483,-0.14830 590,-0.01283712,-0.00390418,-0.00689792,0.15638898,0.02453758,0.147085 23||0.00006552,0.00012505,0.00000153,0.00002170,-0.00003501,0.00003376 ,-0.00004079,-0.00000143,-0.00003421,-0.00006552,-0.00012505,-0.000001 53,-0.00002170,0.00003501,-0.00003376,0.00004079,0.00000143,0.00003421 |||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 14:48:48 2016.