Entering Link 1 = C:\G09W\l1.exe PID= 1396. 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. 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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.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.60911 1.45593 -0.55438 H -1.14632 0.65336 -0.01902 H -2.13879 1.25571 -1.46226 C -1.52667 2.72513 -0.08651 H -1.79287 3.74727 -0.2576 H -1.00485 2.92621 0.82572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 145.5198 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 94.4802 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.4577 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.5423 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.5423 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.4577 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609106 1.455926 -0.554378 2 1 0 -1.146323 0.653356 -0.019015 3 1 0 -2.138790 1.255708 -1.462258 4 6 0 -1.526674 2.725129 -0.086515 5 1 0 -1.792867 3.747270 -0.257597 6 1 0 -1.004852 2.926215 0.825717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.317780 3.169739 2.789042 1.070000 0.000000 6 H 2.105120 2.428883 3.051432 1.070000 1.571200 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 0.699420 -0.007175 -0.000058 2 1 0 1.221233 0.926954 -0.003647 3 1 0 1.249318 -0.925053 0.003628 4 6 0 -0.655557 -0.031749 -0.000163 5 1 0 -1.526452 -0.653385 -0.003585 6 1 0 -1.207273 0.885030 0.004927 --------------------------------------------------------------------- Rotational constants (GHZ): 170.8348449 28.2037430 24.2074254 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.1909094153 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=882279. SCF Done: E(RHF) = -77.5771484158 A.U. after 10 cycles Convg = 0.4206D-08 -V/T = 2.0035 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17832 -11.17368 -1.02480 -0.81187 -0.62930 Alpha occ. eigenvalues -- -0.60672 -0.47972 -0.37170 Alpha virt. eigenvalues -- 0.17446 0.29642 0.31194 0.33256 0.43213 Alpha virt. eigenvalues -- 0.53879 0.88479 0.94768 0.99484 1.07166 Alpha virt. eigenvalues -- 1.09157 1.21460 1.31279 1.36058 1.40922 Alpha virt. eigenvalues -- 1.50009 1.66497 1.94069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154527 0.400198 0.388284 0.557720 -0.012045 -0.050460 2 H 0.400198 0.446158 -0.020293 -0.050214 0.001352 -0.003806 3 H 0.388284 -0.020293 0.467094 -0.052294 -0.001675 0.002761 4 C 0.557720 -0.050214 -0.052294 5.228174 0.376480 0.381429 5 H -0.012045 0.001352 -0.001675 0.376480 0.458673 -0.061156 6 H -0.050460 -0.003806 0.002761 0.381429 -0.061156 0.532812 Mulliken atomic charges: 1 1 C -0.438224 2 H 0.226605 3 H 0.216122 4 C -0.441295 5 H 0.238372 6 H 0.198420 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004504 4 C -0.004504 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 84.2894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1381 Y= 0.0990 Z= 0.0004 Tot= 0.1699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2358 YY= -12.9920 ZZ= -15.7273 XY= 0.1761 XZ= 0.0003 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0826 YY= 0.3263 ZZ= -2.4089 XY= 0.1761 XZ= 0.0003 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0161 YYY= 0.4466 ZZZ= 0.0011 XYY= 0.9437 XXY= -0.2673 XXZ= -0.0026 XZZ= -0.0870 YZZ= 0.0678 YYZ= 0.0021 XYZ= -0.0202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.7919 YYYY= -24.5456 ZZZZ= -16.5114 XXXY= 1.2576 XXXZ= 0.0071 YYYX= -0.1056 YYYZ= -0.0056 ZZZX= 0.0000 ZZZY= -0.0016 XXYY= -13.4590 XXZZ= -15.4181 YYZZ= -7.3247 XXYZ= -0.0016 YYXZ= -0.0019 ZZXY= 0.0332 N-N= 3.319090941534D+01 E-N=-2.462895825739D+02 KE= 7.730569437608D+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 -0.009015110 0.067908698 0.003159180 2 1 -0.000673426 -0.000854958 -0.000575250 3 1 0.000410587 -0.006479677 -0.001800894 4 6 0.022447689 -0.028819489 0.029389300 5 1 -0.026190676 -0.008386312 -0.044526847 6 1 0.013020936 -0.023368263 0.014354512 ------------------------------------------------------------------- Cartesian Forces: Max 0.067908698 RMS 0.024276811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056436205 RMS 0.024563766 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.53930 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 RFO step: Lambda=-3.49924618D-02 EMin= 2.68137393D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.08721584 RMS(Int)= 0.00714179 Iteration 2 RMS(Cart)= 0.00667478 RMS(Int)= 0.00002167 Iteration 3 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00006 0.00000 0.00011 0.00011 2.02212 R2 2.02201 0.00254 0.00000 0.00469 0.00469 2.02669 R3 2.56096 -0.05644 0.00000 -0.07392 -0.07392 2.48704 R4 2.02201 0.00562 0.00000 0.01039 0.01039 2.03239 R5 2.02201 0.01420 0.00000 0.02622 0.02622 2.04823 A1 2.09241 -0.00499 0.00000 -0.01923 -0.01923 2.07318 A2 2.09836 -0.00262 0.00000 -0.01012 -0.01012 2.08823 A3 2.09241 0.00761 0.00000 0.02936 0.02936 2.12177 A4 2.53980 -0.05205 0.00000 -0.20080 -0.20080 2.33899 A5 2.09440 -0.00110 0.00000 -0.00424 -0.00424 2.09015 A6 1.64899 0.05315 0.00000 0.20504 0.20504 1.85403 D1 3.13213 0.00023 0.00000 0.00286 0.00286 3.13498 D2 -0.00947 0.00044 0.00000 0.00532 0.00532 -0.00414 D3 -0.00947 0.00024 0.00000 0.00296 0.00296 -0.00650 D4 3.13213 0.00045 0.00000 0.00543 0.00543 3.13756 Item Value Threshold Converged? Maximum Force 0.056436 0.000450 NO RMS Force 0.024564 0.000300 NO Maximum Displacement 0.204688 0.001800 NO RMS Displacement 0.089583 0.001200 NO Predicted change in Energy=-1.799800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607970 1.500129 -0.540513 2 1 0 -1.155555 0.679369 -0.024079 3 1 0 -2.138669 1.307173 -1.452291 4 6 0 -1.503011 2.716280 -0.048544 5 1 0 -1.850472 3.683358 -0.365913 6 1 0 -0.962934 2.877295 0.877294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070061 0.000000 3 H 1.072480 1.844028 0.000000 4 C 1.316082 2.066478 2.088097 0.000000 5 H 2.203583 3.102210 2.628598 1.075496 0.000000 6 H 2.079142 2.383370 3.045423 1.083875 1.727144 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 -0.670250 -0.007749 0.000036 2 1 0 -1.194370 0.925161 0.002413 3 1 0 -1.236794 -0.918374 -0.001965 4 6 0 0.645812 -0.015079 -0.000250 5 1 0 1.388793 -0.792680 0.002818 6 1 0 1.188995 0.922862 -0.001976 --------------------------------------------------------------------- Rotational constants (GHZ): 157.5870326 30.1846016 25.3324335 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.6703074392 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=882279. SCF Done: E(RHF) = -77.5956942345 A.U. after 11 cycles Convg = 0.6446D-08 -V/T = 2.0025 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 -0.006485016 0.016705120 -0.006125014 2 1 -0.000820238 -0.003702920 -0.001857367 3 1 0.000619609 -0.003729017 -0.000388232 4 6 0.016325508 0.010753721 0.029175578 5 1 -0.010244430 -0.011673013 -0.019270785 6 1 0.000604567 -0.008353891 -0.001534181 ------------------------------------------------------------------- Cartesian Forces: Max 0.029175578 RMS 0.011326869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027864340 RMS 0.009593281 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.85D-02 DEPred=-1.80D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0037D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37245 R2 -0.00018 0.37233 R3 0.00513 -0.00186 0.61261 R4 -0.00070 0.00043 -0.01407 0.37463 R5 -0.00163 0.00090 -0.03049 0.00518 0.38377 A1 -0.00001 0.00034 -0.00791 0.00079 0.00198 A2 0.00053 -0.00046 0.01369 -0.00205 -0.00466 A3 -0.00052 0.00012 -0.00579 0.00126 0.00268 A4 0.00244 0.00053 0.00229 -0.00349 -0.00645 A5 0.00065 -0.00070 0.02007 -0.00284 -0.00653 A6 -0.00309 0.00017 -0.02236 0.00633 0.01297 D1 0.00000 -0.00001 0.00019 -0.00002 -0.00005 D2 -0.00003 0.00002 -0.00051 0.00008 0.00019 D3 0.00000 0.00000 0.00008 0.00000 -0.00001 D4 -0.00003 0.00002 -0.00061 0.00010 0.00022 A1 A2 A3 A4 A5 A1 0.15943 A2 -0.00036 0.16167 A3 0.00092 -0.00132 0.16039 A4 -0.00619 0.00512 0.00107 0.13518 A5 -0.00019 0.00219 -0.00200 0.00887 0.16276 A6 0.00639 -0.00732 0.00093 0.01594 -0.01163 D1 0.00001 0.00001 -0.00002 0.00015 0.00000 D2 0.00003 -0.00007 0.00005 -0.00012 -0.00010 D3 0.00002 0.00000 -0.00001 0.00010 -0.00001 D4 0.00003 -0.00009 0.00006 -0.00017 -0.00012 A6 D1 D2 D3 D4 A6 0.15569 D1 -0.00015 0.02681 D2 0.00023 0.00000 0.02682 D3 -0.00009 0.00000 0.00000 0.02681 D4 0.00029 0.00000 0.00000 0.00000 0.02682 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02682 0.11872 0.16000 Eigenvalues --- 0.16000 0.17247 0.37219 0.37230 0.37230 Eigenvalues --- 0.38231 0.62064 RFO step: Lambda=-3.79186183D-03 EMin= 2.68123708D-02 Quartic linear search produced a step of 0.63680. Iteration 1 RMS(Cart)= 0.08167770 RMS(Int)= 0.00907905 Iteration 2 RMS(Cart)= 0.01106452 RMS(Int)= 0.00008574 Iteration 3 RMS(Cart)= 0.00008841 RMS(Int)= 0.00000196 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02212 0.00160 0.00007 0.00684 0.00691 2.02903 R2 2.02669 0.00069 0.00298 -0.00074 0.00224 2.02893 R3 2.48704 -0.00491 -0.04707 0.04253 -0.00454 2.48249 R4 2.03239 -0.00150 0.00661 -0.01483 -0.00822 2.02417 R5 2.04823 -0.00225 0.01670 -0.03078 -0.01409 2.03414 A1 2.07318 -0.00515 -0.01225 -0.03369 -0.04594 2.02724 A2 2.08823 0.00274 -0.00645 0.03657 0.03012 2.11835 A3 2.12177 0.00241 0.01870 -0.00288 0.01582 2.13759 A4 2.33899 -0.02786 -0.12787 -0.09372 -0.22159 2.11740 A5 2.09015 0.00552 -0.00270 0.05891 0.05620 2.14635 A6 1.85403 0.02234 0.13057 0.03482 0.16539 2.01942 D1 3.13498 0.00024 0.00182 0.00742 0.00924 -3.13897 D2 -0.00414 0.00018 0.00339 -0.00002 0.00337 -0.00077 D3 -0.00650 0.00021 0.00189 0.00591 0.00780 0.00130 D4 3.13756 0.00015 0.00346 -0.00153 0.00193 3.13949 Item Value Threshold Converged? Maximum Force 0.027864 0.000450 NO RMS Force 0.009593 0.000300 NO Maximum Displacement 0.176761 0.001800 NO RMS Displacement 0.088950 0.001200 NO Predicted change in Energy=-5.623822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602748 1.529268 -0.525497 2 1 0 -1.178076 0.659589 -0.060546 3 1 0 -2.138315 1.362552 -1.440992 4 6 0 -1.468961 2.723133 0.006046 5 1 0 -1.895013 3.589820 -0.457299 6 1 0 -0.935498 2.899243 0.924242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073717 0.000000 3 H 1.073665 1.822594 0.000000 4 C 1.313678 2.085009 2.095980 0.000000 5 H 2.082293 3.042641 2.446951 1.071146 0.000000 6 H 2.103282 2.458597 3.066352 1.076420 1.818301 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 -0.657288 -0.001251 -0.000134 2 1 0 -1.214620 -0.918992 0.000719 3 1 0 -1.235399 0.903483 0.000461 4 6 0 0.656388 0.001111 -0.000404 5 1 0 1.211514 0.917182 0.001149 6 1 0 1.243909 -0.900830 0.000897 --------------------------------------------------------------------- Rotational constants (GHZ): 151.3334280 30.7817130 25.5788964 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7610444563 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=882279. SCF Done: E(RHF) = -77.6009127268 A.U. after 11 cycles Convg = 0.3045D-08 -V/T = 2.0022 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 0.001908569 -0.002954901 0.002447521 2 1 -0.000149333 -0.000721074 -0.000562119 3 1 0.000012615 0.000981499 0.000199320 4 6 -0.000440405 0.002800875 0.000542932 5 1 -0.000655612 0.002237238 -0.000715526 6 1 -0.000675834 -0.002343637 -0.001912127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954901 RMS 0.001565464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003084759 RMS 0.001530308 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.22D-03 DEPred=-5.62D-03 R= 9.28D-01 SS= 1.41D+00 RLast= 2.89D-01 DXNew= 8.4853D-01 8.6629D-01 Trust test= 9.28D-01 RLast= 2.89D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37241 R2 -0.00019 0.37240 R3 0.00545 -0.00239 0.61441 R4 -0.00083 0.00016 -0.01020 0.37491 R5 -0.00154 0.00122 -0.03383 0.00424 0.38498 A1 0.00010 0.00022 -0.00731 0.00164 0.00108 A2 0.00040 -0.00064 0.01624 -0.00189 -0.00514 A3 -0.00050 0.00042 -0.00893 0.00025 0.00406 A4 0.00305 -0.00050 0.00829 0.00279 -0.01305 A5 0.00073 -0.00025 0.01468 -0.00394 -0.00458 A6 -0.00378 0.00075 -0.02298 0.00114 0.01763 D1 0.00001 0.00002 -0.00013 -0.00008 0.00007 D2 -0.00003 0.00002 -0.00050 0.00005 0.00022 D3 0.00000 0.00001 -0.00008 -0.00005 0.00006 D4 -0.00004 0.00001 -0.00045 0.00008 0.00021 A1 A2 A3 A4 A5 A1 0.15949 A2 0.00031 0.16166 A3 0.00020 -0.00198 0.16178 A4 -0.00509 0.00975 -0.00466 0.14727 A5 -0.00134 0.00143 -0.00009 -0.00010 0.16516 A6 0.00643 -0.01117 0.00475 0.01283 -0.00505 D1 -0.00006 -0.00004 0.00009 -0.00040 0.00015 D2 0.00003 -0.00010 0.00007 -0.00013 -0.00006 D3 -0.00002 -0.00004 0.00006 -0.00018 0.00008 D4 0.00007 -0.00010 0.00003 0.00009 -0.00013 A6 D1 D2 D3 D4 A6 0.15223 D1 0.00025 0.02682 D2 0.00019 0.00000 0.02682 D3 0.00010 0.00001 0.00000 0.02682 D4 0.00004 0.00000 0.00000 0.00000 0.02682 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02682 0.02682 0.12599 0.16000 Eigenvalues --- 0.16600 0.17079 0.37214 0.37230 0.37374 Eigenvalues --- 0.38270 0.62304 RFO step: Lambda=-1.47103354D-04 EMin= 2.68134011D-02 Quartic linear search produced a step of -0.03663. Iteration 1 RMS(Cart)= 0.00821627 RMS(Int)= 0.00004610 Iteration 2 RMS(Cart)= 0.00004710 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02903 0.00028 -0.00025 0.00097 0.00072 2.02975 R2 2.02893 -0.00033 -0.00008 -0.00075 -0.00083 2.02810 R3 2.48249 0.00142 0.00017 0.00206 0.00222 2.48471 R4 2.02417 0.00238 0.00030 0.00593 0.00623 2.03040 R5 2.03414 -0.00235 0.00052 -0.00644 -0.00592 2.02822 A1 2.02724 0.00004 0.00168 -0.00154 0.00014 2.02738 A2 2.11835 0.00183 -0.00110 0.01202 0.01092 2.12927 A3 2.13759 -0.00187 -0.00058 -0.01048 -0.01106 2.12653 A4 2.11740 0.00206 0.00812 0.00287 0.01098 2.12838 A5 2.14635 -0.00308 -0.00206 -0.01656 -0.01862 2.12773 A6 2.01942 0.00102 -0.00606 0.01371 0.00764 2.02707 D1 -3.13897 -0.00015 -0.00034 -0.00494 -0.00528 3.13894 D2 -0.00077 0.00004 -0.00012 0.00166 0.00153 0.00076 D3 0.00130 -0.00006 -0.00029 -0.00168 -0.00197 -0.00067 D4 3.13949 0.00013 -0.00007 0.00492 0.00484 -3.13885 Item Value Threshold Converged? Maximum Force 0.003085 0.000450 NO RMS Force 0.001530 0.000300 NO Maximum Displacement 0.016701 0.001800 NO RMS Displacement 0.008225 0.001200 NO Predicted change in Energy=-8.169622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601110 1.527686 -0.520998 2 1 0 -1.176040 0.655774 -0.059730 3 1 0 -2.135783 1.365183 -1.437256 4 6 0 -1.472911 2.726290 0.004126 5 1 0 -1.896422 3.598267 -0.459252 6 1 0 -0.936346 2.890405 0.919064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074096 0.000000 3 H 1.073225 1.822621 0.000000 4 C 1.314854 2.092665 2.090357 0.000000 5 H 2.092446 3.055624 2.449581 1.074442 0.000000 6 H 2.091099 2.451340 3.052408 1.073288 1.822792 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 0.657458 0.000206 -0.000213 2 1 0 1.227027 -0.910438 0.000751 3 1 0 1.223247 0.912179 0.000791 4 6 0 -0.657396 -0.000385 -0.000402 5 1 0 -1.226334 0.911061 0.001053 6 1 0 -1.224313 -0.911730 0.001095 --------------------------------------------------------------------- Rotational constants (GHZ): 150.9380461 30.7692434 25.5589750 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7473921125 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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) 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=882279. SCF Done: E(RHF) = -77.6009864394 A.U. after 11 cycles Convg = 0.7575D-08 -V/T = 2.0023 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 0.000180513 -0.000183824 0.000024821 2 1 -0.000145217 0.000382206 0.000004142 3 1 -0.000222160 -0.000138638 -0.000251523 4 6 0.000041161 0.000503364 -0.000308346 5 1 0.000098671 -0.000576692 0.000226681 6 1 0.000047032 0.000013585 0.000304226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576692 RMS 0.000258716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000604677 RMS 0.000248433 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.37D-05 DEPred=-8.17D-05 R= 9.02D-01 SS= 1.41D+00 RLast= 3.01D-02 DXNew= 1.4270D+00 9.0242D-02 Trust test= 9.02D-01 RLast= 3.01D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37435 R2 -0.00211 0.37428 R3 0.00749 -0.00439 0.61544 R4 0.00605 -0.00645 -0.00903 0.39043 R5 -0.00704 0.00651 -0.03393 -0.00539 0.38986 A1 -0.00014 0.00046 -0.00760 0.00075 0.00177 A2 0.00497 -0.00503 0.01630 0.00665 -0.00967 A3 -0.00483 0.00457 -0.00870 -0.00740 0.00790 A4 0.00688 -0.00417 0.00901 0.00980 -0.01708 A5 -0.00539 0.00553 0.01751 -0.01179 -0.00261 A6 -0.00149 -0.00136 -0.02652 0.00200 0.01969 D1 -0.00089 0.00090 -0.00099 -0.00322 0.00254 D2 0.00018 -0.00019 -0.00030 0.00074 -0.00033 D3 -0.00024 0.00024 -0.00021 -0.00078 0.00058 D4 0.00084 -0.00085 0.00047 0.00318 -0.00228 A1 A2 A3 A4 A5 A1 0.15952 A2 -0.00027 0.16584 A3 0.00075 -0.00557 0.16482 A4 -0.00558 0.01332 -0.00774 0.15060 A5 -0.00055 -0.00103 0.00158 -0.00208 0.16287 A6 0.00613 -0.01229 0.00616 0.01148 -0.00080 D1 0.00005 -0.00210 0.00205 -0.00212 0.00290 D2 0.00000 0.00035 -0.00035 0.00024 -0.00063 D3 0.00001 -0.00048 0.00048 -0.00056 0.00065 D4 -0.00005 0.00197 -0.00192 0.00180 -0.00288 A6 D1 D2 D3 D4 A6 0.14932 D1 -0.00078 0.02724 D2 0.00039 -0.00010 0.02684 D3 -0.00009 0.00011 -0.00002 0.02684 D4 0.00108 -0.00041 0.00010 -0.00011 0.02721 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02682 0.02731 0.12520 0.15994 Eigenvalues --- 0.16205 0.17730 0.37005 0.37220 0.38155 Eigenvalues --- 0.40444 0.62497 RFO step: Lambda=-2.85125459D-06 EMin= 2.68117950D-02 Quartic linear search produced a step of -0.08595. Iteration 1 RMS(Cart)= 0.00164099 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02975 -0.00037 -0.00006 -0.00081 -0.00088 2.02887 R2 2.02810 0.00035 0.00007 0.00076 0.00083 2.02893 R3 2.48471 0.00005 -0.00019 0.00040 0.00021 2.48492 R4 2.03040 -0.00060 -0.00054 -0.00083 -0.00136 2.02904 R5 2.02822 0.00028 0.00051 0.00001 0.00052 2.02874 A1 2.02738 0.00006 -0.00001 0.00035 0.00034 2.02772 A2 2.12927 -0.00028 -0.00094 -0.00036 -0.00130 2.12797 A3 2.12653 0.00022 0.00095 0.00002 0.00097 2.12750 A4 2.12838 -0.00016 -0.00094 0.00038 -0.00057 2.12781 A5 2.12773 0.00007 0.00160 -0.00159 0.00000 2.12773 A6 2.02707 0.00009 -0.00066 0.00123 0.00057 2.02764 D1 3.13894 0.00016 0.00045 0.00488 0.00533 -3.13891 D2 0.00076 -0.00004 -0.00013 -0.00109 -0.00122 -0.00045 D3 -0.00067 0.00003 0.00017 0.00087 0.00104 0.00037 D4 -3.13885 -0.00016 -0.00042 -0.00509 -0.00551 3.13883 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.003073 0.001800 NO RMS Displacement 0.001641 0.001200 NO Predicted change in Energy=-2.086607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600125 1.528042 -0.522010 2 1 0 -1.176651 0.656816 -0.059063 3 1 0 -2.136742 1.364496 -1.437461 4 6 0 -1.471284 2.726649 0.003228 5 1 0 -1.896918 3.597515 -0.458621 6 1 0 -0.936892 2.890086 0.919881 --------------------------------------------------------------------- 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 2.091433 2.450166 3.053543 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): 150.9281251 30.7699437 25.5591734 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7479320122 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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) 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=882279. SCF Done: E(RHF) = -77.6009877255 A.U. after 11 cycles Convg = 0.1976D-08 -V/T = 2.0022 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 -0.000159649 0.000036168 0.000033883 2 1 0.000081648 0.000028707 -0.000017137 3 1 0.000078431 0.000008968 -0.000034743 4 6 -0.000226949 -0.000033263 0.000070573 5 1 0.000101684 -0.000050342 -0.000049613 6 1 0.000124835 0.000009763 -0.000002963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226949 RMS 0.000085565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000165246 RMS 0.000068575 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.29D-06 DEPred=-2.09D-06 R= 6.16D-01 SS= 1.41D+00 RLast= 8.27D-03 DXNew= 1.4270D+00 2.4801D-02 Trust test= 6.16D-01 RLast= 8.27D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36447 R2 0.00657 0.36670 R3 0.00594 -0.00277 0.61982 R4 -0.01251 0.01023 -0.00932 0.35779 R5 0.00278 -0.00243 -0.03564 0.01063 0.38272 A1 0.00285 -0.00227 -0.00782 0.00564 -0.00050 A2 -0.00421 0.00329 0.01716 -0.00877 -0.00249 A3 0.00136 -0.00101 -0.00934 0.00312 0.00300 A4 0.00203 0.00023 0.01082 0.00217 -0.01419 A5 -0.00674 0.00674 0.01696 -0.01408 -0.00135 A6 0.00472 -0.00697 -0.02778 0.01193 0.01553 D1 -0.00747 0.00765 0.00441 -0.00923 0.00262 D2 0.00066 -0.00073 -0.00105 0.00077 0.00005 D3 -0.00061 0.00068 0.00047 -0.00077 0.00023 D4 0.00752 -0.00771 -0.00500 0.00923 -0.00235 A1 A2 A3 A4 A5 A1 0.15886 A2 0.00195 0.15877 A3 -0.00081 -0.00072 0.16154 A4 -0.00441 0.01016 -0.00575 0.15007 A5 -0.00023 -0.00213 0.00236 -0.00325 0.16247 A6 0.00464 -0.00802 0.00339 0.01318 0.00078 D1 0.00004 -0.00320 0.00316 -0.00215 0.00213 D2 0.00012 0.00013 -0.00025 0.00004 -0.00057 D3 -0.00011 -0.00027 0.00038 -0.00039 0.00062 D4 -0.00003 0.00306 -0.00303 0.00180 -0.00209 A6 D1 D2 D3 D4 A6 0.14604 D1 0.00001 0.03953 D2 0.00053 -0.00197 0.02710 D3 -0.00023 0.00173 -0.00025 0.02704 D4 0.00029 -0.01296 0.00201 -0.00175 0.04003 ITU= 1 1 1 1 0 Eigenvalues --- 0.02677 0.02682 0.05124 0.12508 0.15453 Eigenvalues --- 0.16006 0.17029 0.34394 0.37228 0.37303 Eigenvalues --- 0.38251 0.62960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.74035568D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72283 0.27717 Iteration 1 RMS(Cart)= 0.00087044 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02887 0.00000 0.00024 -0.00040 -0.00015 2.02872 R2 2.02893 -0.00001 -0.00023 0.00036 0.00013 2.02906 R3 2.48492 -0.00006 -0.00006 0.00005 -0.00001 2.48491 R4 2.02904 -0.00006 0.00038 -0.00075 -0.00037 2.02867 R5 2.02874 0.00006 -0.00014 0.00034 0.00019 2.02894 A1 2.02772 0.00002 -0.00009 0.00023 0.00014 2.02785 A2 2.12797 -0.00005 0.00036 -0.00079 -0.00043 2.12754 A3 2.12750 0.00003 -0.00027 0.00056 0.00029 2.12779 A4 2.12781 -0.00003 0.00016 -0.00038 -0.00022 2.12759 A5 2.12773 0.00000 0.00000 0.00003 0.00003 2.12776 A6 2.02764 0.00003 -0.00016 0.00036 0.00020 2.02784 D1 -3.13891 -0.00016 -0.00148 -0.00175 -0.00322 3.14105 D2 -0.00045 0.00002 0.00034 -0.00001 0.00032 -0.00013 D3 0.00037 -0.00002 -0.00029 0.00001 -0.00028 0.00009 D4 3.13883 0.00017 0.00153 0.00174 0.00327 -3.14108 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.001660 0.001800 YES RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-5.755702D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,4) 1.315 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0737 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0736 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 116.1795 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9237 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8966 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.9144 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.9102 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.1752 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.1535 -DE/DX = -0.0002 ! ! D2 D(2,1,4,6) -0.026 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0213 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.1582 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600125 1.528042 -0.522010 2 1 0 -1.176651 0.656816 -0.059063 3 1 0 -2.136742 1.364496 -1.437461 4 6 0 -1.471284 2.726649 0.003228 5 1 0 -1.896918 3.597515 -0.458621 6 1 0 -0.936892 2.890086 0.919881 --------------------------------------------------------------------- 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 2.091433 2.450166 3.053543 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): 150.9281251 30.7699437 25.5591734 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16615 -11.16595 -1.03828 -0.78877 -0.64669 Alpha occ. eigenvalues -- -0.59086 -0.49894 -0.37972 Alpha virt. eigenvalues -- 0.18664 0.29875 0.31318 0.34374 0.43944 Alpha virt. eigenvalues -- 0.54536 0.87024 0.92600 0.99040 1.08021 Alpha virt. eigenvalues -- 1.11688 1.12836 1.32603 1.35643 1.41180 Alpha virt. eigenvalues -- 1.64628 1.66290 1.97409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203523 0.394512 0.394515 0.531223 -0.049197 -0.049213 2 H 0.394512 0.464442 -0.022408 -0.049184 0.002232 -0.002293 3 H 0.394515 -0.022408 0.464525 -0.049234 -0.002296 0.002235 4 C 0.531223 -0.049184 -0.049234 5.203522 0.394514 0.394510 5 H -0.049197 0.002232 -0.002296 0.394514 0.464490 -0.022414 6 H -0.049213 -0.002293 0.002235 0.394510 -0.022414 0.464490 Mulliken atomic charges: 1 1 C -0.425364 2 H 0.212698 3 H 0.212663 4 C -0.425353 5 H 0.212671 6 H 0.212684 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000003 4 C 0.000003 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 81.5985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0041 Tot= 0.0041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0960 YY= -12.3271 ZZ= -15.6230 XY= 0.0006 XZ= 0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2527 YY= 1.0216 ZZ= -2.2743 XY= 0.0006 XZ= 0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0002 ZZZ= 0.0056 XYY= -0.0001 XXY= -0.0007 XXZ= 0.0087 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0057 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.1307 YYYY= -24.7636 ZZZZ= -16.3218 XXXY= 0.0031 XXXZ= 0.0014 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0006 ZZZY= 0.0000 XXYY= -12.2762 XXZZ= -14.5573 YYZZ= -7.4685 XXYZ= 0.0000 YYXZ= 0.0008 ZZXY= 0.0000 N-N= 3.374793201225D+01 E-N=-2.475741687614D+02 KE= 7.742707148099D+01 1|1|UNPC-CHWS-281|FOpt|RHF|3-21G|C2H4|MW1008|09-Nov-2011|0||# opt hf/3 -21g geom=connectivity||Ethene optimisation||0,1|C,-1.6001251334,1.528 0422741,-0.5220101244|H,-1.176650514,0.6568157813,-0.0590628094|H,-2.1 367421946,1.3644963691,-1.4374605751|C,-1.4712844263,2.7266490422,0.00 32277285|H,-1.8969176971,3.5975146514,-0.458621108|H,-0.9368916647,2.8 90086352,0.9198812484||Version=IA32W-G09RevB.01|State=1-A|HF=-77.60098 77|RMSD=1.976e-009|RMSF=8.556e-005|Dipole=-0.0013549,-0.0002183,0.0008 497|Quadrupole=-0.986048,0.8569414,0.1291066,-0.2673286,1.0784704,0.23 56471|PG=C01 [X(C2H4)]||@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 09:42:27 2011.