Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1772. 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 12-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\diene.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 -0.71948 0.54332 0.15216 H -1.08556 1.47023 0.6028 C 0.71948 0.54332 -0.15216 H 1.08556 1.47023 -0.60281 C -1.53829 -0.4779 -0.10218 H -2.59571 -0.45817 0.11715 H -1.21298 -1.40457 -0.55422 C 1.53829 -0.4779 0.10218 H 1.21298 -1.40457 0.55422 H 2.59571 -0.45817 -0.11715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 estimate D2E/DX2 ! ! R2 R(1,3) 1.4708 estimate D2E/DX2 ! ! R3 R(1,5) 1.3334 estimate D2E/DX2 ! ! R4 R(3,4) 1.0937 estimate D2E/DX2 ! ! R5 R(3,8) 1.3334 estimate D2E/DX2 ! ! R6 R(5,6) 1.0801 estimate D2E/DX2 ! ! R7 R(5,7) 1.0812 estimate D2E/DX2 ! ! R8 R(8,9) 1.0812 estimate D2E/DX2 ! ! R9 R(8,10) 1.0801 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.3756 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.4731 estimate D2E/DX2 ! ! A3 A(3,1,5) 124.1467 estimate D2E/DX2 ! ! A4 A(1,3,4) 114.3756 estimate D2E/DX2 ! ! A5 A(1,3,8) 124.1467 estimate D2E/DX2 ! ! A6 A(4,3,8) 121.4731 estimate D2E/DX2 ! ! A7 A(1,5,6) 123.2606 estimate D2E/DX2 ! ! A8 A(1,5,7) 123.4635 estimate D2E/DX2 ! ! A9 A(6,5,7) 113.2745 estimate D2E/DX2 ! ! A10 A(3,8,9) 123.4635 estimate D2E/DX2 ! ! A11 A(3,8,10) 123.2607 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2744 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -43.003 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 136.2265 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 136.2262 estimate D2E/DX2 ! ! D4 D(5,1,3,8) -44.5443 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -0.1015 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 179.446 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -179.2784 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 0.2691 estimate D2E/DX2 ! ! D9 D(1,3,8,9) 0.269 estimate D2E/DX2 ! ! D10 D(1,3,8,10) -179.2785 estimate D2E/DX2 ! ! D11 D(4,3,8,9) 179.4461 estimate D2E/DX2 ! ! D12 D(4,3,8,10) -0.1014 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 -0.719476 0.543319 0.152160 2 1 0 -1.085559 1.470230 0.602804 3 6 0 0.719476 0.543319 -0.152159 4 1 0 1.085558 1.470229 -0.602807 5 6 0 -1.538292 -0.477901 -0.102176 6 1 0 -2.595709 -0.458171 0.117149 7 1 0 -1.212975 -1.404570 -0.554220 8 6 0 1.538292 -0.477900 0.102176 9 1 0 1.212976 -1.404568 0.554221 10 1 0 2.595710 -0.458172 -0.117151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093737 0.000000 3 C 1.470780 2.165014 0.000000 4 H 2.165014 2.483394 1.093738 0.000000 5 C 1.333430 2.120655 2.478488 3.306120 0.000000 6 H 2.127077 2.497027 3.473609 4.217676 1.080103 7 H 2.129973 3.101518 2.773137 3.681044 1.081152 8 C 2.478488 3.306121 1.333429 2.120655 3.083363 9 H 2.773137 3.681044 2.129972 3.101517 2.976415 10 H 3.473611 4.217678 2.127079 2.497028 4.134076 6 7 8 9 10 6 H 0.000000 7 H 1.805093 0.000000 8 C 4.134075 2.976414 0.000000 9 H 3.948770 2.667186 1.081152 0.000000 10 H 5.196704 3.948769 1.080105 1.805093 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719476 0.543319 -0.152160 2 1 0 1.085559 1.470230 -0.602804 3 6 0 -0.719476 0.543319 0.152159 4 1 0 -1.085558 1.470229 0.602807 5 6 0 1.538292 -0.477901 0.102176 6 1 0 2.595709 -0.458171 -0.117149 7 1 0 1.212975 -1.404570 0.554220 8 6 0 -1.538292 -0.477900 -0.102176 9 1 0 -1.212976 -1.404568 -0.554221 10 1 0 -2.595710 -0.458172 0.117151 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5118028 5.5952428 4.6173280 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6110053344 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887871. 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) = 0.464522476878E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0035 ********************************************************************** 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 -- -1.03431 -0.94201 -0.80283 -0.68312 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06361 0.15998 0.19574 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112712 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858778 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112712 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858778 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331122 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851165 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846222 0.000000 0.000000 0.000000 8 C 0.000000 4.331123 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.851165 Mulliken charges: 1 1 C -0.112712 2 H 0.141222 3 C -0.112712 4 H 0.141222 5 C -0.331122 6 H 0.148835 7 H 0.153778 8 C -0.331123 9 H 0.153778 10 H 0.148835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028510 3 C 0.028510 5 C -0.028510 8 C -0.028510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1425 Z= 0.0000 Tot= 0.1425 N-N= 7.061100533436D+01 E-N=-1.143423708960D+02 KE=-1.311234376197D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001085 -0.000011879 -0.000001898 2 1 -0.000001717 0.000013599 0.000007257 3 6 -0.000001641 -0.000010911 0.000001300 4 1 0.000001647 0.000013540 -0.000007053 5 6 0.000001516 -0.000011119 -0.000011763 6 1 -0.000006527 0.000004064 0.000002821 7 1 0.000001662 0.000005379 0.000005805 8 6 -0.000000143 -0.000011877 0.000011831 9 1 -0.000001759 0.000005000 -0.000005581 10 1 0.000005876 0.000004205 -0.000002717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013599 RMS 0.000007170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015089 RMS 0.000005263 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01152 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34384 0.34384 0.35647 0.35855 0.35856 Eigenvalues --- 0.35982 0.35982 0.58703 0.58703 RFO step: Lambda= 0.00000000D+00 EMin= 1.15247605D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06686 0.00002 0.00000 0.00004 0.00004 2.06691 R2 2.77937 0.00000 0.00000 0.00001 0.00001 2.77938 R3 2.51982 0.00000 0.00000 0.00001 0.00001 2.51983 R4 2.06686 0.00001 0.00000 0.00004 0.00004 2.06691 R5 2.51982 0.00001 0.00000 0.00001 0.00001 2.51983 R6 2.04110 0.00001 0.00000 0.00002 0.00002 2.04112 R7 2.04308 -0.00001 0.00000 -0.00002 -0.00002 2.04306 R8 2.04308 -0.00001 0.00000 -0.00002 -0.00002 2.04306 R9 2.04110 0.00001 0.00000 0.00002 0.00002 2.04112 A1 1.99623 -0.00001 0.00000 -0.00003 -0.00003 1.99620 A2 2.12011 0.00000 0.00000 0.00001 0.00001 2.12012 A3 2.16677 0.00000 0.00000 0.00002 0.00002 2.16679 A4 1.99623 -0.00001 0.00000 -0.00003 -0.00003 1.99620 A5 2.16677 0.00000 0.00000 0.00002 0.00002 2.16679 A6 2.12011 0.00000 0.00000 0.00001 0.00001 2.12012 A7 2.15130 0.00000 0.00000 -0.00002 -0.00002 2.15128 A8 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15484 A9 1.97701 0.00001 0.00000 0.00003 0.00003 1.97704 A10 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15484 A11 2.15131 0.00000 0.00000 -0.00002 -0.00002 2.15128 A12 1.97701 0.00001 0.00000 0.00003 0.00003 1.97704 D1 -0.75054 0.00000 0.00000 0.00001 0.00001 -0.75054 D2 2.37760 0.00000 0.00000 -0.00004 -0.00004 2.37756 D3 2.37760 0.00000 0.00000 -0.00003 -0.00003 2.37756 D4 -0.77744 0.00000 0.00000 -0.00008 -0.00008 -0.77752 D5 -0.00177 0.00000 0.00000 -0.00002 -0.00002 -0.00179 D6 3.13192 0.00000 0.00000 0.00008 0.00008 3.13200 D7 -3.12900 0.00000 0.00000 0.00003 0.00003 -3.12897 D8 0.00470 0.00000 0.00000 0.00012 0.00012 0.00482 D9 0.00470 0.00000 0.00000 0.00012 0.00012 0.00482 D10 -3.12900 0.00000 0.00000 0.00003 0.00003 -3.12897 D11 3.13193 0.00000 0.00000 0.00008 0.00008 3.13200 D12 -0.00177 0.00000 0.00000 -0.00002 -0.00002 -0.00179 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.222900D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0812 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3756 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4731 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.1467 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3756 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1467 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4731 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.2606 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.4635 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2745 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4635 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.2607 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2744 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.003 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 136.2265 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 136.2262 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -44.5443 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.1015 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 179.446 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -179.2784 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 0.2691 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.269 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) -179.2785 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) 179.4461 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) -0.1014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719476 0.543319 0.152160 2 1 0 -1.085559 1.470230 0.602804 3 6 0 0.719476 0.543319 -0.152159 4 1 0 1.085558 1.470229 -0.602807 5 6 0 -1.538292 -0.477901 -0.102176 6 1 0 -2.595709 -0.458171 0.117149 7 1 0 -1.212975 -1.404570 -0.554220 8 6 0 1.538292 -0.477900 0.102176 9 1 0 1.212976 -1.404568 0.554221 10 1 0 2.595710 -0.458172 -0.117151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093737 0.000000 3 C 1.470780 2.165014 0.000000 4 H 2.165014 2.483394 1.093738 0.000000 5 C 1.333430 2.120655 2.478488 3.306120 0.000000 6 H 2.127077 2.497027 3.473609 4.217676 1.080103 7 H 2.129973 3.101518 2.773137 3.681044 1.081152 8 C 2.478488 3.306121 1.333429 2.120655 3.083363 9 H 2.773137 3.681044 2.129972 3.101517 2.976415 10 H 3.473611 4.217678 2.127079 2.497028 4.134076 6 7 8 9 10 6 H 0.000000 7 H 1.805093 0.000000 8 C 4.134075 2.976414 0.000000 9 H 3.948770 2.667186 1.081152 0.000000 10 H 5.196704 3.948769 1.080105 1.805093 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719476 0.543319 -0.152160 2 1 0 1.085559 1.470230 -0.602804 3 6 0 -0.719476 0.543319 0.152159 4 1 0 -1.085558 1.470229 0.602807 5 6 0 1.538292 -0.477901 0.102176 6 1 0 2.595709 -0.458171 -0.117149 7 1 0 1.212975 -1.404570 0.554220 8 6 0 -1.538292 -0.477900 -0.102176 9 1 0 -1.212976 -1.404568 -0.554221 10 1 0 -2.595710 -0.458172 0.117151 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5118028 5.5952428 4.6173280 1|1| IMPERIAL COLLEGE-CHWS-119|FOpt|RPM6|ZDO|C4H6|KZ1015|12-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.719476,0.543319,0.15216|H,-1.085559,1.47023,0.6028 04|C,0.719476,0.543319,-0.152159|H,1.085558,1.470229,-0.602807|C,-1.53 8292,-0.477901,-0.102176|H,-2.595709,-0.458171,0.117149|H,-1.212975,-1 .40457,-0.55422|C,1.538292,-0.4779,0.102176|H,1.212976,-1.404568,0.554 221|H,2.59571,-0.458172,-0.117151||Version=EM64W-G09RevD.01|State=1-A| HF=0.0464522|RMSD=5.007e-009|RMSF=7.170e-006|Dipole=0.0000005,0.056061 3,-0.0000015|PG=C01 [X(C4H6)]||@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 12:53:45 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\kz1015\Desktop\diene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.719476,0.543319,0.15216 H,0,-1.085559,1.47023,0.602804 C,0,0.719476,0.543319,-0.152159 H,0,1.085558,1.470229,-0.602807 C,0,-1.538292,-0.477901,-0.102176 H,0,-2.595709,-0.458171,0.117149 H,0,-1.212975,-1.40457,-0.55422 C,0,1.538292,-0.4779,0.102176 H,0,1.212976,-1.404568,0.554221 H,0,2.59571,-0.458172,-0.117151 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0812 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0812 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3756 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4731 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.1467 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3756 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 124.1467 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 121.4731 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 123.2606 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 123.4635 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2745 calculate D2E/DX2 analytically ! ! A10 A(3,8,9) 123.4635 calculate D2E/DX2 analytically ! ! A11 A(3,8,10) 123.2607 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2744 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -43.003 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 136.2265 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 136.2262 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -44.5443 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.1015 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 179.446 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -179.2784 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 0.2691 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,9) 0.269 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,10) -179.2785 calculate D2E/DX2 analytically ! ! D11 D(4,3,8,9) 179.4461 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,10) -0.1014 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 -0.719476 0.543319 0.152160 2 1 0 -1.085559 1.470230 0.602804 3 6 0 0.719476 0.543319 -0.152159 4 1 0 1.085558 1.470229 -0.602807 5 6 0 -1.538292 -0.477901 -0.102176 6 1 0 -2.595709 -0.458171 0.117149 7 1 0 -1.212975 -1.404570 -0.554220 8 6 0 1.538292 -0.477900 0.102176 9 1 0 1.212976 -1.404568 0.554221 10 1 0 2.595710 -0.458172 -0.117151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093737 0.000000 3 C 1.470780 2.165014 0.000000 4 H 2.165014 2.483394 1.093738 0.000000 5 C 1.333430 2.120655 2.478488 3.306120 0.000000 6 H 2.127077 2.497027 3.473609 4.217676 1.080103 7 H 2.129973 3.101518 2.773137 3.681044 1.081152 8 C 2.478488 3.306121 1.333429 2.120655 3.083363 9 H 2.773137 3.681044 2.129972 3.101517 2.976415 10 H 3.473611 4.217678 2.127079 2.497028 4.134076 6 7 8 9 10 6 H 0.000000 7 H 1.805093 0.000000 8 C 4.134075 2.976414 0.000000 9 H 3.948770 2.667186 1.081152 0.000000 10 H 5.196704 3.948769 1.080105 1.805093 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719476 0.543319 -0.152160 2 1 0 1.085559 1.470230 -0.602804 3 6 0 -0.719476 0.543319 0.152159 4 1 0 -1.085558 1.470229 0.602807 5 6 0 1.538292 -0.477901 0.102176 6 1 0 2.595709 -0.458171 -0.117149 7 1 0 1.212975 -1.404570 0.554220 8 6 0 -1.538292 -0.477900 -0.102176 9 1 0 -1.212976 -1.404568 -0.554221 10 1 0 -2.595710 -0.458172 0.117151 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5118028 5.5952428 4.6173280 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6110053344 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887871. 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) = 0.464522476878E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0035 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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 -- -1.03431 -0.94201 -0.80283 -0.68312 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47183 -0.43499 -0.41335 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06361 0.15998 0.19574 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112712 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858778 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112712 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858778 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331122 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851165 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846222 0.000000 0.000000 0.000000 8 C 0.000000 4.331123 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.851165 Mulliken charges: 1 1 C -0.112712 2 H 0.141222 3 C -0.112712 4 H 0.141222 5 C -0.331122 6 H 0.148835 7 H 0.153778 8 C -0.331123 9 H 0.153778 10 H 0.148835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028510 3 C 0.028510 5 C -0.028510 8 C -0.028510 APT charges: 1 1 C -0.085386 2 H 0.149132 3 C -0.085386 4 H 0.149131 5 C -0.427427 6 H 0.195535 7 H 0.168137 8 C -0.427427 9 H 0.168137 10 H 0.195536 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063745 3 C 0.063745 5 C -0.063754 8 C -0.063754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1425 Z= 0.0000 Tot= 0.1425 N-N= 7.061100533436D+01 E-N=-1.143423708930D+02 KE=-1.311234376299D+01 Exact polarizability: 50.204 0.000 36.609 3.201 0.000 11.221 Approx polarizability: 30.368 0.000 29.174 1.593 0.000 7.184 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8332 -1.9726 -1.1613 0.2202 0.3040 0.4688 Low frequencies --- 77.8275 281.9436 431.3642 Diagonal vibrational polarizability: 1.8276293 2.9965789 5.6212174 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 -- 77.8274 281.9436 431.3642 Red. masses -- 1.6798 2.2358 1.3830 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1992 0.7314 7.4322 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.11 0.02 -0.08 0.08 -0.05 -0.07 0.07 2 1 0.15 0.17 0.44 -0.03 0.04 0.24 -0.12 -0.16 -0.20 3 6 -0.02 0.06 -0.11 -0.02 -0.08 -0.08 -0.05 0.07 0.07 4 1 -0.15 0.17 -0.44 0.03 0.04 -0.24 -0.12 0.16 -0.20 5 6 -0.07 -0.06 -0.08 0.20 0.05 -0.02 0.04 -0.02 -0.04 6 1 -0.04 -0.05 0.07 0.22 0.35 0.07 -0.04 -0.02 -0.49 7 1 -0.17 -0.18 -0.39 0.38 -0.11 -0.22 0.27 0.07 0.29 8 6 0.07 -0.06 0.08 -0.20 0.05 0.02 0.04 0.02 -0.04 9 1 0.17 -0.18 0.39 -0.38 -0.11 0.22 0.27 -0.07 0.29 10 1 0.04 -0.05 -0.07 -0.22 0.35 -0.07 -0.04 0.02 -0.49 4 5 6 A A A Frequencies -- 601.6465 675.2067 915.3941 Red. masses -- 1.7113 1.3261 1.5076 Frc consts -- 0.3650 0.3562 0.7443 IR Inten -- 1.8400 0.5698 5.0017 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.02 0.03 0.02 0.11 -0.08 -0.01 0.02 2 1 -0.02 0.12 -0.07 0.08 -0.01 0.08 0.02 -0.06 -0.03 3 6 0.09 -0.14 0.02 -0.03 0.02 -0.11 0.08 -0.01 -0.02 4 1 -0.02 -0.12 -0.07 -0.08 -0.01 -0.08 -0.02 -0.06 0.03 5 6 -0.05 0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 0.03 6 1 -0.11 -0.38 -0.29 -0.08 -0.17 -0.52 -0.14 0.52 -0.16 7 1 -0.27 0.24 0.28 0.15 0.12 0.36 0.36 -0.16 -0.02 8 6 -0.05 -0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 -0.03 9 1 -0.27 -0.24 0.28 -0.15 0.12 -0.36 -0.36 -0.16 0.02 10 1 -0.11 0.38 -0.29 0.08 -0.17 0.52 0.14 0.52 0.16 7 8 9 A A A Frequencies -- 935.2823 972.9290 1038.6765 Red. masses -- 1.1660 1.3857 1.5463 Frc consts -- 0.6009 0.7728 0.9829 IR Inten -- 28.9872 4.7813 38.7014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.07 -0.05 -0.05 -0.11 -0.07 -0.08 0.00 2 1 0.20 0.19 0.54 0.05 0.26 0.60 -0.19 0.08 0.20 3 6 -0.01 0.02 -0.07 0.05 -0.05 0.11 -0.07 0.08 0.00 4 1 0.20 -0.19 0.54 -0.05 0.26 -0.60 -0.19 -0.08 0.20 5 6 -0.01 0.00 0.03 -0.01 0.02 0.02 0.10 0.03 -0.04 6 1 -0.06 0.03 -0.23 -0.03 -0.02 -0.08 0.12 -0.42 0.20 7 1 0.15 0.05 0.22 0.00 0.10 0.20 -0.34 0.20 0.09 8 6 -0.01 0.00 0.03 0.01 0.02 -0.02 0.10 -0.03 -0.04 9 1 0.15 -0.05 0.22 0.00 0.10 -0.20 -0.34 -0.20 0.09 10 1 -0.06 -0.03 -0.23 0.03 -0.02 0.08 0.12 0.42 0.20 10 11 12 A A A Frequencies -- 1045.1725 1046.8722 1136.8572 Red. masses -- 1.3421 1.3379 1.6110 Frc consts -- 0.8638 0.8639 1.2268 IR Inten -- 18.0753 134.8743 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.01 0.02 0.03 0.11 0.06 -0.09 2 1 -0.02 0.00 -0.02 0.02 0.02 0.04 0.61 -0.11 0.00 3 6 0.00 -0.01 0.03 0.01 -0.02 0.03 -0.11 0.06 0.09 4 1 0.02 0.00 0.02 0.02 -0.02 0.04 -0.61 -0.11 0.00 5 6 0.02 0.04 0.11 -0.03 -0.05 -0.10 0.02 -0.05 0.02 6 1 -0.09 -0.18 -0.43 0.08 0.21 0.42 0.04 0.04 0.01 7 1 -0.09 -0.19 -0.46 0.13 0.18 0.46 0.27 -0.12 0.00 8 6 -0.02 0.04 -0.11 -0.03 0.05 -0.10 -0.02 -0.05 -0.02 9 1 0.09 -0.19 0.46 0.13 -0.18 0.46 -0.27 -0.12 0.00 10 1 0.09 -0.18 0.43 0.08 -0.21 0.42 -0.04 0.04 -0.01 13 14 15 A A A Frequencies -- 1259.3360 1285.9650 1328.6395 Red. masses -- 1.1427 1.3864 1.0873 Frc consts -- 1.0677 1.3508 1.1309 IR Inten -- 0.3143 0.2121 10.9199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.09 -0.05 0.03 -0.03 0.03 0.00 2 1 0.60 -0.28 -0.03 0.50 -0.29 -0.01 0.14 -0.04 -0.02 3 6 -0.04 0.01 0.03 0.09 -0.05 -0.03 -0.03 -0.03 0.00 4 1 0.60 0.28 -0.03 -0.50 -0.29 0.01 0.14 0.04 -0.02 5 6 0.01 0.05 -0.03 0.02 0.06 -0.02 -0.02 0.03 -0.01 6 1 0.00 0.05 -0.02 -0.01 0.08 -0.03 0.03 -0.46 0.18 7 1 -0.19 0.12 -0.01 -0.33 0.16 -0.02 0.46 -0.15 -0.04 8 6 0.01 -0.05 -0.03 -0.02 0.06 0.02 -0.02 -0.03 -0.01 9 1 -0.19 -0.12 -0.01 0.33 0.16 0.02 0.46 0.15 -0.04 10 1 0.00 -0.05 -0.02 0.01 0.08 0.03 0.03 0.46 0.18 16 17 18 A A A Frequencies -- 1350.5174 1778.4182 1789.4310 Red. masses -- 1.2724 8.4040 9.0930 Frc consts -- 1.3674 15.6604 17.1549 IR Inten -- 24.4900 2.3301 0.9375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.02 0.27 -0.33 0.07 0.37 -0.28 0.05 2 1 0.09 -0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 3 6 0.08 0.00 -0.02 0.27 0.33 0.07 -0.37 -0.28 -0.05 4 1 -0.09 -0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 5 6 -0.03 0.06 -0.02 -0.24 0.30 -0.07 -0.24 0.29 -0.07 6 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 7 1 0.42 -0.12 -0.04 0.11 0.16 -0.10 0.11 0.18 -0.08 8 6 0.03 0.06 0.02 -0.24 -0.30 -0.07 0.24 0.29 0.07 9 1 -0.42 -0.12 0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 10 1 -0.02 -0.49 -0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5827 2723.6159 2746.6225 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7148 4.7347 4.8128 IR Inten -- 34.4600 0.0607 73.3850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.02 -0.01 0.02 0.04 -0.02 2 1 0.13 0.33 -0.16 -0.12 -0.29 0.14 -0.19 -0.50 0.24 3 6 -0.01 0.02 0.01 0.00 0.02 0.01 0.02 -0.04 -0.02 4 1 0.13 -0.33 -0.16 0.12 -0.29 -0.14 -0.19 0.50 0.24 5 6 0.04 0.03 -0.02 -0.04 -0.03 0.02 0.03 0.02 -0.01 6 1 -0.39 0.02 0.07 0.42 -0.02 -0.08 -0.29 0.01 0.05 7 1 -0.11 -0.38 0.18 0.11 0.39 -0.18 -0.05 -0.21 0.10 8 6 0.04 -0.03 -0.02 0.04 -0.03 -0.02 0.03 -0.02 -0.01 9 1 -0.11 0.38 0.18 -0.11 0.39 0.18 -0.05 0.21 0.10 10 1 -0.39 -0.02 0.07 -0.42 -0.02 0.08 -0.29 -0.01 0.05 22 23 24 A A A Frequencies -- 2752.6978 2784.5691 2790.6057 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8453 4.8196 4.8381 IR Inten -- 128.4401 141.0404 74.6524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.20 0.53 -0.26 0.01 0.04 -0.02 0.00 -0.02 0.01 3 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.20 0.53 0.26 0.01 -0.04 -0.02 0.00 -0.02 -0.01 5 6 -0.03 -0.02 0.01 0.03 -0.04 0.01 -0.03 0.04 -0.01 6 1 0.24 -0.01 -0.04 -0.49 -0.01 0.10 0.49 0.01 -0.10 7 1 0.05 0.20 -0.09 0.15 0.42 -0.21 -0.15 -0.43 0.21 8 6 0.03 -0.02 -0.01 0.03 0.04 0.01 0.03 0.04 0.01 9 1 -0.05 0.20 0.09 0.15 -0.42 -0.21 0.15 -0.43 -0.21 10 1 -0.24 -0.01 0.04 -0.49 0.01 0.10 -0.49 0.01 0.10 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 -- 83.89540 322.54922 390.86268 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 0.00000 Z 0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03240 0.26853 0.22160 Rotational constants (GHZ): 21.51180 5.59524 4.61733 Zero-point vibrational energy 206183.4 (Joules/Mol) 49.27902 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.98 405.65 620.64 865.63 971.47 (Kelvin) 1317.05 1345.66 1399.83 1494.42 1503.77 1506.21 1635.68 1811.90 1850.21 1911.61 1943.09 2558.74 2574.59 3915.75 3918.67 3951.77 3960.51 4006.37 4015.05 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051312 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.207 7.865 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250078D-23 -23.601925 -54.345440 Total V=0 0.330980D+13 12.519801 28.827908 Vib (Bot) 0.434948D-35 -35.361562 -81.423006 Vib (Bot) 1 0.264704D+01 0.422760 0.973440 Vib (Bot) 2 0.681215D+00 -0.166716 -0.383877 Vib (Bot) 3 0.403495D+00 -0.394162 -0.907592 Vib (Bot) 4 0.247765D+00 -0.605960 -1.395275 Vib (V=0) 0.575657D+01 0.760164 1.750342 Vib (V=0) 1 0.319384D+01 0.504314 1.161225 Vib (V=0) 2 0.134502D+01 0.128728 0.296407 Vib (V=0) 3 0.114250D+01 0.057857 0.133220 Vib (V=0) 4 0.105802D+01 0.024494 0.056400 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368151D+05 4.566026 10.513662 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001084 -0.000011878 -0.000001899 2 1 -0.000001717 0.000013599 0.000007257 3 6 -0.000001640 -0.000010910 0.000001301 4 1 0.000001647 0.000013540 -0.000007053 5 6 0.000001515 -0.000011120 -0.000011763 6 1 -0.000006527 0.000004064 0.000002821 7 1 0.000001662 0.000005379 0.000005804 8 6 -0.000000143 -0.000011878 0.000011830 9 1 -0.000001759 0.000005000 -0.000005582 10 1 0.000005876 0.000004205 -0.000002718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013599 RMS 0.000007170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015089 RMS 0.000005263 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 --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13357 0.14020 Eigenvalues --- 0.26893 0.26927 0.27512 0.27648 0.28096 Eigenvalues --- 0.28164 0.42688 0.77718 0.78881 Angle between quadratic step and forces= 77.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026028 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06686 0.00002 0.00000 0.00006 0.00006 2.06692 R2 2.77937 0.00000 0.00000 0.00001 0.00001 2.77938 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06686 0.00001 0.00000 0.00006 0.00006 2.06692 R5 2.51982 0.00001 0.00000 0.00000 0.00000 2.51982 R6 2.04110 0.00001 0.00000 0.00003 0.00003 2.04113 R7 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 R8 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 R9 2.04110 0.00001 0.00000 0.00003 0.00003 2.04113 A1 1.99623 -0.00001 0.00000 -0.00006 -0.00006 1.99617 A2 2.12011 0.00000 0.00000 0.00003 0.00003 2.12013 A3 2.16677 0.00000 0.00000 0.00003 0.00003 2.16680 A4 1.99623 -0.00001 0.00000 -0.00006 -0.00006 1.99617 A5 2.16677 0.00000 0.00000 0.00003 0.00003 2.16680 A6 2.12011 0.00000 0.00000 0.00003 0.00003 2.12013 A7 2.15130 0.00000 0.00000 -0.00004 -0.00004 2.15126 A8 2.15484 0.00000 0.00000 -0.00002 -0.00002 2.15483 A9 1.97701 0.00001 0.00000 0.00006 0.00006 1.97708 A10 2.15484 0.00000 0.00000 -0.00002 -0.00002 2.15483 A11 2.15131 0.00000 0.00000 -0.00005 -0.00005 2.15126 A12 1.97701 0.00001 0.00000 0.00006 0.00006 1.97708 D1 -0.75054 0.00000 0.00000 -0.00047 -0.00047 -0.75101 D2 2.37760 0.00000 0.00000 -0.00050 -0.00050 2.37710 D3 2.37760 0.00000 0.00000 -0.00050 -0.00050 2.37710 D4 -0.77744 0.00000 0.00000 -0.00053 -0.00053 -0.77798 D5 -0.00177 0.00000 0.00000 0.00003 0.00003 -0.00174 D6 3.13192 0.00000 0.00000 0.00011 0.00011 3.13203 D7 -3.12900 0.00000 0.00000 0.00007 0.00007 -3.12893 D8 0.00470 0.00000 0.00000 0.00014 0.00014 0.00484 D9 0.00470 0.00000 0.00000 0.00014 0.00014 0.00484 D10 -3.12900 0.00000 0.00000 0.00007 0.00007 -3.12893 D11 3.13193 0.00000 0.00000 0.00011 0.00011 3.13203 D12 -0.00177 0.00000 0.00000 0.00003 0.00003 -0.00174 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000607 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-3.520734D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0812 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3756 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4731 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.1467 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3756 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1467 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4731 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.2606 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.4635 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2745 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4635 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.2607 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2744 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.003 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 136.2265 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 136.2262 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -44.5443 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.1015 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 179.446 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -179.2784 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 0.2691 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.269 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) -179.2785 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) 179.4461 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) -0.1014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-119|Freq|RPM6|ZDO|C4H6|KZ1015|12-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.719476,0.543319,0.15216|H,-1.085559,1.47023,0 .602804|C,0.719476,0.543319,-0.152159|H,1.085558,1.470229,-0.602807|C, -1.538292,-0.477901,-0.102176|H,-2.595709,-0.458171,0.117149|H,-1.2129 75,-1.40457,-0.55422|C,1.538292,-0.4779,0.102176|H,1.212976,-1.404568, 0.554221|H,2.59571,-0.458172,-0.117151||Version=EM64W-G09RevD.01|State =1-A|HF=0.0464522|RMSD=5.683e-010|RMSF=7.170e-006|ZeroPoint=0.0785311| Thermal=0.0834482|Dipole=0.0000005,0.0560613,-0.0000015|DipoleDeriv=0. 0630261,0.0162485,-0.0055717,-0.0051848,-0.190494,-0.0144236,-0.010019 5,0.0147569,-0.1286913,0.0672864,-0.0594911,0.0002152,-0.0213567,0.211 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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 Tue Dec 12 12:54:13 2017.