Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14052. 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 28-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\DIELS ALDER\ethylene_6-31 G.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) 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=101,11=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=101,11=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 0. 0. 0.66301 H 0. 0.92398 1.25681 H 0. -0.92398 1.25681 C 0. 0. -0.66301 H 0. -0.92398 -1.25681 H 0. 0.92398 -1.25681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.326 estimate D2E/DX2 ! ! R4 R(4,5) 1.0983 estimate D2E/DX2 ! ! R5 R(4,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.546 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.727 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.727 estimate D2E/DX2 ! ! A4 A(1,4,5) 122.727 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.727 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.546 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 0.000000 0.000000 0.663009 2 1 0 0.000000 0.923984 1.256811 3 1 0 0.000000 -0.923984 1.256811 4 6 0 0.000000 0.000000 -0.663009 5 1 0 0.000000 -0.923984 -1.256811 6 1 0 0.000000 0.923984 -1.256811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098338 0.000000 3 H 1.098338 1.847967 0.000000 4 C 1.326018 2.130600 2.130600 0.000000 5 H 2.130600 3.119821 2.513623 1.098338 0.000000 6 H 2.130600 2.513623 3.119821 1.098338 1.847967 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 0.663009 2 1 0 0.000000 0.923984 1.256811 3 1 0 0.000000 -0.923984 1.256811 4 6 0 0.000000 0.000000 -0.663009 5 1 0 0.000000 -0.923984 -1.256811 6 1 0 0.000000 0.923984 -1.256811 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8396969 29.8728246 24.8228958 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 12 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2236356585 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= 50 RedAO= T EigKep= 9.70D-03 NBF= 12 2 4 7 2 12 7 4 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 7 2 12 7 4 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) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B3G) (B2G) (B2U) (B3U) (B1G) (B1U) (B2G) (B3G) (AU) (AG) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1716854. 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) = -78.5933162099 A.U. after 9 cycles NFock= 9 Conv=0.73D-09 -V/T= 2.0111 ********************************************************************** 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) (B1G) (B3U) (AU) (AG) (B2U) (AG) (B1U) (B3G) (B2G) (B2U) (B3U) (B1G) (B1U) (B2G) (B3G) (AU) (AG) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18701 -10.18608 -0.75454 -0.57498 -0.45915 Alpha occ. eigenvalues -- -0.41913 -0.34739 -0.26854 Alpha virt. eigenvalues -- 0.01791 0.12173 0.13482 0.15285 0.24317 Alpha virt. eigenvalues -- 0.33491 0.47228 0.54703 0.56154 0.63687 Alpha virt. eigenvalues -- 0.65820 0.70015 0.82444 0.83783 0.90781 Alpha virt. eigenvalues -- 0.91546 1.10410 1.16832 1.38794 1.38923 Alpha virt. eigenvalues -- 1.53448 1.82447 1.87895 1.95614 2.02429 Alpha virt. eigenvalues -- 2.05915 2.12367 2.19829 2.36203 2.42542 Alpha virt. eigenvalues -- 2.50425 2.63125 2.64791 2.65456 2.74616 Alpha virt. eigenvalues -- 3.03158 3.13209 3.31605 3.42143 3.76727 Alpha virt. eigenvalues -- 4.18315 4.49143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818154 0.385711 0.385711 0.681227 -0.034430 -0.034430 2 H 0.385711 0.598420 -0.046478 -0.034430 0.005173 -0.009367 3 H 0.385711 -0.046478 0.598420 -0.034430 -0.009367 0.005173 4 C 0.681227 -0.034430 -0.034430 4.818154 0.385711 0.385711 5 H -0.034430 0.005173 -0.009367 0.385711 0.598420 -0.046478 6 H -0.034430 -0.009367 0.005173 0.385711 -0.046478 0.598420 Mulliken charges: 1 1 C -0.201943 2 H 0.100971 3 H 0.100971 4 C -0.201943 5 H 0.100971 6 H 0.100971 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): = 82.7374 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= -15.0177 YY= -12.2407 ZZ= -11.9385 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9520 YY= 0.8249 ZZ= 1.1271 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= -15.5018 YYYY= -26.8148 ZZZZ= -67.3531 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6387 XXZZ= -14.7756 YYZZ= -13.4133 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322363565855D+01 E-N=-2.478139920025D+02 KE= 7.772747337931D+01 Symmetry AG KE= 3.739161393271D+01 Symmetry B1G KE= 6.471860001664D-34 Symmetry B2G KE= 7.150351041212D-32 Symmetry B3G KE= 2.066025757850D+00 Symmetry AU KE= 7.340836944617D-34 Symmetry B1U KE= 3.431705870924D+01 Symmetry B2U KE= 1.862712707085D+00 Symmetry B3U KE= 2.090062272418D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.014440062 2 1 0.000000000 -0.004967929 -0.005936318 3 1 0.000000000 0.004967929 -0.005936318 4 6 0.000000000 0.000000000 -0.014440062 5 1 0.000000000 0.004967929 0.005936318 6 1 0.000000000 -0.004967929 0.005936318 ------------------------------------------------------------------- Cartesian Forces: Max 0.014440062 RMS 0.006040196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007388692 RMS 0.004127655 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 0.33867 R2 0.00000 0.33867 R3 0.00000 0.00000 0.60456 R4 0.00000 0.00000 0.00000 0.33867 R5 0.00000 0.00000 0.00000 0.00000 0.33867 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 0.03067 D2 0.00000 0.00000 0.03067 D3 0.00000 0.00000 0.00000 0.03067 D4 0.00000 0.00000 0.00000 0.00000 0.03067 ITU= 0 Eigenvalues --- 0.03067 0.03067 0.03067 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33867 0.33867 0.33867 Eigenvalues --- 0.33867 0.60456 RFO step: Lambda=-8.44322399D-04 EMin= 3.06739365D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01441967 RMS(Int)= 0.00010645 Iteration 2 RMS(Cart)= 0.00011941 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.40D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07556 -0.00739 0.00000 -0.02176 -0.02176 2.05380 R2 2.07556 -0.00739 0.00000 -0.02176 -0.02176 2.05380 R3 2.50581 0.00257 0.00000 0.00424 0.00424 2.51005 R4 2.07556 -0.00739 0.00000 -0.02176 -0.02176 2.05380 R5 2.07556 -0.00739 0.00000 -0.02176 -0.02176 2.05380 A1 1.99920 0.00319 0.00000 0.01986 0.01986 2.01906 A2 2.14199 -0.00160 0.00000 -0.00993 -0.00993 2.13206 A3 2.14199 -0.00160 0.00000 -0.00993 -0.00993 2.13206 A4 2.14199 -0.00160 0.00000 -0.00993 -0.00993 2.13206 A5 2.14199 -0.00160 0.00000 -0.00993 -0.00993 2.13206 A6 1.99920 0.00319 0.00000 0.01986 0.01986 2.01906 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 0.007389 0.000450 NO RMS Force 0.004128 0.000300 NO Maximum Displacement 0.026853 0.001800 NO RMS Displacement 0.014401 0.001200 NO Predicted change in Energy=-4.234720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.664131 2 1 0 0.000000 0.920084 1.242601 3 1 0 0.000000 -0.920084 1.242601 4 6 0 0.000000 0.000000 -0.664131 5 1 0 0.000000 -0.920084 -1.242601 6 1 0 0.000000 0.920084 -1.242601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086822 0.000000 3 H 1.086822 1.840168 0.000000 4 C 1.328262 2.117116 2.117116 0.000000 5 H 2.117116 3.092321 2.485202 1.086822 0.000000 6 H 2.117116 2.485202 3.092321 1.086822 1.840168 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 0.664131 2 1 0 0.000000 0.920084 1.242601 3 1 0 0.000000 -0.920084 1.242601 4 6 0 0.000000 0.000000 -0.664131 5 1 0 0.000000 -0.920084 -1.242601 6 1 0 0.000000 0.920084 -1.242601 --------------------------------------------------------------------- Rotational constants (GHZ): 148.0871271 30.0637517 24.9903601 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 12 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3701131437 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= 50 RedAO= T EigKep= 9.73D-03 NBF= 12 2 4 7 2 12 7 4 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 7 2 12 7 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\DIELS ALDER\ethylene_6-31G.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) (AG) (AG) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (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=1716854. 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) = -78.5937826143 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0104 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 0.000000000 0.000000000 0.003146755 2 1 0.000000000 0.000509134 -0.000778543 3 1 0.000000000 -0.000509134 -0.000778543 4 6 0.000000000 0.000000000 -0.003146755 5 1 0.000000000 -0.000509134 0.000778543 6 1 0.000000000 0.000509134 0.000778543 ------------------------------------------------------------------- Cartesian Forces: Max 0.003146755 RMS 0.001136894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001589669 RMS 0.000702063 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.66D-04 DEPred=-4.23D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 5.0454D-01 1.6691D-01 Trust test= 1.10D+00 RLast= 5.56D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34598 R2 0.00732 0.34598 R3 0.01296 0.01296 0.59800 R4 0.00732 0.00732 0.01296 0.34598 R5 0.00732 0.00732 0.01296 0.00732 0.34598 A1 0.00919 0.00919 -0.00722 0.00919 0.00919 A2 -0.00459 -0.00459 0.00361 -0.00459 -0.00459 A3 -0.00459 -0.00459 0.00361 -0.00459 -0.00459 A4 -0.00459 -0.00459 0.00361 -0.00459 -0.00459 A5 -0.00459 -0.00459 0.00361 -0.00459 -0.00459 A6 0.00919 0.00919 -0.00722 0.00919 0.00919 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 0.15284 A2 0.00358 0.15821 A3 0.00358 -0.00179 0.15821 A4 0.00358 -0.00179 -0.00179 0.15821 A5 0.00358 -0.00179 -0.00179 -0.00179 0.15821 A6 -0.00716 0.00358 0.00358 0.00358 0.00358 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 0.15284 D1 0.00000 0.03067 D2 0.00000 0.00000 0.03067 D3 0.00000 0.00000 0.00000 0.03067 D4 0.00000 0.00000 0.00000 0.00000 0.03067 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03067 0.03067 0.03067 0.13364 0.16000 Eigenvalues --- 0.16000 0.16000 0.33867 0.33867 0.33867 Eigenvalues --- 0.36976 0.60106 RFO step: Lambda=-3.22066553D-05 EMin= 3.06739365D-02 Quartic linear search produced a step of 0.10304. Iteration 1 RMS(Cart)= 0.00436590 RMS(Int)= 0.00001186 Iteration 2 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.63D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05380 0.00002 -0.00224 0.00152 -0.00072 2.05308 R2 2.05380 0.00002 -0.00224 0.00152 -0.00072 2.05308 R3 2.51005 0.00159 0.00044 0.00262 0.00306 2.51311 R4 2.05380 0.00002 -0.00224 0.00152 -0.00072 2.05308 R5 2.05380 0.00002 -0.00224 0.00152 -0.00072 2.05308 A1 2.01906 0.00127 0.00205 0.00738 0.00943 2.02849 A2 2.13206 -0.00064 -0.00102 -0.00369 -0.00471 2.12735 A3 2.13206 -0.00064 -0.00102 -0.00369 -0.00471 2.12735 A4 2.13206 -0.00064 -0.00102 -0.00369 -0.00471 2.12735 A5 2.13206 -0.00064 -0.00102 -0.00369 -0.00471 2.12735 A6 2.01906 0.00127 0.00205 0.00738 0.00943 2.02849 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 0.001590 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.007059 0.001800 NO RMS Displacement 0.004364 0.001200 NO Predicted change in Energy=-2.067215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.664940 2 1 0 0.000000 0.922476 1.238866 3 1 0 0.000000 -0.922476 1.238866 4 6 0 0.000000 0.000000 -0.664940 5 1 0 0.000000 -0.922476 -1.238866 6 1 0 0.000000 0.922476 -1.238866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086441 0.000000 3 H 1.086441 1.844952 0.000000 4 C 1.329880 2.115523 2.115523 0.000000 5 H 2.115523 3.089175 2.477731 1.086441 0.000000 6 H 2.115523 2.477731 3.089175 1.086441 1.844952 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 0.664940 2 1 0 0.000000 0.922476 1.238866 3 1 0 0.000000 -0.922476 1.238866 4 6 0 0.000000 0.000000 -0.664940 5 1 0 0.000000 -0.922476 -1.238866 6 1 0 0.000000 0.922476 -1.238866 --------------------------------------------------------------------- Rotational constants (GHZ): 147.3200517 30.0844655 24.9827067 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 12 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3614324322 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= 50 RedAO= T EigKep= 9.76D-03 NBF= 12 2 4 7 2 12 7 4 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 7 2 12 7 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\DIELS ALDER\ethylene_6-31G.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) (AG) (AG) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=1716854. 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) = -78.5938068423 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0104 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 0.000000000 0.000000000 0.000361774 2 1 0.000000000 0.000247371 -0.000074422 3 1 0.000000000 -0.000247371 -0.000074422 4 6 0.000000000 0.000000000 -0.000361774 5 1 0.000000000 -0.000247371 0.000074422 6 1 0.000000000 0.000247371 0.000074422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361774 RMS 0.000171381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265349 RMS 0.000157725 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.42D-05 DEPred=-2.07D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 5.0454D-01 5.0015D-02 Trust test= 1.17D+00 RLast= 1.67D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34993 R2 0.01127 0.34993 R3 0.00514 0.00514 0.59244 R4 0.01127 0.01127 0.00514 0.34993 R5 0.01127 0.01127 0.00514 0.01127 0.34993 A1 0.00377 0.00377 -0.01482 0.00377 0.00377 A2 -0.00189 -0.00189 0.00741 -0.00189 -0.00189 A3 -0.00189 -0.00189 0.00741 -0.00189 -0.00189 A4 -0.00189 -0.00189 0.00741 -0.00189 -0.00189 A5 -0.00189 -0.00189 0.00741 -0.00189 -0.00189 A6 0.00377 0.00377 -0.01482 0.00377 0.00377 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 0.14430 A2 0.00785 0.15608 A3 0.00785 -0.00392 0.15608 A4 0.00785 -0.00392 -0.00392 0.15608 A5 0.00785 -0.00392 -0.00392 -0.00392 0.15608 A6 -0.01570 0.00785 0.00785 0.00785 0.00785 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 0.14430 D1 0.00000 0.03067 D2 0.00000 0.00000 0.03067 D3 0.00000 0.00000 0.00000 0.03067 D4 0.00000 0.00000 0.00000 0.00000 0.03067 ITU= 1 1 0 Eigenvalues --- 0.03067 0.03067 0.03067 0.11087 0.16000 Eigenvalues --- 0.16000 0.16000 0.33867 0.33867 0.33867 Eigenvalues --- 0.38398 0.59424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.74012152D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23107 -0.23107 Iteration 1 RMS(Cart)= 0.00117468 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.31D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05308 0.00017 -0.00017 0.00053 0.00037 2.05344 R2 2.05308 0.00017 -0.00017 0.00053 0.00037 2.05344 R3 2.51311 0.00021 0.00071 -0.00018 0.00052 2.51363 R4 2.05308 0.00017 -0.00017 0.00053 0.00037 2.05344 R5 2.05308 0.00017 -0.00017 0.00053 0.00037 2.05344 A1 2.02849 0.00027 0.00218 0.00019 0.00237 2.03086 A2 2.12735 -0.00013 -0.00109 -0.00010 -0.00118 2.12616 A3 2.12735 -0.00013 -0.00109 -0.00010 -0.00118 2.12616 A4 2.12735 -0.00013 -0.00109 -0.00010 -0.00118 2.12616 A5 2.12735 -0.00013 -0.00109 -0.00010 -0.00118 2.12616 A6 2.02849 0.00027 0.00218 0.00019 0.00237 2.03086 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 0.000265 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.001610 0.001800 YES RMS Displacement 0.001175 0.001200 YES Predicted change in Energy=-1.124657D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0864 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0864 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.3299 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0864 -DE/DX = 0.0002 ! ! R5 R(4,6) 1.0864 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 116.2237 -DE/DX = 0.0003 ! ! A2 A(2,1,4) 121.8881 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 121.8881 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 121.8881 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 121.8881 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 116.2237 -DE/DX = 0.0003 ! ! 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 0.000000 0.000000 0.664940 2 1 0 0.000000 0.922476 1.238866 3 1 0 0.000000 -0.922476 1.238866 4 6 0 0.000000 0.000000 -0.664940 5 1 0 0.000000 -0.922476 -1.238866 6 1 0 0.000000 0.922476 -1.238866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086441 0.000000 3 H 1.086441 1.844952 0.000000 4 C 1.329880 2.115523 2.115523 0.000000 5 H 2.115523 3.089175 2.477731 1.086441 0.000000 6 H 2.115523 2.477731 3.089175 1.086441 1.844952 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 0.664940 2 1 0 0.000000 0.922476 1.238866 3 1 0 0.000000 -0.922476 1.238866 4 6 0 0.000000 0.000000 -0.664940 5 1 0 0.000000 -0.922476 -1.238866 6 1 0 0.000000 0.922476 -1.238866 --------------------------------------------------------------------- Rotational constants (GHZ): 147.3200517 30.0844655 24.9827067 ********************************************************************** 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) (B1G) (B3U) (AU) (AG) (B2U) (AG) (B1U) (B3G) (B2G) (B2U) (B3U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18436 -10.18346 -0.75522 -0.57674 -0.46383 Alpha occ. eigenvalues -- -0.41613 -0.35169 -0.26750 Alpha virt. eigenvalues -- 0.01743 0.12260 0.14053 0.15812 0.24454 Alpha virt. eigenvalues -- 0.33163 0.47287 0.54822 0.56307 0.63743 Alpha virt. eigenvalues -- 0.65399 0.69919 0.83106 0.84467 0.91355 Alpha virt. eigenvalues -- 0.92207 1.10266 1.18711 1.38532 1.39084 Alpha virt. eigenvalues -- 1.52960 1.83793 1.88908 1.95840 2.03736 Alpha virt. eigenvalues -- 2.04481 2.12917 2.21306 2.36587 2.44562 Alpha virt. eigenvalues -- 2.50925 2.62422 2.67873 2.67961 2.75894 Alpha virt. eigenvalues -- 3.02584 3.16826 3.33832 3.46904 3.77109 Alpha virt. eigenvalues -- 4.17912 4.49564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816985 0.388082 0.388082 0.679692 -0.035206 -0.035206 2 H 0.388082 0.596055 -0.045754 -0.035206 0.005416 -0.009807 3 H 0.388082 -0.045754 0.596055 -0.035206 -0.009807 0.005416 4 C 0.679692 -0.035206 -0.035206 4.816985 0.388082 0.388082 5 H -0.035206 0.005416 -0.009807 0.388082 0.596055 -0.045754 6 H -0.035206 -0.009807 0.005416 0.388082 -0.045754 0.596055 Mulliken charges: 1 1 C -0.202428 2 H 0.101214 3 H 0.101214 4 C -0.202428 5 H 0.101214 6 H 0.101214 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): = 82.1288 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= -14.9802 YY= -12.1468 ZZ= -12.0175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9321 YY= 0.9014 ZZ= 1.0307 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= -15.4630 YYYY= -26.4086 ZZZZ= -66.8552 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5674 XXZZ= -14.5919 YYZZ= -13.3079 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.336143243225D+01 E-N=-2.481328019513D+02 KE= 7.778254658090D+01 Symmetry AG KE= 3.739519339721D+01 Symmetry B1G KE= 6.541987042812D-34 Symmetry B2G KE= 1.746365021674D-32 Symmetry B3G KE= 2.091442471783D+00 Symmetry AU KE= 7.620741837753D-34 Symmetry B1U KE= 3.433839448144D+01 Symmetry B2U KE= 1.872835430419D+00 Symmetry B3U KE= 2.084680800045D+00 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|C2H4|XW6613|28-N ov-2015|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.,0.,0.6649397712|H,0.,0.92247 60498,1.23886573|H,0.,-0.9224760498,1.23886573|C,0.,0.,-0.6649397712|H ,0.,-0.9224760498,-1.23886573|H,0.,0.9224760498,-1.23886573||Version=E M64W-G09RevD.01|State=1-AG|HF=-78.5938068|RMSD=1.931e-009|RMSF=1.714e- 004|Dipole=0.,0.,0.|Quadrupole=-1.4364451,0.6701578,0.7662873,0.,0.,0. |PG=D02H [C2"(C1.C1),SG(H4)]||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 28 11:29:41 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\DIELS ALDER\ethylene_6-31G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0.6649397712 H,0,0.,0.9224760498,1.23886573 H,0,0.,-0.9224760498,1.23886573 C,0,0.,0.,-0.6649397712 H,0,0.,-0.9224760498,-1.23886573 H,0,0.,0.9224760498,-1.23886573 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0864 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0864 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3299 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0864 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0864 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2237 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8881 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8881 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.8881 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.8881 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.2237 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 0.000000 0.000000 0.664940 2 1 0 0.000000 0.922476 1.238866 3 1 0 0.000000 -0.922476 1.238866 4 6 0 0.000000 0.000000 -0.664940 5 1 0 0.000000 -0.922476 -1.238866 6 1 0 0.000000 0.922476 -1.238866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086441 0.000000 3 H 1.086441 1.844952 0.000000 4 C 1.329880 2.115523 2.115523 0.000000 5 H 2.115523 3.089175 2.477731 1.086441 0.000000 6 H 2.115523 2.477731 3.089175 1.086441 1.844952 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 0.664940 2 1 0 0.000000 0.922476 1.238866 3 1 0 0.000000 -0.922476 1.238866 4 6 0 0.000000 0.000000 -0.664940 5 1 0 0.000000 -0.922476 -1.238866 6 1 0 0.000000 0.922476 -1.238866 --------------------------------------------------------------------- Rotational constants (GHZ): 147.3200517 30.0844655 24.9827067 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 12 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3614324322 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= 50 RedAO= T EigKep= 9.76D-03 NBF= 12 2 4 7 2 12 7 4 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 7 2 12 7 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\DIELS ALDER\ethylene_6-31G.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) (B1G) (B3U) (AU) (AG) (B2U) (AG) (B1U) (B3G) (B2G) (B2U) (B3U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) Keep R1 ints in memory in symmetry-blocked form, NReq=1716854. 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) = -78.5938068423 A.U. after 1 cycles NFock= 1 Conv=0.15D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 50 NOA= 8 NOB= 8 NVA= 42 NVB= 42 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=1689441. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.73D-15 1.11D-08 XBig12= 3.18D+01 4.81D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.73D-15 1.11D-08 XBig12= 7.76D+00 1.18D+00. 9 vectors produced by pass 2 Test12= 3.73D-15 1.11D-08 XBig12= 1.66D-01 1.38D-01. 9 vectors produced by pass 3 Test12= 3.73D-15 1.11D-08 XBig12= 6.12D-04 1.25D-02. 9 vectors produced by pass 4 Test12= 3.73D-15 1.11D-08 XBig12= 4.64D-06 7.95D-04. 7 vectors produced by pass 5 Test12= 3.73D-15 1.11D-08 XBig12= 4.78D-09 2.05D-05. 2 vectors produced by pass 6 Test12= 3.73D-15 1.11D-08 XBig12= 4.85D-12 5.31D-07. 1 vectors produced by pass 7 Test12= 3.73D-15 1.11D-08 XBig12= 3.73D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.04D-15 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 20.22 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) (B1G) (B3U) (AU) (AG) (B2U) (AG) (B1U) (B3G) (B2G) (B2U) (B3U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18436 -10.18346 -0.75522 -0.57674 -0.46383 Alpha occ. eigenvalues -- -0.41613 -0.35169 -0.26750 Alpha virt. eigenvalues -- 0.01743 0.12260 0.14053 0.15812 0.24454 Alpha virt. eigenvalues -- 0.33163 0.47287 0.54822 0.56307 0.63743 Alpha virt. eigenvalues -- 0.65399 0.69919 0.83106 0.84467 0.91355 Alpha virt. eigenvalues -- 0.92207 1.10266 1.18711 1.38532 1.39084 Alpha virt. eigenvalues -- 1.52960 1.83793 1.88908 1.95840 2.03736 Alpha virt. eigenvalues -- 2.04481 2.12917 2.21306 2.36587 2.44562 Alpha virt. eigenvalues -- 2.50925 2.62422 2.67873 2.67961 2.75894 Alpha virt. eigenvalues -- 3.02584 3.16826 3.33832 3.46904 3.77109 Alpha virt. eigenvalues -- 4.17912 4.49564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816985 0.388082 0.388082 0.679692 -0.035206 -0.035206 2 H 0.388082 0.596055 -0.045754 -0.035206 0.005416 -0.009807 3 H 0.388082 -0.045754 0.596055 -0.035206 -0.009807 0.005416 4 C 0.679692 -0.035206 -0.035206 4.816985 0.388082 0.388082 5 H -0.035206 0.005416 -0.009807 0.388082 0.596055 -0.045754 6 H -0.035206 -0.009807 0.005416 0.388082 -0.045754 0.596055 Mulliken charges: 1 1 C -0.202428 2 H 0.101214 3 H 0.101214 4 C -0.202428 5 H 0.101214 6 H 0.101214 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 -0.042325 2 H 0.021162 3 H 0.021162 4 C -0.042325 5 H 0.021162 6 H 0.021162 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): = 82.1288 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= -14.9802 YY= -12.1468 ZZ= -12.0175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9321 YY= 0.9014 ZZ= 1.0307 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= -15.4630 YYYY= -26.4086 ZZZZ= -66.8552 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5674 XXZZ= -14.5919 YYZZ= -13.3079 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.336143243225D+01 E-N=-2.481328019641D+02 KE= 7.778254658963D+01 Symmetry AG KE= 3.739519340005D+01 Symmetry B1G KE= 6.551384521189D-34 Symmetry B2G KE= 1.405105456294D-33 Symmetry B3G KE= 2.091442476155D+00 Symmetry AU KE= 7.627529003934D-34 Symmetry B1U KE= 3.433839448074D+01 Symmetry B2U KE= 1.872835435822D+00 Symmetry B3U KE= 2.084680796859D+00 Exact polarizability: 8.896 0.000 20.676 0.000 0.000 31.082 Approx polarizability: 11.739 0.000 25.745 0.000 0.000 47.460 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 --- -59.8395 -26.1368 -9.9560 0.0013 0.0015 0.0015 Low frequencies --- 829.6180 960.8816 976.8152 Diagonal vibrational polarizability: 2.2313242 0.1055720 0.1144008 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 -- 829.6180 960.8812 976.8152 Red. masses -- 1.0428 1.5210 1.1607 Frc consts -- 0.4229 0.8274 0.6525 IR Inten -- 0.6773 0.0000 79.1142 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 -- 1068.6596 1240.4534 1388.7825 Red. masses -- 1.0078 1.5265 1.2129 Frc consts -- 0.6781 1.3839 1.3783 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 -- 1483.5247 1716.0569 3147.1794 Red. masses -- 1.1119 3.1943 1.0478 Frc consts -- 1.4418 5.5423 6.1146 IR Inten -- 5.5635 0.0000 17.0675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.32 0.00 0.00 -0.04 2 1 0.00 0.28 -0.41 0.00 0.38 -0.23 0.00 0.43 0.25 3 1 0.00 -0.28 -0.41 0.00 -0.38 -0.23 0.00 -0.43 0.25 4 6 0.00 0.00 0.07 0.00 0.00 -0.32 0.00 0.00 -0.04 5 1 0.00 0.28 -0.41 0.00 -0.38 0.23 0.00 0.43 0.25 6 1 0.00 -0.28 -0.41 0.00 0.38 0.23 0.00 -0.43 0.25 10 11 12 AG B3G B2U Frequencies -- 3162.9649 3222.1736 3248.0592 Red. masses -- 1.0749 1.1145 1.1175 Frc consts -- 6.3361 6.8177 6.9465 IR Inten -- 0.0000 0.0000 31.0044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 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 -0.06 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 -- 12.25048 59.98914 72.23962 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) 7.07024 1.44382 1.19898 Rotational constants (GHZ): 147.32005 30.08447 24.98271 Zero-point vibrational energy 134251.9 (Joules/Mol) 32.08698 (Kcal/Mol) Vibrational temperatures: 1193.63 1382.49 1405.42 1537.56 1784.73 (Kelvin) 1998.15 2134.46 2469.02 4528.08 4550.80 4635.98 4673.23 Zero-point correction= 0.051134 (Hartree/Particle) Thermal correction to Energy= 0.054177 Thermal correction to Enthalpy= 0.055121 Thermal correction to Gibbs Free Energy= 0.030261 Sum of electronic and zero-point Energies= -78.542673 Sum of electronic and thermal Energies= -78.539630 Sum of electronic and thermal Enthalpies= -78.538685 Sum of electronic and thermal Free Energies= -78.563546 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.997 8.102 52.324 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.858 Vibrational 32.219 2.141 0.539 Q Log10(Q) Ln(Q) Total Bot 0.120515D-13 -13.918959 -32.049587 Total V=0 0.398962D+10 9.600932 22.106963 Vib (Bot) 0.316836D-23 -23.499166 -54.108829 Vib (V=0) 0.104888D+01 0.020725 0.047721 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.652059D+03 2.814287 6.480135 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000361772 2 1 0.000000000 0.000247372 -0.000074422 3 1 0.000000000 -0.000247372 -0.000074422 4 6 0.000000000 0.000000000 -0.000361772 5 1 0.000000000 -0.000247372 0.000074422 6 1 0.000000000 0.000247372 0.000074422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361772 RMS 0.000171381 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000265349 RMS 0.000157725 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 0.36020 R2 0.00203 0.36020 R3 0.00647 0.00647 0.64991 R4 -0.00047 0.00069 0.00647 0.36020 R5 0.00069 -0.00047 0.00647 0.00203 0.36020 A1 0.00707 0.00707 -0.02125 -0.00099 -0.00099 A2 0.00459 -0.01167 0.01062 0.00440 -0.00341 A3 -0.01167 0.00459 0.01062 -0.00341 0.00440 A4 0.00440 -0.00341 0.01062 0.00459 -0.01167 A5 -0.00341 0.00440 0.01062 -0.01167 0.00459 A6 -0.00099 -0.00099 -0.02125 0.00707 0.00707 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 0.07354 A2 -0.03677 0.08147 A3 -0.03677 -0.04470 0.08147 A4 -0.00142 0.01048 -0.00906 0.08147 A5 -0.00142 -0.00906 0.01048 -0.04470 0.08147 A6 0.00285 -0.00142 -0.00142 -0.03677 -0.03677 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 0.07354 D1 0.00000 0.03197 D2 0.00000 0.00830 0.02522 D3 0.00000 0.00830 -0.00862 0.02522 D4 0.00000 -0.01537 0.00830 0.00830 0.03197 ITU= 0 Eigenvalues --- 0.03320 0.03384 0.04734 0.10528 0.10634 Eigenvalues --- 0.11154 0.14301 0.35960 0.35972 0.36246 Eigenvalues --- 0.36277 0.65294 Angle between quadratic step and forces= 27.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00117766 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.58D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05308 0.00017 0.00000 0.00040 0.00040 2.05348 R2 2.05308 0.00017 0.00000 0.00040 0.00040 2.05348 R3 2.51311 0.00021 0.00000 0.00054 0.00054 2.51365 R4 2.05308 0.00017 0.00000 0.00040 0.00040 2.05348 R5 2.05308 0.00017 0.00000 0.00040 0.00040 2.05348 A1 2.02849 0.00027 0.00000 0.00237 0.00237 2.03086 A2 2.12735 -0.00013 0.00000 -0.00119 -0.00119 2.12616 A3 2.12735 -0.00013 0.00000 -0.00119 -0.00119 2.12616 A4 2.12735 -0.00013 0.00000 -0.00119 -0.00119 2.12616 A5 2.12735 -0.00013 0.00000 -0.00119 -0.00119 2.12616 A6 2.02849 0.00027 0.00000 0.00237 0.00237 2.03086 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 0.000265 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.001627 0.001800 YES RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-1.140031D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0864 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0864 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.3299 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0864 -DE/DX = 0.0002 ! ! R5 R(4,6) 1.0864 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 116.2237 -DE/DX = 0.0003 ! ! A2 A(2,1,4) 121.8881 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 121.8881 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 121.8881 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 121.8881 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 116.2237 -DE/DX = 0.0003 ! ! 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-262|Freq|RB3LYP|6-31G(d,p)|C2H4|XW6613|28-N ov-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,0.,0.,0.6649397712|H,0.,0.9224 760498,1.23886573|H,0.,-0.9224760498,1.23886573|C,0.,0.,-0.6649397712| H,0.,-0.9224760498,-1.23886573|H,0.,0.9224760498,-1.23886573||Version= EM64W-G09RevD.01|State=1-AG|HF=-78.5938068|RMSD=1.464e-010|RMSF=1.714e -004|ZeroPoint=0.0511339|Thermal=0.0541773|Dipole=0.,0.,0.|DipoleDeriv =-0.2646233,0.,0.,0.,0.1306544,0.,0.,0.,0.0069939,0.1323117,0.,0.,0.,- 0.0653272,-0.0763849,0.,-0.0566005,-0.003497,0.1323117,0.,0.,0.,-0.065 3272,0.0763849,0.,0.0566005,-0.003497,-0.2646233,0.,0.,0.,0.1306544,0. ,0.,0.,0.0069939,0.1323117,0.,0.,0.,-0.0653272,-0.0763849,0.,-0.056600 5,-0.003497,0.1323117,0.,0.,0.,-0.0653272,0.0763849,0.,0.0566005,-0.00 3497|Polar=8.8960191,0.,20.6764341,0.,0.,31.0816001|PG=D02H [C2"(C1.C1 ),SG(H4)]|NImag=0||0.10819712,0.,0.63838806,0.,0.,0.88005489,-0.036294 03,0.,0.,0.02421203,0.,-0.26630953,-0.12539849,0.,0.27595848,0.,-0.121 67864,-0.13166907,0.,0.13670322,0.13837837,-0.03629403,0.,0.,0.0025019 5,0.,0.,0.02421203,0.,-0.26630953,0.12539849,0.,-0.01643333,0.01401486 ,0.,0.27595848,0.,0.12167864,-0.13166907,0.,-0.01401486,0.00988849,0., -0.13670322,0.13837837,-0.04588114,0.,0.,0.00513605,0.,0.,0.00513605,0 .,0.,0.10819712,0.,-0.11343575,0.,0.,0.00383338,-0.02995637,0.,0.00383 338,0.02995637,0.,0.63838806,0.,0.,-0.59062163,0.,0.00208446,-0.013047 56,0.,-0.00208446,-0.01304756,0.,0.,0.88005489,0.00513605,0.,0.,0.0131 4533,0.,0.,-0.00870132,0.,0.,-0.03629403,0.,0.,0.02421203,0.,0.0038333 8,0.00208446,0.,0.00161849,0.00077130,0.,0.00133250,-0.00014563,0.,-0. 26630953,-0.12539849,0.,0.27595848,0.,-0.02995637,-0.01304756,0.,0.000 77130,-0.00499272,0.,0.00014563,0.00144248,0.,-0.12167864,-0.13166907, 0.,0.13670322,0.13837837,0.00513605,0.,0.,-0.00870132,0.,0.,0.01314533 ,0.,0.,-0.03629403,0.,0.,0.00250195,0.,0.,0.02421203,0.,0.00383338,-0. 00208446,0.,0.00133250,0.00014563,0.,0.00161849,-0.00077130,0.,-0.2663 0953,0.12539849,0.,-0.01643333,0.01401486,0.,0.27595848,0.,0.02995637, -0.01304756,0.,-0.00014563,0.00144248,0.,-0.00077130,-0.00499272,0.,0. 12167864,-0.13166907,0.,-0.01401486,0.00988849,0.,-0.13670322,0.138378 37||0.,0.,-0.00036177,0.,-0.00024737,0.00007442,0.,0.00024737,0.000074 42,0.,0.,0.00036177,0.,0.00024737,-0.00007442,0.,-0.00024737,-0.000074 42|||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN 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 Sat Nov 28 11:29:48 2015.