Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2384. 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 16-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\react_cisbutadiene_ 631G.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.52722 -0.49908 H 0. 1.14785 -1.50299 H 0. 2.59514 -0.39774 C 0. 0.73925 0.55984 H 0. 1.18921 1.53614 C 0. -0.73925 0.55984 H 0. -1.18921 1.53614 C 0. -1.52722 -0.49908 H 0. -1.14785 -1.50299 H 0. -2.59514 -0.39774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 estimate D2E/DX2 ! ! R2 R(1,3) 1.0727 estimate D2E/DX2 ! ! R3 R(1,4) 1.3199 estimate D2E/DX2 ! ! R4 R(4,5) 1.075 estimate D2E/DX2 ! ! R5 R(4,6) 1.4785 estimate D2E/DX2 ! ! R6 R(6,7) 1.075 estimate D2E/DX2 ! ! R7 R(6,8) 1.3199 estimate D2E/DX2 ! ! R8 R(8,9) 1.0732 estimate D2E/DX2 ! ! R9 R(8,10) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.1221 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6447 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.2333 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.6017 estimate D2E/DX2 ! ! A5 A(1,4,6) 126.6541 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.7442 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.7442 estimate D2E/DX2 ! ! A8 A(4,6,8) 126.6541 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.6017 estimate D2E/DX2 ! ! A10 A(6,8,9) 122.6447 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.2333 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.1221 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.527222 -0.499075 2 1 0 0.000000 1.147851 -1.502985 3 1 0 0.000000 2.595138 -0.397736 4 6 0 0.000000 0.739251 0.559839 5 1 0 0.000000 1.189213 1.536141 6 6 0 0.000000 -0.739251 0.559839 7 1 0 0.000000 -1.189213 1.536141 8 6 0 0.000000 -1.527222 -0.499075 9 1 0 0.000000 -1.147851 -1.502985 10 1 0 0.000000 -2.595138 -0.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073200 0.000000 3 H 1.072713 1.821048 0.000000 4 C 1.319923 2.102902 2.088364 0.000000 5 H 2.063094 3.039408 2.390922 1.075003 0.000000 6 C 2.501639 2.795782 3.469164 1.478502 2.161514 7 H 3.394279 3.833818 4.249846 2.161514 2.378426 8 C 3.054444 2.857246 4.123605 2.501639 3.394279 9 H 2.857246 2.295702 3.902761 2.795782 3.833818 10 H 4.123605 3.902761 5.190275 3.469164 4.249846 6 7 8 9 10 6 C 0.000000 7 H 1.075003 0.000000 8 C 1.319923 2.063094 0.000000 9 H 2.102902 3.039408 1.073200 0.000000 10 H 2.088364 2.390922 1.072713 1.821048 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.527222 -0.499075 2 1 0 0.000000 1.147851 -1.502985 3 1 0 0.000000 2.595138 -0.397736 4 6 0 0.000000 0.739251 0.559839 5 1 0 0.000000 1.189213 1.536141 6 6 0 0.000000 -0.739251 0.559839 7 1 0 0.000000 -1.189213 1.536141 8 6 0 0.000000 -1.527222 -0.499075 9 1 0 0.000000 -1.147851 -1.502985 10 1 0 0.000000 -2.595138 -0.397736 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601377 5.7315582 4.5409551 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4963058360 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.65D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.984238050 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18719 -10.18689 -10.17670 -10.17670 -0.80218 Alpha occ. eigenvalues -- -0.72990 -0.61874 -0.52950 -0.49163 -0.43959 Alpha occ. eigenvalues -- -0.41908 -0.36270 -0.34533 -0.31901 -0.23016 Alpha virt. eigenvalues -- -0.02516 0.10009 0.10584 0.11890 0.15665 Alpha virt. eigenvalues -- 0.19827 0.20589 0.21392 0.31359 0.34188 Alpha virt. eigenvalues -- 0.43755 0.46342 0.52561 0.53739 0.58734 Alpha virt. eigenvalues -- 0.59516 0.62655 0.64369 0.68880 0.69487 Alpha virt. eigenvalues -- 0.69991 0.84068 0.86866 0.89123 0.90500 Alpha virt. eigenvalues -- 0.94747 0.96122 1.00019 1.05935 1.08529 Alpha virt. eigenvalues -- 1.19108 1.24785 1.34534 1.45555 1.49107 Alpha virt. eigenvalues -- 1.52409 1.65270 1.75754 1.77579 1.89786 Alpha virt. eigenvalues -- 1.98347 2.02267 2.12141 2.17013 2.24279 Alpha virt. eigenvalues -- 2.27682 2.30039 2.55984 2.56349 2.57989 Alpha virt. eigenvalues -- 2.64858 2.88305 3.10463 4.07883 4.16000 Alpha virt. eigenvalues -- 4.20226 4.48691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047811 0.365408 0.365769 0.664577 -0.060563 -0.037694 2 H 0.365408 0.567788 -0.044957 -0.030536 0.006629 -0.014325 3 H 0.365769 -0.044957 0.560297 -0.020084 -0.009158 0.004839 4 C 0.664577 -0.030536 -0.020084 4.740293 0.366068 0.446838 5 H -0.060563 0.006629 -0.009158 0.366068 0.616168 -0.044869 6 C -0.037694 -0.014325 0.004839 0.446838 -0.044869 4.740293 7 H 0.007018 0.000031 -0.000185 -0.044869 -0.007049 0.366068 8 C -0.023483 0.005838 0.000101 -0.037694 0.007018 0.664577 9 H 0.005838 0.003770 -0.000124 -0.014325 0.000031 -0.030536 10 H 0.000101 -0.000124 0.000002 0.004839 -0.000185 -0.020084 7 8 9 10 1 C 0.007018 -0.023483 0.005838 0.000101 2 H 0.000031 0.005838 0.003770 -0.000124 3 H -0.000185 0.000101 -0.000124 0.000002 4 C -0.044869 -0.037694 -0.014325 0.004839 5 H -0.007049 0.007018 0.000031 -0.000185 6 C 0.366068 0.664577 -0.030536 -0.020084 7 H 0.616168 -0.060563 0.006629 -0.009158 8 C -0.060563 5.047811 0.365408 0.365769 9 H 0.006629 0.365408 0.567788 -0.044957 10 H -0.009158 0.365769 -0.044957 0.560297 Mulliken charges: 1 1 C -0.334781 2 H 0.140478 3 H 0.143501 4 C -0.075107 5 H 0.125909 6 C -0.075107 7 H 0.125909 8 C -0.334781 9 H 0.140478 10 H 0.143501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050802 4 C 0.050802 6 C 0.050802 8 C -0.050802 Electronic spatial extent (au): = 303.3989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0925 Tot= 0.0925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7057 YY= -22.7646 ZZ= -22.4268 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4066 YY= 1.5345 ZZ= 1.8722 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3511 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1998 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0941 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.5658 YYYY= -259.4277 ZZZZ= -93.8058 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.6411 XXZZ= -22.5301 YYZZ= -62.6895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054963058360D+02 E-N=-5.716211807200D+02 KE= 1.546181752198D+02 Symmetry A1 KE= 7.622502059292D+01 Symmetry A2 KE= 2.272992718135D+00 Symmetry B1 KE= 1.973716203981D+00 Symmetry B2 KE= 7.414644570480D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.009152846 -0.009644183 2 1 0.000000000 -0.003618393 -0.009585225 3 1 0.000000000 0.009790860 0.000763728 4 6 0.000000000 -0.020464050 0.009193456 5 1 0.000000000 0.004525597 0.009272224 6 6 0.000000000 0.020464050 0.009193456 7 1 0.000000000 -0.004525597 0.009272224 8 6 0.000000000 -0.009152846 -0.009644183 9 1 0.000000000 0.003618393 -0.009585225 10 1 0.000000000 -0.009790860 0.000763728 ------------------------------------------------------------------- Cartesian Forces: Max 0.020464050 RMS 0.008115625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023963114 RMS 0.007331687 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01050 0.02135 0.02135 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34742 0.36605 0.36605 0.36829 0.36829 Eigenvalues --- 0.36889 0.36889 0.61950 0.61950 RFO step: Lambda=-3.54539815D-03 EMin= 1.05032450D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02501087 RMS(Int)= 0.00004255 Iteration 2 RMS(Cart)= 0.00015412 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.31D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.01025 0.00000 0.02755 0.02755 2.05561 R2 2.02713 0.00982 0.00000 0.02636 0.02636 2.05350 R3 2.49429 0.02396 0.00000 0.03846 0.03846 2.53275 R4 2.03146 0.01032 0.00000 0.02791 0.02791 2.05937 R5 2.79396 -0.00061 0.00000 -0.00175 -0.00175 2.79222 R6 2.03146 0.01032 0.00000 0.02791 0.02791 2.05937 R7 2.49429 0.02396 0.00000 0.03846 0.03846 2.53275 R8 2.02805 0.01025 0.00000 0.02755 0.02755 2.05561 R9 2.02713 0.00982 0.00000 0.02636 0.02636 2.05350 A1 2.02671 -0.00011 0.00000 -0.00069 -0.00069 2.02602 A2 2.14055 -0.00011 0.00000 -0.00065 -0.00065 2.13990 A3 2.11592 0.00022 0.00000 0.00135 0.00135 2.11727 A4 2.06999 -0.00110 0.00000 -0.00532 -0.00532 2.06467 A5 2.21053 0.00174 0.00000 0.00779 0.00779 2.21832 A6 2.00266 -0.00064 0.00000 -0.00247 -0.00247 2.00019 A7 2.00266 -0.00064 0.00000 -0.00247 -0.00247 2.00019 A8 2.21053 0.00174 0.00000 0.00779 0.00779 2.21832 A9 2.06999 -0.00110 0.00000 -0.00532 -0.00532 2.06467 A10 2.14055 -0.00011 0.00000 -0.00065 -0.00065 2.13990 A11 2.11592 0.00022 0.00000 0.00135 0.00135 2.11727 A12 2.02671 -0.00011 0.00000 -0.00069 -0.00069 2.02602 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.023963 0.000450 NO RMS Force 0.007332 0.000300 NO Maximum Displacement 0.062820 0.001800 NO RMS Displacement 0.025094 0.001200 NO Predicted change in Energy=-1.786213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547259 -0.504394 2 1 0 0.000000 1.170006 -1.524662 3 1 0 0.000000 2.628381 -0.394770 4 6 0 0.000000 0.738789 0.564584 5 1 0 0.000000 1.192485 1.555424 6 6 0 0.000000 -0.738789 0.564584 7 1 0 0.000000 -1.192485 1.555424 8 6 0 0.000000 -1.547259 -0.504394 9 1 0 0.000000 -1.170006 -1.524662 10 1 0 0.000000 -2.628381 -0.394770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087781 0.000000 3 H 1.086665 1.844861 0.000000 4 C 1.340276 2.133284 2.119179 0.000000 5 H 2.090147 3.080168 2.421787 1.089773 0.000000 6 C 2.523635 2.829920 3.501170 1.477578 2.170618 7 H 3.427689 3.881790 4.289787 2.170618 2.384971 8 C 3.094519 2.902495 4.177079 2.523635 3.427689 9 H 2.902495 2.340012 3.962877 2.829920 3.881790 10 H 4.177079 3.962877 5.256761 3.501170 4.289787 6 7 8 9 10 6 C 0.000000 7 H 1.089773 0.000000 8 C 1.340276 2.090147 0.000000 9 H 2.133284 3.080168 1.087781 0.000000 10 H 2.119179 2.421787 1.086665 1.844861 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547259 -0.504203 2 1 0 0.000000 1.170006 -1.524471 3 1 0 0.000000 2.628381 -0.394579 4 6 0 0.000000 0.738789 0.564775 5 1 0 0.000000 1.192485 1.555615 6 6 0 0.000000 -0.738789 0.564775 7 1 0 0.000000 -1.192485 1.555615 8 6 0 0.000000 -1.547259 -0.504203 9 1 0 0.000000 -1.170006 -1.524471 10 1 0 0.000000 -2.628381 -0.394579 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3935613 5.6087082 4.4437095 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3271721539 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.90D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\react_cisbutadiene_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985918077 A.U. after 11 cycles NFock= 11 Conv=0.95D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000432157 0.000344804 2 1 0.000000000 -0.000212578 0.000477481 3 1 0.000000000 -0.000526989 0.000309149 4 6 0.000000000 -0.003477002 -0.000708439 5 1 0.000000000 0.000467559 -0.000422996 6 6 0.000000000 0.003477002 -0.000708439 7 1 0.000000000 -0.000467559 -0.000422996 8 6 0.000000000 -0.000432157 0.000344804 9 1 0.000000000 0.000212578 0.000477481 10 1 0.000000000 0.000526989 0.000309149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477002 RMS 0.000964057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003316853 RMS 0.000713226 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.68D-03 DEPred=-1.79D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 5.0454D-01 2.6194D-01 Trust test= 9.41D-01 RLast= 8.73D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01050 0.02133 0.02133 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.15937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21898 0.22000 Eigenvalues --- 0.33448 0.36605 0.36663 0.36829 0.36856 Eigenvalues --- 0.36889 0.38702 0.61950 0.64359 RFO step: Lambda=-4.54170000D-05 EMin= 1.05032450D-02 Quartic linear search produced a step of -0.03578. Iteration 1 RMS(Cart)= 0.00279613 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.36D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05561 -0.00037 -0.00099 0.00031 -0.00068 2.05493 R2 2.05350 -0.00049 -0.00094 -0.00006 -0.00100 2.05250 R3 2.53275 -0.00109 -0.00138 0.00013 -0.00124 2.53151 R4 2.05937 -0.00019 -0.00100 0.00080 -0.00020 2.05918 R5 2.79222 -0.00332 0.00006 -0.00929 -0.00922 2.78299 R6 2.05937 -0.00019 -0.00100 0.00080 -0.00020 2.05918 R7 2.53275 -0.00109 -0.00138 0.00013 -0.00124 2.53151 R8 2.05561 -0.00037 -0.00099 0.00031 -0.00068 2.05493 R9 2.05350 -0.00049 -0.00094 -0.00006 -0.00100 2.05250 A1 2.02602 0.00050 0.00002 0.00296 0.00299 2.02901 A2 2.13990 -0.00025 0.00002 -0.00155 -0.00153 2.13837 A3 2.11727 -0.00024 -0.00005 -0.00141 -0.00146 2.11581 A4 2.06467 -0.00078 0.00019 -0.00467 -0.00448 2.06019 A5 2.21832 0.00032 -0.00028 0.00175 0.00147 2.21979 A6 2.00019 0.00046 0.00009 0.00292 0.00300 2.00320 A7 2.00019 0.00046 0.00009 0.00292 0.00300 2.00320 A8 2.21832 0.00032 -0.00028 0.00175 0.00147 2.21979 A9 2.06467 -0.00078 0.00019 -0.00467 -0.00448 2.06019 A10 2.13990 -0.00025 0.00002 -0.00155 -0.00153 2.13837 A11 2.11727 -0.00024 -0.00005 -0.00141 -0.00146 2.11581 A12 2.02602 0.00050 0.00002 0.00296 0.00299 2.02901 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003317 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.006424 0.001800 NO RMS Displacement 0.002798 0.001200 NO Predicted change in Energy=-2.495150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.545997 -0.504109 2 1 0 0.000000 1.168811 -1.524019 3 1 0 0.000000 2.626265 -0.391371 4 6 0 0.000000 0.736348 0.563152 5 1 0 0.000000 1.192976 1.552530 6 6 0 0.000000 -0.736348 0.563152 7 1 0 0.000000 -1.192976 1.552530 8 6 0 0.000000 -1.545997 -0.504109 9 1 0 0.000000 -1.168811 -1.524019 10 1 0 0.000000 -2.626265 -0.391371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087422 0.000000 3 H 1.086135 1.845824 0.000000 4 C 1.339618 2.131503 2.117286 0.000000 5 H 2.086717 3.076644 2.415174 1.089669 0.000000 6 C 2.519553 2.825936 3.495466 1.472697 2.168217 7 H 3.425163 3.878555 4.285482 2.168217 2.385953 8 C 3.091994 2.900068 4.173785 2.519553 3.425163 9 H 2.900068 2.337621 3.960492 2.825936 3.878555 10 H 4.173785 3.960492 5.252531 3.495466 4.285482 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.339618 2.086717 0.000000 9 H 2.131503 3.076644 1.087422 0.000000 10 H 2.117286 2.415174 1.086135 1.845824 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.545997 -0.503535 2 1 0 0.000000 1.168811 -1.523446 3 1 0 0.000000 2.626265 -0.390797 4 6 0 0.000000 0.736348 0.563725 5 1 0 0.000000 1.192976 1.553104 6 6 0 0.000000 -0.736348 0.563725 7 1 0 0.000000 -1.192976 1.553104 8 6 0 0.000000 -1.545997 -0.503535 9 1 0 0.000000 -1.168811 -1.523446 10 1 0 0.000000 -2.626265 -0.390797 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4594145 5.6215473 4.4546097 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4447474366 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.87D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\react_cisbutadiene_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.985948626 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000470499 -0.000231691 2 1 0.000000000 -0.000022856 0.000138980 3 1 0.000000000 -0.000190532 0.000088659 4 6 0.000000000 -0.001003403 0.000139691 5 1 0.000000000 0.000200951 -0.000135638 6 6 0.000000000 0.001003403 0.000139691 7 1 0.000000000 -0.000200951 -0.000135638 8 6 0.000000000 -0.000470499 -0.000231691 9 1 0.000000000 0.000022856 0.000138980 10 1 0.000000000 0.000190532 0.000088659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003403 RMS 0.000308130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545340 RMS 0.000164890 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.05D-05 DEPred=-2.50D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 5.0454D-01 4.0303D-02 Trust test= 1.22D+00 RLast= 1.34D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01050 0.02129 0.02129 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.12920 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16083 0.21214 0.22000 Eigenvalues --- 0.32867 0.36605 0.36709 0.36829 0.36875 Eigenvalues --- 0.36889 0.36954 0.61950 0.66753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.13847412D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28089 -0.28089 Iteration 1 RMS(Cart)= 0.00194090 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.24D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05493 -0.00012 -0.00019 -0.00016 -0.00035 2.05458 R2 2.05250 -0.00018 -0.00028 -0.00029 -0.00057 2.05193 R3 2.53151 0.00016 -0.00035 0.00079 0.00044 2.53195 R4 2.05918 -0.00004 -0.00005 0.00002 -0.00004 2.05914 R5 2.78299 -0.00055 -0.00259 0.00017 -0.00242 2.78057 R6 2.05918 -0.00004 -0.00005 0.00002 -0.00004 2.05914 R7 2.53151 0.00016 -0.00035 0.00079 0.00044 2.53195 R8 2.05493 -0.00012 -0.00019 -0.00016 -0.00035 2.05458 R9 2.05250 -0.00018 -0.00028 -0.00029 -0.00057 2.05193 A1 2.02901 0.00012 0.00084 0.00027 0.00111 2.03011 A2 2.13837 -0.00002 -0.00043 0.00019 -0.00024 2.13813 A3 2.11581 -0.00010 -0.00041 -0.00046 -0.00086 2.11494 A4 2.06019 -0.00036 -0.00126 -0.00161 -0.00287 2.05732 A5 2.21979 0.00023 0.00041 0.00102 0.00144 2.22123 A6 2.00320 0.00013 0.00084 0.00059 0.00143 2.00463 A7 2.00320 0.00013 0.00084 0.00059 0.00143 2.00463 A8 2.21979 0.00023 0.00041 0.00102 0.00144 2.22123 A9 2.06019 -0.00036 -0.00126 -0.00161 -0.00287 2.05732 A10 2.13837 -0.00002 -0.00043 0.00019 -0.00024 2.13813 A11 2.11581 -0.00010 -0.00041 -0.00046 -0.00086 2.11494 A12 2.02901 0.00012 0.00084 0.00027 0.00111 2.03011 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.004811 0.001800 NO RMS Displacement 0.001941 0.001200 NO Predicted change in Energy=-2.659197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547028 -0.504018 2 1 0 0.000000 1.171126 -1.524203 3 1 0 0.000000 2.626733 -0.388825 4 6 0 0.000000 0.735707 0.562262 5 1 0 0.000000 1.193743 1.550967 6 6 0 0.000000 -0.735707 0.562262 7 1 0 0.000000 -1.193743 1.550967 8 6 0 0.000000 -1.547028 -0.504018 9 1 0 0.000000 -1.171126 -1.524203 10 1 0 0.000000 -2.626733 -0.388825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087236 0.000000 3 H 1.085832 1.846043 0.000000 4 C 1.339849 2.131415 2.116730 0.000000 5 H 2.085131 3.075253 2.411690 1.089649 0.000000 6 C 2.519490 2.826544 3.494362 1.471414 2.168021 7 H 3.425608 3.879340 4.284721 2.168021 2.387487 8 C 3.094056 2.903298 4.175350 2.519490 3.425608 9 H 2.903298 2.342253 3.963940 2.826544 3.879340 10 H 4.175350 3.963940 5.253466 3.494362 4.284721 6 7 8 9 10 6 C 0.000000 7 H 1.089649 0.000000 8 C 1.339849 2.085131 0.000000 9 H 2.131415 3.075253 1.087236 0.000000 10 H 2.116730 2.411690 1.085832 1.846043 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547028 -0.503178 2 1 0 0.000000 1.171126 -1.523364 3 1 0 0.000000 2.626733 -0.387985 4 6 0 0.000000 0.735707 0.563102 5 1 0 0.000000 1.193743 1.551806 6 6 0 0.000000 -0.735707 0.563102 7 1 0 0.000000 -1.193743 1.551806 8 6 0 0.000000 -1.547028 -0.503178 9 1 0 0.000000 -1.171126 -1.523364 10 1 0 0.000000 -2.626733 -0.387985 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4945099 5.6169597 4.4532369 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4503453427 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.87D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\react_cisbutadiene_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.985951279 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000007251 -0.000087154 2 1 0.000000000 -0.000000036 -0.000015753 3 1 0.000000000 0.000002197 0.000021233 4 6 0.000000000 -0.000026810 0.000076524 5 1 0.000000000 -0.000002725 0.000005149 6 6 0.000000000 0.000026810 0.000076524 7 1 0.000000000 0.000002725 0.000005149 8 6 0.000000000 -0.000007251 -0.000087154 9 1 0.000000000 0.000000036 -0.000015753 10 1 0.000000000 -0.000002197 0.000021233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087154 RMS 0.000031582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070697 RMS 0.000022865 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.65D-06 DEPred=-2.66D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-03 DXNew= 5.0454D-01 1.7982D-02 Trust test= 9.98D-01 RLast= 5.99D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01050 0.02127 0.02127 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.12623 0.16000 0.16000 Eigenvalues --- 0.16000 0.16080 0.16174 0.21871 0.22000 Eigenvalues --- 0.32272 0.36605 0.36674 0.36829 0.36872 Eigenvalues --- 0.36889 0.37756 0.61950 0.65260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.87894889D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99786 0.00188 0.00026 Iteration 1 RMS(Cart)= 0.00012807 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.96D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05458 0.00001 0.00000 0.00003 0.00004 2.05461 R2 2.05193 0.00000 0.00000 0.00000 0.00001 2.05193 R3 2.53195 0.00007 0.00000 0.00012 0.00012 2.53206 R4 2.05914 0.00000 0.00000 0.00001 0.00001 2.05915 R5 2.78057 -0.00002 0.00001 -0.00010 -0.00009 2.78048 R6 2.05914 0.00000 0.00000 0.00001 0.00001 2.05915 R7 2.53195 0.00007 0.00000 0.00012 0.00012 2.53206 R8 2.05458 0.00001 0.00000 0.00003 0.00004 2.05461 R9 2.05193 0.00000 0.00000 0.00000 0.00001 2.05193 A1 2.03011 0.00001 0.00000 0.00008 0.00008 2.03019 A2 2.13813 0.00002 0.00000 0.00013 0.00013 2.13826 A3 2.11494 -0.00003 0.00000 -0.00021 -0.00021 2.11473 A4 2.05732 0.00002 0.00001 0.00006 0.00007 2.05739 A5 2.22123 -0.00003 0.00000 -0.00013 -0.00013 2.22110 A6 2.00463 0.00001 0.00000 0.00006 0.00006 2.00469 A7 2.00463 0.00001 0.00000 0.00006 0.00006 2.00469 A8 2.22123 -0.00003 0.00000 -0.00013 -0.00013 2.22110 A9 2.05732 0.00002 0.00001 0.00006 0.00007 2.05739 A10 2.13813 0.00002 0.00000 0.00013 0.00013 2.13826 A11 2.11494 -0.00003 0.00000 -0.00021 -0.00021 2.11473 A12 2.03011 0.00001 0.00000 0.00008 0.00008 2.03019 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-2.634132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3398 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0896 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4714 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3398 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0872 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3168 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5058 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1773 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.876 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2671 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8568 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.8568 -DE/DX = 0.0 ! ! A8 A(4,6,8) 127.2671 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.876 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.5058 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.1773 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3168 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547028 -0.504018 2 1 0 0.000000 1.171126 -1.524203 3 1 0 0.000000 2.626733 -0.388825 4 6 0 0.000000 0.735707 0.562262 5 1 0 0.000000 1.193743 1.550967 6 6 0 0.000000 -0.735707 0.562262 7 1 0 0.000000 -1.193743 1.550967 8 6 0 0.000000 -1.547028 -0.504018 9 1 0 0.000000 -1.171126 -1.524203 10 1 0 0.000000 -2.626733 -0.388825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087236 0.000000 3 H 1.085832 1.846043 0.000000 4 C 1.339849 2.131415 2.116730 0.000000 5 H 2.085131 3.075253 2.411690 1.089649 0.000000 6 C 2.519490 2.826544 3.494362 1.471414 2.168021 7 H 3.425608 3.879340 4.284721 2.168021 2.387487 8 C 3.094056 2.903298 4.175350 2.519490 3.425608 9 H 2.903298 2.342253 3.963940 2.826544 3.879340 10 H 4.175350 3.963940 5.253466 3.494362 4.284721 6 7 8 9 10 6 C 0.000000 7 H 1.089649 0.000000 8 C 1.339849 2.085131 0.000000 9 H 2.131415 3.075253 1.087236 0.000000 10 H 2.116730 2.411690 1.085832 1.846043 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547028 -0.503178 2 1 0 0.000000 1.171126 -1.523364 3 1 0 0.000000 2.626733 -0.387985 4 6 0 0.000000 0.735707 0.563102 5 1 0 0.000000 1.193743 1.551806 6 6 0 0.000000 -0.735707 0.563102 7 1 0 0.000000 -1.193743 1.551806 8 6 0 0.000000 -1.547028 -0.503178 9 1 0 0.000000 -1.171126 -1.523364 10 1 0 0.000000 -2.626733 -0.387985 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4945099 5.6169597 4.4532369 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79825 Alpha occ. eigenvalues -- -0.72474 -0.61822 -0.52662 -0.48756 -0.43655 Alpha occ. eigenvalues -- -0.41619 -0.35977 -0.34786 -0.31708 -0.22735 Alpha virt. eigenvalues -- -0.03013 0.09644 0.10083 0.11473 0.15316 Alpha virt. eigenvalues -- 0.19207 0.20164 0.21005 0.30624 0.34060 Alpha virt. eigenvalues -- 0.43252 0.46726 0.52743 0.53218 0.58676 Alpha virt. eigenvalues -- 0.59540 0.62692 0.64102 0.67725 0.68962 Alpha virt. eigenvalues -- 0.69327 0.83377 0.86036 0.88106 0.89353 Alpha virt. eigenvalues -- 0.93021 0.95615 0.98682 1.05509 1.07754 Alpha virt. eigenvalues -- 1.18332 1.23861 1.34037 1.45807 1.48278 Alpha virt. eigenvalues -- 1.52122 1.65584 1.75245 1.77708 1.87986 Alpha virt. eigenvalues -- 1.96079 2.00783 2.10522 2.16316 2.21995 Alpha virt. eigenvalues -- 2.25183 2.27879 2.54176 2.55006 2.55363 Alpha virt. eigenvalues -- 2.62123 2.86566 3.07921 4.06618 4.14861 Alpha virt. eigenvalues -- 4.20071 4.48268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057217 0.364825 0.364748 0.653724 -0.057746 -0.038758 2 H 0.364825 0.566542 -0.043078 -0.030984 0.006022 -0.012458 3 H 0.364748 -0.043078 0.558518 -0.020408 -0.008381 0.004446 4 C 0.653724 -0.030984 -0.020408 4.752954 0.364301 0.448146 5 H -0.057746 0.006022 -0.008381 0.364301 0.612903 -0.043436 6 C -0.038758 -0.012458 0.004446 0.448146 -0.043436 4.752954 7 H 0.006463 0.000017 -0.000167 -0.043436 -0.006889 0.364301 8 C -0.021278 0.005193 0.000081 -0.038758 0.006463 0.653724 9 H 0.005193 0.003284 -0.000102 -0.012458 0.000017 -0.030984 10 H 0.000081 -0.000102 0.000001 0.004446 -0.000167 -0.020408 7 8 9 10 1 C 0.006463 -0.021278 0.005193 0.000081 2 H 0.000017 0.005193 0.003284 -0.000102 3 H -0.000167 0.000081 -0.000102 0.000001 4 C -0.043436 -0.038758 -0.012458 0.004446 5 H -0.006889 0.006463 0.000017 -0.000167 6 C 0.364301 0.653724 -0.030984 -0.020408 7 H 0.612903 -0.057746 0.006022 -0.008381 8 C -0.057746 5.057217 0.364825 0.364748 9 H 0.006022 0.364825 0.566542 -0.043078 10 H -0.008381 0.364748 -0.043078 0.558518 Mulliken charges: 1 1 C -0.334470 2 H 0.140739 3 H 0.144342 4 C -0.077525 5 H 0.126913 6 C -0.077525 7 H 0.126913 8 C -0.334470 9 H 0.140739 10 H 0.144342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049388 4 C 0.049388 6 C 0.049388 8 C -0.049388 Electronic spatial extent (au): = 308.6387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0852 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9018 YY= -22.7338 ZZ= -22.4621 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5359 YY= 1.6321 ZZ= 1.9038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2953 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2104 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1130 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9108 YYYY= -264.1829 ZZZZ= -95.2322 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1233 XXZZ= -23.0007 YYZZ= -64.1150 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044503453427D+02 E-N=-5.693509505415D+02 KE= 1.543944777107D+02 Symmetry A1 KE= 7.614291539274D+01 Symmetry A2 KE= 2.260703786263D+00 Symmetry B1 KE= 1.970333107271D+00 Symmetry B2 KE= 7.402052542440D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C4H6|SHP13|16-Oct- 2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,0.,1.547027989,-0.5040175216|H,0.,1.17112 62518,-1.5242033791|H,0.,2.6267329026,-0.3888249832|C,0.,0.7357068402, 0.5622620662|H,0.,1.1937434377,1.5509666678|C,0.,-0.7357068402,0.56226 20662|H,0.,-1.1937434377,1.5509666678|C,0.,-1.547027989,-0.5040175216| H,0.,-1.1711262518,-1.5242033791|H,0.,-2.6267329026,-0.3888249832||Ver sion=EM64W-G09RevD.01|State=1-A1|HF=-155.9859513|RMSD=4.451e-009|RMSF= 3.158e-005|Dipole=0.,0.,0.0335333|Quadrupole=-2.6288391,1.2134017,1.41 54374,0.,0.,0.|PG=C02V [SGV(C4H6)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:11:27 2015.