Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7660. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 27-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cis_butadiene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.76625 0.59793 -0.21873 H -5.23308 -0.32978 -0.21873 H -6.83625 0.59793 -0.21873 C -5.09097 1.7729 -0.21873 H -5.62414 2.70061 -0.21873 C -3.55097 1.7729 -0.21873 H -3.4159 2.83434 -0.21873 C -2.47064 0.9547 -0.21873 H -2.59941 -0.10752 -0.21873 H -1.48552 1.37235 -0.21873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 97.2523 estimate D2E/DX2 ! ! A8 A(4,6,8) 142.8611 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 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-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 -5.766247 0.597927 -0.218728 2 1 0 -5.233084 -0.329778 -0.218728 3 1 0 -6.836247 0.597927 -0.218728 4 6 0 -5.090973 1.772905 -0.218728 5 1 0 -5.624137 2.700610 -0.218728 6 6 0 -3.550973 1.772905 -0.218728 7 1 0 -3.415897 2.834345 -0.218728 8 6 0 -2.470642 0.954704 -0.218728 9 1 0 -2.599409 -0.107519 -0.218728 10 1 0 -1.485517 1.372350 -0.218728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.244335 3.648813 4.086607 1.983062 2.212286 8 C 3.314861 3.046470 4.380160 2.745102 3.604541 9 H 3.244460 2.643036 4.295166 3.121520 4.127295 10 H 4.350217 4.116005 5.406482 3.627638 4.346545 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434207 -1.627318 0.000000 2 1 0 0.625312 -1.776719 0.000000 3 1 0 -1.091681 -2.471491 0.000000 4 6 0 -0.946271 -0.372584 0.000000 5 1 0 -2.005789 -0.223183 0.000000 6 6 0 0.000000 0.842394 0.000000 7 1 0 -0.754420 1.601175 0.000000 8 6 0 1.309338 1.191965 0.000000 9 1 0 2.068254 0.437679 0.000000 10 1 0 1.585160 2.225803 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 23.1728045 5.0037547 4.1151593 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7914227202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 18 Cut=1.00D-07 Err=1.80D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.681319024174E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.01593 -0.94774 -0.80682 -0.67864 -0.61381 Alpha occ. eigenvalues -- -0.54667 -0.53349 -0.46923 -0.42730 -0.42468 Alpha occ. eigenvalues -- -0.35373 Alpha virt. eigenvalues -- 0.00965 0.06626 0.13788 0.19556 0.20480 Alpha virt. eigenvalues -- 0.21714 0.21782 0.23083 0.23453 0.23734 Alpha virt. eigenvalues -- 0.24390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.317984 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845068 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852806 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114063 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859060 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127751 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.876638 0.000000 0.000000 0.000000 8 C 0.000000 4.311070 0.000000 0.000000 9 H 0.000000 0.000000 0.849330 0.000000 10 H 0.000000 0.000000 0.000000 0.846230 Mulliken charges: 1 1 C -0.317984 2 H 0.154932 3 H 0.147194 4 C -0.114063 5 H 0.140940 6 C -0.127751 7 H 0.123362 8 C -0.311070 9 H 0.150670 10 H 0.153770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015858 4 C 0.026877 6 C -0.004390 8 C -0.006629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2893 Y= 0.0205 Z= 0.0000 Tot= 0.2900 N-N= 6.979142272020D+01 E-N=-1.127464532608D+02 KE=-1.306403685664D+01 Symmetry A' KE=-1.160570033318D+01 Symmetry A" KE=-1.458336523461D+00 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 0.016669342 0.031517099 0.000000000 2 1 -0.003525590 -0.007290762 0.000000000 3 1 -0.004625277 -0.007027040 0.000000000 4 6 0.030255538 -0.062861603 0.000000000 5 1 0.005488976 0.009071453 0.000000000 6 6 -0.022206220 0.012101325 0.000000000 7 1 0.020191330 0.018634543 0.000000000 8 6 -0.053057528 0.014380580 0.000000000 9 1 0.006000083 -0.005398924 0.000000000 10 1 0.004809345 -0.003126672 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.062861603 RMS 0.019062531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045000197 RMS 0.015974779 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 --- 0.00237 0.01463 0.01623 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.87579453D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.12457065 RMS(Int)= 0.00409337 Iteration 2 RMS(Cart)= 0.00617674 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00456 0.00000 0.01037 0.01037 2.03238 R2 2.02201 0.00463 0.00000 0.01051 0.01051 2.03252 R3 2.56096 -0.01916 0.00000 -0.03073 -0.03073 2.53023 R4 2.02201 0.00513 0.00000 0.01166 0.01166 2.03366 R5 2.91018 -0.04426 0.00000 -0.12847 -0.12847 2.78171 R6 2.02201 0.02103 0.00000 0.04779 0.04779 2.06980 R7 2.56096 -0.03721 0.00000 -0.05970 -0.05970 2.50126 R8 2.02201 0.00464 0.00000 0.01054 0.01054 2.03254 R9 2.02201 0.00321 0.00000 0.00729 0.00729 2.02929 A1 2.09241 -0.00925 0.00000 -0.04463 -0.04463 2.04778 A2 2.09836 0.00428 0.00000 0.02067 0.02067 2.11902 A3 2.09241 0.00496 0.00000 0.02396 0.02396 2.11638 A4 2.09836 0.00547 0.00000 0.03096 0.03096 2.12932 A5 2.09241 0.00782 0.00000 0.02865 0.02865 2.12107 A6 2.09241 -0.01329 0.00000 -0.05961 -0.05961 2.03280 A7 1.69737 0.04037 0.00000 0.16870 0.16870 1.86607 A8 2.49340 -0.04500 0.00000 -0.16484 -0.16484 2.32856 A9 2.09241 0.00463 0.00000 -0.00386 -0.00386 2.08856 A10 2.09836 0.00570 0.00000 0.02752 0.02752 2.12587 A11 2.09241 0.00196 0.00000 0.00945 0.00945 2.10187 A12 2.09241 -0.00766 0.00000 -0.03697 -0.03697 2.05545 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 0.045000 0.000450 NO RMS Force 0.015975 0.000300 NO Maximum Displacement 0.399335 0.001800 NO RMS Displacement 0.127147 0.001200 NO Predicted change in Energy=-1.555975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.669521 0.580829 -0.218728 2 1 0 -5.117204 -0.342004 -0.218728 3 1 0 -6.742994 0.513834 -0.218728 4 6 0 -5.047369 1.766444 -0.218728 5 1 0 -5.590501 2.695501 -0.218728 6 6 0 -3.578658 1.865023 -0.218728 7 1 0 -3.330819 2.931904 -0.218728 8 6 0 -2.606601 0.966663 -0.218728 9 1 0 -2.810728 -0.089365 -0.218728 10 1 0 -1.578731 1.277548 -0.218728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075488 0.000000 3 H 1.075561 1.837294 0.000000 4 C 1.338939 2.109604 2.108121 0.000000 5 H 2.116147 3.074157 2.467369 1.076168 0.000000 6 C 2.453744 2.690370 3.440746 1.472015 2.176512 7 H 3.316185 3.729564 4.182105 2.074811 2.272015 8 C 3.087126 2.831208 4.161105 2.568462 3.448556 9 H 2.936300 2.320271 3.978261 2.906302 3.934795 10 H 4.149697 3.891496 5.220429 3.502924 4.254984 6 7 8 9 10 6 C 0.000000 7 H 1.095290 0.000000 8 C 1.323611 2.094436 0.000000 9 H 2.099845 3.065707 1.075576 0.000000 10 H 2.084428 2.409711 1.073856 1.840182 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484268 -1.530140 0.000000 2 1 0 0.567562 -1.754480 0.000000 3 1 0 -1.166514 -2.361628 0.000000 4 6 0 -0.928377 -0.267000 0.000000 5 1 0 -1.978506 -0.031696 0.000000 6 6 0 0.000000 0.875342 0.000000 7 1 0 -0.612185 1.783577 0.000000 8 6 0 1.319857 0.974951 0.000000 9 1 0 1.953876 0.106110 0.000000 10 1 0 1.792496 1.939202 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7885755 5.6626721 4.4945702 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7108375963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cis_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999221 0.000000 0.000000 0.039452 Ang= 4.52 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 10 Cut=1.00D-07 Err=3.18D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.510396080881E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0039 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 0.000224021 0.009512018 0.000000000 2 1 -0.002846079 -0.004801524 0.000000000 3 1 -0.002112461 -0.004770770 0.000000000 4 6 0.008107244 -0.024633561 0.000000000 5 1 -0.002194592 0.006280172 0.000000000 6 6 -0.013998345 0.030759073 0.000000000 7 1 0.008112706 0.004378469 0.000000000 8 6 -0.005083651 -0.008447527 0.000000000 9 1 0.004550132 -0.004070633 0.000000000 10 1 0.005241026 -0.004205716 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.030759073 RMS 0.008703253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020319462 RMS 0.006304579 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= -1.71D-02 DEPred=-1.56D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01525 0.01576 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12453 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16317 0.18583 0.22166 Eigenvalues --- 0.31191 0.36600 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37541 0.53875 0.66208 RFO step: Lambda=-4.96123887D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.31086. Iteration 1 RMS(Cart)= 0.06821138 RMS(Int)= 0.00223060 Iteration 2 RMS(Cart)= 0.00384306 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.73D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03238 0.00266 0.00322 0.00705 0.01027 2.04265 R2 2.03252 0.00241 0.00327 0.00615 0.00941 2.04193 R3 2.53023 0.00225 -0.00955 0.01120 0.00165 2.53188 R4 2.03366 0.00653 0.00362 0.02017 0.02379 2.05745 R5 2.78171 0.00006 -0.03994 0.02897 -0.01096 2.77074 R6 2.06980 0.00610 0.01486 0.01123 0.02608 2.09588 R7 2.50126 0.01481 -0.01856 0.04676 0.02820 2.52947 R8 2.03254 0.00313 0.00328 0.00866 0.01193 2.04448 R9 2.02929 0.00380 0.00227 0.01163 0.01389 2.04319 A1 2.04778 -0.00646 -0.01387 -0.03860 -0.05248 1.99531 A2 2.11902 0.00351 0.00642 0.02199 0.02842 2.14744 A3 2.11638 0.00295 0.00745 0.01661 0.02406 2.14043 A4 2.12932 -0.00284 0.00962 -0.02287 -0.01324 2.11607 A5 2.12107 0.00827 0.00891 0.04090 0.04980 2.17087 A6 2.03280 -0.00543 -0.01853 -0.01803 -0.03656 1.99624 A7 1.86607 0.01731 0.05244 0.07112 0.12356 1.98963 A8 2.32856 -0.02032 -0.05124 -0.07742 -0.12866 2.19990 A9 2.08856 0.00301 -0.00120 0.00630 0.00510 2.09365 A10 2.12587 0.00335 0.00855 0.01880 0.02735 2.15322 A11 2.10187 0.00395 0.00294 0.02857 0.03151 2.13338 A12 2.05545 -0.00730 -0.01149 -0.04737 -0.05886 1.99658 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 0.020319 0.000450 NO RMS Force 0.006305 0.000300 NO Maximum Displacement 0.170140 0.001800 NO RMS Displacement 0.069596 0.001200 NO Predicted change in Energy=-4.140097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.637243 0.565680 -0.218728 2 1 0 -5.095782 -0.369850 -0.218728 3 1 0 -6.712371 0.457640 -0.218728 4 6 0 -5.031077 1.760527 -0.218728 5 1 0 -5.605747 2.685268 -0.218728 6 6 0 -3.577348 1.951456 -0.218728 7 1 0 -3.262063 3.014791 -0.218728 8 6 0 -2.655503 0.980951 -0.218728 9 1 0 -2.900762 -0.072773 -0.218728 10 1 0 -1.595229 1.192686 -0.218728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080924 0.000000 3 H 1.080543 1.816068 0.000000 4 C 1.339813 2.131360 2.127032 0.000000 5 H 2.119823 3.097389 2.487357 1.088757 0.000000 6 C 2.482649 2.773825 3.472731 1.466214 2.157054 7 H 3.411690 3.849457 4.294607 2.168545 2.366736 8 C 3.010519 2.789198 4.090481 2.500218 3.407145 9 H 2.809973 2.215032 3.848337 2.810557 3.863125 10 H 4.090357 3.833456 5.169665 3.482455 4.279259 6 7 8 9 10 6 C 0.000000 7 H 1.109093 0.000000 8 C 1.338535 2.122362 0.000000 9 H 2.134308 3.108631 1.081890 0.000000 10 H 2.122387 2.469494 1.081209 1.818187 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527692 -1.498397 0.000000 2 1 0 0.510623 -1.798898 0.000000 3 1 0 -1.228930 -2.320491 0.000000 4 6 0 -0.917140 -0.216435 0.000000 5 1 0 -1.971956 0.053295 0.000000 6 6 0 0.000000 0.927522 0.000000 7 1 0 -0.508381 1.913238 0.000000 8 6 0 1.337076 0.865046 0.000000 9 1 0 1.889349 -0.065267 0.000000 10 1 0 1.955825 1.751704 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5957641 5.8737214 4.5703110 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6758563511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cis_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.000000 0.000000 0.024745 Ang= 2.84 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=2.54D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.471535844175E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0036 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 0.001618232 0.006092412 0.000000000 2 1 -0.001300080 -0.000409349 0.000000000 3 1 0.000569453 -0.000945748 0.000000000 4 6 0.000206691 -0.007582256 0.000000000 5 1 -0.001977449 0.001341261 0.000000000 6 6 0.005858747 0.004994878 0.000000000 7 1 -0.001727101 -0.006595821 0.000000000 8 6 -0.004157853 0.003918877 0.000000000 9 1 0.001281438 0.000717323 0.000000000 10 1 -0.000372077 -0.001531578 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007582256 RMS 0.002881567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006814668 RMS 0.001860737 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.89D-03 DEPred=-4.14D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 8.4853D-01 6.5645D-01 Trust test= 9.39D-01 RLast= 2.19D-01 DXMaxT set to 6.56D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01524 0.01536 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16563 0.18795 0.22364 Eigenvalues --- 0.31620 0.36924 0.37230 0.37230 0.37230 Eigenvalues --- 0.37260 0.39949 0.53884 0.66241 RFO step: Lambda=-3.47192894D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.04604. Iteration 1 RMS(Cart)= 0.00759317 RMS(Int)= 0.00004975 Iteration 2 RMS(Cart)= 0.00005967 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.52D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04265 -0.00030 0.00047 -0.00067 -0.00020 2.04245 R2 2.04193 -0.00047 0.00043 -0.00117 -0.00073 2.04120 R3 2.53188 -0.00463 0.00008 -0.00929 -0.00922 2.52266 R4 2.05745 0.00218 0.00110 0.00641 0.00751 2.06496 R5 2.77074 0.00107 -0.00050 0.00274 0.00224 2.77298 R6 2.09588 -0.00681 0.00120 -0.01856 -0.01736 2.07852 R7 2.52947 -0.00449 0.00130 -0.00914 -0.00784 2.52162 R8 2.04448 -0.00099 0.00055 -0.00261 -0.00206 2.04242 R9 2.04319 -0.00066 0.00064 -0.00171 -0.00107 2.04212 A1 1.99531 -0.00158 -0.00242 -0.01097 -0.01339 1.98192 A2 2.14744 0.00113 0.00131 0.00771 0.00902 2.15646 A3 2.14043 0.00045 0.00111 0.00326 0.00437 2.14480 A4 2.11607 -0.00203 -0.00061 -0.01137 -0.01198 2.10409 A5 2.17087 0.00207 0.00229 0.01039 0.01268 2.18355 A6 1.99624 -0.00003 -0.00168 0.00099 -0.00070 1.99554 A7 1.98963 0.00072 0.00569 0.00581 0.01150 2.00114 A8 2.19990 -0.00099 -0.00592 -0.00680 -0.01273 2.18717 A9 2.09365 0.00026 0.00023 0.00099 0.00122 2.09488 A10 2.15322 0.00051 0.00126 0.00365 0.00491 2.15813 A11 2.13338 0.00121 0.00145 0.00815 0.00960 2.14298 A12 1.99658 -0.00171 -0.00271 -0.01180 -0.01451 1.98208 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 0.006815 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.018397 0.001800 NO RMS Displacement 0.007597 0.001200 NO Predicted change in Energy=-1.813217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.634859 0.567203 -0.218728 2 1 0 -5.105517 -0.375119 -0.218728 3 1 0 -6.709543 0.458628 -0.218728 4 6 0 -5.026340 1.755376 -0.218728 5 1 0 -5.610649 2.678762 -0.218728 6 6 0 -3.573183 1.959319 -0.218728 7 1 0 -3.257708 3.013013 -0.218728 8 6 0 -2.657958 0.988263 -0.218728 9 1 0 -2.901886 -0.064653 -0.218728 10 1 0 -1.595484 1.185585 -0.218728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080820 0.000000 3 H 1.080154 1.807770 0.000000 4 C 1.334935 2.131965 2.124789 0.000000 5 H 2.111698 3.095374 2.477208 1.092730 0.000000 6 C 2.487669 2.792426 3.476899 1.467398 2.160756 7 H 3.410694 3.859253 4.294187 2.170186 2.376563 8 C 3.006531 2.801670 4.086056 2.489517 3.402377 9 H 2.805064 2.225394 3.843445 2.797465 3.855349 10 H 4.086435 3.841371 5.165469 3.477849 4.283821 6 7 8 9 10 6 C 0.000000 7 H 1.099907 0.000000 8 C 1.334386 2.111709 0.000000 9 H 2.132393 3.098167 1.080802 0.000000 10 H 2.123666 2.470321 1.080642 1.808254 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530230 -1.496829 0.000000 2 1 0 0.503306 -1.813019 0.000000 3 1 0 -1.232683 -2.317374 0.000000 4 6 0 -0.910392 -0.217170 0.000000 5 1 0 -1.970616 0.047370 0.000000 6 6 0 0.000000 0.933675 0.000000 7 1 0 -0.499299 1.913724 0.000000 8 6 0 1.332520 0.863127 0.000000 9 1 0 1.883037 -0.066960 0.000000 10 1 0 1.964866 1.739441 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7007242 5.8804608 4.5795474 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7247614650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cis_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000641 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=3.98D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469446933521E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0036 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 -0.000241180 -0.000141641 0.000000000 2 1 -0.000480189 -0.000275286 0.000000000 3 1 -0.000032841 -0.000450887 0.000000000 4 6 0.000672016 0.000352413 0.000000000 5 1 -0.000602898 0.000689704 0.000000000 6 6 0.000838512 0.003323760 0.000000000 7 1 -0.001388612 -0.002234291 0.000000000 8 6 0.000718356 -0.000583959 0.000000000 9 1 0.000504858 -0.000089198 0.000000000 10 1 0.000011978 -0.000590615 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003323760 RMS 0.000859139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002538697 RMS 0.000682856 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.09D-04 DEPred=-1.81D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 1.1040D+00 1.2448D-01 Trust test= 1.15D+00 RLast= 4.15D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10498 0.15995 0.16000 Eigenvalues --- 0.16000 0.16236 0.16448 0.19250 0.21992 Eigenvalues --- 0.31460 0.33217 0.36962 0.37230 0.37230 Eigenvalues --- 0.37260 0.37293 0.54402 0.77140 RFO step: Lambda=-4.49507849D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.17642. Iteration 1 RMS(Cart)= 0.00465051 RMS(Int)= 0.00001144 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.07D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04245 0.00000 -0.00003 0.00011 0.00007 2.04253 R2 2.04120 0.00008 -0.00013 0.00038 0.00025 2.04145 R3 2.52266 0.00112 -0.00163 0.00253 0.00091 2.52357 R4 2.06496 0.00091 0.00132 0.00228 0.00360 2.06856 R5 2.77298 0.00065 0.00039 0.00053 0.00093 2.77391 R6 2.07852 -0.00254 -0.00306 -0.00615 -0.00921 2.06932 R7 2.52162 0.00177 -0.00138 0.00318 0.00179 2.52342 R8 2.04242 -0.00003 -0.00036 0.00012 -0.00024 2.04218 R9 2.04212 -0.00010 -0.00019 -0.00022 -0.00041 2.04171 A1 1.98192 -0.00068 -0.00236 -0.00429 -0.00665 1.97527 A2 2.15646 0.00045 0.00159 0.00273 0.00433 2.16079 A3 2.14480 0.00023 0.00077 0.00156 0.00233 2.14713 A4 2.10409 -0.00040 -0.00211 -0.00091 -0.00303 2.10106 A5 2.18355 0.00051 0.00224 0.00188 0.00412 2.18766 A6 1.99554 -0.00011 -0.00012 -0.00096 -0.00109 1.99446 A7 2.00114 -0.00093 0.00203 -0.00530 -0.00327 1.99786 A8 2.18717 0.00044 -0.00225 0.00152 -0.00072 2.18645 A9 2.09488 0.00050 0.00022 0.00378 0.00400 2.09888 A10 2.15813 0.00030 0.00087 0.00206 0.00293 2.16106 A11 2.14298 0.00044 0.00169 0.00243 0.00413 2.14710 A12 1.98208 -0.00075 -0.00256 -0.00450 -0.00706 1.97502 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 0.002539 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.015599 0.001800 NO RMS Displacement 0.004649 0.001200 NO Predicted change in Energy=-2.742001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.636641 0.567752 -0.218728 2 1 0 -5.113772 -0.378219 -0.218728 3 1 0 -6.711481 0.459404 -0.218728 4 6 0 -5.024875 1.754797 -0.218728 5 1 0 -5.610648 2.679513 -0.218728 6 6 0 -3.571554 1.961086 -0.218728 7 1 0 -3.262558 3.011620 -0.218728 8 6 0 -2.654859 0.990112 -0.218728 9 1 0 -2.894783 -0.063593 -0.218728 10 1 0 -1.591957 1.183905 -0.218728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080858 0.000000 3 H 1.080286 1.803964 0.000000 4 C 1.335415 2.134868 2.126660 0.000000 5 H 2.111921 3.097840 2.478048 1.094637 0.000000 6 C 2.491177 2.801925 3.480544 1.467889 2.161953 7 H 3.407164 3.862383 4.290557 2.164571 2.371460 8 C 3.011547 2.813998 4.091190 2.490326 3.404522 9 H 2.813607 2.241182 3.852363 2.800685 3.860124 10 H 4.091347 3.852715 5.170534 3.480064 4.287974 6 7 8 9 10 6 C 0.000000 7 H 1.095035 0.000000 8 C 1.335335 2.110875 0.000000 9 H 2.134794 3.097127 1.080675 0.000000 10 H 2.126691 2.476176 1.080424 1.803776 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333654 -0.866152 0.000000 2 1 0 1.888088 0.061672 0.000000 3 1 0 1.968086 -1.740517 0.000000 4 6 0 0.000000 -0.934713 0.000000 5 1 0 -0.504417 -1.906204 0.000000 6 6 0 -0.909502 0.217460 0.000000 7 1 0 -1.972847 -0.044072 0.000000 8 6 0 -0.531611 1.498209 0.000000 9 1 0 0.499722 1.821029 0.000000 10 1 0 -1.233878 2.319268 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7097453 5.8641225 4.5700718 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7012322784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cis_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785048 0.000000 0.000000 -0.619435 Ang= -76.55 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=2.13D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469152211191E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0036 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 0.000190448 0.000101452 0.000000000 2 1 -0.000057388 0.000057294 0.000000000 3 1 -0.000021208 -0.000038497 0.000000000 4 6 -0.000262620 0.000101949 0.000000000 5 1 -0.000071457 -0.000008857 0.000000000 6 6 0.000484386 0.000024502 0.000000000 7 1 -0.000312418 -0.000124668 0.000000000 8 6 0.000055273 -0.000049297 0.000000000 9 1 0.000012619 -0.000020811 0.000000000 10 1 -0.000017636 -0.000043066 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484386 RMS 0.000128613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315176 RMS 0.000100048 Search for a local minimum. Step number 5 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 5 DE= -2.95D-05 DEPred=-2.74D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 1.1040D+00 5.2072D-02 Trust test= 1.07D+00 RLast= 1.74D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01523 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10502 0.14934 0.16000 Eigenvalues --- 0.16007 0.16009 0.16416 0.18897 0.22447 Eigenvalues --- 0.31688 0.32551 0.36942 0.37230 0.37256 Eigenvalues --- 0.37264 0.37348 0.54614 0.76388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.40072910D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08436 -0.08436 Iteration 1 RMS(Cart)= 0.00071506 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.47D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04253 -0.00008 0.00001 -0.00025 -0.00024 2.04228 R2 2.04145 0.00002 0.00002 0.00004 0.00006 2.04150 R3 2.52357 -0.00016 0.00008 -0.00044 -0.00036 2.52321 R4 2.06856 0.00003 0.00030 -0.00017 0.00013 2.06870 R5 2.77391 0.00019 0.00008 0.00054 0.00062 2.77453 R6 2.06932 -0.00021 -0.00078 -0.00010 -0.00087 2.06844 R7 2.52342 0.00012 0.00015 -0.00005 0.00011 2.52352 R8 2.04218 0.00002 -0.00002 0.00003 0.00001 2.04220 R9 2.04171 -0.00003 -0.00003 -0.00008 -0.00012 2.04159 A1 1.97527 -0.00004 -0.00056 0.00018 -0.00038 1.97489 A2 2.16079 0.00001 0.00036 -0.00025 0.00012 2.16090 A3 2.14713 0.00003 0.00020 0.00007 0.00026 2.14739 A4 2.10106 0.00000 -0.00026 0.00013 -0.00013 2.10094 A5 2.18766 -0.00014 0.00035 -0.00099 -0.00064 2.18702 A6 1.99446 0.00014 -0.00009 0.00086 0.00077 1.99522 A7 1.99786 -0.00032 -0.00028 -0.00187 -0.00215 1.99572 A8 2.18645 0.00008 -0.00006 0.00054 0.00048 2.18693 A9 2.09888 0.00023 0.00034 0.00133 0.00166 2.10054 A10 2.16106 0.00000 0.00025 -0.00023 0.00002 2.16108 A11 2.14710 0.00004 0.00035 -0.00002 0.00033 2.14743 A12 1.97502 -0.00004 -0.00060 0.00025 -0.00035 1.97467 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 0.000315 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.002978 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-8.714217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.636443 0.568190 -0.218728 2 1 0 -5.113577 -0.377638 -0.218728 3 1 0 -6.711265 0.459366 -0.218728 4 6 0 -5.024975 1.755174 -0.218728 5 1 0 -5.611066 2.679772 -0.218728 6 6 0 -3.571234 1.960833 -0.218728 7 1 0 -3.264133 3.011442 -0.218728 8 6 0 -2.654484 0.989835 -0.218728 9 1 0 -2.894368 -0.063888 -0.218728 10 1 0 -1.591583 1.183289 -0.218728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080731 0.000000 3 H 1.080317 1.803658 0.000000 4 C 1.335225 2.134651 2.126662 0.000000 5 H 2.111735 3.097620 2.478031 1.094707 0.000000 6 C 2.490892 2.801297 3.480546 1.468216 2.162819 7 H 3.405486 3.860868 4.289033 2.163047 2.370252 8 C 3.011622 2.813738 4.091317 2.490978 3.405476 9 H 2.813982 2.241277 3.852596 2.801512 3.861102 10 H 4.091362 3.852393 5.170611 3.480695 4.289021 6 7 8 9 10 6 C 0.000000 7 H 1.094573 0.000000 8 C 1.335391 2.111532 0.000000 9 H 2.134863 3.097479 1.080683 0.000000 10 H 2.126874 2.477815 1.080362 1.803525 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531947 -1.498378 0.000000 2 1 0 0.499388 -1.821374 0.000000 3 1 0 -1.234168 -2.319335 0.000000 4 6 0 -0.909404 -0.217617 0.000000 5 1 0 -1.971807 0.046363 0.000000 6 6 0 0.000000 0.935051 0.000000 7 1 0 -0.503416 1.906988 0.000000 8 6 0 1.333597 0.865858 0.000000 9 1 0 1.887777 -0.061914 0.000000 10 1 0 1.968752 1.739792 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7084883 5.8637014 4.5697548 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7009975341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cis_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785111 0.000000 0.000000 0.619355 Ang= 76.54 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.75D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142631075E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0036 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 0.000002601 -0.000082965 0.000000000 2 1 -0.000011488 -0.000008536 0.000000000 3 1 -0.000022843 -0.000019954 0.000000000 4 6 -0.000037704 0.000146766 0.000000000 5 1 0.000026518 -0.000023481 0.000000000 6 6 0.000181474 -0.000095902 0.000000000 7 1 -0.000044401 0.000035897 0.000000000 8 6 -0.000079937 0.000060311 0.000000000 9 1 -0.000010908 -0.000012286 0.000000000 10 1 -0.000003313 0.000000151 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181474 RMS 0.000054139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113611 RMS 0.000033759 Search for a local minimum. Step number 6 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 5 6 DE= -9.58D-07 DEPred=-8.71D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.23D-03 DXMaxT set to 6.56D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01525 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10388 0.12075 0.16002 Eigenvalues --- 0.16006 0.16077 0.16538 0.19190 0.22319 Eigenvalues --- 0.31310 0.33925 0.36918 0.37229 0.37258 Eigenvalues --- 0.37268 0.37433 0.60552 0.77767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.68029118D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11962 -0.12308 0.00345 Iteration 1 RMS(Cart)= 0.00024768 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.40D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04228 0.00000 -0.00003 0.00002 -0.00001 2.04227 R2 2.04150 0.00002 0.00001 0.00007 0.00007 2.04158 R3 2.52321 0.00011 -0.00005 0.00025 0.00021 2.52342 R4 2.06870 -0.00003 0.00000 -0.00009 -0.00009 2.06861 R5 2.77453 0.00004 0.00007 0.00015 0.00022 2.77475 R6 2.06844 0.00002 -0.00007 0.00005 -0.00002 2.06842 R7 2.52352 -0.00010 0.00001 -0.00021 -0.00020 2.52332 R8 2.04220 0.00001 0.00000 0.00004 0.00004 2.04223 R9 2.04159 0.00000 -0.00001 -0.00001 -0.00002 2.04157 A1 1.97489 -0.00002 -0.00002 -0.00015 -0.00018 1.97472 A2 2.16090 0.00001 0.00000 0.00006 0.00006 2.16096 A3 2.14739 0.00001 0.00002 0.00009 0.00011 2.14750 A4 2.10094 0.00003 0.00000 0.00014 0.00014 2.10108 A5 2.18702 -0.00004 -0.00009 -0.00013 -0.00022 2.18680 A6 1.99522 0.00001 0.00010 -0.00002 0.00008 1.99530 A7 1.99572 -0.00004 -0.00025 -0.00021 -0.00046 1.99526 A8 2.18693 -0.00003 0.00006 -0.00017 -0.00011 2.18682 A9 2.10054 0.00007 0.00019 0.00038 0.00056 2.10110 A10 2.16108 -0.00001 -0.00001 -0.00006 -0.00007 2.16101 A11 2.14743 0.00000 0.00002 0.00003 0.00006 2.14749 A12 1.97467 0.00001 -0.00002 0.00003 0.00002 1.97469 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 0.000114 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-6.843440D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0803 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3352 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0947 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1531 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8106 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0364 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3749 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3072 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3179 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3462 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.3018 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.352 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 123.821 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0387 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1403 -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 -5.636443 0.568190 -0.218728 2 1 0 -5.113577 -0.377638 -0.218728 3 1 0 -6.711265 0.459366 -0.218728 4 6 0 -5.024975 1.755174 -0.218728 5 1 0 -5.611066 2.679772 -0.218728 6 6 0 -3.571234 1.960833 -0.218728 7 1 0 -3.264133 3.011442 -0.218728 8 6 0 -2.654484 0.989835 -0.218728 9 1 0 -2.894368 -0.063888 -0.218728 10 1 0 -1.591583 1.183289 -0.218728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080731 0.000000 3 H 1.080317 1.803658 0.000000 4 C 1.335225 2.134651 2.126662 0.000000 5 H 2.111735 3.097620 2.478031 1.094707 0.000000 6 C 2.490892 2.801297 3.480546 1.468216 2.162819 7 H 3.405486 3.860868 4.289033 2.163047 2.370252 8 C 3.011622 2.813738 4.091317 2.490978 3.405476 9 H 2.813982 2.241277 3.852596 2.801512 3.861102 10 H 4.091362 3.852393 5.170611 3.480695 4.289021 6 7 8 9 10 6 C 0.000000 7 H 1.094573 0.000000 8 C 1.335391 2.111532 0.000000 9 H 2.134863 3.097479 1.080683 0.000000 10 H 2.126874 2.477815 1.080362 1.803525 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531947 -1.498378 0.000000 2 1 0 0.499388 -1.821374 0.000000 3 1 0 -1.234168 -2.319335 0.000000 4 6 0 -0.909404 -0.217617 0.000000 5 1 0 -1.971807 0.046363 0.000000 6 6 0 0.000000 0.935051 0.000000 7 1 0 -0.503416 1.906988 0.000000 8 6 0 1.333597 0.865858 0.000000 9 1 0 1.887777 -0.061914 0.000000 10 1 0 1.968752 1.739792 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7084883 5.8637014 4.5697548 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03447 -0.94041 -0.80966 -0.67670 -0.62063 Alpha occ. eigenvalues -- -0.55079 -0.52091 -0.45601 -0.43941 -0.43742 Alpha occ. eigenvalues -- -0.35167 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16139 0.18988 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23272 0.23405 Alpha virt. eigenvalues -- 0.24473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323722 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848468 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851734 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113711 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113712 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862350 0.000000 0.000000 0.000000 8 C 0.000000 4.323731 0.000000 0.000000 9 H 0.000000 0.000000 0.848491 0.000000 10 H 0.000000 0.000000 0.000000 0.851746 Mulliken charges: 1 1 C -0.323722 2 H 0.151532 3 H 0.148266 4 C -0.113711 5 H 0.137665 6 C -0.113712 7 H 0.137650 8 C -0.323731 9 H 0.151509 10 H 0.148254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023924 4 C 0.023954 6 C 0.023938 8 C -0.023968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0570 Y= 0.0452 Z= 0.0000 Tot= 0.0727 N-N= 7.070099753407D+01 E-N=-1.145168427364D+02 KE=-1.311516698509D+01 Symmetry A' KE=-1.164047027701D+01 Symmetry A" KE=-1.474696708081D+00 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C4H6|DR1615|27-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-5.6364430099,0.5681897411,-0.21872767|H,-5.113576599 9,-0.3776375372,-0.21872767|H,-6.7112650369,0.4593664228,-0.21872767|C ,-5.0249748443,1.7551738191,-0.21872767|H,-5.6110656311,2.6797720479,- 0.21872767|C,-3.5712337236,1.960833249,-0.21872767|H,-3.2641334702,3.0 114420559,-0.21872767|C,-2.6544835034,0.9898349696,-0.21872767|H,-2.89 43683137,-0.0638875829,-0.21872767|H,-1.591582537,1.1832893248,-0.2187 2767||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469143|RMSD=4.237e-009 |RMSF=5.414e-005|Dipole=-0.0039251,0.028339,0.|PG=CS [SG(C4H6)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 15:57:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cis_butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.6364430099,0.5681897411,-0.21872767 H,0,-5.1135765999,-0.3776375372,-0.21872767 H,0,-6.7112650369,0.4593664228,-0.21872767 C,0,-5.0249748443,1.7551738191,-0.21872767 H,0,-5.6110656311,2.6797720479,-0.21872767 C,0,-3.5712337236,1.960833249,-0.21872767 H,0,-3.2641334702,3.0114420559,-0.21872767 C,0,-2.6544835034,0.9898349696,-0.21872767 H,0,-2.8943683137,-0.0638875829,-0.21872767 H,0,-1.591582537,1.1832893248,-0.21872767 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0803 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3352 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4682 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0946 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3354 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1531 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8106 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0364 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3749 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.3072 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3179 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3462 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.3018 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.352 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.821 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.0387 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1403 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.636443 0.568190 -0.218728 2 1 0 -5.113577 -0.377638 -0.218728 3 1 0 -6.711265 0.459366 -0.218728 4 6 0 -5.024975 1.755174 -0.218728 5 1 0 -5.611066 2.679772 -0.218728 6 6 0 -3.571234 1.960833 -0.218728 7 1 0 -3.264133 3.011442 -0.218728 8 6 0 -2.654484 0.989835 -0.218728 9 1 0 -2.894368 -0.063888 -0.218728 10 1 0 -1.591583 1.183289 -0.218728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080731 0.000000 3 H 1.080317 1.803658 0.000000 4 C 1.335225 2.134651 2.126662 0.000000 5 H 2.111735 3.097620 2.478031 1.094707 0.000000 6 C 2.490892 2.801297 3.480546 1.468216 2.162819 7 H 3.405486 3.860868 4.289033 2.163047 2.370252 8 C 3.011622 2.813738 4.091317 2.490978 3.405476 9 H 2.813982 2.241277 3.852596 2.801512 3.861102 10 H 4.091362 3.852393 5.170611 3.480695 4.289021 6 7 8 9 10 6 C 0.000000 7 H 1.094573 0.000000 8 C 1.335391 2.111532 0.000000 9 H 2.134863 3.097479 1.080683 0.000000 10 H 2.126874 2.477815 1.080362 1.803525 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531947 -1.498378 0.000000 2 1 0 0.499388 -1.821374 0.000000 3 1 0 -1.234168 -2.319335 0.000000 4 6 0 -0.909404 -0.217617 0.000000 5 1 0 -1.971807 0.046363 0.000000 6 6 0 0.000000 0.935051 0.000000 7 1 0 -0.503416 1.906988 0.000000 8 6 0 1.333597 0.865858 0.000000 9 1 0 1.887777 -0.061914 0.000000 10 1 0 1.968752 1.739792 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7084883 5.8637014 4.5697548 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7009975341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cis_butadiene.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142631076E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.76D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.60D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.13D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.15D-04 Max=8.46D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.62D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.19D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.25D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.08D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03447 -0.94041 -0.80966 -0.67670 -0.62063 Alpha occ. eigenvalues -- -0.55079 -0.52091 -0.45601 -0.43941 -0.43742 Alpha occ. eigenvalues -- -0.35167 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16139 0.18988 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23272 0.23405 Alpha virt. eigenvalues -- 0.24473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323722 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848468 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851734 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113711 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113712 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862350 0.000000 0.000000 0.000000 8 C 0.000000 4.323731 0.000000 0.000000 9 H 0.000000 0.000000 0.848491 0.000000 10 H 0.000000 0.000000 0.000000 0.851746 Mulliken charges: 1 1 C -0.323722 2 H 0.151532 3 H 0.148266 4 C -0.113711 5 H 0.137665 6 C -0.113712 7 H 0.137650 8 C -0.323731 9 H 0.151509 10 H 0.148254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023924 4 C 0.023954 6 C 0.023938 8 C -0.023968 APT charges: 1 1 C -0.417525 2 H 0.158494 3 H 0.198347 4 C -0.088038 5 H 0.148768 6 C -0.088125 7 H 0.148755 8 C -0.417497 9 H 0.158490 10 H 0.198330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060684 4 C 0.060730 6 C 0.060630 8 C -0.060676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0570 Y= 0.0452 Z= 0.0000 Tot= 0.0727 N-N= 7.070099753407D+01 E-N=-1.145168427353D+02 KE=-1.311516698646D+01 Symmetry A' KE=-1.164047027841D+01 Symmetry A" KE=-1.474696708055D+00 Exact polarizability: 44.253 6.697 47.445 0.000 0.000 6.698 Approx polarizability: 31.803 0.132 31.859 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -83.2524 -8.0679 -4.1328 -0.0053 -0.0015 0.0382 Low frequencies --- 5.6566 283.2545 479.2238 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5961991 1.6209520 6.0242105 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- -83.2520 283.2544 479.2238 Red. masses -- 1.5046 2.5508 1.1349 Frc consts -- 0.0061 0.1206 0.1536 IR Inten -- 0.0000 0.5860 7.9491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.20 0.14 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 0.29 0.40 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 0.42 -0.04 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.13 -0.08 0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 -0.09 -0.07 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 -0.08 0.06 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.50 0.05 0.11 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 -0.09 -0.23 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.46 -0.32 -0.37 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.11 0.13 -0.40 0.00 0.00 0.00 0.54 4 5 6 A' A" A' Frequencies -- 559.1692 680.6676 910.6447 Red. masses -- 2.3530 1.3048 1.5076 Frc consts -- 0.4335 0.3562 0.7366 IR Inten -- 0.1806 0.0000 4.4484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.00 0.00 0.00 -0.01 0.09 0.09 0.00 2 1 -0.15 -0.49 0.00 0.00 0.00 0.40 -0.10 -0.39 0.00 3 1 -0.33 0.16 0.00 0.00 0.00 -0.56 -0.36 0.43 0.00 4 6 0.23 -0.02 0.00 0.00 0.00 0.12 0.06 0.06 0.00 5 1 0.18 -0.09 0.00 0.00 0.00 0.12 0.02 -0.06 0.00 6 6 -0.07 0.22 0.00 0.00 0.00 -0.12 -0.04 -0.07 0.00 7 1 -0.13 0.16 0.00 0.00 0.00 -0.12 0.06 -0.01 0.00 8 6 -0.09 -0.03 0.00 0.00 0.00 0.01 -0.06 -0.11 0.00 9 1 -0.45 -0.26 0.00 0.00 0.00 -0.40 0.35 0.19 0.00 10 1 0.23 -0.28 0.00 0.00 0.00 0.56 -0.50 0.25 0.00 7 8 9 A" A" A" Frequencies -- 937.5691 985.4795 1041.9538 Red. masses -- 1.1598 1.4439 1.3554 Frc consts -- 0.6007 0.8262 0.8670 IR Inten -- 40.5501 0.0002 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 1 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 -0.51 3 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 7 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 9 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.50 10 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 10 11 12 A' A" A' Frequencies -- 1043.9272 1048.8902 1132.9445 Red. masses -- 1.5817 1.3260 1.7285 Frc consts -- 1.0156 0.8595 1.3072 IR Inten -- 28.3694 157.4461 0.2421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.00 0.00 0.00 -0.12 -0.04 0.06 0.00 2 1 0.09 0.40 0.00 0.00 0.00 0.51 0.07 0.34 0.00 3 1 0.33 -0.38 0.00 0.00 0.00 0.47 0.04 0.03 0.00 4 6 0.11 0.01 0.00 0.00 0.00 0.03 0.16 0.05 0.00 5 1 0.14 0.18 0.00 0.00 0.00 0.05 0.26 0.53 0.00 6 6 -0.01 0.10 0.00 0.00 0.00 0.03 -0.01 -0.17 0.00 7 1 0.15 0.18 0.00 0.00 0.00 0.05 -0.46 -0.37 0.00 8 6 -0.04 -0.11 0.00 0.00 0.00 -0.12 -0.07 0.03 0.00 9 1 0.36 0.18 0.00 0.00 0.00 0.51 -0.31 -0.15 0.00 10 1 -0.45 0.23 0.00 0.00 0.00 0.48 -0.02 -0.04 0.00 13 14 15 A' A' A' Frequencies -- 1268.7090 1299.6021 1330.9042 Red. masses -- 1.1186 1.2642 1.1004 Frc consts -- 1.0608 1.2581 1.1484 IR Inten -- 0.5140 0.0133 10.2143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.05 -0.01 0.00 -0.02 0.04 0.00 2 1 0.03 0.25 0.00 -0.07 -0.34 0.00 -0.17 -0.43 0.00 3 1 -0.08 0.07 0.00 0.09 -0.07 0.00 0.38 -0.30 0.00 4 6 0.04 0.02 0.00 -0.09 -0.04 0.00 0.00 0.04 0.00 5 1 -0.14 -0.63 0.00 0.09 0.59 0.00 -0.06 -0.19 0.00 6 6 0.01 0.04 0.00 0.01 0.09 0.00 0.04 0.01 0.00 7 1 -0.58 -0.28 0.00 -0.55 -0.22 0.00 -0.17 -0.11 0.00 8 6 0.04 -0.04 0.00 0.02 -0.05 0.00 0.05 -0.01 0.00 9 1 0.24 0.09 0.00 0.31 0.14 0.00 -0.38 -0.27 0.00 10 1 0.08 -0.06 0.00 0.09 -0.07 0.00 -0.38 0.30 0.00 16 17 18 A' A' A' Frequencies -- 1351.6643 1774.7656 1778.2480 Red. masses -- 1.2917 9.0258 8.1853 Frc consts -- 1.3904 16.7501 15.2500 IR Inten -- 31.9452 0.2019 0.1432 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 -0.09 0.32 0.00 0.12 -0.40 0.00 2 1 0.17 0.39 0.00 -0.19 0.02 0.00 0.24 -0.02 0.00 3 1 -0.42 0.32 0.00 0.09 0.14 0.00 -0.18 -0.14 0.00 4 6 -0.06 -0.07 0.00 0.00 -0.42 0.00 -0.12 0.46 0.00 5 1 0.01 0.14 0.00 0.13 -0.18 0.00 -0.23 -0.18 0.00 6 6 0.05 0.07 0.00 0.51 0.09 0.00 0.38 -0.03 0.00 7 1 -0.13 -0.04 0.00 0.18 -0.14 0.00 -0.16 -0.24 0.00 8 6 0.07 -0.02 0.00 -0.42 0.01 0.00 -0.34 0.02 0.00 9 1 -0.34 -0.26 0.00 -0.08 0.23 0.00 -0.06 0.18 0.00 10 1 -0.41 0.34 0.00 -0.13 -0.16 0.00 -0.07 -0.17 0.00 19 20 21 A' A' A' Frequencies -- 2719.7700 2722.4109 2744.7700 Red. masses -- 1.0797 1.0847 1.0821 Frc consts -- 4.7055 4.7368 4.8033 IR Inten -- 31.3885 1.1594 48.4596 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.00 2 1 -0.41 0.16 0.00 0.42 -0.16 0.00 0.24 -0.10 0.00 3 1 -0.23 -0.31 0.00 0.25 0.34 0.00 0.18 0.24 0.00 4 6 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.05 0.01 0.00 5 1 0.39 -0.10 0.00 -0.30 0.08 0.00 0.58 -0.15 0.00 6 6 0.01 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.04 0.00 7 1 -0.18 0.35 0.00 -0.15 0.28 0.00 -0.27 0.51 0.00 8 6 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 9 1 0.24 -0.36 0.00 0.26 -0.38 0.00 -0.14 0.20 0.00 10 1 -0.25 -0.29 0.00 -0.28 -0.33 0.00 0.19 0.23 0.00 22 23 24 A' A' A' Frequencies -- 2754.2313 2782.7509 2789.3196 Red. masses -- 1.0850 1.0552 1.0544 Frc consts -- 4.8492 4.8143 4.8332 IR Inten -- 134.4179 142.1156 73.8185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.01 0.04 0.00 0.01 -0.04 0.00 2 1 0.19 -0.08 0.00 0.47 -0.15 0.00 -0.47 0.15 0.00 3 1 0.13 0.18 0.00 -0.33 -0.38 0.00 0.33 0.39 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.61 -0.16 0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 6 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.30 -0.57 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 8 6 0.00 0.03 0.00 0.05 0.00 0.00 0.05 0.00 0.00 9 1 0.12 -0.17 0.00 -0.25 0.42 0.00 -0.25 0.42 0.00 10 1 -0.15 -0.18 0.00 -0.30 -0.41 0.00 -0.30 -0.41 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.14983 307.78191 394.93173 X 0.61945 0.78503 0.00000 Y 0.78503 -0.61945 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99385 0.28141 0.21931 Rotational constants (GHZ): 20.70849 5.86370 4.56975 1 imaginary frequencies ignored. Zero-point vibrational energy 205882.5 (Joules/Mol) 49.20710 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.54 689.50 804.52 979.33 1310.21 (Kelvin) 1348.95 1417.88 1499.14 1501.98 1509.12 1630.05 1825.39 1869.84 1914.87 1944.74 2553.49 2558.50 3913.14 3916.94 3949.11 3962.72 4003.75 4013.20 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083478 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.791 14.153 65.594 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.191 3.835 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.867590D-24 -24.061685 -55.404078 Total V=0 0.101702D+13 12.007329 27.647897 Vib (Bot) 0.150779D-35 -35.821659 -82.482419 Vib (Bot) 1 0.677590D+00 -0.169033 -0.389213 Vib (Bot) 2 0.349227D+00 -0.456892 -1.052033 Vib (Bot) 3 0.278177D+00 -0.555678 -1.279497 Vib (V=0) 0.176748D+01 0.247355 0.569555 Vib (V=0) 1 0.134210D+01 0.127784 0.294233 Vib (V=0) 2 0.110988D+01 0.045278 0.104256 Vib (V=0) 3 0.107217D+01 0.030265 0.069688 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368436D+05 4.566362 10.514438 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002601 -0.000082965 0.000000000 2 1 -0.000011488 -0.000008536 0.000000000 3 1 -0.000022843 -0.000019954 0.000000000 4 6 -0.000037704 0.000146766 0.000000000 5 1 0.000026518 -0.000023481 0.000000000 6 6 0.000181475 -0.000095902 0.000000000 7 1 -0.000044401 0.000035897 0.000000000 8 6 -0.000079937 0.000060310 0.000000000 9 1 -0.000010908 -0.000012286 0.000000000 10 1 -0.000003313 0.000000151 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181475 RMS 0.000054139 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113611 RMS 0.000033759 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00094 0.01859 0.02024 0.02610 0.02668 Eigenvalues --- 0.04663 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10526 0.11169 0.11555 0.13743 0.16944 Eigenvalues --- 0.26850 0.26928 0.27685 0.27890 0.28079 Eigenvalues --- 0.28149 0.43060 0.77067 0.78358 Eigenvalue 1 is -9.45D-04 should be greater than 0.000000 Eigenvector: D6 D8 D5 D7 D1 1 -0.51726 -0.49951 -0.49948 -0.48173 -0.02235 D11 D3 D12 D10 D4 1 -0.02234 -0.01124 -0.01123 0.00755 0.00751 Angle between quadratic step and forces= 40.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031866 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.16D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04228 0.00000 0.00000 -0.00001 -0.00001 2.04228 R2 2.04150 0.00002 0.00000 0.00008 0.00008 2.04158 R3 2.52321 0.00011 0.00000 0.00014 0.00014 2.52334 R4 2.06870 -0.00003 0.00000 -0.00020 -0.00020 2.06849 R5 2.77453 0.00004 0.00000 0.00023 0.00023 2.77476 R6 2.06844 0.00002 0.00000 0.00005 0.00005 2.06849 R7 2.52352 -0.00010 0.00000 -0.00018 -0.00018 2.52334 R8 2.04220 0.00001 0.00000 0.00008 0.00008 2.04228 R9 2.04159 0.00000 0.00000 -0.00001 -0.00001 2.04158 A1 1.97489 -0.00002 0.00000 -0.00021 -0.00021 1.97469 A2 2.16090 0.00001 0.00000 0.00009 0.00009 2.16099 A3 2.14739 0.00001 0.00000 0.00012 0.00012 2.14751 A4 2.10094 0.00003 0.00000 0.00022 0.00022 2.10116 A5 2.18702 -0.00004 0.00000 -0.00026 -0.00026 2.18676 A6 1.99522 0.00001 0.00000 0.00005 0.00005 1.99527 A7 1.99572 -0.00004 0.00000 -0.00045 -0.00045 1.99527 A8 2.18693 -0.00003 0.00000 -0.00017 -0.00017 2.18676 A9 2.10054 0.00007 0.00000 0.00062 0.00062 2.10116 A10 2.16108 -0.00001 0.00000 -0.00009 -0.00009 2.16099 A11 2.14743 0.00000 0.00000 0.00008 0.00008 2.14751 A12 1.97467 0.00001 0.00000 0.00001 0.00001 1.97469 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 0.000114 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000951 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-7.222595D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0803 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3352 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0947 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1531 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8106 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0364 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3749 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3072 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3179 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3462 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.3018 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.352 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 123.821 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0387 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1403 -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 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C4H6|DR1615|27-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-5.6364430099,0.5681897411,-0.21872767|H,-5.1135 765999,-0.3776375372,-0.21872767|H,-6.7112650369,0.4593664228,-0.21872 767|C,-5.0249748443,1.7551738191,-0.21872767|H,-5.6110656311,2.6797720 479,-0.21872767|C,-3.5712337236,1.960833249,-0.21872767|H,-3.264133470 2,3.0114420559,-0.21872767|C,-2.6544835034,0.9898349696,-0.21872767|H, -2.8943683137,-0.0638875829,-0.21872767|H,-1.591582537,1.1832893248,-0 .21872767||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469143|RMSD=5.791 e-010|RMSF=5.414e-005|ZeroPoint=0.0784165|Thermal=0.0825335|Dipole=-0. 0039251,0.028339,0.|DipoleDeriv=-0.4889682,-0.0094834,0.,-0.0777894,-0 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0.,-0.21846879,-0.03442146,0.,-0.00986292,-0.00882761,0.,0.26749748,-0 .00018063,0.00014601,0.,0.00017049,-0.00008174,0.,-0.00010550,0.000006 76,0.,0.00116286,-0.00170547,0.,0.00032546,0.00010287,0.,0.02500515,0. 00163210,0.,0.00103158,0.00013026,0.,-0.03758888,-0.04177071,0.,-0.022 04521,-0.00853131,0.,0.03222484,0.05007154,0.,0.,-0.00034546,0.,0.,0.0 0040640,0.,0.,-0.00065739,0.,0.,0.00933367,0.,0.,-0.00045137,0.,0.,0.0 0609724,0.,0.,-0.00367288,0.,0.,-0.04146654,0.,0.,0.00863124,0.,0.,0.0 2212473||-0.00000260,0.00008296,0.,0.00001149,0.00000854,0.,0.00002284 ,0.00001995,0.,0.00003770,-0.00014677,0.,-0.00002652,0.00002348,0.,-0. 00018147,0.00009590,0.,0.00004440,-0.00003590,0.,0.00007994,-0.0000603 1,0.,0.00001091,0.00001229,0.,0.00000331,-0.00000015,0.|||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 15:58:26 2017.