Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6828. 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 20-Mar-2014 ****************************************** %rwf=Opt butadiene (semi empirical).rwf %nosave %chk=H:\Physicial computaional\testing\Opt butadiene (semi empirical).chk Default route: MaxDisk=10GB ----------------------------------- # opt hf/6-31g(d) geom=connectivity ----------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.72473 0.57487 C 0. 1.50314 -0.50979 H 0. 1.18336 1.58052 H 0. 2.59848 -0.43788 H 0. 1.10625 -1.53316 C 0. -0.72473 0.57487 C 0. -1.50314 -0.50979 H 0. -1.10625 -1.53316 H 0. -2.59848 -0.43788 H 0. -1.18336 1.58052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 estimate D2E/DX2 ! ! R2 R(1,3) 1.1053 estimate D2E/DX2 ! ! R3 R(1,6) 1.4495 estimate D2E/DX2 ! ! R4 R(2,4) 1.0977 estimate D2E/DX2 ! ! R5 R(2,5) 1.0976 estimate D2E/DX2 ! ! R6 R(6,7) 1.3351 estimate D2E/DX2 ! ! R7 R(6,10) 1.1053 estimate D2E/DX2 ! ! R8 R(7,8) 1.0976 estimate D2E/DX2 ! ! R9 R(7,9) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8193 estimate D2E/DX2 ! ! A2 A(2,1,6) 125.6653 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5154 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.909 estimate D2E/DX2 ! ! A5 A(1,2,5) 123.1366 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.9544 estimate D2E/DX2 ! ! A7 A(1,6,7) 125.6653 estimate D2E/DX2 ! ! A8 A(1,6,10) 114.5154 estimate D2E/DX2 ! ! A9 A(7,6,10) 119.8193 estimate D2E/DX2 ! ! A10 A(6,7,8) 123.1366 estimate D2E/DX2 ! ! A11 A(6,7,9) 121.909 estimate D2E/DX2 ! ! A12 A(8,7,9) 114.9544 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,7,8) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,7,9) 180.0 estimate D2E/DX2 ! ! D11 D(10,6,7,8) 180.0 estimate D2E/DX2 ! ! D12 D(10,6,7,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.724732 0.574873 2 6 0 0.000000 1.503144 -0.509788 3 1 0 0.000000 1.183360 1.580524 4 1 0 0.000000 2.598476 -0.437876 5 1 0 0.000000 1.106245 -1.533156 6 6 0 0.000000 -0.724732 0.574873 7 6 0 0.000000 -1.503144 -0.509788 8 1 0 0.000000 -1.106245 -1.533156 9 1 0 0.000000 -2.598476 -0.437876 10 1 0 0.000000 -1.183360 1.580524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.105294 2.114632 0.000000 4 H 2.129925 1.097690 2.465055 0.000000 5 H 2.142274 1.097638 3.114635 1.851051 0.000000 6 C 1.449464 2.477886 2.156884 3.474100 2.792179 7 C 2.477886 3.006288 3.403926 4.102251 2.802890 8 H 2.792179 2.802890 3.864880 3.863237 2.212491 9 H 3.474100 4.102251 4.286750 5.196953 3.863237 10 H 2.156884 3.403926 2.366720 4.286750 3.864880 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 2.142274 1.097638 0.000000 9 H 2.129925 1.097690 1.851051 0.000000 10 H 1.105294 2.114632 3.114635 2.465055 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 0.724732 0.574873 2 6 0 0.000000 1.503144 -0.509788 3 1 0 0.000000 1.183360 1.580524 4 1 0 0.000000 2.598476 -0.437876 5 1 0 0.000000 1.106245 -1.533156 6 6 0 0.000000 -0.724732 0.574873 7 6 0 0.000000 -1.503144 -0.509788 8 1 0 0.000000 -1.106245 -1.533156 9 1 0 0.000000 -2.598476 -0.437876 10 1 0 0.000000 -1.183360 1.580524 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827795 5.8949099 4.5923247 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 105.0840154724 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.67D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 (A1) (B2) (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) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (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. SCF Done: E(RHF) = -154.909271070 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0022 ********************************************************************** 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) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (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 -- -11.23682 -11.23600 -11.22948 -11.22948 -1.08684 Alpha occ. eigenvalues -- -0.98418 -0.84087 -0.71676 -0.66189 -0.61062 Alpha occ. eigenvalues -- -0.57115 -0.50784 -0.49212 -0.43887 -0.31554 Alpha virt. eigenvalues -- 0.11750 0.24133 0.25396 0.27772 0.30283 Alpha virt. eigenvalues -- 0.34205 0.35492 0.36566 0.47108 0.51206 Alpha virt. eigenvalues -- 0.62774 0.65557 0.73379 0.75234 0.81675 Alpha virt. eigenvalues -- 0.82097 0.82898 0.88512 0.92157 0.93190 Alpha virt. eigenvalues -- 0.94288 1.08796 1.11433 1.14415 1.16087 Alpha virt. eigenvalues -- 1.20458 1.21475 1.25623 1.30386 1.31051 Alpha virt. eigenvalues -- 1.42308 1.47644 1.60745 1.72524 1.73445 Alpha virt. eigenvalues -- 1.80663 1.94439 2.05021 2.08491 2.18866 Alpha virt. eigenvalues -- 2.26679 2.32395 2.42813 2.50695 2.53448 Alpha virt. eigenvalues -- 2.58504 2.60771 2.88277 2.89563 2.91953 Alpha virt. eigenvalues -- 2.98711 3.25049 3.45915 4.49996 4.56873 Alpha virt. eigenvalues -- 4.61890 4.90184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.879938 0.649141 0.391305 -0.033091 -0.041215 0.396466 2 C 0.649141 5.060479 -0.035603 0.391480 0.393089 -0.052684 3 H 0.391305 -0.035603 0.498175 -0.003215 0.002888 -0.040647 4 H -0.033091 0.391480 -0.003215 0.490907 -0.028203 0.002336 5 H -0.041215 0.393089 0.002888 -0.028203 0.498239 -0.002949 6 C 0.396466 -0.052684 -0.040647 0.002336 -0.002949 4.879938 7 C -0.052684 -0.016454 0.003217 0.000081 0.000930 0.649141 8 H -0.002949 0.000930 0.000029 -0.000043 0.001071 -0.041215 9 H 0.002336 0.000081 -0.000099 0.000002 -0.000043 -0.033091 10 H -0.040647 0.003217 -0.002316 -0.000099 0.000029 0.391305 7 8 9 10 1 C -0.052684 -0.002949 0.002336 -0.040647 2 C -0.016454 0.000930 0.000081 0.003217 3 H 0.003217 0.000029 -0.000099 -0.002316 4 H 0.000081 -0.000043 0.000002 -0.000099 5 H 0.000930 0.001071 -0.000043 0.000029 6 C 0.649141 -0.041215 -0.033091 0.391305 7 C 5.060479 0.393089 0.391480 -0.035603 8 H 0.393089 0.498239 -0.028203 0.002888 9 H 0.391480 -0.028203 0.490907 -0.003215 10 H -0.035603 0.002888 -0.003215 0.498175 Mulliken charges: 1 1 C -0.148600 2 C -0.393676 3 H 0.186266 4 H 0.179846 5 H 0.176164 6 C -0.148600 7 C -0.393676 8 H 0.176164 9 H 0.179846 10 H 0.186266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037666 2 C -0.037666 6 C 0.037666 7 C -0.037666 Electronic spatial extent (au): = 302.8508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0437 Tot= 0.0437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8114 YY= -23.2208 ZZ= -22.2890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0377 YY= 1.5529 ZZ= 2.4847 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.5666 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1798 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5560 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.9596 YYYY= -254.4691 ZZZZ= -95.5234 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.8729 XXZZ= -24.0409 YYZZ= -62.3753 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.050840154724D+02 E-N=-5.702421677117D+02 KE= 1.545725637836D+02 Symmetry A1 KE= 7.636246949268D+01 Symmetry A2 KE= 2.120062748366D+00 Symmetry B1 KE= 1.847152122466D+00 Symmetry B2 KE= 7.424287942012D+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 0.033248181 0.001773403 2 6 0.000000000 0.007803015 0.000509979 3 1 0.000000000 -0.004180057 -0.019456001 4 1 0.000000000 -0.016457883 0.000993149 5 1 0.000000000 0.004604932 0.016179470 6 6 0.000000000 -0.033248181 0.001773403 7 6 0.000000000 -0.007803015 0.000509979 8 1 0.000000000 -0.004604932 0.016179470 9 1 0.000000000 0.016457883 0.000993149 10 1 0.000000000 0.004180057 -0.019456001 ------------------------------------------------------------------- Cartesian Forces: Max 0.033248181 RMS 0.011889971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025018189 RMS 0.010165289 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 --- 0.01434 0.02227 0.02227 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33103 0.33103 0.33939 0.33939 0.33945 Eigenvalues --- 0.33945 0.38315 0.58324 0.58324 RFO step: Lambda=-9.67099817D-03 EMin= 1.43444607D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07208255 RMS(Int)= 0.00100390 Iteration 2 RMS(Cart)= 0.00176380 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.35D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52292 -0.01673 0.00000 -0.02821 -0.02821 2.49471 R2 2.08870 -0.01944 0.00000 -0.05705 -0.05705 2.03165 R3 2.73909 0.02502 0.00000 0.06369 0.06369 2.80278 R4 2.07433 -0.01636 0.00000 -0.04686 -0.04686 2.02747 R5 2.07424 -0.01675 0.00000 -0.04798 -0.04798 2.02626 R6 2.52292 -0.01673 0.00000 -0.02821 -0.02821 2.49471 R7 2.08870 -0.01944 0.00000 -0.05705 -0.05705 2.03165 R8 2.07424 -0.01675 0.00000 -0.04798 -0.04798 2.02626 R9 2.07433 -0.01636 0.00000 -0.04686 -0.04686 2.02747 A1 2.09124 -0.00923 0.00000 -0.04705 -0.04705 2.04419 A2 2.19327 0.00954 0.00000 0.04155 0.04155 2.23482 A3 1.99867 -0.00031 0.00000 0.00551 0.00551 2.00418 A4 2.12771 -0.00178 0.00000 -0.01052 -0.01052 2.11719 A5 2.14914 -0.00072 0.00000 -0.00426 -0.00426 2.14488 A6 2.00633 0.00251 0.00000 0.01478 0.01478 2.02111 A7 2.19327 0.00954 0.00000 0.04155 0.04155 2.23482 A8 1.99867 -0.00031 0.00000 0.00551 0.00551 2.00418 A9 2.09124 -0.00923 0.00000 -0.04705 -0.04705 2.04419 A10 2.14914 -0.00072 0.00000 -0.00426 -0.00426 2.14488 A11 2.12771 -0.00178 0.00000 -0.01052 -0.01052 2.11719 A12 2.00633 0.00251 0.00000 0.01478 0.01478 2.02111 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.025018 0.000450 NO RMS Force 0.010165 0.000300 NO Maximum Displacement 0.186607 0.001800 NO RMS Displacement 0.071104 0.001200 NO Predicted change in Energy=-4.979544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.741583 0.541065 2 6 0 0.000000 1.555174 -0.498573 3 1 0 0.000000 1.193066 1.516777 4 1 0 0.000000 2.620652 -0.372664 5 1 0 0.000000 1.204994 -1.512028 6 6 0 0.000000 -0.741583 0.541065 7 6 0 0.000000 -1.555174 -0.498573 8 1 0 0.000000 -1.204994 -1.512028 9 1 0 0.000000 -2.620652 -0.372664 10 1 0 0.000000 -1.193066 1.516777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320142 0.000000 3 H 1.075105 2.047622 0.000000 4 H 2.089450 1.072892 2.368119 0.000000 5 H 2.104742 1.072249 3.028829 1.817207 0.000000 6 C 1.483166 2.521098 2.166767 3.484182 2.829196 7 C 2.521098 3.110347 3.407998 4.177724 2.940343 8 H 2.829196 2.940343 3.863205 3.991707 2.409988 9 H 3.484182 4.177724 4.256105 5.241305 3.991707 10 H 2.166767 3.407998 2.386132 4.256105 3.863205 6 7 8 9 10 6 C 0.000000 7 C 1.320142 0.000000 8 H 2.104742 1.072249 0.000000 9 H 2.089450 1.072892 1.817207 0.000000 10 H 1.075105 2.047622 3.028829 2.368119 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 0.741583 0.548595 2 6 0 0.000000 1.555174 -0.491042 3 1 0 0.000000 1.193066 1.524308 4 1 0 0.000000 2.620652 -0.365133 5 1 0 0.000000 1.204994 -1.504498 6 6 0 0.000000 -0.741583 0.548595 7 6 0 0.000000 -1.555174 -0.491042 8 1 0 0.000000 -1.204994 -1.504498 9 1 0 0.000000 -2.620652 -0.365133 10 1 0 0.000000 -1.193066 1.524308 --------------------------------------------------------------------- Rotational constants (GHZ): 22.4455487 5.5607527 4.4566451 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 105.0975133823 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.75D-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: "H:\Physicial computaional\testing\Opt butadiene (semi empirical).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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. SCF Done: E(RHF) = -154.913262712 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0006 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 -0.002308770 0.001628531 2 6 0.000000000 -0.000847062 -0.002861741 3 1 0.000000000 -0.000681006 0.002622146 4 1 0.000000000 0.001362070 0.001258806 5 1 0.000000000 -0.001590188 -0.002647742 6 6 0.000000000 0.002308770 0.001628531 7 6 0.000000000 0.000847062 -0.002861741 8 1 0.000000000 0.001590188 -0.002647742 9 1 0.000000000 -0.001362070 0.001258806 10 1 0.000000000 0.000681006 0.002622146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861741 RMS 0.001574973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004064956 RMS 0.001964475 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.99D-03 DEPred=-4.98D-03 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1778D-01 Trust test= 8.02D-01 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02206 0.02206 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.15798 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16341 0.22000 0.23329 Eigenvalues --- 0.33103 0.33253 0.33834 0.33939 0.33945 Eigenvalues --- 0.35677 0.40472 0.58324 0.59469 RFO step: Lambda=-1.26013395D-04 EMin= 1.43444607D-02 Quartic linear search produced a step of -0.14922. Iteration 1 RMS(Cart)= 0.02046812 RMS(Int)= 0.00008858 Iteration 2 RMS(Cart)= 0.00016621 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.46D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49471 0.00268 0.00421 -0.00075 0.00346 2.49816 R2 2.03165 0.00209 0.00851 -0.00418 0.00433 2.03598 R3 2.80278 -0.00406 -0.00950 0.00161 -0.00789 2.79488 R4 2.02747 0.00150 0.00699 -0.00409 0.00290 2.03038 R5 2.02626 0.00302 0.00716 -0.00046 0.00669 2.03295 R6 2.49471 0.00268 0.00421 -0.00075 0.00346 2.49816 R7 2.03165 0.00209 0.00851 -0.00418 0.00433 2.03598 R8 2.02626 0.00302 0.00716 -0.00046 0.00669 2.03295 R9 2.02747 0.00150 0.00699 -0.00409 0.00290 2.03038 A1 2.04419 0.00374 0.00702 0.00891 0.01593 2.06012 A2 2.23482 -0.00399 -0.00620 -0.00835 -0.01455 2.22027 A3 2.00418 0.00025 -0.00082 -0.00056 -0.00138 2.00280 A4 2.11719 -0.00104 0.00157 -0.00736 -0.00579 2.11141 A5 2.14488 -0.00013 0.00064 -0.00140 -0.00077 2.14412 A6 2.02111 0.00117 -0.00221 0.00876 0.00655 2.02766 A7 2.23482 -0.00399 -0.00620 -0.00835 -0.01455 2.22027 A8 2.00418 0.00025 -0.00082 -0.00056 -0.00138 2.00280 A9 2.04419 0.00374 0.00702 0.00891 0.01593 2.06012 A10 2.14488 -0.00013 0.00064 -0.00140 -0.00077 2.14412 A11 2.11719 -0.00104 0.00157 -0.00736 -0.00579 2.11141 A12 2.02111 0.00117 -0.00221 0.00876 0.00655 2.02766 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.004065 0.000450 NO RMS Force 0.001964 0.000300 NO Maximum Displacement 0.062151 0.001800 NO RMS Displacement 0.020584 0.001200 NO Predicted change in Energy=-1.905724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.739494 0.549840 2 6 0 0.000000 1.538976 -0.502983 3 1 0 0.000000 1.190587 1.528256 4 1 0 0.000000 2.607045 -0.386250 5 1 0 0.000000 1.172105 -1.514286 6 6 0 0.000000 -0.739494 0.549840 7 6 0 0.000000 -1.538976 -0.502983 8 1 0 0.000000 -1.172105 -1.514286 9 1 0 0.000000 -2.607045 -0.386250 10 1 0 0.000000 -1.190587 1.528256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321971 0.000000 3 H 1.077397 2.060900 0.000000 4 H 2.089022 1.074429 2.381531 0.000000 5 H 2.108973 1.075792 3.042598 1.825245 0.000000 6 C 1.478988 2.509953 2.163911 3.474995 2.813330 7 C 2.509953 3.077953 3.402418 4.147665 2.893561 8 H 2.813330 2.893561 3.852191 3.943912 2.344210 9 H 3.474995 4.147665 4.252922 5.214091 3.943912 10 H 2.163911 3.402418 2.381175 4.252922 3.852191 6 7 8 9 10 6 C 0.000000 7 C 1.321971 0.000000 8 H 2.108973 1.075792 0.000000 9 H 2.089022 1.074429 1.825245 0.000000 10 H 1.077397 2.060900 3.042598 2.381531 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 0.739494 0.555916 2 6 0 0.000000 1.538976 -0.496907 3 1 0 0.000000 1.190587 1.534332 4 1 0 0.000000 2.607045 -0.380174 5 1 0 0.000000 1.172105 -1.508210 6 6 0 0.000000 -0.739494 0.555916 7 6 0 0.000000 -1.538976 -0.496907 8 1 0 0.000000 -1.172105 -1.508210 9 1 0 0.000000 -2.607045 -0.380174 10 1 0 0.000000 -1.190587 1.534332 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0156919 5.6597650 4.5023156 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 105.2344921147 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.72D-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: "H:\Physicial computaional\testing\Opt butadiene (semi empirical).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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. SCF Done: E(RHF) = -154.913459890 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0007 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 0.000146286 0.000179708 2 6 0.000000000 0.000064783 -0.000741906 3 1 0.000000000 0.000087422 0.000169117 4 1 0.000000000 0.000326989 0.000150265 5 1 0.000000000 -0.000151825 0.000242817 6 6 0.000000000 -0.000146286 0.000179708 7 6 0.000000000 -0.000064783 -0.000741906 8 1 0.000000000 0.000151825 0.000242817 9 1 0.000000000 -0.000326989 0.000150265 10 1 0.000000000 -0.000087422 0.000169117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741906 RMS 0.000238896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473654 RMS 0.000196108 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.97D-04 DEPred=-1.91D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 8.4853D-01 1.0897D-01 Trust test= 1.03D+00 RLast= 3.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02213 0.02213 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.15300 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16560 0.22000 0.22702 Eigenvalues --- 0.33103 0.33129 0.33827 0.33939 0.33945 Eigenvalues --- 0.35356 0.42291 0.58324 0.58390 RFO step: Lambda=-3.88262308D-06 EMin= 1.43444607D-02 Quartic linear search produced a step of 0.03153. Iteration 1 RMS(Cart)= 0.00162345 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.97D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49816 0.00042 0.00011 0.00063 0.00074 2.49891 R2 2.03598 0.00019 0.00014 0.00042 0.00056 2.03654 R3 2.79488 0.00047 -0.00025 0.00154 0.00129 2.79618 R4 2.03038 0.00034 0.00009 0.00091 0.00100 2.03138 R5 2.03295 -0.00018 0.00021 -0.00076 -0.00055 2.03241 R6 2.49816 0.00042 0.00011 0.00063 0.00074 2.49891 R7 2.03598 0.00019 0.00014 0.00042 0.00056 2.03654 R8 2.03295 -0.00018 0.00021 -0.00076 -0.00055 2.03241 R9 2.03038 0.00034 0.00009 0.00091 0.00100 2.03138 A1 2.06012 0.00009 0.00050 -0.00007 0.00043 2.06056 A2 2.22027 -0.00019 -0.00046 -0.00048 -0.00094 2.21933 A3 2.00280 0.00010 -0.00004 0.00055 0.00051 2.00330 A4 2.11141 0.00000 -0.00018 0.00012 -0.00006 2.11135 A5 2.14412 -0.00023 -0.00002 -0.00146 -0.00149 2.14263 A6 2.02766 0.00023 0.00021 0.00134 0.00155 2.02921 A7 2.22027 -0.00019 -0.00046 -0.00048 -0.00094 2.21933 A8 2.00280 0.00010 -0.00004 0.00055 0.00051 2.00330 A9 2.06012 0.00009 0.00050 -0.00007 0.00043 2.06056 A10 2.14412 -0.00023 -0.00002 -0.00146 -0.00149 2.14263 A11 2.11141 0.00000 -0.00018 0.00012 -0.00006 2.11135 A12 2.02766 0.00023 0.00021 0.00134 0.00155 2.02921 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000474 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.005222 0.001800 NO RMS Displacement 0.001624 0.001200 NO Predicted change in Energy=-2.135018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.739837 0.550414 2 6 0 0.000000 1.538566 -0.503473 3 1 0 0.000000 1.191548 1.528869 4 1 0 0.000000 2.607265 -0.387623 5 1 0 0.000000 1.169342 -1.513611 6 6 0 0.000000 -0.739837 0.550414 7 6 0 0.000000 -1.538566 -0.503473 8 1 0 0.000000 -1.169342 -1.513611 9 1 0 0.000000 -2.607265 -0.387623 10 1 0 0.000000 -1.191548 1.528869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322364 0.000000 3 H 1.077691 2.061756 0.000000 4 H 2.089785 1.074960 2.382687 0.000000 5 H 2.108240 1.075503 3.042562 1.826328 0.000000 6 C 1.479673 2.510338 2.165091 3.476062 2.811612 7 C 2.510338 3.077132 3.403518 4.147450 2.890181 8 H 2.811612 2.890181 3.851037 3.940889 2.338683 9 H 3.476062 4.147450 4.254871 5.214530 3.940889 10 H 2.165091 3.403518 2.383096 4.254871 3.851037 6 7 8 9 10 6 C 0.000000 7 C 1.322364 0.000000 8 H 2.108240 1.075503 0.000000 9 H 2.089785 1.074960 1.826328 0.000000 10 H 1.077691 2.061756 3.042562 2.382687 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 0.739837 0.556462 2 6 0 0.000000 1.538566 -0.497425 3 1 0 0.000000 1.191548 1.534917 4 1 0 0.000000 2.607265 -0.381575 5 1 0 0.000000 1.169342 -1.507564 6 6 0 0.000000 -0.739837 0.556462 7 6 0 0.000000 -1.538566 -0.497425 8 1 0 0.000000 -1.169342 -1.507564 9 1 0 0.000000 -2.607265 -0.381575 10 1 0 0.000000 -1.191548 1.534917 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9881306 5.6613035 4.5021349 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 105.2162326020 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.72D-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: "H:\Physicial computaional\testing\Opt butadiene (semi empirical).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(RHF) = -154.913461939 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0007 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 0.000128134 -0.000022067 2 6 0.000000000 0.000059002 0.000036842 3 1 0.000000000 -0.000033246 -0.000035089 4 1 0.000000000 -0.000092847 0.000021576 5 1 0.000000000 -0.000026380 -0.000001262 6 6 0.000000000 -0.000128134 -0.000022067 7 6 0.000000000 -0.000059002 0.000036842 8 1 0.000000000 0.000026380 -0.000001262 9 1 0.000000000 0.000092847 0.000021576 10 1 0.000000000 0.000033246 -0.000035089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128134 RMS 0.000047514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089981 RMS 0.000035130 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= -2.05D-06 DEPred=-2.14D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-03 DXNew= 8.4853D-01 1.2681D-02 Trust test= 9.60D-01 RLast= 4.23D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01434 0.02213 0.02213 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.13681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16760 0.22000 0.22556 Eigenvalues --- 0.33103 0.33295 0.33939 0.33945 0.35187 Eigenvalues --- 0.37105 0.41308 0.58324 0.61936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.64158107D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96369 0.03631 Iteration 1 RMS(Cart)= 0.00015594 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.80D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49891 -0.00008 -0.00003 -0.00009 -0.00012 2.49879 R2 2.03654 -0.00005 -0.00002 -0.00010 -0.00012 2.03642 R3 2.79618 0.00003 -0.00005 0.00017 0.00013 2.79630 R4 2.03138 -0.00009 -0.00004 -0.00020 -0.00023 2.03115 R5 2.03241 0.00001 0.00002 -0.00001 0.00001 2.03242 R6 2.49891 -0.00008 -0.00003 -0.00009 -0.00012 2.49879 R7 2.03654 -0.00005 -0.00002 -0.00010 -0.00012 2.03642 R8 2.03241 0.00001 0.00002 -0.00001 0.00001 2.03242 R9 2.03138 -0.00009 -0.00004 -0.00020 -0.00023 2.03115 A1 2.06056 0.00002 -0.00002 0.00014 0.00013 2.06068 A2 2.21933 0.00000 0.00003 -0.00008 -0.00005 2.21928 A3 2.00330 -0.00001 -0.00002 -0.00006 -0.00008 2.00322 A4 2.11135 -0.00003 0.00000 -0.00017 -0.00017 2.11118 A5 2.14263 -0.00001 0.00005 -0.00017 -0.00011 2.14252 A6 2.02921 0.00004 -0.00006 0.00034 0.00028 2.02949 A7 2.21933 0.00000 0.00003 -0.00008 -0.00005 2.21928 A8 2.00330 -0.00001 -0.00002 -0.00006 -0.00008 2.00322 A9 2.06056 0.00002 -0.00002 0.00014 0.00013 2.06068 A10 2.14263 -0.00001 0.00005 -0.00017 -0.00011 2.14252 A11 2.11135 -0.00003 0.00000 -0.00017 -0.00017 2.11118 A12 2.02921 0.00004 -0.00006 0.00034 0.00028 2.02949 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000090 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-5.870266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3224 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0777 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4797 -DE/DX = 0.0 ! ! R4 R(2,4) 1.075 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0755 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3224 -DE/DX = -0.0001 ! ! R7 R(6,10) 1.0777 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0755 -DE/DX = 0.0 ! ! R9 R(7,9) 1.075 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.0611 -DE/DX = 0.0 ! ! A2 A(2,1,6) 127.1581 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.7808 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.9712 -DE/DX = 0.0 ! ! A5 A(1,2,5) 122.7636 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.2652 -DE/DX = 0.0 ! ! A7 A(1,6,7) 127.1581 -DE/DX = 0.0 ! ! A8 A(1,6,10) 114.7808 -DE/DX = 0.0 ! ! A9 A(7,6,10) 118.0611 -DE/DX = 0.0 ! ! A10 A(6,7,8) 122.7636 -DE/DX = 0.0 ! ! A11 A(6,7,9) 120.9712 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.2652 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) 180.0 -DE/DX = 0.0 ! ! D12 D(10,6,7,9) 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 0.739837 0.550414 2 6 0 0.000000 1.538566 -0.503473 3 1 0 0.000000 1.191548 1.528869 4 1 0 0.000000 2.607265 -0.387623 5 1 0 0.000000 1.169342 -1.513611 6 6 0 0.000000 -0.739837 0.550414 7 6 0 0.000000 -1.538566 -0.503473 8 1 0 0.000000 -1.169342 -1.513611 9 1 0 0.000000 -2.607265 -0.387623 10 1 0 0.000000 -1.191548 1.528869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322364 0.000000 3 H 1.077691 2.061756 0.000000 4 H 2.089785 1.074960 2.382687 0.000000 5 H 2.108240 1.075503 3.042562 1.826328 0.000000 6 C 1.479673 2.510338 2.165091 3.476062 2.811612 7 C 2.510338 3.077132 3.403518 4.147450 2.890181 8 H 2.811612 2.890181 3.851037 3.940889 2.338683 9 H 3.476062 4.147450 4.254871 5.214530 3.940889 10 H 2.165091 3.403518 2.383096 4.254871 3.851037 6 7 8 9 10 6 C 0.000000 7 C 1.322364 0.000000 8 H 2.108240 1.075503 0.000000 9 H 2.089785 1.074960 1.826328 0.000000 10 H 1.077691 2.061756 3.042562 2.382687 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 0.739837 0.556462 2 6 0 0.000000 1.538566 -0.497425 3 1 0 0.000000 1.191548 1.534917 4 1 0 0.000000 2.607265 -0.381575 5 1 0 0.000000 1.169342 -1.507564 6 6 0 0.000000 -0.739837 0.556462 7 6 0 0.000000 -1.538566 -0.497425 8 1 0 0.000000 -1.169342 -1.507564 9 1 0 0.000000 -2.607265 -0.381575 10 1 0 0.000000 -1.191548 1.534917 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9881306 5.6613035 4.5021349 ********************************************************************** 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) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (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 -- -11.23310 -11.23238 -11.22223 -11.22223 -1.08522 Alpha occ. eigenvalues -- -0.99499 -0.84002 -0.72570 -0.66729 -0.61018 Alpha occ. eigenvalues -- -0.58305 -0.51460 -0.49140 -0.43634 -0.32141 Alpha virt. eigenvalues -- 0.12345 0.24672 0.26225 0.27803 0.30471 Alpha virt. eigenvalues -- 0.34938 0.36044 0.36326 0.47615 0.50859 Alpha virt. eigenvalues -- 0.61780 0.64849 0.73272 0.75163 0.81014 Alpha virt. eigenvalues -- 0.82184 0.82692 0.89273 0.93210 0.93685 Alpha virt. eigenvalues -- 0.94569 1.10166 1.13445 1.17030 1.17468 Alpha virt. eigenvalues -- 1.21658 1.21846 1.26666 1.29071 1.31753 Alpha virt. eigenvalues -- 1.42619 1.50278 1.61096 1.72970 1.74967 Alpha virt. eigenvalues -- 1.80688 1.93883 2.05304 2.07480 2.20666 Alpha virt. eigenvalues -- 2.29672 2.33807 2.44779 2.48168 2.56846 Alpha virt. eigenvalues -- 2.60512 2.62403 2.88927 2.90166 2.93557 Alpha virt. eigenvalues -- 3.00073 3.24959 3.47612 4.50065 4.58338 Alpha virt. eigenvalues -- 4.62566 4.91400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869147 0.655081 0.394637 -0.035000 -0.041138 0.398283 2 C 0.655081 5.044592 -0.040889 0.395431 0.394841 -0.049279 3 H 0.394637 -0.040889 0.499961 -0.003942 0.003398 -0.039183 4 H -0.035000 0.395431 -0.003942 0.487804 -0.027862 0.002479 5 H -0.041138 0.394841 0.003398 -0.027862 0.494462 -0.003372 6 C 0.398283 -0.049279 -0.039183 0.002479 -0.003372 4.869147 7 C -0.049279 -0.013089 0.003169 0.000030 0.001532 0.655081 8 H -0.003372 0.001532 0.000033 -0.000054 0.001248 -0.041138 9 H 0.002479 0.000030 -0.000103 0.000002 -0.000054 -0.035000 10 H -0.039183 0.003169 -0.002031 -0.000103 0.000033 0.394637 7 8 9 10 1 C -0.049279 -0.003372 0.002479 -0.039183 2 C -0.013089 0.001532 0.000030 0.003169 3 H 0.003169 0.000033 -0.000103 -0.002031 4 H 0.000030 -0.000054 0.000002 -0.000103 5 H 0.001532 0.001248 -0.000054 0.000033 6 C 0.655081 -0.041138 -0.035000 0.394637 7 C 5.044592 0.394841 0.395431 -0.040889 8 H 0.394841 0.494462 -0.027862 0.003398 9 H 0.395431 -0.027862 0.487804 -0.003942 10 H -0.040889 0.003398 -0.003942 0.499961 Mulliken charges: 1 1 C -0.151656 2 C -0.391420 3 H 0.184950 4 H 0.181215 5 H 0.176911 6 C -0.151656 7 C -0.391420 8 H 0.176911 9 H 0.181215 10 H 0.184950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033295 2 C -0.033295 6 C 0.033295 7 C -0.033295 Electronic spatial extent (au): = 306.2727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0634 Tot= 0.0634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6081 YY= -22.9014 ZZ= -22.3974 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9724 YY= 1.7342 ZZ= 2.2382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2975 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1651 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2113 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.6442 YYYY= -261.5543 ZZZZ= -91.5373 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.0251 XXZZ= -22.9483 YYZZ= -62.8440 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.052162326020D+02 E-N=-5.706966516699D+02 KE= 1.547975259513D+02 Symmetry A1 KE= 7.647085872972D+01 Symmetry A2 KE= 2.119683023257D+00 Symmetry B1 KE= 1.849508829219D+00 Symmetry B2 KE= 7.435747536908D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RHF|6-31G(d)|C4H6|KWL11|20-Mar-2 014|0||# opt hf/6-31g(d) geom=connectivity||Title Card Required||0,1|C ,0.,0.7398367084,0.5504143758|C,0.,1.5385660974,-0.5034727014|H,0.,1.1 915479656,1.5288694508|H,0.,2.6072652196,-0.387622867|H,0.,1.169341540 4,-1.5136112482|C,0.,-0.7398367084,0.5504143758|C,0.,-1.5385660974,-0. 5034727014|H,0.,-1.1693415404,-1.5136112482|H,0.,-2.6072652196,-0.3876 22867|H,0.,-1.1915479656,1.5288694508||Version=EM64W-G09RevD.01|State= 1-A1|HF=-154.9134619|RMSD=5.412e-009|RMSF=4.751e-005|Dipole=0.,0.,0.02 49409|Quadrupole=-2.9534042,1.2893721,1.664032,0.,0.,0.|PG=C02V [SGV(C 4H6)]||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 03:38:08 2014.