Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1764. 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 15-Dec-2016 ****************************************** %chk=D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.53251 1.65635 0. H -6.17583 2.16074 -0.87365 H -7.60251 1.65636 0. C -6.01919 0.20441 0. H -6.37587 -0.29998 -0.87365 H -4.94919 0.2044 0. 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) 1.54 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 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 -6.532508 1.656347 0.000000 2 1 0 -6.175835 2.160745 -0.873652 3 1 0 -7.602508 1.656360 0.000000 4 6 0 -6.019192 0.204415 0.000000 5 1 0 -6.375867 -0.299984 -0.873650 6 1 0 -4.949192 0.204402 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468845 1.070000 0.000000 6 H 2.148263 2.468845 3.024610 1.070000 1.747303 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 -0.764852 -0.088886 -0.109206 2 1 0 -1.060908 -0.631089 0.764445 3 1 0 -1.235588 0.872003 -0.109206 4 6 0 0.764853 0.088886 -0.109206 5 1 0 1.060908 0.631091 0.764444 6 1 0 1.235587 -0.872004 -0.109204 --------------------------------------------------------------------- Rotational constants (GHZ): 129.1155701 24.2358811 23.0651087 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.9926156783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.166698397471 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0246 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.95126 -0.75062 -0.54823 -0.50840 -0.46928 Alpha occ. eigenvalues -- -0.32247 Alpha virt. eigenvalues -- -0.03314 0.15889 0.21002 0.21421 0.23126 Alpha virt. eigenvalues -- 0.23533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.289865 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.834594 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.875541 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.289865 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834594 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875541 Mulliken charges: 1 1 C -0.289865 2 H 0.165406 3 H 0.124459 4 C -0.289865 5 H 0.165406 6 H 0.124459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.6471 Tot= 1.6471 N-N= 2.699261567832D+01 E-N=-3.976795850310D+01 KE=-6.783349407559D+00 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 0.003786076 -0.151731744 -0.040687984 2 1 0.024763175 0.029529134 0.028074419 3 1 -0.006078157 0.009869050 0.012613581 4 6 -0.003786210 0.151731751 -0.040688088 5 1 -0.024763077 -0.029529107 0.028074516 6 1 0.006078192 -0.009869083 0.012613555 ------------------------------------------------------------------- Cartesian Forces: Max 0.151731751 RMS 0.055034511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113399659 RMS 0.039684654 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 0.28519 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 0.00237 D2 0.00000 0.00000 0.00237 D3 0.00000 0.00000 0.00000 0.00237 D4 0.00000 0.00000 0.00000 0.00000 0.00237 ITU= 0 Eigenvalues --- 0.00237 0.05087 0.05087 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-9.88909647D-02 EMin= 2.36824136D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.09079500 RMS(Int)= 0.02295245 Iteration 2 RMS(Cart)= 0.01663800 RMS(Int)= 0.00857461 Iteration 3 RMS(Cart)= 0.00048654 RMS(Int)= 0.00856234 Iteration 4 RMS(Cart)= 0.00000677 RMS(Int)= 0.00856234 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00856234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00075 0.00000 -0.00099 -0.00099 2.02101 R2 2.02201 0.00608 0.00000 0.00808 0.00808 2.03009 R3 2.91018 -0.11340 0.00000 -0.18492 -0.18492 2.72526 R4 2.02201 -0.00075 0.00000 -0.00099 -0.00099 2.02101 R5 2.02201 0.00608 0.00000 0.00808 0.00808 2.03009 A1 1.91063 0.00548 0.00000 0.05962 0.04443 1.95506 A2 1.91063 0.04528 0.00000 0.13273 0.12241 2.03304 A3 1.91063 0.02269 0.00000 0.07809 0.06747 1.97811 A4 1.91063 0.04528 0.00000 0.13273 0.12241 2.03304 A5 1.91063 0.02269 0.00000 0.07809 0.06747 1.97811 A6 1.91063 0.00548 0.00000 0.05962 0.04442 1.95506 D1 -1.04720 -0.06271 0.00000 -0.29105 -0.30104 -1.34824 D2 1.04720 -0.01438 0.00000 -0.08893 -0.08893 0.95827 D3 1.04719 -0.01438 0.00000 -0.08893 -0.08893 0.95827 D4 3.14159 0.03395 0.00000 0.11319 0.12318 -3.01841 Item Value Threshold Converged? Maximum Force 0.113400 0.000450 NO RMS Force 0.039685 0.000300 NO Maximum Displacement 0.192990 0.001800 NO RMS Displacement 0.102445 0.001200 NO Predicted change in Energy=-5.283364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.533826 1.603726 -0.062172 2 1 0 -6.146496 2.262871 -0.810021 3 1 0 -7.605433 1.648895 -0.001458 4 6 0 -6.017874 0.257036 -0.062172 5 1 0 -6.405206 -0.402110 -0.810019 6 1 0 -4.946267 0.211867 -0.001461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069474 0.000000 3 H 1.074275 1.777424 0.000000 4 C 1.442144 2.144574 2.112179 0.000000 5 H 2.144574 2.677509 2.510167 1.069474 0.000000 6 H 2.112179 2.510167 3.022617 1.074275 1.777424 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 -0.718158 -0.064759 -0.085892 2 1 0 -1.139511 -0.702692 0.661957 3 1 0 -1.230423 0.877560 -0.146606 4 6 0 0.718158 0.064759 -0.085892 5 1 0 1.139511 0.702694 0.661955 6 1 0 1.230423 -0.877561 -0.146603 --------------------------------------------------------------------- Rotational constants (GHZ): 136.7875968 26.4138757 24.4202107 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.2376730937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 0.004872 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111698393425 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 1.0163 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 -0.003037836 -0.108542136 -0.035586918 2 1 0.019988232 0.023267609 0.030079729 3 1 -0.005239027 0.007661621 0.005507205 4 6 0.003037727 0.108542136 -0.035587001 5 1 -0.019988138 -0.023267584 0.030079801 6 1 0.005239042 -0.007661646 0.005507184 ------------------------------------------------------------------- Cartesian Forces: Max 0.108542136 RMS 0.040850994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076665713 RMS 0.029203402 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.50D-02 DEPred=-5.28D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.0454D-01 1.3382D+00 Trust test= 1.04D+00 RLast= 4.46D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37241 R2 0.00005 0.37177 R3 0.00216 0.00879 0.21539 R4 0.00011 0.00005 0.00216 0.37241 R5 0.00005 -0.00053 0.00879 0.00005 0.37177 A1 -0.00054 -0.00114 0.00231 -0.00054 -0.00114 A2 -0.00088 -0.00325 0.02388 -0.00088 -0.00325 A3 -0.00062 -0.00177 0.00939 -0.00062 -0.00177 A4 -0.00088 -0.00325 0.02388 -0.00088 -0.00325 A5 -0.00062 -0.00177 0.00939 -0.00062 -0.00177 A6 -0.00054 -0.00114 0.00231 -0.00054 -0.00114 D1 0.00040 0.00006 0.00969 0.00040 0.00006 D2 -0.00011 0.00005 -0.00360 -0.00011 0.00005 D3 -0.00011 0.00005 -0.00360 -0.00011 0.00005 D4 -0.00062 0.00005 -0.01689 -0.00062 0.00005 A1 A2 A3 A4 A5 A1 0.16118 A2 -0.00043 0.15194 A3 0.00056 -0.00296 0.15933 A4 -0.00043 -0.00806 -0.00296 0.15194 A5 0.00056 -0.00296 -0.00067 -0.00296 0.15933 A6 0.00118 -0.00043 0.00056 -0.00043 0.00056 D1 -0.00221 -0.00386 -0.00260 -0.00386 -0.00260 D2 0.00071 0.00140 0.00089 0.00140 0.00089 D3 0.00071 0.00140 0.00089 0.00140 0.00089 D4 0.00362 0.00666 0.00438 0.00666 0.00438 A6 D1 D2 D3 D4 A6 0.16118 D1 -0.00221 0.00385 D2 0.00071 -0.00038 0.00246 D3 0.00071 -0.00038 0.00009 0.00246 D4 0.00362 -0.00224 0.00056 0.00056 0.00573 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.03097 0.04355 0.14120 0.16000 Eigenvalues --- 0.16000 0.16003 0.22416 0.37204 0.37230 Eigenvalues --- 0.37230 0.37282 RFO step: Lambda=-1.15821123D-02 EMin= 2.20809132D-03 Quartic linear search produced a step of 1.53952. Iteration 1 RMS(Cart)= 0.11763369 RMS(Int)= 0.22166153 Iteration 2 RMS(Cart)= 0.09086135 RMS(Int)= 0.12237482 Iteration 3 RMS(Cart)= 0.07168673 RMS(Int)= 0.04279595 Iteration 4 RMS(Cart)= 0.02264131 RMS(Int)= 0.03068111 Iteration 5 RMS(Cart)= 0.00135165 RMS(Int)= 0.03065606 Iteration 6 RMS(Cart)= 0.00004718 RMS(Int)= 0.03065602 Iteration 7 RMS(Cart)= 0.00000221 RMS(Int)= 0.03065602 Iteration 8 RMS(Cart)= 0.00000010 RMS(Int)= 0.03065602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02101 0.00055 -0.00153 0.00656 0.00503 2.02605 R2 2.03009 0.00586 0.01244 0.01292 0.02536 2.05545 R3 2.72526 -0.07667 -0.28469 -0.02391 -0.30859 2.41666 R4 2.02101 0.00055 -0.00153 0.00656 0.00503 2.02605 R5 2.03009 0.00586 0.01244 0.01292 0.02536 2.05545 A1 1.95506 -0.00225 0.06839 -0.03650 -0.01876 1.93630 A2 2.03304 0.03084 0.18845 0.03012 0.17374 2.20678 A3 1.97811 0.01326 0.10388 0.00464 0.06255 2.04066 A4 2.03304 0.03084 0.18845 0.03012 0.17374 2.20678 A5 1.97811 0.01326 0.10388 0.00464 0.06255 2.04066 A6 1.95506 -0.00225 0.06839 -0.03650 -0.01876 1.93630 D1 -1.34824 -0.05806 -0.46345 -0.41942 -0.90183 -2.25007 D2 0.95827 -0.01553 -0.13691 -0.43891 -0.57581 0.38246 D3 0.95827 -0.01553 -0.13691 -0.43891 -0.57581 0.38246 D4 -3.01841 0.02700 0.18964 -0.45839 -0.24979 3.01498 Item Value Threshold Converged? Maximum Force 0.076666 0.000450 NO RMS Force 0.029203 0.000300 NO Maximum Displacement 0.550552 0.001800 NO RMS Displacement 0.288047 0.001200 NO Predicted change in Energy=-8.557756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.527074 1.518383 -0.146807 2 1 0 -6.061622 2.409754 -0.518682 3 1 0 -7.610608 1.590975 -0.208163 4 6 0 -6.024626 0.342379 -0.146807 5 1 0 -6.490079 -0.548993 -0.518680 6 1 0 -4.941092 0.269787 -0.208165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072138 0.000000 3 H 1.087695 1.779376 0.000000 4 C 1.278843 2.100881 2.019430 0.000000 5 H 2.100881 2.989609 2.435460 1.072138 0.000000 6 H 2.019429 2.435460 2.978566 1.087695 1.779376 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 -0.639193 -0.017105 -0.054154 2 1 0 -1.254965 -0.812098 0.317720 3 1 0 -1.157375 0.937255 0.007202 4 6 0 0.639193 0.017105 -0.054154 5 1 0 1.254964 0.812099 0.317718 6 1 0 1.157375 -0.937255 0.007204 --------------------------------------------------------------------- Rotational constants (GHZ): 150.1971108 31.7038693 26.9002843 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.7916471999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.000000 0.000000 0.019158 Ang= 2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.504618447977E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0072 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 -0.057608290 0.057593591 -0.028242844 2 1 0.008596393 0.010520572 0.021641147 3 1 -0.006111185 0.009723458 0.006601727 4 6 0.057608210 -0.057593595 -0.028242920 5 1 -0.008596331 -0.010520556 0.021641177 6 1 0.006111202 -0.009723470 0.006601714 ------------------------------------------------------------------- Cartesian Forces: Max 0.057608290 RMS 0.030298125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093235712 RMS 0.027243474 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 2 3 DE= -6.12D-02 DEPred=-8.56D-02 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 1.31D+00 DXNew= 8.4853D-01 3.9164D+00 Trust test= 7.16D-01 RLast= 1.31D+00 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37261 R2 -0.00007 0.37081 R3 0.01200 0.02021 0.42119 R4 0.00030 -0.00007 0.01200 0.37261 R5 -0.00007 -0.00150 0.02021 -0.00007 0.37081 A1 -0.00061 -0.00049 -0.01116 -0.00061 -0.00049 A2 -0.00268 -0.00658 0.00690 -0.00268 -0.00658 A3 -0.00072 -0.00289 0.02376 -0.00072 -0.00289 A4 -0.00268 -0.00658 0.00690 -0.00268 -0.00658 A5 -0.00072 -0.00289 0.02376 -0.00072 -0.00289 A6 -0.00061 -0.00049 -0.01116 -0.00061 -0.00049 D1 0.00170 0.00148 0.03831 0.00170 0.00148 D2 0.00030 0.00003 0.01325 0.00030 0.00003 D3 0.00030 0.00003 0.01325 0.00030 0.00003 D4 -0.00111 -0.00143 -0.01180 -0.00111 -0.00143 A1 A2 A3 A4 A5 A1 0.16084 A2 0.00277 0.14976 A3 0.00129 -0.00701 0.15805 A4 0.00277 -0.01024 -0.00701 0.14976 A5 0.00129 -0.00701 -0.00195 -0.00701 0.15805 A6 0.00084 0.00277 0.00129 0.00277 0.00129 D1 -0.00393 -0.00647 -0.00081 -0.00647 -0.00081 D2 0.00045 -0.00143 0.00091 -0.00143 0.00091 D3 0.00045 -0.00143 0.00091 -0.00143 0.00091 D4 0.00482 0.00361 0.00263 0.00361 0.00263 A6 D1 D2 D3 D4 A6 0.16084 D1 -0.00393 0.00781 D2 0.00045 0.00186 0.00326 D3 0.00045 0.00186 0.00089 0.00326 D4 0.00482 -0.00172 -0.00009 -0.00009 0.00392 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.01041 0.01802 0.14020 0.16000 Eigenvalues --- 0.16000 0.16187 0.35609 0.37219 0.37230 Eigenvalues --- 0.37230 0.44462 RFO step: Lambda=-5.63718849D-02 EMin= 3.99813078D-03 Quartic linear search produced a step of 0.06948. Iteration 1 RMS(Cart)= 0.11631085 RMS(Int)= 0.09903408 Iteration 2 RMS(Cart)= 0.05302734 RMS(Int)= 0.03088236 Iteration 3 RMS(Cart)= 0.01770730 RMS(Int)= 0.01850021 Iteration 4 RMS(Cart)= 0.00051691 RMS(Int)= 0.01848985 Iteration 5 RMS(Cart)= 0.00000666 RMS(Int)= 0.01848985 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.01848985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02605 0.00497 0.00035 0.00879 0.00913 2.03518 R2 2.05545 0.00636 0.00176 0.00767 0.00943 2.06488 R3 2.41666 0.09324 -0.02144 0.26949 0.24805 2.66471 R4 2.02605 0.00497 0.00035 0.00879 0.00913 2.03518 R5 2.05545 0.00636 0.00176 0.00767 0.00943 2.06488 A1 1.93630 -0.00558 -0.00130 0.03359 0.00303 1.93934 A2 2.20678 0.00349 0.01207 0.04136 0.02422 2.23101 A3 2.04066 0.01444 0.00435 0.09547 0.07061 2.11126 A4 2.20678 0.00349 0.01207 0.04136 0.02422 2.23101 A5 2.04066 0.01444 0.00435 0.09547 0.07061 2.11126 A6 1.93630 -0.00558 -0.00130 0.03359 0.00303 1.93934 D1 -2.25007 -0.03537 -0.06266 -0.55045 -0.61451 -2.86457 D2 0.38246 -0.00700 -0.04001 -0.13142 -0.17142 0.21103 D3 0.38246 -0.00700 -0.04001 -0.13142 -0.17142 0.21103 D4 3.01498 0.02137 -0.01736 0.28762 0.27166 -2.99655 Item Value Threshold Converged? Maximum Force 0.093236 0.000450 NO RMS Force 0.027243 0.000300 NO Maximum Displacement 0.241678 0.001800 NO RMS Displacement 0.171663 0.001200 NO Predicted change in Energy=-4.556221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.575414 1.568629 -0.274698 2 1 0 -6.093360 2.524503 -0.392147 3 1 0 -7.660232 1.680540 -0.206807 4 6 0 -5.976286 0.292133 -0.274698 5 1 0 -6.458341 -0.663742 -0.392145 6 1 0 -4.891468 0.180222 -0.206809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076972 0.000000 3 H 1.092686 1.789334 0.000000 4 C 1.410105 2.238522 2.183565 0.000000 5 H 2.238522 3.209069 2.640937 1.076972 0.000000 6 H 2.183565 2.640937 3.149128 1.092686 1.789334 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 -0.705036 -0.004887 -0.006195 2 1 0 -1.359668 -0.851959 0.111254 3 1 0 -1.273727 0.925674 -0.074086 4 6 0 0.705036 0.004887 -0.006195 5 1 0 1.359668 0.851959 0.111252 6 1 0 1.273726 -0.925674 -0.074084 --------------------------------------------------------------------- Rotational constants (GHZ): 156.5907753 26.6506111 22.8502095 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.0961339911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002272 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.368611341815E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-08 -V/T= 1.0053 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 0.021694668 -0.085392780 -0.003320989 2 1 0.006323083 -0.007344693 0.006518752 3 1 0.006719668 -0.003414432 -0.003197765 4 6 -0.021694684 0.085392794 -0.003320997 5 1 -0.006323059 0.007344697 0.006518757 6 1 -0.006719676 0.003414415 -0.003197758 ------------------------------------------------------------------- Cartesian Forces: Max 0.085392794 RMS 0.029771489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101800694 RMS 0.026944645 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.36D-02 DEPred=-4.56D-02 R= 2.99D-01 Trust test= 2.99D-01 RLast= 7.64D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37265 R2 0.00007 0.37112 R3 0.01767 0.02979 0.61888 R4 0.00035 0.00007 0.01767 0.37265 R5 0.00007 -0.00118 0.02979 0.00007 0.37112 A1 -0.00260 -0.00336 -0.05103 -0.00260 -0.00336 A2 -0.00329 -0.00732 0.00368 -0.00329 -0.00732 A3 -0.00334 -0.00638 -0.01282 -0.00334 -0.00638 A4 -0.00329 -0.00732 0.00368 -0.00329 -0.00732 A5 -0.00334 -0.00638 -0.01282 -0.00334 -0.00638 A6 -0.00260 -0.00336 -0.05103 -0.00260 -0.00336 D1 -0.00261 -0.00472 -0.04810 -0.00261 -0.00472 D2 -0.00042 -0.00099 -0.00023 -0.00042 -0.00099 D3 -0.00042 -0.00099 -0.00023 -0.00042 -0.00099 D4 0.00176 0.00273 0.04764 0.00176 0.00273 A1 A2 A3 A4 A5 A1 0.16298 A2 -0.00024 0.14755 A3 -0.00223 -0.01316 0.14471 A4 -0.00024 -0.01245 -0.01316 0.14755 A5 -0.00223 -0.01316 -0.01529 -0.01316 0.14471 A6 0.00298 -0.00024 -0.00223 -0.00024 -0.00223 D1 0.00078 -0.01294 -0.00829 -0.01294 -0.00829 D2 0.00085 -0.00265 -0.00087 -0.00265 -0.00087 D3 0.00085 -0.00265 -0.00087 -0.00265 -0.00087 D4 0.00091 0.00764 0.00654 0.00764 0.00654 A6 D1 D2 D3 D4 A6 0.16298 D1 0.00078 0.01818 D2 0.00085 0.00276 0.00326 D3 0.00085 0.00276 0.00089 0.00326 D4 0.00091 -0.01031 -0.00097 -0.00097 0.01074 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00390 0.01975 0.14283 0.15847 Eigenvalues --- 0.16000 0.16000 0.36260 0.37225 0.37230 Eigenvalues --- 0.37230 0.64173 RFO step: Lambda=-1.15978168D-02 EMin= 2.48884834D-03 Quartic linear search produced a step of -0.33721. Iteration 1 RMS(Cart)= 0.08373259 RMS(Int)= 0.01492981 Iteration 2 RMS(Cart)= 0.01086378 RMS(Int)= 0.00341330 Iteration 3 RMS(Cart)= 0.00015453 RMS(Int)= 0.00340918 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00340918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03518 -0.00440 -0.00308 -0.00280 -0.00588 2.02930 R2 2.06488 -0.00722 -0.00318 -0.00697 -0.01015 2.05473 R3 2.66471 -0.10180 -0.08364 -0.10138 -0.18502 2.47969 R4 2.03518 -0.00440 -0.00308 -0.00280 -0.00588 2.02930 R5 2.06488 -0.00722 -0.00318 -0.00697 -0.01015 2.05473 A1 1.93934 0.00754 -0.00102 0.02600 0.03038 1.96972 A2 2.23101 -0.00958 -0.00817 -0.04178 -0.04457 2.18643 A3 2.11126 0.00215 -0.02381 0.03067 0.01224 2.12351 A4 2.23101 -0.00958 -0.00817 -0.04178 -0.04457 2.18643 A5 2.11126 0.00215 -0.02381 0.03067 0.01224 2.12351 A6 1.93934 0.00754 -0.00102 0.02600 0.03038 1.96972 D1 -2.86457 -0.00659 0.20722 -0.46050 -0.25368 -3.11825 D2 0.21103 -0.00400 0.05781 -0.14875 -0.09095 0.12008 D3 0.21103 -0.00400 0.05781 -0.14875 -0.09095 0.12008 D4 -2.99655 -0.00141 -0.09161 0.16299 0.07178 -2.92477 Item Value Threshold Converged? Maximum Force 0.101801 0.000450 NO RMS Force 0.026945 0.000300 NO Maximum Displacement 0.116820 0.001800 NO RMS Displacement 0.091195 0.001200 NO Predicted change in Energy=-1.304984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.565925 1.518871 -0.321183 2 1 0 -6.053786 2.462685 -0.331416 3 1 0 -7.643490 1.624141 -0.221052 4 6 0 -5.985775 0.341890 -0.321184 5 1 0 -6.497915 -0.601924 -0.331414 6 1 0 -4.908210 0.236620 -0.221055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073861 0.000000 3 H 1.087315 1.800693 0.000000 4 C 1.312196 2.121910 2.098145 0.000000 5 H 2.121910 3.096624 2.505970 1.073861 0.000000 6 H 2.098145 2.505970 3.067078 1.087315 1.800693 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 -0.656096 -0.001593 0.011237 2 1 0 -1.274096 -0.879743 0.021470 3 1 0 -1.229165 0.917003 -0.088894 4 6 0 0.656096 0.001593 0.011237 5 1 0 1.274096 0.879743 0.021468 6 1 0 1.229165 -0.917003 -0.088891 --------------------------------------------------------------------- Rotational constants (GHZ): 154.3492830 30.3207875 25.3914658 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5776988718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 -0.004430 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.268672836935E-01 A.U. after 10 cycles NFock= 9 Conv=0.18D-08 -V/T= 1.0038 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 -0.017934838 0.014587428 0.006392251 2 1 0.002580101 0.002674700 -0.000165603 3 1 -0.000007351 0.002170585 -0.006226640 4 6 0.017934844 -0.014587407 0.006392225 5 1 -0.002580095 -0.002674701 -0.000165595 6 1 0.000007338 -0.002170604 -0.006226639 ------------------------------------------------------------------- Cartesian Forces: Max 0.017934844 RMS 0.008384065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024222182 RMS 0.007095062 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.99D-03 DEPred=-1.30D-02 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 1.4270D+00 1.0677D+00 Trust test= 7.66D-01 RLast= 3.56D-01 DXMaxT set to 1.07D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37387 R2 0.00030 0.36998 R3 0.02958 0.02130 0.63725 R4 0.00157 0.00030 0.02958 0.37387 R5 0.00030 -0.00232 0.02130 0.00030 0.36998 A1 -0.00167 0.00002 -0.01299 -0.00167 0.00002 A2 -0.00198 -0.00664 0.02029 -0.00198 -0.00664 A3 -0.00088 -0.00283 0.03899 -0.00088 -0.00283 A4 -0.00198 -0.00664 0.02029 -0.00198 -0.00664 A5 -0.00088 -0.00283 0.03899 -0.00088 -0.00283 A6 -0.00167 0.00002 -0.01299 -0.00167 0.00002 D1 0.00110 -0.00077 0.01729 0.00110 -0.00077 D2 -0.00021 -0.00096 0.00174 -0.00021 -0.00096 D3 -0.00021 -0.00096 0.00174 -0.00021 -0.00096 D4 -0.00153 -0.00115 -0.01381 -0.00153 -0.00115 A1 A2 A3 A4 A5 A1 0.15501 A2 -0.00039 0.14881 A3 -0.00871 -0.01162 0.14164 A4 -0.00039 -0.01119 -0.01162 0.14881 A5 -0.00871 -0.01162 -0.01836 -0.01162 0.14164 A6 -0.00499 -0.00039 -0.00871 -0.00039 -0.00871 D1 -0.00519 -0.01012 -0.00928 -0.01012 -0.00928 D2 0.00102 -0.00242 -0.00044 -0.00242 -0.00044 D3 0.00102 -0.00242 -0.00044 -0.00242 -0.00044 D4 0.00724 0.00527 0.00840 0.00527 0.00840 A6 D1 D2 D3 D4 A6 0.15501 D1 -0.00519 0.02052 D2 0.00102 0.00341 0.00330 D3 0.00102 0.00341 0.00093 0.00330 D4 0.00724 -0.01134 -0.00155 -0.00155 0.01061 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00354 0.02568 0.14175 0.15427 Eigenvalues --- 0.16000 0.16000 0.36314 0.37133 0.37230 Eigenvalues --- 0.37230 0.65311 RFO step: Lambda=-7.00169719D-03 EMin= 2.64790997D-03 Quartic linear search produced a step of -0.14890. Iteration 1 RMS(Cart)= 0.08236350 RMS(Int)= 0.11105919 Iteration 2 RMS(Cart)= 0.06436864 RMS(Int)= 0.03521189 Iteration 3 RMS(Cart)= 0.02668745 RMS(Int)= 0.00413443 Iteration 4 RMS(Cart)= 0.00088801 RMS(Int)= 0.00401612 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00401612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02930 0.00358 0.00088 0.00388 0.00475 2.03405 R2 2.05473 -0.00036 0.00151 -0.00867 -0.00716 2.04757 R3 2.47969 0.02422 0.02755 -0.00042 0.02714 2.50683 R4 2.02930 0.00358 0.00088 0.00388 0.00475 2.03405 R5 2.05473 -0.00036 0.00151 -0.00867 -0.00716 2.04757 A1 1.96972 -0.00092 -0.00452 0.02054 0.00964 1.97936 A2 2.18643 -0.00293 0.00664 -0.03994 -0.03962 2.14681 A3 2.12351 0.00425 -0.00182 0.03459 0.02645 2.14996 A4 2.18643 -0.00293 0.00664 -0.03994 -0.03962 2.14681 A5 2.12351 0.00425 -0.00182 0.03459 0.02645 2.14996 A6 1.96972 -0.00092 -0.00452 0.02054 0.00964 1.97936 D1 -3.11825 0.00288 0.03777 -0.15212 -0.11501 3.04993 D2 0.12008 -0.00261 0.01354 -0.36117 -0.34763 -0.22754 D3 0.12008 -0.00261 0.01354 -0.36117 -0.34763 -0.22754 D4 -2.92477 -0.00810 -0.01069 -0.57022 -0.58025 2.77817 Item Value Threshold Converged? Maximum Force 0.024222 0.000450 NO RMS Force 0.007095 0.000300 NO Maximum Displacement 0.365096 0.001800 NO RMS Displacement 0.165792 0.001200 NO Predicted change in Energy=-5.507519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.582461 1.518536 -0.250378 2 1 0 -6.053870 2.455267 -0.209021 3 1 0 -7.647486 1.632111 -0.414253 4 6 0 -5.969239 0.342225 -0.250378 5 1 0 -6.497830 -0.594505 -0.209019 6 1 0 -4.904215 0.228651 -0.414255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076375 0.000000 3 H 1.083527 1.805358 0.000000 4 C 1.326555 2.115140 2.123010 0.000000 5 H 2.115140 3.081917 2.514289 1.076375 0.000000 6 H 2.123010 2.514289 3.081433 1.083527 1.805358 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 -0.663277 0.000999 -0.015315 2 1 0 -1.250922 -0.899860 -0.056672 3 1 0 -1.254969 0.893790 0.148560 4 6 0 0.663277 -0.000999 -0.015315 5 1 0 1.250921 0.899860 -0.056674 6 1 0 1.254969 -0.893789 0.148562 --------------------------------------------------------------------- Rotational constants (GHZ): 153.2467042 29.8290294 25.1063492 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5192818337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 -0.005975 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.283339596704E-01 A.U. after 10 cycles NFock= 9 Conv=0.15D-08 -V/T= 1.0041 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 -0.000869462 0.000968450 -0.008692486 2 1 0.000773936 0.003080248 -0.001183263 3 1 -0.000663110 0.000133681 0.009875757 4 6 0.000869439 -0.000968449 -0.008692526 5 1 -0.000773936 -0.003080255 -0.001183248 6 1 0.000663134 -0.000133675 0.009875766 ------------------------------------------------------------------- Cartesian Forces: Max 0.009875766 RMS 0.004554958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012169652 RMS 0.004017311 Search for a local minimum. Step number 6 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 4 6 5 DE= 1.47D-03 DEPred=-5.51D-03 R=-2.66D-01 Trust test=-2.66D-01 RLast= 7.73D-01 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37038 R2 0.00056 0.36998 R3 0.00829 0.02339 0.52377 R4 -0.00193 0.00056 0.00829 0.37038 R5 0.00056 -0.00232 0.02339 0.00056 0.36998 A1 0.00194 -0.00022 0.00971 0.00194 -0.00022 A2 0.00348 -0.00713 0.05083 0.00348 -0.00713 A3 -0.00235 -0.00263 0.03283 -0.00235 -0.00263 A4 0.00348 -0.00713 0.05083 0.00348 -0.00713 A5 -0.00235 -0.00263 0.03283 -0.00235 -0.00263 A6 0.00194 -0.00022 0.00971 0.00194 -0.00022 D1 -0.00123 -0.00044 0.00809 -0.00123 -0.00044 D2 0.00025 -0.00121 -0.00245 0.00025 -0.00121 D3 0.00025 -0.00121 -0.00245 0.00025 -0.00121 D4 0.00173 -0.00198 -0.01299 0.00173 -0.00198 A1 A2 A3 A4 A5 A1 0.15130 A2 -0.00614 0.14074 A3 -0.00707 -0.00979 0.14151 A4 -0.00614 -0.01926 -0.00979 0.14074 A5 -0.00707 -0.00979 -0.01849 -0.00979 0.14151 A6 -0.00870 -0.00614 -0.00707 -0.00614 -0.00707 D1 -0.00257 -0.00731 -0.00939 -0.00731 -0.00939 D2 0.00024 -0.00198 -0.00146 -0.00198 -0.00146 D3 0.00024 -0.00198 -0.00146 -0.00198 -0.00146 D4 0.00304 0.00335 0.00647 0.00335 0.00647 A6 D1 D2 D3 D4 A6 0.15130 D1 -0.00257 0.02051 D2 0.00024 0.00154 0.00630 D3 0.00024 0.00154 0.00393 0.00630 D4 0.00304 -0.01506 0.00631 0.00631 0.03006 ITU= -1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58940. Iteration 1 RMS(Cart)= 0.07487316 RMS(Int)= 0.03382637 Iteration 2 RMS(Cart)= 0.02620360 RMS(Int)= 0.00140248 Iteration 3 RMS(Cart)= 0.00085429 RMS(Int)= 0.00104948 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00104948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03405 0.00302 -0.00280 0.00000 -0.00280 2.03125 R2 2.04757 -0.00083 0.00422 0.00000 0.00422 2.05179 R3 2.50683 0.00406 -0.01599 0.00000 -0.01599 2.49083 R4 2.03405 0.00302 -0.00280 0.00000 -0.00280 2.03125 R5 2.04757 -0.00083 0.00422 0.00000 0.00422 2.05179 A1 1.97936 -0.00105 -0.00568 0.00000 -0.00402 1.97533 A2 2.14681 0.00073 0.02335 0.00000 0.02501 2.17182 A3 2.14996 0.00110 -0.01559 0.00000 -0.01393 2.13603 A4 2.14681 0.00073 0.02335 0.00000 0.02501 2.17182 A5 2.14996 0.00110 -0.01559 0.00000 -0.01393 2.13603 A6 1.97936 -0.00105 -0.00568 0.00000 -0.00402 1.97533 D1 3.04993 -0.00268 0.06779 0.00000 0.06778 3.11771 D2 -0.22754 0.00475 0.20489 0.00000 0.20489 -0.02265 D3 -0.22754 0.00475 0.20489 0.00000 0.20489 -0.02265 D4 2.77817 0.01217 0.34200 0.00000 0.34200 3.12017 Item Value Threshold Converged? Maximum Force 0.012170 0.000450 NO RMS Force 0.004017 0.000300 NO Maximum Displacement 0.213464 0.001800 NO RMS Displacement 0.097097 0.001200 NO Predicted change in Energy=-1.388228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.571463 1.519409 -0.291472 2 1 0 -6.051826 2.460292 -0.280887 3 1 0 -7.651741 1.627927 -0.301292 4 6 0 -5.980237 0.341352 -0.291472 5 1 0 -6.499874 -0.599531 -0.280885 6 1 0 -4.899959 0.232834 -0.301295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074893 0.000000 3 H 1.085759 1.803601 0.000000 4 C 1.318092 2.120175 2.109336 0.000000 5 H 2.120175 3.092452 2.507744 1.074893 0.000000 6 H 2.109336 2.507744 3.085221 1.085759 1.803601 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 -0.659042 -0.002296 0.000096 2 1 0 -1.263791 -0.890870 -0.010489 3 1 0 -1.243777 0.912505 0.009916 4 6 0 0.659042 0.002296 0.000096 5 1 0 1.263791 0.890870 -0.010491 6 1 0 1.243777 -0.912505 0.009918 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1446324 30.1502421 25.2187854 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5513668772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Lowest energy guess from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003054 Ang= -0.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002928 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.253733553022E-01 A.U. after 7 cycles NFock= 6 Conv=0.92D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011644865 0.007821920 0.000027384 2 1 0.001758097 0.002693250 -0.000564454 3 1 0.000726723 0.001419872 0.000537078 4 6 0.011644860 -0.007821908 0.000027351 5 1 -0.001758093 -0.002693253 -0.000564444 6 1 -0.000726723 -0.001419881 0.000537084 ------------------------------------------------------------------- Cartesian Forces: Max 0.011644865 RMS 0.004833697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014775765 RMS 0.004123818 Search for a local minimum. Step number 7 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 4 6 5 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37209 R2 0.00140 0.36931 R3 0.02831 0.02199 0.63804 R4 -0.00021 0.00140 0.02831 0.37209 R5 0.00140 -0.00299 0.02199 0.00140 0.36931 A1 0.00012 -0.00105 -0.01137 0.00012 -0.00105 A2 0.00350 -0.00976 0.02371 0.00350 -0.00976 A3 -0.00204 -0.00239 0.03798 -0.00204 -0.00239 A4 0.00350 -0.00976 0.02371 0.00350 -0.00976 A5 -0.00204 -0.00239 0.03798 -0.00204 -0.00239 A6 0.00012 -0.00105 -0.01137 0.00012 -0.00105 D1 0.00022 -0.00043 0.01727 0.00022 -0.00043 D2 0.00071 -0.00121 0.00141 0.00071 -0.00121 D3 0.00071 -0.00121 0.00141 0.00071 -0.00121 D4 0.00120 -0.00200 -0.01445 0.00120 -0.00200 A1 A2 A3 A4 A5 A1 0.15316 A2 -0.00597 0.13453 A3 -0.00738 -0.00995 0.14228 A4 -0.00597 -0.02547 -0.00995 0.13453 A5 -0.00738 -0.00995 -0.01772 -0.00995 0.14228 A6 -0.00684 -0.00597 -0.00738 -0.00597 -0.00738 D1 -0.00418 -0.00913 -0.00870 -0.00913 -0.00870 D2 -0.00007 -0.00226 -0.00199 -0.00226 -0.00199 D3 -0.00007 -0.00226 -0.00199 -0.00226 -0.00199 D4 0.00404 0.00460 0.00471 0.00460 0.00471 A6 D1 D2 D3 D4 A6 0.15316 D1 -0.00418 0.02129 D2 -0.00007 0.00176 0.00647 D3 -0.00007 0.00176 0.00410 0.00647 D4 0.00404 -0.01540 0.00644 0.00644 0.03065 ITU= 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01647 0.04218 0.13300 0.14541 Eigenvalues --- 0.16000 0.16000 0.36315 0.36752 0.37230 Eigenvalues --- 0.37230 0.65300 RFO step: Lambda=-5.02873020D-04 EMin= 2.36828694D-03 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.01326956 RMS(Int)= 0.00010935 Iteration 2 RMS(Cart)= 0.00009167 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03125 0.00320 0.00000 0.00714 0.00714 2.03839 R2 2.05179 -0.00059 0.00000 -0.00310 -0.00310 2.04868 R3 2.49083 0.01478 0.00001 0.02186 0.02186 2.51270 R4 2.03125 0.00320 0.00000 0.00714 0.00714 2.03839 R5 2.05179 -0.00059 0.00000 -0.00310 -0.00310 2.04868 A1 1.97533 -0.00086 0.00000 -0.00167 -0.00167 1.97367 A2 2.17182 -0.00133 -0.00001 -0.01118 -0.01119 2.16063 A3 2.13603 0.00219 0.00001 0.01285 0.01285 2.14888 A4 2.17182 -0.00133 -0.00001 -0.01118 -0.01119 2.16063 A5 2.13603 0.00219 0.00001 0.01285 0.01285 2.14888 A6 1.97533 -0.00086 0.00000 -0.00167 -0.00167 1.97367 D1 3.11771 0.00052 -0.00003 0.01995 0.01993 3.13764 D2 -0.02265 0.00048 -0.00008 0.02187 0.02179 -0.00087 D3 -0.02265 0.00048 -0.00008 0.02187 0.02179 -0.00087 D4 3.12017 0.00043 -0.00013 0.02378 0.02365 -3.13937 Item Value Threshold Converged? Maximum Force 0.014776 0.000450 NO RMS Force 0.004124 0.000300 NO Maximum Displacement 0.019196 0.001800 NO RMS Displacement 0.013250 0.001200 NO Predicted change in Energy=-2.522262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.578674 1.522240 -0.292144 2 1 0 -6.053942 2.464676 -0.290373 3 1 0 -7.656801 1.636038 -0.291134 4 6 0 -5.973026 0.338521 -0.292145 5 1 0 -6.497758 -0.603915 -0.290371 6 1 0 -4.894899 0.224723 -0.291137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078671 0.000000 3 H 1.084117 1.804383 0.000000 4 C 1.329661 2.127695 2.125711 0.000000 5 H 2.127694 3.100519 2.522056 1.078671 0.000000 6 H 2.125711 2.522056 3.101598 1.084117 1.804383 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 -0.664830 -0.001219 0.000348 2 1 0 -1.263170 -0.898726 -0.001424 3 1 0 -1.258877 0.905652 -0.000663 4 6 0 0.664830 0.001219 0.000348 5 1 0 1.263170 0.898726 -0.001426 6 1 0 1.258877 -0.905652 -0.000660 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0160015 29.6958871 24.8957490 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4888954233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001917 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251358520390E-01 A.U. after 9 cycles NFock= 8 Conv=0.17D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001088600 -0.004163347 0.000194895 2 1 0.000768972 0.000828462 -0.000117169 3 1 0.001079989 0.000106425 -0.000077761 4 6 0.001088599 0.004163353 0.000195035 5 1 -0.000768971 -0.000828465 -0.000117204 6 1 -0.001079990 -0.000106429 -0.000077796 ------------------------------------------------------------------- Cartesian Forces: Max 0.004163353 RMS 0.001528678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003220443 RMS 0.001035847 Search for a local minimum. Step number 8 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 4 6 5 7 8 DE= -2.38D-04 DEPred=-2.52D-04 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 8.9787D-01 1.6680D-01 Trust test= 9.42D-01 RLast= 5.56D-02 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35916 R2 0.00779 0.36847 R3 0.00593 0.05585 0.82475 R4 -0.01314 0.00779 0.00593 0.35916 R5 0.00779 -0.00383 0.05585 0.00779 0.36847 A1 -0.00047 -0.00212 -0.02591 -0.00047 -0.00212 A2 0.00772 -0.01260 0.02301 0.00772 -0.01260 A3 -0.01284 0.00338 0.02372 -0.01284 0.00338 A4 0.00772 -0.01260 0.02301 0.00772 -0.01260 A5 -0.01284 0.00338 0.02372 -0.01284 0.00338 A6 -0.00047 -0.00212 -0.02591 -0.00047 -0.00212 D1 -0.00217 0.00088 0.01462 -0.00217 0.00088 D2 0.00050 -0.00106 0.00110 0.00050 -0.00106 D3 0.00050 -0.00106 0.00110 0.00050 -0.00106 D4 0.00317 -0.00299 -0.01242 0.00317 -0.00299 A1 A2 A3 A4 A5 A1 0.15392 A2 -0.00551 0.13336 A3 -0.00800 -0.00643 0.13326 A4 -0.00551 -0.02664 -0.00643 0.13336 A5 -0.00800 -0.00643 -0.02674 -0.00643 0.13326 A6 -0.00608 -0.00551 -0.00800 -0.00551 -0.00800 D1 -0.00433 -0.00830 -0.01085 -0.00830 -0.01085 D2 -0.00023 -0.00220 -0.00201 -0.00220 -0.00201 D3 -0.00023 -0.00220 -0.00201 -0.00220 -0.00201 D4 0.00387 0.00390 0.00683 0.00390 0.00683 A6 D1 D2 D3 D4 A6 0.15392 D1 -0.00433 0.02088 D2 -0.00023 0.00174 0.00653 D3 -0.00023 0.00174 0.00416 0.00653 D4 0.00387 -0.01504 0.00659 0.00659 0.03058 ITU= 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01662 0.04161 0.11328 0.14355 Eigenvalues --- 0.16000 0.16000 0.34061 0.36371 0.37230 Eigenvalues --- 0.37230 0.84305 RFO step: Lambda=-4.04260422D-05 EMin= 2.36852842D-03 Quartic linear search produced a step of -0.04559. Iteration 1 RMS(Cart)= 0.00295333 RMS(Int)= 0.00002509 Iteration 2 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03839 0.00110 -0.00033 0.00446 0.00413 2.04252 R2 2.04868 -0.00106 0.00014 -0.00314 -0.00300 2.04568 R3 2.51270 -0.00322 -0.00100 -0.00294 -0.00394 2.50876 R4 2.03839 0.00110 -0.00033 0.00446 0.00413 2.04252 R5 2.04868 -0.00106 0.00014 -0.00314 -0.00300 2.04568 A1 1.97367 0.00003 0.00008 -0.00093 -0.00086 1.97281 A2 2.16063 -0.00051 0.00051 -0.00550 -0.00500 2.15563 A3 2.14888 0.00048 -0.00059 0.00645 0.00585 2.15473 A4 2.16063 -0.00051 0.00051 -0.00550 -0.00500 2.15563 A5 2.14888 0.00048 -0.00059 0.00645 0.00585 2.15473 A6 1.97367 0.00003 0.00008 -0.00093 -0.00086 1.97281 D1 3.13764 0.00018 -0.00091 0.01100 0.01009 -3.13546 D2 -0.00087 0.00002 -0.00099 0.00339 0.00239 0.00153 D3 -0.00087 0.00002 -0.00099 0.00341 0.00242 0.00155 D4 -3.13937 -0.00015 -0.00108 -0.00420 -0.00527 3.13854 Item Value Threshold Converged? Maximum Force 0.003220 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.004366 0.001800 NO RMS Displacement 0.002963 0.001200 NO Predicted change in Energy=-2.084301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.580345 1.520209 -0.289840 2 1 0 -6.053265 2.463836 -0.292601 3 1 0 -7.656637 1.636228 -0.291213 4 6 0 -5.971355 0.340552 -0.289835 5 1 0 -6.498435 -0.603075 -0.292600 6 1 0 -4.895063 0.224533 -0.291217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080857 0.000000 3 H 1.082527 1.804366 0.000000 4 C 1.327577 2.124865 2.125783 0.000000 5 H 2.124865 3.099051 2.521093 1.080857 0.000000 6 H 2.125783 2.521093 3.101479 1.082527 1.804366 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 -0.663788 -0.000401 -0.000515 2 1 0 -1.259946 -0.901978 0.002246 3 1 0 -1.261147 0.902387 0.000858 4 6 0 0.663788 0.000401 -0.000520 5 1 0 1.259946 0.901978 0.002245 6 1 0 1.261147 -0.902387 0.000862 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0212316 29.7624534 24.9426781 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4962475049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000665 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251138826015E-01 A.U. after 8 cycles NFock= 7 Conv=0.49D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419474 -0.000544655 -0.000289939 2 1 0.000162443 0.000329566 0.000182386 3 1 0.000409480 -0.000037305 0.000108051 4 6 0.000419473 0.000544660 -0.000292040 5 1 -0.000162444 -0.000329570 0.000182937 6 1 -0.000409478 0.000037304 0.000108605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544660 RMS 0.000317360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411257 RMS 0.000234167 Search for a local minimum. Step number 9 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 4 6 5 7 8 9 DE= -2.20D-05 DEPred=-2.08D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.9787D-01 5.4399D-02 Trust test= 1.05D+00 RLast= 1.81D-02 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34126 R2 0.02498 0.35254 R3 0.02693 0.03331 0.79517 R4 -0.03104 0.02498 0.02693 0.34126 R5 0.02498 -0.01976 0.03331 0.02498 0.35254 A1 0.00486 -0.00619 -0.03080 0.00486 -0.00619 A2 0.01714 -0.02180 0.01716 0.01714 -0.02180 A3 -0.01297 0.00552 0.02166 -0.01297 0.00552 A4 0.01714 -0.02180 0.01716 0.01714 -0.02180 A5 -0.01297 0.00552 0.02166 -0.01297 0.00552 A6 0.00486 -0.00619 -0.03080 0.00486 -0.00619 D1 0.00291 -0.00189 0.00329 0.00291 -0.00189 D2 0.00124 -0.00146 0.00036 0.00124 -0.00146 D3 0.00126 -0.00147 0.00032 0.00126 -0.00147 D4 -0.00040 -0.00104 -0.00262 -0.00040 -0.00104 A1 A2 A3 A4 A5 A1 0.15205 A2 -0.00948 0.13061 A3 -0.00674 -0.00859 0.13774 A4 -0.00948 -0.02939 -0.00859 0.13061 A5 -0.00674 -0.00859 -0.02226 -0.00859 0.13774 A6 -0.00795 -0.00948 -0.00674 -0.00948 -0.00674 D1 -0.00278 -0.01091 -0.00464 -0.01091 -0.00464 D2 -0.00042 -0.00285 -0.00156 -0.00285 -0.00156 D3 -0.00042 -0.00286 -0.00155 -0.00286 -0.00155 D4 0.00194 0.00520 0.00152 0.00520 0.00152 A6 D1 D2 D3 D4 A6 0.15205 D1 -0.00278 0.02670 D2 -0.00042 0.00254 0.00654 D3 -0.00042 0.00256 0.00417 0.00654 D4 0.00194 -0.01923 0.00580 0.00579 0.03319 ITU= 1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01779 0.04882 0.10662 0.14286 Eigenvalues --- 0.16000 0.16000 0.29034 0.36505 0.37230 Eigenvalues --- 0.37230 0.80861 RFO step: Lambda=-5.94508937D-06 EMin= 2.36887540D-03 Quartic linear search produced a step of 0.05850. Iteration 1 RMS(Cart)= 0.00216591 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04252 0.00037 0.00024 0.00155 0.00179 2.04432 R2 2.04568 -0.00041 -0.00018 -0.00154 -0.00171 2.04397 R3 2.50876 -0.00029 -0.00023 -0.00007 -0.00030 2.50846 R4 2.04252 0.00037 0.00024 0.00155 0.00179 2.04432 R5 2.04568 -0.00041 -0.00018 -0.00154 -0.00171 2.04397 A1 1.97281 -0.00002 -0.00005 0.00014 0.00008 1.97289 A2 2.15563 0.00002 -0.00029 -0.00075 -0.00104 2.15459 A3 2.15473 0.00000 0.00034 0.00063 0.00097 2.15570 A4 2.15563 0.00002 -0.00029 -0.00075 -0.00104 2.15459 A5 2.15473 0.00000 0.00034 0.00063 0.00097 2.15570 A6 1.97281 -0.00002 -0.00005 0.00014 0.00008 1.97289 D1 -3.13546 -0.00028 0.00059 -0.00974 -0.00915 3.13858 D2 0.00153 -0.00003 0.00014 -0.00326 -0.00312 -0.00159 D3 0.00155 -0.00003 0.00014 -0.00367 -0.00353 -0.00198 D4 3.13854 0.00022 -0.00031 0.00281 0.00250 3.14104 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000234 0.000300 YES Maximum Displacement 0.004506 0.001800 NO RMS Displacement 0.002169 0.001200 NO Predicted change in Energy=-3.041823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.580779 1.519896 -0.291548 2 1 0 -6.053001 2.464222 -0.290239 3 1 0 -7.656150 1.636003 -0.291845 4 6 0 -5.970921 0.340866 -0.291630 5 1 0 -6.498700 -0.603461 -0.290216 6 1 0 -4.895550 0.224759 -0.291826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081806 0.000000 3 H 1.081621 1.804450 0.000000 4 C 1.327418 2.124942 2.125412 0.000000 5 H 2.124942 3.099891 2.520891 1.081806 0.000000 6 H 2.125412 2.520890 3.100407 1.081621 1.804449 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 -0.663709 0.000034 0.000099 2 1 0 -1.260040 -0.902568 -0.001210 3 1 0 -1.260850 0.901880 0.000396 4 6 0 0.663709 -0.000034 0.000180 5 1 0 1.260040 0.902568 -0.001234 6 1 0 1.260850 -0.901881 0.000377 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0077172 29.7687196 24.9466923 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4968807120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000012 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251116761604E-01 A.U. after 8 cycles NFock= 7 Conv=0.42D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178980 0.000012937 0.000061973 2 1 -0.000070686 -0.000013435 -0.000078673 3 1 0.000003056 -0.000004487 0.000008897 4 6 -0.000178966 -0.000012917 0.000094927 5 1 0.000070670 0.000013421 -0.000087351 6 1 -0.000003053 0.000004479 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178980 RMS 0.000075114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104153 RMS 0.000051877 Search for a local minimum. Step number 10 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 4 6 5 7 8 9 10 DE= -2.21D-06 DEPred=-3.04D-06 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.9787D-01 3.4019D-02 Trust test= 7.25D-01 RLast= 1.13D-02 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34019 R2 0.02943 0.34507 R3 0.03374 0.02385 0.79353 R4 -0.03211 0.02943 0.03374 0.34019 R5 0.02943 -0.02723 0.02385 0.02943 0.34507 A1 -0.00098 -0.00072 -0.02762 -0.00098 -0.00072 A2 0.00528 -0.01103 0.02512 0.00528 -0.01103 A3 -0.01956 0.01227 0.02669 -0.01956 0.01227 A4 0.00528 -0.01103 0.02512 0.00528 -0.01103 A5 -0.01956 0.01227 0.02669 -0.01956 0.01227 A6 -0.00098 -0.00072 -0.02762 -0.00098 -0.00072 D1 -0.00165 0.00066 0.00294 -0.00165 0.00066 D2 -0.00024 -0.00024 -0.00041 -0.00024 -0.00024 D3 -0.00121 0.00061 0.00029 -0.00121 0.00061 D4 0.00020 -0.00030 -0.00307 0.00020 -0.00030 A1 A2 A3 A4 A5 A1 0.14932 A2 -0.00915 0.13627 A3 -0.01192 -0.01129 0.12924 A4 -0.00915 -0.02373 -0.01129 0.13627 A5 -0.01192 -0.01129 -0.03076 -0.01129 0.12924 A6 -0.01068 -0.00915 -0.01192 -0.00915 -0.01192 D1 -0.00033 -0.00291 -0.00358 -0.00291 -0.00358 D2 0.00072 -0.00111 -0.00063 -0.00111 -0.00063 D3 0.00074 -0.00076 -0.00083 -0.00076 -0.00083 D4 0.00179 0.00105 0.00212 0.00105 0.00212 A6 D1 D2 D3 D4 A6 0.14932 D1 -0.00033 0.03204 D2 0.00072 0.00410 0.00701 D3 0.00074 0.00469 0.00474 0.00725 D4 0.00179 -0.02088 0.00528 0.00493 0.03345 ITU= 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00237 0.02120 0.05347 0.11125 0.14191 Eigenvalues --- 0.16000 0.16000 0.27070 0.36521 0.37230 Eigenvalues --- 0.37230 0.80696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.45535066D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78468 0.21532 Iteration 1 RMS(Cart)= 0.00097266 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04432 -0.00005 -0.00039 0.00019 -0.00019 2.04412 R2 2.04397 0.00000 0.00037 -0.00028 0.00009 2.04406 R3 2.50846 -0.00006 0.00006 -0.00017 -0.00011 2.50835 R4 2.04432 -0.00005 -0.00039 0.00019 -0.00019 2.04412 R5 2.04397 0.00000 0.00037 -0.00028 0.00009 2.04406 A1 1.97289 -0.00003 -0.00002 -0.00030 -0.00031 1.97258 A2 2.15459 0.00008 0.00022 0.00045 0.00067 2.15526 A3 2.15570 -0.00004 -0.00021 -0.00015 -0.00036 2.15534 A4 2.15459 0.00008 0.00022 0.00045 0.00067 2.15526 A5 2.15570 -0.00004 -0.00021 -0.00015 -0.00036 2.15534 A6 1.97289 -0.00003 -0.00002 -0.00029 -0.00031 1.97258 D1 3.13858 0.00010 0.00197 0.00111 0.00308 -3.14152 D2 -0.00159 0.00003 0.00067 -0.00130 -0.00063 -0.00222 D3 -0.00198 0.00004 0.00076 0.00350 0.00426 0.00229 D4 3.14104 -0.00003 -0.00054 0.00108 0.00054 3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.002162 0.001800 NO RMS Displacement 0.000973 0.001200 YES Predicted change in Energy=-3.291068D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.580574 1.519968 -0.291676 2 1 0 -6.053175 2.464389 -0.291114 3 1 0 -7.655998 1.636041 -0.291083 4 6 0 -5.971126 0.340793 -0.290737 5 1 0 -6.498526 -0.603628 -0.291360 6 1 0 -4.895703 0.224720 -0.291333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081703 0.000000 3 H 1.081669 1.804218 0.000000 4 C 1.327360 2.125181 2.125197 0.000000 5 H 2.125181 3.100172 2.521083 1.081703 0.000000 6 H 2.125197 2.521083 3.100170 1.081669 1.804218 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 -0.663680 0.000007 0.000288 2 1 0 -1.260525 -0.902132 -0.000435 3 1 0 -1.260558 0.902086 -0.000464 4 6 0 0.663680 -0.000007 -0.000296 5 1 0 1.260525 0.902132 0.000488 6 1 0 1.260558 -0.902086 0.000459 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0471730 29.7686351 24.9476653 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4972006894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000012 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251115514024E-01 A.U. after 8 cycles NFock= 7 Conv=0.44D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015209 0.000010309 0.000188328 2 1 -0.000013458 -0.000006809 -0.000048258 3 1 0.000000025 0.000005069 -0.000049821 4 6 -0.000015200 -0.000010312 -0.000192874 5 1 0.000013447 0.000006812 0.000052099 6 1 -0.000000024 -0.000005069 0.000050526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192874 RMS 0.000068283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086201 RMS 0.000031944 Search for a local minimum. Step number 11 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 4 6 5 7 8 9 10 11 DE= -1.25D-07 DEPred=-3.29D-07 R= 3.79D-01 Trust test= 3.79D-01 RLast= 5.46D-03 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34118 R2 0.03008 0.33898 R3 0.03408 0.01642 0.78020 R4 -0.03112 0.03008 0.03408 0.34118 R5 0.03008 -0.03332 0.01642 0.03008 0.33898 A1 0.00288 -0.00711 -0.03797 0.00288 -0.00711 A2 0.00577 -0.00604 0.02884 0.00577 -0.00604 A3 -0.01558 0.00633 0.01827 -0.01558 0.00633 A4 0.00576 -0.00603 0.02884 0.00577 -0.00603 A5 -0.01558 0.00633 0.01827 -0.01558 0.00633 A6 0.00288 -0.00711 -0.03797 0.00288 -0.00711 D1 -0.00208 0.00478 0.00991 -0.00208 0.00478 D2 -0.00507 0.00972 0.01605 -0.00507 0.00972 D3 0.00256 -0.00449 -0.00813 0.00256 -0.00449 D4 -0.00043 0.00045 -0.00200 -0.00043 0.00045 A1 A2 A3 A4 A5 A1 0.14535 A2 -0.00804 0.12682 A3 -0.01284 -0.00910 0.13184 A4 -0.00804 -0.03318 -0.00910 0.12682 A5 -0.01284 -0.00910 -0.02816 -0.00910 0.13184 A6 -0.01465 -0.00804 -0.01284 -0.00804 -0.01284 D1 0.00566 -0.00449 0.00150 -0.00449 0.00150 D2 0.00512 -0.00778 0.00333 -0.00778 0.00332 D3 0.00022 0.00262 -0.00237 0.00262 -0.00237 D4 -0.00032 -0.00067 -0.00055 -0.00067 -0.00055 A6 D1 D2 D3 D4 A6 0.14535 D1 0.00566 0.02830 D2 0.00512 -0.00426 0.00952 D3 0.00022 0.00900 -0.00580 0.02177 D4 -0.00032 -0.02120 0.00562 0.00460 0.03378 ITU= 0 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00471 0.02745 0.05364 0.10889 0.13311 Eigenvalues --- 0.16000 0.16000 0.26013 0.36262 0.37230 Eigenvalues --- 0.37230 0.79504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.42541435D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.12368 0.56076 0.31557 Iteration 1 RMS(Cart)= 0.00162316 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04412 -0.00001 -0.00040 0.00061 0.00021 2.04434 R2 2.04406 0.00000 0.00046 -0.00082 -0.00036 2.04370 R3 2.50835 0.00001 0.00019 -0.00053 -0.00034 2.50800 R4 2.04412 -0.00001 -0.00040 0.00061 0.00021 2.04434 R5 2.04406 0.00000 0.00046 -0.00082 -0.00036 2.04370 A1 1.97258 -0.00001 0.00025 -0.00087 -0.00063 1.97195 A2 2.15526 0.00001 -0.00026 0.00112 0.00085 2.15611 A3 2.15534 0.00000 0.00001 -0.00024 -0.00023 2.15511 A4 2.15526 0.00001 -0.00026 0.00112 0.00085 2.15612 A5 2.15534 0.00000 0.00001 -0.00024 -0.00023 2.15511 A6 1.97258 -0.00001 0.00025 -0.00087 -0.00062 1.97195 D1 -3.14152 0.00000 0.00018 0.00370 0.00388 -3.13764 D2 -0.00222 0.00008 0.00154 0.00741 0.00895 0.00673 D3 0.00229 -0.00009 -0.00262 -0.00094 -0.00356 -0.00127 D4 3.14159 0.00000 -0.00127 0.00278 0.00151 -3.14009 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003284 0.001800 NO RMS Displacement 0.001623 0.001200 NO Predicted change in Energy=-7.106754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.580359 1.519977 -0.290015 2 1 0 -6.053439 2.464792 -0.292852 3 1 0 -7.655586 1.636093 -0.290389 4 6 0 -5.971339 0.340786 -0.291684 5 1 0 -6.498264 -0.604030 -0.292411 6 1 0 -4.896113 0.224664 -0.289952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081817 0.000000 3 H 1.081479 1.803780 0.000000 4 C 1.327178 2.125593 2.124738 0.000000 5 H 2.125594 3.100893 2.521418 1.081817 0.000000 6 H 2.124740 2.521425 3.099487 1.081479 1.803781 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 -0.663589 0.000092 -0.000657 2 1 0 -1.261382 -0.901552 0.002463 3 1 0 -1.260037 0.902226 0.000002 4 6 0 0.663589 -0.000093 0.000381 5 1 0 1.261381 0.901556 0.000825 6 1 0 1.260039 -0.902223 -0.001636 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1215934 29.7706877 24.9510895 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4980406507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000167 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251125691045E-01 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099510 0.000220238 -0.000415803 2 1 0.000019220 -0.000098243 0.000194951 3 1 -0.000129519 0.000023110 0.000060903 4 6 0.000099091 -0.000220835 0.000260293 5 1 -0.000018837 0.000098599 0.000016776 6 1 0.000129555 -0.000022869 -0.000117119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415803 RMS 0.000161257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225002 RMS 0.000112982 Search for a local minimum. Step number 12 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 4 6 5 7 8 9 10 11 12 DE= 1.02D-06 DEPred=-7.11D-07 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.06D-02 DXMaxT set to 2.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33475 R2 0.03525 0.33572 R3 0.05198 0.00681 0.74195 R4 -0.03755 0.03525 0.05198 0.33475 R5 0.03526 -0.03659 0.00680 0.03526 0.33570 A1 0.00453 -0.00868 -0.03902 0.00453 -0.00869 A2 0.00935 -0.01129 0.01426 0.00935 -0.01128 A3 -0.01801 0.00971 0.02306 -0.01801 0.00971 A4 0.00934 -0.01130 0.01429 0.00934 -0.01129 A5 -0.01807 0.00977 0.02316 -0.01807 0.00977 A6 0.00447 -0.00861 -0.03891 0.00447 -0.00862 D1 0.00095 -0.00139 -0.00098 0.00095 -0.00139 D2 0.00063 -0.00060 -0.00076 0.00063 -0.00059 D3 -0.00791 0.00651 0.01616 -0.00791 0.00650 D4 -0.00823 0.00730 0.01638 -0.00823 0.00730 A1 A2 A3 A4 A5 A1 0.14541 A2 -0.00922 0.12903 A3 -0.01168 -0.01073 0.13278 A4 -0.00922 -0.03095 -0.01074 0.12906 A5 -0.01167 -0.01075 -0.02722 -0.01076 0.13278 A6 -0.01457 -0.00923 -0.01168 -0.00923 -0.01166 D1 0.00304 -0.00058 -0.00076 -0.00057 -0.00077 D2 0.00192 -0.00037 -0.00045 -0.00034 -0.00047 D3 0.00172 0.00029 -0.00115 0.00025 -0.00115 D4 0.00061 0.00051 -0.00083 0.00048 -0.00085 A6 D1 D2 D3 D4 A6 0.14544 D1 0.00303 0.03330 D2 0.00189 0.00481 0.02499 D3 0.00172 0.00476 -0.01281 0.01947 D4 0.00059 -0.02135 0.00501 -0.00047 0.02826 ITU= -1 0 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.01217 0.03487 0.05191 0.10380 0.13105 Eigenvalues --- 0.16000 0.16000 0.25071 0.36067 0.37230 Eigenvalues --- 0.37230 0.76193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.90203341D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.20057 0.38180 0.35119 0.06644 Iteration 1 RMS(Cart)= 0.00145876 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04434 -0.00008 -0.00021 -0.00006 -0.00027 2.04407 R2 2.04370 0.00013 0.00036 0.00002 0.00038 2.04408 R3 2.50800 0.00023 0.00034 0.00001 0.00035 2.50836 R4 2.04434 -0.00008 -0.00021 -0.00006 -0.00027 2.04407 R5 2.04370 0.00013 0.00036 0.00002 0.00038 2.04408 A1 1.97195 0.00004 0.00063 -0.00006 0.00057 1.97252 A2 2.15611 -0.00009 -0.00089 0.00012 -0.00078 2.15534 A3 2.15511 0.00006 0.00027 -0.00006 0.00022 2.15532 A4 2.15612 -0.00009 -0.00089 0.00011 -0.00078 2.15534 A5 2.15511 0.00006 0.00027 -0.00006 0.00021 2.15532 A6 1.97195 0.00004 0.00062 -0.00006 0.00057 1.97252 D1 -3.13764 -0.00012 -0.00379 -0.00017 -0.00396 3.14159 D2 0.00673 -0.00021 -0.00668 -0.00005 -0.00673 0.00000 D3 -0.00127 0.00009 0.00130 -0.00008 0.00122 -0.00005 D4 -3.14009 0.00001 -0.00160 0.00004 -0.00156 3.14154 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.003101 0.001800 NO RMS Displacement 0.001459 0.001200 NO Predicted change in Energy=-1.231906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.580557 1.519981 -0.291205 2 1 0 -6.053212 2.464399 -0.291211 3 1 0 -7.655989 1.636069 -0.291233 4 6 0 -5.971143 0.340780 -0.291216 5 1 0 -6.498489 -0.603638 -0.291206 6 1 0 -4.895711 0.224692 -0.291233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081674 0.000000 3 H 1.081680 1.804169 0.000000 4 C 1.327365 2.125204 2.125200 0.000000 5 H 2.125204 3.100181 2.521129 1.081674 0.000000 6 H 2.125201 2.521130 3.100180 1.081680 1.804169 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 -0.663683 -0.000001 -0.000008 2 1 0 -1.260568 -0.902080 -0.000002 3 1 0 -1.260561 0.902089 0.000020 4 6 0 0.663683 0.000001 0.000003 5 1 0 1.260568 0.902080 -0.000007 6 1 0 1.260561 -0.902089 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0556178 29.7680649 24.9474799 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4972118083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 -0.000162 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251113566352E-01 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000925 -0.000008727 -0.000003659 2 1 -0.000002022 0.000000993 0.000000657 3 1 0.000002543 0.000002660 0.000001970 4 6 -0.000000957 0.000008758 0.000000702 5 1 0.000002054 -0.000001029 -0.000000492 6 1 -0.000002543 -0.000002654 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008758 RMS 0.000003425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005171 RMS 0.000002343 Search for a local minimum. Step number 13 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 4 6 5 7 8 9 10 11 12 13 DE= -1.21D-06 DEPred=-1.23D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-03 DXNew= 4.4893D-01 2.4624D-02 Trust test= 9.84D-01 RLast= 8.21D-03 DXMaxT set to 2.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34240 R2 0.02706 0.34326 R3 0.02962 0.02908 0.79454 R4 -0.02989 0.02705 0.02961 0.34241 R5 0.02706 -0.02905 0.02907 0.02706 0.34324 A1 0.00228 -0.00801 -0.03513 0.00228 -0.00801 A2 0.00913 -0.00972 0.01647 0.00913 -0.00971 A3 -0.01630 0.00734 0.01800 -0.01630 0.00733 A4 0.00914 -0.00975 0.01646 0.00914 -0.00974 A5 -0.01633 0.00739 0.01805 -0.01633 0.00739 A6 0.00225 -0.00795 -0.03509 0.00225 -0.00795 D1 0.00115 -0.00157 0.00040 0.00115 -0.00156 D2 0.00027 -0.00066 -0.00019 0.00027 -0.00066 D3 -0.00003 -0.00043 -0.00020 -0.00003 -0.00043 D4 -0.00091 0.00047 -0.00079 -0.00091 0.00047 A1 A2 A3 A4 A5 A1 0.14404 A2 -0.00731 0.12851 A3 -0.01298 -0.01060 0.13279 A4 -0.00731 -0.03147 -0.01060 0.12855 A5 -0.01296 -0.01064 -0.02718 -0.01064 0.13284 A6 -0.01593 -0.00735 -0.01295 -0.00736 -0.01293 D1 0.00281 0.00010 -0.00145 0.00012 -0.00146 D2 0.00131 -0.00005 -0.00062 -0.00002 -0.00065 D3 0.00125 -0.00009 -0.00049 -0.00010 -0.00047 D4 -0.00025 -0.00024 0.00034 -0.00024 0.00035 A6 D1 D2 D3 D4 A6 0.14409 D1 0.00279 0.03328 D2 0.00128 0.00460 0.02486 D3 0.00127 0.00466 -0.01304 0.02491 D4 -0.00025 -0.02166 0.00486 0.00485 0.03373 ITU= 1 -1 0 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.02120 0.03792 0.05501 0.10932 0.13266 Eigenvalues --- 0.16000 0.16000 0.27336 0.36011 0.37230 Eigenvalues --- 0.37230 0.80786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01510 0.00015 0.00988 -0.01754 -0.00759 Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04407 0.00000 0.00001 0.00000 0.00000 2.04407 R2 2.04408 0.00000 -0.00001 0.00000 -0.00001 2.04407 R3 2.50836 -0.00001 0.00000 -0.00001 -0.00001 2.50835 R4 2.04407 0.00000 0.00001 0.00000 0.00000 2.04407 R5 2.04408 0.00000 -0.00001 0.00000 -0.00001 2.04407 A1 1.97252 0.00000 -0.00001 -0.00002 -0.00003 1.97249 A2 2.15534 0.00000 0.00001 0.00000 0.00001 2.15535 A3 2.15532 0.00000 0.00000 0.00002 0.00002 2.15535 A4 2.15534 0.00000 0.00001 0.00000 0.00001 2.15535 A5 2.15532 0.00000 0.00000 0.00002 0.00002 2.15535 A6 1.97252 0.00000 -0.00001 -0.00002 -0.00003 1.97249 D1 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D2 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D3 -0.00005 0.00000 0.00004 0.00001 0.00006 0.00000 D4 3.14154 0.00000 0.00003 0.00002 0.00005 -3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-2.898493D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3274 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0172 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4918 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.491 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4918 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.491 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0172 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0002 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.003 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.580557 1.519981 -0.291205 2 1 0 -6.053212 2.464399 -0.291211 3 1 0 -7.655989 1.636069 -0.291233 4 6 0 -5.971143 0.340780 -0.291216 5 1 0 -6.498489 -0.603638 -0.291206 6 1 0 -4.895711 0.224692 -0.291233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081674 0.000000 3 H 1.081680 1.804169 0.000000 4 C 1.327365 2.125204 2.125200 0.000000 5 H 2.125204 3.100181 2.521129 1.081674 0.000000 6 H 2.125201 2.521130 3.100180 1.081680 1.804169 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 -0.663683 -0.000001 -0.000008 2 1 0 -1.260568 -0.902080 -0.000002 3 1 0 -1.260561 0.902089 0.000020 4 6 0 0.663683 0.000001 0.000003 5 1 0 1.260568 0.902080 -0.000007 6 1 0 1.260561 -0.902089 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0556178 29.7680649 24.9474799 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98716 -0.75697 -0.58859 -0.53150 -0.44264 Alpha occ. eigenvalues -- -0.39227 Alpha virt. eigenvalues -- 0.04255 0.20068 0.21094 0.23161 0.23859 Alpha virt. eigenvalues -- 0.23911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286414 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856793 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856793 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286414 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856793 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856793 Mulliken charges: 1 1 C -0.286414 2 H 0.143207 3 H 0.143207 4 C -0.286414 5 H 0.143207 6 H 0.143207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749721180833D+01 E-N=-4.056066851659D+01 KE=-6.985254404306D+00 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C2H4|LY2112|15-Dec-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-6.5805567358,1.5199808922,-0.2912048492|H,-6.0532116 318,2.464399103,-0.2912111748|H,-7.6559889316,1.6360688531,-0.29123295 23|C,-5.9711434513,0.3407803155,-0.2912158009|H,-6.4984891559,-0.60363 75609,-0.2912063328|H,-4.8957113236,0.2246920272,-0.29123288||Version= EM64W-G09RevD.01|State=1-A|HF=0.0251114|RMSD=3.850e-009|RMSF=3.425e-00 6|Dipole=-0.0000001,0.,-0.0000141|PG=C01 [X(C2H4)]||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 21:06:36 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.5805567358,1.5199808922,-0.2912048492 H,0,-6.0532116318,2.464399103,-0.2912111748 H,0,-7.6559889316,1.6360688531,-0.2912329523 C,0,-5.9711434513,0.3407803155,-0.2912158009 H,0,-6.4984891559,-0.6036375609,-0.2912063328 H,0,-4.8957113236,0.2246920272,-0.29123288 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3274 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0172 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4918 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.491 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4918 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.491 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0172 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9998 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.003 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9971 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 -6.580557 1.519981 -0.291205 2 1 0 -6.053212 2.464399 -0.291211 3 1 0 -7.655989 1.636069 -0.291233 4 6 0 -5.971143 0.340780 -0.291216 5 1 0 -6.498489 -0.603638 -0.291206 6 1 0 -4.895711 0.224692 -0.291233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081674 0.000000 3 H 1.081680 1.804169 0.000000 4 C 1.327365 2.125204 2.125200 0.000000 5 H 2.125204 3.100181 2.521129 1.081674 0.000000 6 H 2.125201 2.521130 3.100180 1.081680 1.804169 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 -0.663683 -0.000001 -0.000008 2 1 0 -1.260568 -0.902080 -0.000002 3 1 0 -1.260561 0.902089 0.000020 4 6 0 0.663683 0.000001 0.000003 5 1 0 1.260568 0.902080 -0.000007 6 1 0 1.260561 -0.902089 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0556178 29.7680649 24.9474799 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4972118083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "D:\computational lab wiki\cycloaddtion\ethene kikeefirst.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251113566351E-01 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867399. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.88D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.94D-02 Max=1.77D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=8.33D-03 Max=2.84D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 20 RMS=4.47D-05 Max=2.01D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.17D-06 Max=2.23D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.86D-07 Max=9.51D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98716 -0.75697 -0.58859 -0.53150 -0.44264 Alpha occ. eigenvalues -- -0.39227 Alpha virt. eigenvalues -- 0.04255 0.20068 0.21094 0.23161 0.23859 Alpha virt. eigenvalues -- 0.23911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286414 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856793 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856793 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286414 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856793 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856793 Mulliken charges: 1 1 C -0.286414 2 H 0.143207 3 H 0.143207 4 C -0.286414 5 H 0.143207 6 H 0.143207 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 -0.339235 2 H 0.169618 3 H 0.169617 4 C -0.339235 5 H 0.169618 6 H 0.169617 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749721180833D+01 E-N=-4.056066851669D+01 KE=-6.985254404169D+00 Exact polarizability: 28.979 0.000 11.798 0.000 0.000 3.424 Approx polarizability: 20.770 0.000 7.620 0.000 0.000 2.129 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 -0.0004 -0.0002 2.2510 2.7763 6.2225 Low frequencies --- 837.6845 868.9619 1048.7677 Diagonal vibrational polarizability: 0.8706985 1.2561588 3.3583446 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 837.6845 868.9619 1048.7677 Red. masses -- 1.0540 1.0078 1.5401 Frc consts -- 0.4358 0.4484 0.9981 IR Inten -- 22.5219 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 -0.42 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.42 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 -0.42 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.42 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 A A A Frequencies -- 1067.8159 1131.3427 1323.7366 Red. masses -- 1.1607 1.5964 1.0103 Frc consts -- 0.7798 1.2039 1.0430 IR Inten -- 142.2935 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.16 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.50 0.45 -0.19 0.00 0.42 -0.27 0.00 3 1 0.00 0.00 0.50 -0.45 -0.19 0.00 0.42 0.27 0.00 4 6 0.00 0.00 -0.08 0.00 -0.16 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.50 -0.45 0.19 0.00 -0.42 0.27 0.00 6 1 0.00 0.00 0.50 0.45 0.19 0.00 -0.42 -0.27 0.00 7 8 9 A A A Frequencies -- 1333.6933 1777.6887 2709.0387 Red. masses -- 1.1038 7.6140 1.0829 Frc consts -- 1.1568 14.1768 4.6823 IR Inten -- 26.2499 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.55 0.00 0.00 0.00 -0.06 0.00 2 1 -0.39 0.31 0.00 0.11 0.30 0.00 0.30 0.40 0.00 3 1 -0.39 -0.31 0.00 0.11 -0.30 0.00 -0.30 0.40 0.00 4 6 0.07 0.00 0.00 -0.55 0.00 0.00 0.00 0.06 0.00 5 1 -0.39 0.31 0.00 -0.11 -0.30 0.00 -0.30 -0.40 0.00 6 1 -0.39 -0.31 0.00 -0.11 0.30 0.00 0.30 -0.40 0.00 10 11 12 A A A Frequencies -- 2742.9593 2783.7131 2788.6383 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8984 4.8230 4.8343 IR Inten -- 109.7160 0.0000 136.8425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 2 1 -0.30 -0.40 0.00 -0.27 -0.42 0.00 0.28 0.42 0.00 3 1 0.30 -0.40 0.00 -0.27 0.42 0.00 0.28 -0.42 0.00 4 6 0.00 0.07 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 5 1 -0.30 -0.40 0.00 0.27 0.42 0.00 0.28 0.42 0.00 6 1 0.30 -0.40 0.00 0.27 -0.42 0.00 0.28 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 11.71487 60.62676 72.34162 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39349 1.42864 1.19729 Rotational constants (GHZ): 154.05562 29.76806 24.94748 Zero-point vibrational energy 122103.1 (Joules/Mol) 29.18334 (Kcal/Mol) Vibrational temperatures: 1205.24 1250.24 1508.94 1536.35 1627.75 (Kelvin) 1904.56 1918.88 2557.69 3897.70 3946.50 4005.14 4012.22 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049570 Thermal correction to Enthalpy= 0.050515 Thermal correction to Gibbs Free Energy= 0.024335 Sum of electronic and zero-point Energies= 0.071618 Sum of electronic and thermal Energies= 0.074682 Sum of electronic and thermal Enthalpies= 0.075626 Sum of electronic and thermal Free Energies= 0.049447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.285 55.099 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.581 Vibrational 29.328 2.323 0.592 Q Log10(Q) Ln(Q) Total Bot 0.640613D-11 -11.193404 -25.773765 Total V=0 0.157799D+11 10.198104 23.482003 Vib (Bot) 0.427991D-21 -21.368566 -49.202941 Vib (V=0) 0.105425D+01 0.022943 0.052828 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256591D+04 3.409241 7.850068 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000925 -0.000008727 -0.000003660 2 1 -0.000002022 0.000000993 0.000000656 3 1 0.000002542 0.000002660 0.000001970 4 6 -0.000000957 0.000008758 0.000000702 5 1 0.000002054 -0.000001029 -0.000000492 6 1 -0.000002543 -0.000002654 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008758 RMS 0.000003425 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005172 RMS 0.000002344 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 0.27151 R2 0.01307 0.27151 R3 0.03151 0.03151 0.78775 R4 0.00117 0.00098 0.03151 0.27151 R5 0.00098 0.00117 0.03151 0.01307 0.27151 A1 0.00215 0.00215 -0.03312 -0.00064 -0.00064 A2 0.01855 -0.02070 0.01656 0.00207 -0.00143 A3 -0.02070 0.01855 0.01656 -0.00143 0.00207 A4 0.00207 -0.00143 0.01656 0.01855 -0.02070 A5 -0.00143 0.00207 0.01656 -0.02070 0.01855 A6 -0.00064 -0.00064 -0.03312 0.00215 0.00215 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.05945 A2 -0.02972 0.07326 A3 -0.02973 -0.04353 0.07326 A4 -0.00138 0.00342 -0.00204 0.07326 A5 -0.00138 -0.00204 0.00342 -0.04353 0.07326 A6 0.00276 -0.00138 -0.00138 -0.02972 -0.02973 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00000 0.03228 D2 0.00000 0.00523 0.02421 D3 0.00000 0.00523 -0.01375 0.02421 D4 0.00000 -0.02182 0.00523 0.00523 0.03228 ITU= 0 Eigenvalues --- 0.02092 0.03795 0.05410 0.08492 0.08830 Eigenvalues --- 0.10310 0.10997 0.26648 0.27092 0.27941 Eigenvalues --- 0.28255 0.80010 Angle between quadratic step and forces= 40.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R2 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R3 2.50836 -0.00001 0.00000 -0.00001 -0.00001 2.50835 R4 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R5 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 A1 1.97252 0.00000 0.00000 -0.00004 -0.00004 1.97248 A2 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A3 2.15532 0.00000 0.00000 0.00003 0.00003 2.15535 A4 2.15534 0.00000 0.00000 0.00001 0.00001 2.15535 A5 2.15532 0.00000 0.00000 0.00003 0.00003 2.15535 A6 1.97252 0.00000 0.00000 -0.00004 -0.00004 1.97248 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 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D4 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.628345D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3274 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0172 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4918 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.491 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4918 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.491 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0172 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9998 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.003 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C2H4|LY2112|15-Dec-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-6.5805567358,1.5199808922,-0.2912048492|H,-6.05 32116318,2.464399103,-0.2912111748|H,-7.6559889316,1.6360688531,-0.291 2329523|C,-5.9711434513,0.3407803155,-0.2912158009|H,-6.4984891559,-0. 6036375609,-0.2912063328|H,-4.8957113236,0.2246920272,-0.29123288||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.0251114|RMSD=6.778e-010|RMSF=3.42 5e-006|ZeroPoint=0.0465066|Thermal=0.0495704|Dipole=-0.0000001,0.,-0.0 000141|DipoleDeriv=-0.334074,-0.0037608,0.0000002,-0.0037625,-0.328742 5,0.,0.0000026,-0.000006,-0.3548898,0.1101471,0.0772036,0.0000002,0.00 72385,0.2212628,0.0000012,-0.0000013,0.0000035,0.1774449,0.2239269,-0. 0734424,-0.0000007,-0.0034755,0.1074791,0.0000003,0.,0.0000012,0.17744 48,-0.3340739,-0.0037609,0.0000002,-0.0037626,-0.3287424,-0.0000009,-0 .0000004,0.0000017,-0.3548897,0.1101471,0.0772037,0.0000018,0.0072385, 0.2212626,0.0000003,0.0000001,-0.0000017,0.1774449,0.2239269,-0.073442 4,-0.0000017,-0.0034755,0.1074792,-0.0000008,-0.0000009,0.0000013,0.17 74448|Polar=15.419586,-7.007779,25.3577287,-0.000151,0.000268,3.423613 5|HyperPolar=-0.0000081,-0.000008,0.0000004,0.0000009,-0.0002348,-0.00 0024,0.0002154,-0.0000002,0.0000016,-0.0001182|PG=C01 [X(C2H4)]|NImag= 0||0.51564567,-0.19537564,0.79272921,0.00000150,0.00000235,0.13147221, -0.08287304,-0.08338952,0.00000051,0.09276010,-0.08027892,-0.17728829, 0.00000083,0.09178584,0.22474303,0.00000056,0.00000086,-0.04342355,-0. 00000023,-0.00000070,0.02303848,-0.22292224,0.01902673,-0.00000435,-0. 01831223,-0.00603426,-0.00000029,0.26719936,0.01591638,-0.03723679,0.0 0000064,-0.01934318,-0.00031775,-0.00000006,-0.03190504,0.05030183,-0. 00000479,0.00000107,-0.04342450,-0.00000024,-0.00000007,0.00863863,0.0 0000503,-0.00000064,0.02303929,-0.19217728,0.23365171,0.00000192,0.008 29929,-0.00723266,-0.00000013,-0.02597247,0.03331915,-0.00000014,0.515 64580,0.23365170,-0.52353663,-0.00000363,0.00901808,-0.04446945,-0.000 00008,0.01706867,-0.01019806,-0.00000033,-0.19537566,0.79272909,0.0000 0204,-0.00000395,-0.05700447,-0.00000003,-0.00000002,0.00619010,-0.000 00027,0.00000011,0.00619029,-0.00000508,0.00000294,0.13147220,0.008299 29,0.00901807,0.00000006,-0.00078399,0.00110536,0.00000015,0.00090988, 0.00082343,-0.00000007,-0.08287314,-0.08338957,0.00000064,0.09276020,- 0.00723267,-0.04446949,0.00000004,0.00110536,-0.00252930,-0.00000002,0 .00065465,-0.00013820,0.,-0.08027899,-0.17728819,0.00000134,0.09178590 ,0.22474296,0.00000011,-0.00000037,0.00619010,-0.00000004,-0.00000002, 0.00997756,0.00000008,0.,-0.00442125,0.00000061,0.00000173,-0.04342355 ,-0.00000109,-0.00000148,0.02303847,-0.02597245,0.01706866,0.00000035, 0.00090988,0.00065465,-0.00000006,-0.00090226,0.00118924,0.00000022,-0 .22292224,0.01902678,0.00000271,-0.01831223,-0.00603425,0.00000034,0.2 6719935,0.03331915,-0.01019807,-0.00000024,0.00082343,-0.00013820,0.,0 .00118924,-0.00241102,-0.00000003,0.01591645,-0.03723680,-0.00000041,- 0.01934318,-0.00031774,0.00000013,-0.03190510,0.05030183,0.00000058,0. 00000004,0.00619029,0.00000003,-0.00000002,-0.00442125,-0.00000019,-0. 00000006,0.00997751,0.00000281,-0.00000063,-0.04342450,0.00000032,0.00 000012,0.00863862,-0.00000355,0.00000054,0.02303929||-0.00000093,0.000 00873,0.00000366,0.00000202,-0.00000099,-0.00000066,-0.00000254,-0.000 00266,-0.00000197,0.00000096,-0.00000876,-0.00000070,-0.00000205,0.000 00103,0.00000049,0.00000254,0.00000265,-0.00000082|||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 21:06:49 2016.