Entering Link 1 = C:\G09W\l1.exe PID= 768. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=D:\3rdyearlab-mod3\Diels-Alder\MJWEthene_Opt_DFT.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Ethene optimisation DFT ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65749 0. -0.00026 H -1.22524 -0.91123 0.00082 H -1.22477 0.91156 0.00086 C 0.65748 -0.00005 -0.00036 H 1.22513 0.91135 0.001 H 1.22492 -0.91139 0.00104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 estimate D2E/DX2 ! ! R2 R(1,3) 1.0737 estimate D2E/DX2 ! ! R3 R(1,4) 1.315 estimate D2E/DX2 ! ! R4 R(4,5) 1.0737 estimate D2E/DX2 ! ! R5 R(4,6) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.1795 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.9237 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8966 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.9144 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.9102 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.1752 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.8465 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.026 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0213 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8418 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 -0.657486 -0.000002 -0.000256 2 1 0 -1.225243 -0.911231 0.000824 3 1 0 -1.224767 0.911560 0.000861 4 6 0 0.657479 -0.000046 -0.000364 5 1 0 1.225133 0.911349 0.000998 6 1 0 1.224923 -0.911389 0.001036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073632 0.000000 3 H 1.073664 1.822791 0.000000 4 C 1.314965 2.091626 2.091382 0.000000 5 H 2.091607 3.053873 2.449901 1.073720 0.000000 6 H 2.091434 2.450166 3.053544 1.073565 1.822738 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657486 -0.000002 -0.000256 2 1 0 -1.225243 -0.911231 0.000824 3 1 0 -1.224767 0.911560 0.000861 4 6 0 0.657479 -0.000046 -0.000364 5 1 0 1.225133 0.911349 0.000998 6 1 0 1.224923 -0.911389 0.001036 --------------------------------------------------------------------- Rotational constants (GHZ): 150.9281028 30.7699390 25.5591695 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7479294569 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=1202190. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5866197642 A.U. after 10 cycles Convg = 0.4762D-08 -V/T = 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17893 -10.17792 -0.75968 -0.57982 -0.46903 Alpha occ. eigenvalues -- -0.41928 -0.35360 -0.26896 Alpha virt. eigenvalues -- 0.02243 0.12598 0.14426 0.16364 0.24774 Alpha virt. eigenvalues -- 0.33716 0.47557 0.54689 0.56841 0.64010 Alpha virt. eigenvalues -- 0.65521 0.71106 0.85238 0.88333 0.94550 Alpha virt. eigenvalues -- 0.95412 1.11388 1.22612 1.46793 1.53889 Alpha virt. eigenvalues -- 1.83782 1.89619 2.01163 2.10416 2.31003 Alpha virt. eigenvalues -- 2.40239 2.72227 2.73561 4.10934 4.25080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899848 0.379767 0.379760 0.697683 -0.036026 -0.036050 2 H 0.379767 0.563055 -0.045295 -0.036034 0.005643 -0.009641 3 H 0.379760 -0.045295 0.563103 -0.036046 -0.009648 0.005647 4 C 0.697683 -0.036034 -0.036046 4.899853 0.379753 0.379774 5 H -0.036026 0.005643 -0.009648 0.379753 0.563091 -0.045300 6 H -0.036050 -0.009641 0.005647 0.379774 -0.045300 0.563076 Mulliken atomic charges: 1 1 C -0.284982 2 H 0.142505 3 H 0.142478 4 C -0.284984 5 H 0.142487 6 H 0.142496 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 4 C -0.000001 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 80.8350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0032 Tot= 0.0032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9930 YY= -12.1042 ZZ= -14.9220 XY= 0.0005 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0134 YY= 0.9022 ZZ= -1.9156 XY= 0.0005 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0001 ZZZ= 0.0046 XYY= -0.0001 XXY= -0.0007 XXZ= 0.0072 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0043 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.1563 YYYY= -25.6732 ZZZZ= -15.3933 XXXY= 0.0025 XXXZ= 0.0011 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0004 ZZZY= 0.0000 XXYY= -13.0931 XXZZ= -14.2228 YYZZ= -7.3740 XXYZ= 0.0000 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 3.374792945695D+01 E-N=-2.489735858531D+02 KE= 7.789449828131D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010302167 0.000062766 0.000102433 2 1 -0.005439299 -0.008553827 -0.000056135 3 1 -0.005453514 0.008526947 -0.000059069 4 6 0.010306524 0.000059835 0.000156205 5 1 0.005408531 0.008500190 -0.000070325 6 1 0.005479924 -0.008595911 -0.000073108 ------------------------------------------------------------------- Cartesian Forces: Max 0.010306524 RMS 0.005883341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021194979 RMS 0.007571448 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 0.36775 R2 0.00000 0.36771 R3 0.00000 0.00000 0.63203 R4 0.00000 0.00000 0.00000 0.36764 R5 0.00000 0.00000 0.00000 0.00000 0.36783 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 0.03214 D2 0.00000 0.00000 0.03214 D3 0.00000 0.00000 0.00000 0.03214 D4 0.00000 0.00000 0.00000 0.00000 0.03214 ITU= 0 Eigenvalues --- 0.03214 0.03214 0.03214 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.36764 0.36771 0.36775 Eigenvalues --- 0.36783 0.63203 RFO step: Lambda=-1.82116540D-03 EMin= 3.21360464D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02120278 RMS(Int)= 0.00001923 Iteration 2 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 0.01014 0.00000 0.02743 0.02743 2.05630 R2 2.02893 0.01012 0.00000 0.02739 0.02739 2.05632 R3 2.48492 0.02119 0.00000 0.03344 0.03344 2.51836 R4 2.02904 0.01007 0.00000 0.02727 0.02727 2.05631 R5 2.02874 0.01019 0.00000 0.02758 0.02758 2.05632 A1 2.02772 -0.00015 0.00000 -0.00091 -0.00091 2.02680 A2 2.12797 0.00004 0.00000 0.00026 0.00026 2.12823 A3 2.12750 0.00011 0.00000 0.00066 0.00066 2.12815 A4 2.12781 0.00006 0.00000 0.00036 0.00036 2.12817 A5 2.12773 0.00008 0.00000 0.00050 0.00050 2.12824 A6 2.02764 -0.00014 0.00000 -0.00086 -0.00086 2.02678 D1 -3.13891 -0.00013 0.00000 -0.00384 -0.00384 3.14043 D2 -0.00045 0.00002 0.00000 0.00047 0.00047 0.00001 D3 0.00037 -0.00001 0.00000 -0.00038 -0.00038 -0.00001 D4 3.13883 0.00013 0.00000 0.00392 0.00392 -3.14043 Item Value Threshold Converged? Maximum Force 0.021195 0.000450 NO RMS Force 0.007571 0.000300 NO Maximum Displacement 0.032194 0.001800 NO RMS Displacement 0.021204 0.001200 NO Predicted change in Energy=-9.143683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666327 0.000097 0.000836 2 1 0 -1.242064 -0.923261 0.000275 3 1 0 -1.241804 0.923630 0.000274 4 6 0 0.666333 -0.000045 0.000910 5 1 0 1.242015 0.923350 0.000402 6 1 0 1.241886 -0.923530 0.000402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088146 0.000000 3 H 1.088158 1.846891 0.000000 4 C 1.332660 2.119978 2.119943 0.000000 5 H 2.119946 3.095258 2.483819 1.088150 0.000000 6 H 2.119992 2.483950 3.095273 1.088157 1.846880 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666331 -0.000008 -0.000096 2 1 0 1.241967 -0.923429 0.000464 3 1 0 1.241909 0.923462 0.000465 4 6 0 -0.666329 -0.000003 -0.000171 5 1 0 -1.241910 0.923456 0.000337 6 1 0 -1.241984 -0.923424 0.000338 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0117241 29.9504117 24.8813797 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2982402724 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1202190. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5874520668 A.U. after 10 cycles Convg = 0.6632D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001390115 0.000007793 -0.000062215 2 1 0.000453364 0.000251613 0.000031370 3 1 0.000453737 -0.000259617 0.000031398 4 6 -0.001386254 -0.000002461 -0.000064257 5 1 -0.000452483 -0.000253887 0.000031838 6 1 -0.000458478 0.000256559 0.000031866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390115 RMS 0.000524592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002297215 RMS 0.000656935 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= -8.32D-04 DEPred=-9.14D-04 R= 9.10D-01 SS= 1.41D+00 RLast= 6.45D-02 DXNew= 5.0454D-01 1.9343D-01 Trust test= 9.10D-01 RLast= 6.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36918 R2 0.00147 0.36922 R3 0.01008 0.01015 0.66885 R4 0.00144 0.00148 0.01006 0.36910 R5 0.00146 0.00150 0.01018 0.00147 0.36932 A1 -0.00185 -0.00185 -0.00420 -0.00184 -0.00186 A2 0.00095 0.00095 0.00213 0.00094 0.00095 A3 0.00090 0.00090 0.00207 0.00090 0.00091 A4 0.00091 0.00091 0.00206 0.00091 0.00092 A5 0.00095 0.00095 0.00217 0.00095 0.00096 A6 -0.00186 -0.00186 -0.00423 -0.00185 -0.00188 D1 -0.00032 -0.00032 -0.00079 -0.00032 -0.00032 D2 0.00001 0.00001 0.00002 0.00001 0.00001 D3 0.00000 0.00000 -0.00002 0.00000 0.00000 D4 0.00032 0.00032 0.00079 0.00032 0.00032 A1 A2 A3 A4 A5 A1 0.16011 A2 -0.00005 0.16002 A3 -0.00006 0.00003 0.16003 A4 -0.00005 0.00002 0.00003 0.16002 A5 -0.00006 0.00003 0.00003 0.00003 0.16003 A6 0.00011 -0.00005 -0.00006 -0.00005 -0.00006 D1 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.00004 0.00002 0.00002 0.00002 0.00002 A6 D1 D2 D3 D4 A6 0.16011 D1 0.00004 0.03215 D2 0.00000 0.00000 0.03214 D3 0.00000 0.00000 0.00000 0.03214 D4 -0.00004 -0.00001 0.00000 0.00000 0.03215 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03214 0.03214 0.03215 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.36766 0.36773 0.36780 Eigenvalues --- 0.37241 0.67035 RFO step: Lambda=-3.38892994D-06 EMin= 3.21360415D-02 Quartic linear search produced a step of -0.06857. Iteration 1 RMS(Cart)= 0.00223741 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05630 -0.00045 -0.00188 0.00070 -0.00118 2.05511 R2 2.05632 -0.00046 -0.00188 0.00068 -0.00120 2.05512 R3 2.51836 -0.00230 -0.00229 -0.00109 -0.00339 2.51498 R4 2.05631 -0.00045 -0.00187 0.00068 -0.00119 2.05512 R5 2.05632 -0.00046 -0.00189 0.00069 -0.00120 2.05512 A1 2.02680 0.00034 0.00006 0.00194 0.00200 2.02880 A2 2.12823 -0.00018 -0.00002 -0.00100 -0.00102 2.12721 A3 2.12815 -0.00017 -0.00004 -0.00093 -0.00098 2.12718 A4 2.12817 -0.00017 -0.00002 -0.00096 -0.00098 2.12718 A5 2.12824 -0.00018 -0.00003 -0.00099 -0.00103 2.12721 A6 2.02678 0.00034 0.00006 0.00195 0.00201 2.02879 D1 3.14043 0.00005 0.00026 0.00145 0.00171 -3.14104 D2 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00002 D3 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 D4 -3.14043 -0.00005 -0.00027 -0.00145 -0.00172 3.14103 Item Value Threshold Converged? Maximum Force 0.002297 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.004119 0.001800 NO RMS Displacement 0.002237 0.001200 NO Predicted change in Energy=-5.936982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665429 0.000106 0.000313 2 1 0 -1.239893 -0.923306 0.000537 3 1 0 -1.239667 0.923661 0.000538 4 6 0 0.665439 -0.000037 0.000376 5 1 0 1.239882 0.923390 0.000667 6 1 0 1.239707 -0.923573 0.000668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087520 0.000000 3 H 1.087522 1.846968 0.000000 4 C 1.330869 2.117243 2.117226 0.000000 5 H 2.117231 3.091856 2.479549 1.087521 0.000000 6 H 2.117245 2.479600 3.091855 1.087521 1.846963 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665435 -0.000002 -0.000096 2 1 0 -1.239800 -0.923476 0.000128 3 1 0 -1.239771 0.923491 0.000129 4 6 0 0.665434 -0.000002 -0.000033 5 1 0 1.239778 0.923486 0.000258 6 1 0 1.239800 -0.923477 0.000259 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9990560 30.0397618 24.9426469 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3330763302 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=1202190. SCF Done: E(RB3LYP) = -78.5874582413 A.U. after 9 cycles Convg = 0.4426D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140948 0.000002254 0.000029268 2 1 0.000042346 -0.000005613 -0.000014821 3 1 0.000041384 0.000003835 -0.000014929 4 6 0.000142438 -0.000000066 0.000031323 5 1 -0.000042048 0.000004700 -0.000015366 6 1 -0.000043172 -0.000005111 -0.000015475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142438 RMS 0.000052783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057218 RMS 0.000030893 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.17D-06 DEPred=-5.94D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 5.93D-03 DXNew= 5.0454D-01 1.7777D-02 Trust test= 1.04D+00 RLast= 5.93D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36601 R2 -0.00175 0.36594 R3 0.00343 0.00338 0.69099 R4 -0.00174 -0.00175 0.00335 0.36590 R5 -0.00176 -0.00177 0.00339 -0.00176 0.36605 A1 0.00098 0.00103 0.00320 0.00101 0.00102 A2 -0.00053 -0.00055 -0.00184 -0.00054 -0.00055 A3 -0.00045 -0.00047 -0.00136 -0.00046 -0.00047 A4 -0.00047 -0.00049 -0.00150 -0.00048 -0.00049 A5 -0.00054 -0.00056 -0.00183 -0.00055 -0.00056 A6 0.00100 0.00105 0.00334 0.00103 0.00104 D1 -0.00084 -0.00084 -0.00549 -0.00084 -0.00085 D2 0.00000 0.00000 0.00001 0.00000 0.00000 D3 0.00000 0.00000 -0.00001 0.00000 0.00000 D4 0.00084 0.00084 0.00549 0.00084 0.00084 A1 A2 A3 A4 A5 A1 0.15751 A2 0.00130 0.15932 A3 0.00119 -0.00062 0.15943 A4 0.00122 -0.00064 -0.00058 0.15940 A5 0.00131 -0.00068 -0.00062 -0.00064 0.15931 A6 -0.00253 0.00132 0.00120 0.00124 0.00132 D1 0.00038 -0.00019 -0.00019 -0.00019 -0.00019 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.00038 0.00019 0.00019 0.00019 0.00019 A6 D1 D2 D3 D4 A6 0.15744 D1 0.00038 0.03242 D2 0.00000 0.00000 0.03214 D3 0.00000 0.00000 0.00000 0.03214 D4 -0.00038 -0.00028 0.00000 0.00000 0.03242 ITU= 1 1 0 Eigenvalues --- 0.03214 0.03214 0.03258 0.15231 0.16000 Eigenvalues --- 0.16000 0.16000 0.36064 0.36766 0.36773 Eigenvalues --- 0.36780 0.69129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.52096277D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00986 -0.00986 Iteration 1 RMS(Cart)= 0.00027349 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05511 -0.00002 -0.00001 -0.00004 -0.00006 2.05506 R2 2.05512 -0.00002 -0.00001 -0.00005 -0.00006 2.05506 R3 2.51498 0.00006 -0.00003 0.00010 0.00007 2.51504 R4 2.05512 -0.00002 -0.00001 -0.00005 -0.00006 2.05506 R5 2.05512 -0.00002 -0.00001 -0.00005 -0.00006 2.05506 A1 2.02880 0.00005 0.00002 0.00033 0.00035 2.02915 A2 2.12721 -0.00003 -0.00001 -0.00017 -0.00018 2.12702 A3 2.12718 -0.00002 -0.00001 -0.00015 -0.00016 2.12701 A4 2.12718 -0.00003 -0.00001 -0.00016 -0.00017 2.12702 A5 2.12721 -0.00003 -0.00001 -0.00017 -0.00018 2.12702 A6 2.02879 0.00005 0.00002 0.00033 0.00035 2.02915 D1 -3.14104 -0.00003 0.00002 -0.00083 -0.00081 3.14134 D2 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 3.14103 0.00003 -0.00002 0.00083 0.00082 -3.14134 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000480 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-5.314294D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3309 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0875 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2418 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 121.88 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8782 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8787 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.88 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2413 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 180.0319 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0009 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0007 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665429 0.000106 0.000313 2 1 0 -1.239893 -0.923306 0.000537 3 1 0 -1.239667 0.923661 0.000538 4 6 0 0.665439 -0.000037 0.000376 5 1 0 1.239882 0.923390 0.000667 6 1 0 1.239707 -0.923573 0.000668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087520 0.000000 3 H 1.087522 1.846968 0.000000 4 C 1.330869 2.117243 2.117226 0.000000 5 H 2.117231 3.091856 2.479549 1.087521 0.000000 6 H 2.117245 2.479600 3.091855 1.087521 1.846963 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665435 -0.000002 -0.000096 2 1 0 -1.239800 -0.923476 0.000128 3 1 0 -1.239771 0.923491 0.000129 4 6 0 0.665434 -0.000002 -0.000033 5 1 0 1.239778 0.923486 0.000258 6 1 0 1.239800 -0.923477 0.000259 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9990560 30.0397618 24.9426469 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18428 -10.18339 -0.75475 -0.57735 -0.46462 Alpha occ. eigenvalues -- -0.41647 -0.35317 -0.26664 Alpha virt. eigenvalues -- 0.01880 0.12239 0.14021 0.15753 0.24406 Alpha virt. eigenvalues -- 0.33243 0.48035 0.54845 0.56848 0.63727 Alpha virt. eigenvalues -- 0.65529 0.69905 0.84744 0.87216 0.93174 Alpha virt. eigenvalues -- 0.94111 1.10575 1.21546 1.46274 1.54517 Alpha virt. eigenvalues -- 1.83294 1.89017 1.98793 2.08823 2.28521 Alpha virt. eigenvalues -- 2.38629 2.70180 2.70539 4.09690 4.24631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914202 0.377533 0.377532 0.687137 -0.035478 -0.035478 2 H 0.377533 0.562380 -0.043576 -0.035478 0.005142 -0.008725 3 H 0.377532 -0.043576 0.562383 -0.035478 -0.008726 0.005142 4 C 0.687137 -0.035478 -0.035478 4.914203 0.377532 0.377532 5 H -0.035478 0.005142 -0.008726 0.377532 0.562383 -0.043577 6 H -0.035478 -0.008725 0.005142 0.377532 -0.043577 0.562381 Mulliken atomic charges: 1 1 C -0.285448 2 H 0.142725 3 H 0.142723 4 C -0.285448 5 H 0.142724 6 H 0.142724 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 82.2175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0007 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9955 YY= -12.1196 ZZ= -15.0312 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0533 YY= 0.9292 ZZ= -1.9824 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0009 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0015 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.7278 YYYY= -26.1766 ZZZZ= -15.5781 XXXY= 0.0000 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0014 ZZZY= 0.0000 XXYY= -13.2620 XXZZ= -14.5845 YYZZ= -7.5221 XXYZ= 0.0000 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 3.333307633017D+01 E-N=-2.480515323067D+02 KE= 7.777001231244D+01 1|1|UNPC-CHWS-281|FOpt|RB3LYP|6-31G(d)|C2H4|MW1008|09-Nov-2011|0||# op t b3lyp/6-31g(d) geom=connectivity||Ethene optimisation DFT||0,1|C,-0. 665429385,0.0001057998,0.000313193|H,-1.2398931793,-0.923306388,0.0005 366322|H,-1.2396666434,0.9236611778,0.0005377971|C,0.6654393086,-0.000 0366599,0.0003760305|H,1.2398823142,0.9233900986,0.0006666052|H,1.2397 065548,-0.9235729383,0.0006680719||Version=IA32W-G09RevB.01|State=1-A| HF=-78.5874582|RMSD=4.426e-009|RMSF=5.278e-005|Dipole=0.0000005,0.0000 013,0.0002639|Quadrupole=0.783075,0.690806,-1.473881,-0.0000034,0.0001 24,-0.0000002|PG=C01 [X(C2H4)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 09:44:02 2011.