Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87379/Gau-24237.inp" -scrdir="/home/scan-user-1/run/87379/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24238. 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: ES64L-G09RevD.01 24-Apr-2013 5-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6457337.cx1b/rwf ------------------------------------------------------------ # opt=tight am1 geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------ 1/7=10,14=-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=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,6=9,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,6=9,35=1,38=5/2; 7//1,2,3,16; 1/7=10,14=-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 0.3252 -0.04065 0. C 0.71252 -0.64359 1.11557 H 0.572 -0.4248 -0.99885 H 1.30612 -1.56762 1.11557 H 0.46572 -0.25944 2.11442 C -0.50713 1.25504 0. C -0.89444 1.85798 1.11557 H -0.75392 1.63919 -0.99885 H -1.48805 2.78201 1.11557 H -0.64764 1.47384 2.11442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.0983 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.718 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A7 A(1,6,7) 122.7159 estimate D2E/DX2 ! ! A8 A(1,6,8) 114.5661 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0002 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.9988 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0016 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -179.9987 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -179.9987 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0025 estimate D2E/DX2 ! ! D9 D(1,6,7,9) -179.9988 estimate D2E/DX2 ! ! D10 D(1,6,7,10) 0.0016 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 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 0.325203 -0.040650 0.000000 2 6 0 0.712520 -0.643589 1.115573 3 1 0 0.571999 -0.424799 -0.998851 4 1 0 1.306121 -1.567617 1.115573 5 1 0 0.465721 -0.259443 2.114424 6 6 0 -0.507127 1.255045 0.000000 7 6 0 -0.894444 1.857983 1.115573 8 1 0 -0.753924 1.639193 -0.998851 9 1 0 -1.488045 2.782011 1.115573 10 1 0 -0.647645 1.473837 2.114424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098263 2.130353 0.000000 4 H 2.130336 1.098267 2.513117 0.000000 5 H 2.130353 1.098263 3.119474 1.848052 0.000000 6 C 1.540000 2.517311 2.232508 3.535505 2.776850 7 C 2.517311 2.973247 3.439817 4.071514 2.707627 8 H 2.232508 3.439817 2.453189 4.358693 3.845105 9 H 3.535505 4.071514 4.358693 5.169781 3.750379 10 H 2.776850 2.707627 3.845105 3.750379 2.060058 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.770000 0.594972 2 6 0 0.000000 1.486624 -0.520601 3 1 0 0.000022 1.226595 1.593823 4 1 0 0.000019 2.584890 -0.520601 5 1 0 -0.000026 1.030029 -1.519452 6 6 0 0.000000 -0.770000 0.594972 7 6 0 0.000000 -1.486624 -0.520601 8 1 0 -0.000022 -1.226595 1.593823 9 1 0 -0.000019 -2.584890 -0.520601 10 1 0 0.000026 -1.030029 -1.519452 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9706370 5.8826683 4.5441243 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7850561861 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=2.67D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.549939911444E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-09 -V/T= 1.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31164 -1.12908 -0.87259 -0.70659 -0.61536 Alpha occ. eigenvalues -- -0.54901 -0.51610 -0.45359 -0.43346 -0.43008 Alpha occ. eigenvalues -- -0.35129 Alpha virt. eigenvalues -- 0.02473 0.08090 0.13430 0.14667 0.15680 Alpha virt. eigenvalues -- 0.17012 0.18636 0.19262 0.20708 0.20765 Alpha virt. eigenvalues -- 0.22079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136896 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.214415 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.874628 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.886551 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136896 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.214415 0.000000 0.000000 0.000000 8 H 0.000000 0.874628 0.000000 0.000000 9 H 0.000000 0.000000 0.886551 0.000000 10 H 0.000000 0.000000 0.000000 0.887510 Mulliken charges: 1 1 C -0.136896 2 C -0.214415 3 H 0.125372 4 H 0.113449 5 H 0.112490 6 C -0.136896 7 C -0.214415 8 H 0.125372 9 H 0.113449 10 H 0.112490 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011524 2 C 0.011524 6 C -0.011524 7 C 0.011524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0117 Tot= 0.0117 N-N= 6.978505618612D+01 E-N=-1.113553039321D+02 KE=-1.336720959634D+01 Symmetry A KE=-7.476884348526D+00 Symmetry B KE=-5.890325247816D+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 -0.034606460 0.053877272 -0.004152766 2 6 0.002034124 -0.003168224 0.004668105 3 1 -0.000749066 0.001165327 -0.000394534 4 1 -0.000106499 0.000165235 -0.000733979 5 1 0.000568602 -0.000884388 0.000613174 6 6 0.034606460 -0.053877272 -0.004152766 7 6 -0.002034124 0.003168224 0.004668105 8 1 0.000749066 -0.001165327 -0.000394534 9 1 0.000106499 -0.000165235 -0.000733979 10 1 -0.000568602 0.000884388 0.000613174 ------------------------------------------------------------------- Cartesian Forces: Max 0.053877272 RMS 0.016648750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060799591 RMS 0.010888435 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 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-1.31405193D-02 EMin= 2.36824124D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05033298 RMS(Int)= 0.00088681 Iteration 2 RMS(Cart)= 0.00140089 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.99D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00632 0.00000 0.01023 0.01023 2.51585 R2 2.07542 -0.00022 0.00000 -0.00062 -0.00062 2.07480 R3 2.91018 -0.06080 0.00000 -0.20380 -0.20380 2.70638 R4 2.07542 -0.00020 0.00000 -0.00056 -0.00056 2.07486 R5 2.07542 0.00012 0.00000 0.00034 0.00034 2.07576 R6 2.50562 0.00632 0.00000 0.01023 0.01023 2.51585 R7 2.07542 -0.00022 0.00000 -0.00062 -0.00062 2.07480 R8 2.07542 -0.00020 0.00000 -0.00056 -0.00056 2.07486 R9 2.07542 0.00012 0.00000 0.00034 0.00034 2.07576 A1 2.14183 -0.00155 0.00000 -0.00447 -0.00447 2.13736 A2 2.14180 0.00606 0.00000 0.02601 0.02601 2.16781 A3 1.99956 -0.00451 0.00000 -0.02154 -0.02154 1.97802 A4 2.14180 -0.00185 0.00000 -0.01070 -0.01070 2.13109 A5 2.14183 0.00218 0.00000 0.01261 0.01261 2.15444 A6 1.99956 -0.00033 0.00000 -0.00191 -0.00191 1.99765 A7 2.14180 0.00606 0.00000 0.02601 0.02601 2.16781 A8 1.99956 -0.00451 0.00000 -0.02154 -0.02154 1.97802 A9 2.14183 -0.00155 0.00000 -0.00447 -0.00447 2.13736 A10 2.14180 -0.00185 0.00000 -0.01070 -0.01070 2.13109 A11 2.14183 0.00218 0.00000 0.01261 0.01261 2.15444 A12 1.99956 -0.00033 0.00000 -0.00191 -0.00191 1.99765 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.060800 0.000015 NO RMS Force 0.010888 0.000010 NO Maximum Displacement 0.120313 0.000060 NO RMS Displacement 0.051152 0.000040 NO Predicted change in Energy=-6.863428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296065 0.004722 0.015232 2 6 0 0.700571 -0.624987 1.116269 3 1 0 0.531102 -0.361132 -0.992921 4 1 0 1.293607 -1.548146 1.075967 5 1 0 0.474765 -0.273516 2.132173 6 6 0 -0.477989 1.209672 0.015232 7 6 0 -0.882495 1.839381 1.116269 8 1 0 -0.713026 1.575527 -0.992921 9 1 0 -1.475532 2.762541 1.075967 10 1 0 -0.656689 1.487910 2.132173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331331 0.000000 3 H 1.097937 2.132375 0.000000 4 H 2.128767 1.097971 2.504140 0.000000 5 H 2.142612 1.098444 3.126829 1.846823 0.000000 6 C 1.432154 2.442798 2.121807 3.445182 2.754818 7 C 2.442798 2.929028 3.359940 4.026461 2.708975 8 H 2.121807 3.359940 2.301847 4.250201 3.820473 9 H 3.445182 4.026461 4.250201 5.123490 3.759902 10 H 2.754818 2.708975 3.820473 3.759902 2.093516 6 7 8 9 10 6 C 0.000000 7 C 1.331331 0.000000 8 H 1.097937 2.132375 0.000000 9 H 2.128767 1.097971 2.504140 0.000000 10 H 2.142612 1.098444 3.126829 1.846823 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000004 0.716077 0.585050 2 6 0 -0.000004 1.464514 -0.515987 3 1 0 0.000018 1.150924 1.593203 4 1 0 0.000005 2.561745 -0.475685 5 1 0 -0.000026 1.046758 -1.531891 6 6 0 -0.000004 -0.716077 0.585050 7 6 0 0.000004 -1.464514 -0.515987 8 1 0 -0.000018 -1.150924 1.593203 9 1 0 -0.000005 -2.561745 -0.475685 10 1 0 0.000026 -1.046758 -1.531891 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3007224 6.1715926 4.7327855 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.3492077434 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=6.02D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.500096904393E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-09 -V/T= 1.0037 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 0.005744690 -0.008942213 -0.000234015 2 6 0.005280189 -0.008220412 0.003627787 3 1 0.003546411 -0.005520309 -0.002642382 4 1 0.000117677 -0.000183159 -0.000234351 5 1 0.000110091 -0.000170924 -0.000517038 6 6 -0.005744690 0.008942213 -0.000234015 7 6 -0.005280189 0.008220412 0.003627787 8 1 -0.003546411 0.005520309 -0.002642382 9 1 -0.000117677 0.000183159 -0.000234351 10 1 -0.000110091 0.000170924 -0.000517038 ------------------------------------------------------------------- Cartesian Forces: Max 0.008942213 RMS 0.004258950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027380948 RMS 0.006142658 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= -4.98D-03 DEPred=-6.86D-03 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3371D-01 Trust test= 7.26D-01 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01772 0.01772 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15637 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.19718 0.22000 Eigenvalues --- 0.33302 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.46342 0.60481 0.61753 RFO step: Lambda=-1.60491204D-03 EMin= 2.36824124D-03 Quartic linear search produced a step of -0.22130. Iteration 1 RMS(Cart)= 0.05945988 RMS(Int)= 0.00066412 Iteration 2 RMS(Cart)= 0.00079076 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.55D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51585 0.00811 -0.00226 0.01423 0.01196 2.52781 R2 2.07480 0.00502 0.00014 0.01124 0.01138 2.08618 R3 2.70638 0.02738 0.04510 -0.01061 0.03449 2.74087 R4 2.07486 0.00023 0.00012 0.00029 0.00042 2.07528 R5 2.07576 -0.00056 -0.00008 -0.00113 -0.00121 2.07455 R6 2.51585 0.00811 -0.00226 0.01423 0.01196 2.52781 R7 2.07480 0.00502 0.00014 0.01124 0.01138 2.08618 R8 2.07486 0.00023 0.00012 0.00029 0.00042 2.07528 R9 2.07576 -0.00056 -0.00008 -0.00113 -0.00121 2.07455 A1 2.13736 -0.00931 0.00099 -0.04105 -0.04006 2.09730 A2 2.16781 0.00828 -0.00576 0.04055 0.03479 2.20260 A3 1.97802 0.00102 0.00477 0.00050 0.00527 1.98328 A4 2.13109 -0.00031 0.00237 -0.00662 -0.00425 2.12685 A5 2.15444 0.00014 -0.00279 0.00675 0.00396 2.15840 A6 1.99765 0.00016 0.00042 -0.00013 0.00029 1.99794 A7 2.16781 0.00828 -0.00576 0.04055 0.03479 2.20260 A8 1.97802 0.00102 0.00477 0.00050 0.00527 1.98328 A9 2.13736 -0.00931 0.00099 -0.04105 -0.04006 2.09730 A10 2.13109 -0.00031 0.00237 -0.00662 -0.00425 2.12685 A11 2.15444 0.00014 -0.00279 0.00675 0.00396 2.15840 A12 1.99765 0.00016 0.00042 -0.00013 0.00029 1.99794 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14158 D3 -3.14159 0.00000 0.00000 -0.00003 -0.00002 3.14157 D4 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D5 0.00002 0.00000 -0.00001 0.00005 0.00005 0.00007 D6 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D7 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D8 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D9 -3.14159 0.00000 0.00000 -0.00003 -0.00002 3.14157 D10 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D12 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.027381 0.000015 NO RMS Force 0.006143 0.000010 NO Maximum Displacement 0.144056 0.000060 NO RMS Displacement 0.059448 0.000040 NO Predicted change in Energy=-1.349695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301006 -0.002950 0.034427 2 6 0 0.727977 -0.667654 1.113872 3 1 0 0.540213 -0.375298 -0.976938 4 1 0 1.319829 -1.588972 1.030761 5 1 0 0.523726 -0.349747 2.144597 6 6 0 -0.482930 1.217344 0.034427 7 6 0 -0.909901 1.882048 1.113872 8 1 0 -0.722137 1.589692 -0.976938 9 1 0 -1.501753 2.803366 1.030761 10 1 0 -0.705650 1.564141 2.144597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337661 0.000000 3 H 1.103957 2.119484 0.000000 4 H 2.132169 1.098191 2.472177 0.000000 5 H 2.150044 1.097805 3.121683 1.846642 0.000000 6 C 1.450405 2.486909 2.146204 3.481096 2.814596 7 C 2.486909 3.030449 3.401460 4.126328 2.845802 8 H 2.146204 3.401460 2.335533 4.278362 3.880410 9 H 3.481096 4.126328 4.278362 5.220532 3.909644 10 H 2.814596 2.845802 3.880410 3.909644 2.274716 6 7 8 9 10 6 C 0.000000 7 C 1.337661 0.000000 8 H 1.103957 2.119484 0.000000 9 H 2.132169 1.098191 2.472177 0.000000 10 H 2.150044 1.097805 3.121683 1.846642 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000012 0.725202 0.571454 2 6 0 -0.000012 1.515225 -0.507991 3 1 0 0.000024 1.167767 1.582819 4 1 0 -0.000008 2.610266 -0.424880 5 1 0 -0.000037 1.137358 -1.538716 6 6 0 -0.000012 -0.725202 0.571454 7 6 0 0.000012 -1.515225 -0.507991 8 1 0 -0.000024 -1.167767 1.582819 9 1 0 0.000008 -2.610266 -0.424880 10 1 0 0.000037 -1.137358 -1.538716 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8780350 5.8214332 4.5521538 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9103770675 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=8.65D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489208844303E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-09 -V/T= 1.0037 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 0.000127541 -0.000205026 0.004597775 2 6 -0.001177637 0.001834364 -0.003025904 3 1 0.000935675 -0.001454876 -0.000340804 4 1 -0.000127283 0.000198598 -0.000466971 5 1 -0.000571805 0.000890126 -0.000764096 6 6 -0.000127541 0.000205026 0.004597775 7 6 0.001177637 -0.001834364 -0.003025904 8 1 -0.000935675 0.001454876 -0.000340804 9 1 0.000127283 -0.000198598 -0.000466971 10 1 0.000571805 -0.000890126 -0.000764096 ------------------------------------------------------------------- Cartesian Forces: Max 0.004597775 RMS 0.001636883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005486787 RMS 0.001745634 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= -1.09D-03 DEPred=-1.35D-03 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 8.4853D-01 2.5966D-01 Trust test= 8.07D-01 RLast= 8.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01735 0.01735 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16189 0.22000 0.22024 Eigenvalues --- 0.33013 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33881 0.48232 0.60481 0.76686 RFO step: Lambda=-1.99544583D-04 EMin= 2.36824123D-03 Quartic linear search produced a step of -0.11608. Iteration 1 RMS(Cart)= 0.01707507 RMS(Int)= 0.00008549 Iteration 2 RMS(Cart)= 0.00010073 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.61D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52781 -0.00549 -0.00139 -0.00551 -0.00690 2.52092 R2 2.08618 0.00101 -0.00132 0.00442 0.00310 2.08927 R3 2.74087 -0.00150 -0.00400 0.00426 0.00025 2.74112 R4 2.07528 -0.00020 -0.00005 -0.00041 -0.00046 2.07482 R5 2.07455 -0.00035 0.00014 -0.00108 -0.00094 2.07361 R6 2.52781 -0.00549 -0.00139 -0.00551 -0.00690 2.52092 R7 2.08618 0.00101 -0.00132 0.00442 0.00310 2.08927 R8 2.07528 -0.00020 -0.00005 -0.00041 -0.00046 2.07482 R9 2.07455 -0.00035 0.00014 -0.00108 -0.00094 2.07361 A1 2.09730 -0.00023 0.00465 -0.00938 -0.00473 2.09257 A2 2.20260 -0.00256 -0.00404 -0.00439 -0.00843 2.19417 A3 1.98328 0.00279 -0.00061 0.01377 0.01316 1.99645 A4 2.12685 0.00020 0.00049 0.00060 0.00110 2.12794 A5 2.15840 -0.00140 -0.00046 -0.00693 -0.00739 2.15101 A6 1.99794 0.00120 -0.00003 0.00633 0.00629 2.00423 A7 2.20260 -0.00256 -0.00404 -0.00439 -0.00843 2.19417 A8 1.98328 0.00279 -0.00061 0.01377 0.01316 1.99645 A9 2.09730 -0.00023 0.00465 -0.00938 -0.00473 2.09257 A10 2.12685 0.00020 0.00049 0.00060 0.00110 2.12794 A11 2.15840 -0.00140 -0.00046 -0.00693 -0.00739 2.15101 A12 1.99794 0.00120 -0.00003 0.00633 0.00629 2.00423 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D3 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D4 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D5 0.00007 0.00000 -0.00001 -0.00006 -0.00007 0.00000 D6 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D7 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D8 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D9 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.005487 0.000015 NO RMS Force 0.001746 0.000010 NO Maximum Displacement 0.043388 0.000060 NO RMS Displacement 0.017070 0.000040 NO Predicted change in Energy=-1.183776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301027 -0.003016 0.030570 2 6 0 0.721928 -0.658236 1.113676 3 1 0 0.547779 -0.387099 -0.976375 4 1 0 1.314051 -1.579973 1.041019 5 1 0 0.509001 -0.326787 2.137830 6 6 0 -0.482951 1.217410 0.030570 7 6 0 -0.903852 1.872630 1.113676 8 1 0 -0.729703 1.601493 -0.976375 9 1 0 -1.495975 2.794368 1.041019 10 1 0 -0.690925 1.541181 2.137830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334012 0.000000 3 H 1.105597 2.114747 0.000000 4 H 2.129324 1.097947 2.465766 0.000000 5 H 2.142108 1.097310 3.115030 1.849750 0.000000 6 C 1.450539 2.478488 2.156569 3.474993 2.794469 7 C 2.478488 3.008063 3.403222 4.104247 2.807576 8 H 2.156569 3.403222 2.363568 4.285853 3.866642 9 H 3.474993 4.104247 4.285853 5.199144 3.868401 10 H 2.794469 2.807576 3.866642 3.868401 2.220164 6 7 8 9 10 6 C 0.000000 7 C 1.334012 0.000000 8 H 1.105597 2.114747 0.000000 9 H 2.129324 1.097947 2.465766 0.000000 10 H 2.142108 1.097310 3.115030 1.849750 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 0.725269 0.573960 2 6 0 0.000001 1.504032 -0.509146 3 1 0 0.000021 1.181784 1.580905 4 1 0 0.000015 2.599572 -0.436489 5 1 0 -0.000008 1.110082 -1.533300 6 6 0 -0.000001 -0.725269 0.573960 7 6 0 -0.000001 -1.504032 -0.509146 8 1 0 -0.000021 -1.181784 1.580905 9 1 0 -0.000015 -2.599572 -0.436489 10 1 0 0.000008 -1.110082 -1.533300 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8169512 5.8877765 4.5896576 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0041439198 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=1.58D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488022412732E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-09 -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 -0.000823308 0.001285790 -0.001210560 2 6 0.000537175 -0.000835929 0.000876706 3 1 0.000023097 -0.000037141 0.000224954 4 1 -0.000028734 0.000044107 -0.000069600 5 1 -0.000138147 0.000214678 0.000178500 6 6 0.000823308 -0.001285790 -0.001210560 7 6 -0.000537175 0.000835929 0.000876706 8 1 -0.000023097 0.000037141 0.000224954 9 1 0.000028734 -0.000044107 -0.000069600 10 1 0.000138147 -0.000214678 0.000178500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285790 RMS 0.000616964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200535 RMS 0.000354329 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= -1.19D-04 DEPred=-1.18D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.6995D-02 Trust test= 1.00D+00 RLast= 2.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01723 0.01723 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11814 0.15751 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.20015 0.22000 Eigenvalues --- 0.32903 0.33866 0.33875 0.33875 0.33875 Eigenvalues --- 0.34016 0.53663 0.60481 0.82683 RFO step: Lambda=-9.29216060D-06 EMin= 2.36824108D-03 Quartic linear search produced a step of -0.00705. Iteration 1 RMS(Cart)= 0.00219544 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.12D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52092 0.00120 0.00005 0.00180 0.00185 2.52277 R2 2.08927 -0.00019 -0.00002 -0.00015 -0.00017 2.08911 R3 2.74112 -0.00080 0.00000 -0.00205 -0.00205 2.73907 R4 2.07482 -0.00005 0.00000 -0.00016 -0.00016 2.07466 R5 2.07361 0.00026 0.00001 0.00068 0.00069 2.07430 R6 2.52092 0.00120 0.00005 0.00180 0.00185 2.52277 R7 2.08927 -0.00019 -0.00002 -0.00015 -0.00017 2.08911 R8 2.07482 -0.00005 0.00000 -0.00016 -0.00016 2.07466 R9 2.07361 0.00026 0.00001 0.00068 0.00069 2.07430 A1 2.09257 -0.00001 0.00003 -0.00133 -0.00130 2.09128 A2 2.19417 -0.00026 0.00006 -0.00101 -0.00095 2.19321 A3 1.99645 0.00027 -0.00009 0.00234 0.00225 1.99870 A4 2.12794 0.00002 -0.00001 0.00011 0.00010 2.12805 A5 2.15101 -0.00019 0.00005 -0.00155 -0.00149 2.14952 A6 2.00423 0.00017 -0.00004 0.00144 0.00139 2.00562 A7 2.19417 -0.00026 0.00006 -0.00101 -0.00095 2.19321 A8 1.99645 0.00027 -0.00009 0.00234 0.00225 1.99870 A9 2.09257 -0.00001 0.00003 -0.00133 -0.00130 2.09128 A10 2.12794 0.00002 -0.00001 0.00011 0.00010 2.12805 A11 2.15101 -0.00019 0.00005 -0.00155 -0.00149 2.14952 A12 2.00423 0.00017 -0.00004 0.00144 0.00139 2.00562 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D3 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.001201 0.000015 NO RMS Force 0.000354 0.000010 NO Maximum Displacement 0.005786 0.000060 NO RMS Displacement 0.002196 0.000040 NO Predicted change in Energy=-4.648458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300742 -0.002555 0.029318 2 6 0 0.721391 -0.657389 1.113962 3 1 0 0.548685 -0.388522 -0.976516 4 1 0 1.313502 -1.579126 1.042468 5 1 0 0.507034 -0.323725 2.137488 6 6 0 -0.482666 1.216949 0.029318 7 6 0 -0.903316 1.871783 1.113962 8 1 0 -0.730609 1.602916 -0.976516 9 1 0 -1.495426 2.793521 1.042468 10 1 0 -0.688959 1.538119 2.137488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.105508 2.114762 0.000000 4 H 2.130195 1.097864 2.465518 0.000000 5 H 2.142449 1.097673 3.114957 1.850809 0.000000 6 C 1.449455 2.477772 2.157064 3.474296 2.792412 7 C 2.477772 3.006058 3.404025 4.102215 2.803025 8 H 2.157064 3.404025 2.366943 4.287199 3.865324 9 H 3.474296 4.102215 4.287199 5.197126 3.863436 10 H 2.792412 2.803025 3.865324 3.863436 2.212886 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114762 0.000000 9 H 2.130195 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000004 0.724728 0.574890 2 6 0 -0.000004 1.503029 -0.509754 3 1 0 0.000005 1.183471 1.580724 4 1 0 -0.000008 2.598563 -0.438260 5 1 0 -0.000016 1.106443 -1.533280 6 6 0 -0.000004 -0.724728 0.574890 7 6 0 0.000004 -1.503029 -0.509754 8 1 0 -0.000005 -1.183471 1.580724 9 1 0 0.000008 -2.598563 -0.438260 10 1 0 0.000016 -1.106443 -1.533280 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807769 5.8953317 4.5924829 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0065034901 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=1.11D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487973411555E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-09 -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 0.000027885 -0.000046116 -0.000199684 2 6 0.000080173 -0.000125697 0.000127545 3 1 -0.000035885 0.000056727 0.000144583 4 1 -0.000049742 0.000078092 -0.000039351 5 1 -0.000016057 0.000025507 -0.000033094 6 6 -0.000027885 0.000046116 -0.000199684 7 6 -0.000080173 0.000125697 0.000127545 8 1 0.000035885 -0.000056727 0.000144583 9 1 0.000049742 -0.000078092 -0.000039351 10 1 0.000016057 -0.000025507 -0.000033094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199684 RMS 0.000088997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159401 RMS 0.000051060 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= -4.90D-06 DEPred=-4.65D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-03 DXNew= 8.4853D-01 1.7948D-02 Trust test= 1.05D+00 RLast= 5.98D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01720 0.01720 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11773 0.15376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16188 0.19797 0.22000 Eigenvalues --- 0.33511 0.33652 0.33875 0.33875 0.33875 Eigenvalues --- 0.34674 0.53232 0.60481 0.81843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.58900870D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05679 -0.05679 Iteration 1 RMS(Cart)= 0.00025382 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.80D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52277 0.00006 0.00011 0.00002 0.00013 2.52290 R2 2.08911 -0.00016 -0.00001 -0.00049 -0.00050 2.08861 R3 2.73907 0.00001 -0.00012 0.00016 0.00004 2.73911 R4 2.07466 -0.00009 -0.00001 -0.00028 -0.00028 2.07438 R5 2.07430 -0.00002 0.00004 -0.00009 -0.00005 2.07425 R6 2.52277 0.00006 0.00011 0.00002 0.00013 2.52290 R7 2.08911 -0.00016 -0.00001 -0.00049 -0.00050 2.08861 R8 2.07466 -0.00009 -0.00001 -0.00028 -0.00028 2.07438 R9 2.07430 -0.00002 0.00004 -0.00009 -0.00005 2.07425 A1 2.09128 0.00001 -0.00007 0.00007 0.00000 2.09128 A2 2.19321 -0.00001 -0.00005 -0.00006 -0.00012 2.19310 A3 1.99870 0.00000 0.00013 -0.00001 0.00012 1.99881 A4 2.12805 -0.00003 0.00001 -0.00022 -0.00022 2.12783 A5 2.14952 -0.00002 -0.00008 -0.00014 -0.00022 2.14929 A6 2.00562 0.00006 0.00008 0.00036 0.00044 2.00606 A7 2.19321 -0.00001 -0.00005 -0.00006 -0.00012 2.19310 A8 1.99870 0.00000 0.00013 -0.00001 0.00012 1.99881 A9 2.09128 0.00001 -0.00007 0.00007 0.00000 2.09128 A10 2.12805 -0.00003 0.00001 -0.00022 -0.00022 2.12783 A11 2.14952 -0.00002 -0.00008 -0.00014 -0.00022 2.14929 A12 2.00562 0.00006 0.00008 0.00036 0.00044 2.00606 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D3 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D6 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D8 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 D9 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.000159 0.000015 NO RMS Force 0.000051 0.000010 NO Maximum Displacement 0.000659 0.000060 NO RMS Displacement 0.000254 0.000040 NO Predicted change in Energy=-1.540858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300742 -0.002568 0.029225 2 6 0 0.721344 -0.657328 1.114014 3 1 0 0.548700 -0.388534 -0.976317 4 1 0 1.313379 -1.578927 1.042416 5 1 0 0.506810 -0.323376 2.137382 6 6 0 -0.482666 1.216963 0.029225 7 6 0 -0.903268 1.871723 1.114014 8 1 0 -0.730624 1.602928 -0.976317 9 1 0 -1.495303 2.793322 1.042416 10 1 0 -0.688734 1.537771 2.137382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335059 0.000000 3 H 1.105245 2.114602 0.000000 4 H 2.130000 1.097714 2.465168 0.000000 5 H 2.142361 1.097648 3.114663 1.850922 0.000000 6 C 1.449477 2.477776 2.156954 3.474095 2.792138 7 C 2.477776 3.005905 3.403888 4.101906 2.802510 8 H 2.156954 3.403888 2.366979 4.286891 3.864844 9 H 3.474095 4.101906 4.286891 5.196658 3.862799 10 H 2.792138 2.802510 3.864844 3.862799 2.212057 6 7 8 9 10 6 C 0.000000 7 C 1.335059 0.000000 8 H 1.105245 2.114602 0.000000 9 H 2.130000 1.097714 2.465168 0.000000 10 H 2.142361 1.097648 3.114663 1.850922 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000002 0.724739 0.574969 2 6 0 -0.000002 1.502952 -0.509820 3 1 0 0.000019 1.183490 1.580511 4 1 0 0.000012 2.598329 -0.438222 5 1 0 -0.000009 1.106028 -1.533188 6 6 0 -0.000002 -0.724739 0.574969 7 6 0 0.000002 -1.502952 -0.509820 8 1 0 -0.000019 -1.183490 1.580511 9 1 0 -0.000012 -2.598329 -0.438222 10 1 0 0.000009 -1.106028 -1.533188 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7792487 5.8959751 4.5927987 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0081359934 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=1.57D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971815688E-01 A.U. after 8 cycles NFock= 7 Conv=0.94D-09 -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 0.000006776 -0.000007981 -0.000001927 2 6 0.000003339 -0.000004194 0.000037952 3 1 -0.000002272 0.000002718 -0.000011160 4 1 0.000003167 -0.000005623 -0.000015073 5 1 -0.000004245 0.000006065 -0.000009791 6 6 -0.000006776 0.000007981 -0.000001927 7 6 -0.000003339 0.000004194 0.000037952 8 1 0.000002272 -0.000002718 -0.000011160 9 1 -0.000003167 0.000005623 -0.000015073 10 1 0.000004245 -0.000006065 -0.000009791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037952 RMS 0.000011942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017326 RMS 0.000008017 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= -1.60D-07 DEPred=-1.54D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.15D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01720 0.01721 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11458 0.13839 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.20559 0.22000 Eigenvalues --- 0.33560 0.33875 0.33875 0.33875 0.34109 Eigenvalues --- 0.37207 0.52768 0.60481 0.81854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.47976927D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03589 -0.03531 -0.00058 Iteration 1 RMS(Cart)= 0.00004872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.10D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52290 0.00001 0.00001 0.00002 0.00002 2.52292 R2 2.08861 0.00001 -0.00002 0.00003 0.00001 2.08862 R3 2.73911 0.00001 0.00000 0.00002 0.00002 2.73914 R4 2.07438 0.00001 -0.00001 0.00002 0.00001 2.07439 R5 2.07425 -0.00001 0.00000 -0.00002 -0.00002 2.07423 R6 2.52290 0.00001 0.00001 0.00002 0.00002 2.52292 R7 2.08861 0.00001 -0.00002 0.00003 0.00001 2.08862 R8 2.07438 0.00001 -0.00001 0.00002 0.00001 2.07439 R9 2.07425 -0.00001 0.00000 -0.00002 -0.00002 2.07423 A1 2.09128 0.00001 0.00000 0.00004 0.00004 2.09132 A2 2.19310 0.00000 0.00000 0.00001 0.00001 2.19311 A3 1.99881 -0.00001 0.00001 -0.00006 -0.00005 1.99876 A4 2.12783 -0.00001 -0.00001 -0.00008 -0.00009 2.12774 A5 2.14929 0.00000 -0.00001 -0.00003 -0.00004 2.14926 A6 2.00606 0.00002 0.00002 0.00011 0.00013 2.00619 A7 2.19310 0.00000 0.00000 0.00001 0.00001 2.19311 A8 1.99881 -0.00001 0.00001 -0.00006 -0.00005 1.99876 A9 2.09128 0.00001 0.00000 0.00004 0.00004 2.09132 A10 2.12783 -0.00001 -0.00001 -0.00008 -0.00009 2.12774 A11 2.14929 0.00000 -0.00001 -0.00003 -0.00004 2.14926 A12 2.00606 0.00002 0.00002 0.00011 0.00013 2.00619 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D3 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D9 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000142 0.000060 NO RMS Displacement 0.000049 0.000040 NO Predicted change in Energy=-5.239520D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300752 -0.002569 0.029255 2 6 0 0.721362 -0.657344 1.114047 3 1 0 0.548673 -0.388498 -0.976317 4 1 0 1.313388 -1.578948 1.042341 5 1 0 0.506805 -0.323373 2.137393 6 6 0 -0.482676 1.216963 0.029255 7 6 0 -0.903286 1.871738 1.114047 8 1 0 -0.730597 1.602892 -0.976317 9 1 0 -1.495312 2.793342 1.042341 10 1 0 -0.688729 1.537767 2.137393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335072 0.000000 3 H 1.105251 2.114644 0.000000 4 H 2.129964 1.097721 2.465145 0.000000 5 H 2.142340 1.097637 3.114672 1.850995 0.000000 6 C 1.449489 2.477803 2.156933 3.474091 2.792124 7 C 2.477803 3.005949 3.403891 4.101953 2.802518 8 H 2.156933 3.403891 2.366890 4.286836 3.864822 9 H 3.474091 4.101953 4.286836 5.196702 3.862839 10 H 2.792124 2.802518 3.864822 3.862839 2.212046 6 7 8 9 10 6 C 0.000000 7 C 1.335072 0.000000 8 H 1.105251 2.114644 0.000000 9 H 2.129964 1.097721 2.465145 0.000000 10 H 2.142340 1.097637 3.114672 1.850995 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000005 0.724744 0.574960 2 6 0 -0.000005 1.502975 -0.509832 3 1 0 0.000008 1.183445 1.580532 4 1 0 -0.000008 2.598351 -0.438126 5 1 0 -0.000019 1.106023 -1.533178 6 6 0 -0.000005 -0.724744 0.574960 7 6 0 0.000005 -1.502975 -0.509832 8 1 0 -0.000008 -1.183445 1.580532 9 1 0 0.000008 -2.598351 -0.438126 10 1 0 0.000019 -1.106023 -1.533178 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7792828 5.8958511 4.5927251 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079549327 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 4 Cut=1.00D-07 Err=6.62D-07 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971749956E-01 A.U. after 8 cycles NFock= 7 Conv=0.18D-09 -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 0.000000878 -0.000003722 0.000006328 2 6 -0.000001568 0.000001443 0.000005767 3 1 0.000000224 0.000000421 -0.000004484 4 1 0.000001203 -0.000001210 -0.000004591 5 1 -0.000000821 0.000001798 -0.000003019 6 6 -0.000000878 0.000003722 0.000006328 7 6 0.000001568 -0.000001443 0.000005767 8 1 -0.000000224 -0.000000421 -0.000004484 9 1 -0.000001203 0.000001210 -0.000004591 10 1 0.000000821 -0.000001798 -0.000003019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006328 RMS 0.000003160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005109 RMS 0.000002393 Search for a local minimum. Step number 7 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 7 DE= -6.57D-09 DEPred=-5.24D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.63D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01720 0.01738 0.03069 0.03069 Eigenvalues --- 0.03069 0.03085 0.09907 0.12278 0.15799 Eigenvalues --- 0.16000 0.16000 0.16000 0.20027 0.22000 Eigenvalues --- 0.33608 0.33825 0.33875 0.33875 0.33875 Eigenvalues --- 0.37077 0.52623 0.60481 0.85284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.82878324D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.36202 -0.36823 0.00323 0.00298 Iteration 1 RMS(Cart)= 0.00003130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.19D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R2 2.08862 0.00000 0.00001 0.00000 0.00001 2.08863 R3 2.73914 0.00000 0.00001 -0.00001 0.00000 2.73914 R4 2.07439 0.00000 0.00001 0.00000 0.00001 2.07440 R5 2.07423 0.00000 -0.00001 0.00000 -0.00001 2.07422 R6 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R7 2.08862 0.00000 0.00001 0.00000 0.00001 2.08863 R8 2.07439 0.00000 0.00001 0.00000 0.00001 2.07440 R9 2.07423 0.00000 -0.00001 0.00000 -0.00001 2.07422 A1 2.09132 0.00000 0.00002 -0.00001 0.00001 2.09133 A2 2.19311 0.00000 0.00001 0.00001 0.00001 2.19312 A3 1.99876 0.00000 -0.00003 0.00000 -0.00003 1.99874 A4 2.12774 0.00000 -0.00003 -0.00001 -0.00004 2.12770 A5 2.14926 0.00000 -0.00001 0.00000 -0.00001 2.14924 A6 2.00619 0.00001 0.00004 0.00001 0.00005 2.00625 A7 2.19311 0.00000 0.00001 0.00001 0.00001 2.19312 A8 1.99876 0.00000 -0.00003 0.00000 -0.00003 1.99874 A9 2.09132 0.00000 0.00002 -0.00001 0.00001 2.09133 A10 2.12774 0.00000 -0.00003 -0.00001 -0.00004 2.12770 A11 2.14926 0.00000 -0.00001 0.00000 -0.00001 2.14924 A12 2.00619 0.00001 0.00004 0.00001 0.00005 2.00625 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00001 -0.00003 -0.00003 3.14158 D3 3.14158 0.00000 -0.00001 0.00004 0.00003 -3.14157 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 D6 -3.14158 0.00000 0.00000 0.00002 0.00001 -3.14157 D7 -3.14158 0.00000 0.00000 0.00002 0.00001 -3.14157 D8 0.00000 0.00000 -0.00001 0.00005 0.00004 0.00004 D9 3.14158 0.00000 -0.00001 0.00004 0.00003 -3.14157 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14158 0.00000 0.00001 -0.00003 -0.00003 3.14158 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000091 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-6.955843D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300744 -0.002574 0.029278 2 6 0 0.721362 -0.657361 1.114059 3 1 0 0.548667 -0.388476 -0.976311 4 1 0 1.313399 -1.578957 1.042293 5 1 0 0.506815 -0.323388 2.137401 6 6 0 -0.482669 1.216969 0.029278 7 6 0 -0.903286 1.871755 1.114059 8 1 0 -0.730591 1.602870 -0.976311 9 1 0 -1.495323 2.793351 1.042293 10 1 0 -0.688739 1.537782 2.137401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.105258 2.114656 0.000000 4 H 2.129942 1.097724 2.465121 0.000000 5 H 2.142328 1.097632 3.114673 1.851025 0.000000 6 C 1.449490 2.477811 2.156922 3.474084 2.792124 7 C 2.477811 3.005978 3.403888 4.101982 2.802546 8 H 2.156922 3.403888 2.366846 4.286803 3.864821 9 H 3.474084 4.101982 4.286803 5.196730 3.862885 10 H 2.792124 2.802546 3.864821 3.862885 2.212081 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 1.105258 2.114656 0.000000 9 H 2.129942 1.097724 2.465121 0.000000 10 H 2.142328 1.097632 3.114673 1.851025 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000005 0.724745 0.574949 2 6 0 0.000005 1.502989 -0.509832 3 1 0 0.000030 1.183423 1.580538 4 1 0 0.000028 2.598365 -0.438066 5 1 0 -0.000006 1.106041 -1.533174 6 6 0 -0.000005 -0.724745 0.574949 7 6 0 -0.000005 -1.502989 -0.509832 8 1 0 -0.000030 -1.183423 1.580538 9 1 0 -0.000028 -2.598365 -0.438066 10 1 0 0.000006 -1.106041 -1.533174 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7796264 5.8957698 4.5926926 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079114166 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 4 Cut=1.00D-07 Err=8.20D-07 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971743713E-01 A.U. after 8 cycles NFock= 7 Conv=0.30D-09 -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 0.000001923 0.000000711 0.000000640 2 6 0.000000506 0.000000782 -0.000000690 3 1 -0.000000473 -0.000000460 -0.000000184 4 1 -0.000000445 -0.000000351 0.000000163 5 1 -0.000000358 -0.000000272 0.000000071 6 6 -0.000001923 -0.000000711 0.000000640 7 6 -0.000000506 -0.000000782 -0.000000690 8 1 0.000000473 0.000000460 -0.000000184 9 1 0.000000445 0.000000351 0.000000163 10 1 0.000000358 0.000000272 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000819 RMS 0.000000354 Search for a local minimum. Step number 8 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 7 8 DE= -6.24D-10 DEPred=-6.96D-10 R= 8.97D-01 Trust test= 8.97D-01 RLast= 1.32D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01720 0.01854 0.03069 0.03069 Eigenvalues --- 0.03069 0.03219 0.09639 0.12209 0.15799 Eigenvalues --- 0.16000 0.16000 0.16000 0.19880 0.22000 Eigenvalues --- 0.33552 0.33853 0.33875 0.33875 0.33875 Eigenvalues --- 0.36130 0.52656 0.60481 0.82703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.06573700D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.64644 0.49284 -0.14350 0.00303 0.00121 Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.86D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R2 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 R3 2.73914 0.00000 0.00000 0.00000 0.00000 2.73914 R4 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 R5 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 R6 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R7 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 R8 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 R9 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A1 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A2 2.19312 0.00000 0.00000 0.00000 0.00000 2.19312 A3 1.99874 0.00000 0.00000 0.00000 0.00000 1.99874 A4 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A5 2.14924 0.00000 0.00000 0.00000 0.00000 2.14924 A6 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A7 2.19312 0.00000 0.00000 0.00000 0.00000 2.19312 A8 1.99874 0.00000 0.00000 0.00000 0.00000 1.99874 A9 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A10 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A11 2.14924 0.00000 0.00000 0.00000 0.00000 2.14924 A12 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14159 D3 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 D6 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D7 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D8 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00002 D9 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000011 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-5.692897D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1053 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0976 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8245 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.6564 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.5191 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.908 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.1426 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9495 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.6564 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.5191 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8245 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.908 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1426 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9495 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -180.0009 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 180.001 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0005 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -179.9985 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.9985 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0025 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 180.001 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 0.0002 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -0.0001 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -180.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300744 -0.002574 0.029278 2 6 0 0.721362 -0.657361 1.114059 3 1 0 0.548667 -0.388476 -0.976311 4 1 0 1.313399 -1.578957 1.042293 5 1 0 0.506815 -0.323388 2.137401 6 6 0 -0.482669 1.216969 0.029278 7 6 0 -0.903286 1.871755 1.114059 8 1 0 -0.730591 1.602870 -0.976311 9 1 0 -1.495323 2.793351 1.042293 10 1 0 -0.688739 1.537782 2.137401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.105258 2.114656 0.000000 4 H 2.129942 1.097724 2.465121 0.000000 5 H 2.142328 1.097632 3.114673 1.851025 0.000000 6 C 1.449490 2.477811 2.156922 3.474084 2.792124 7 C 2.477811 3.005978 3.403888 4.101982 2.802546 8 H 2.156922 3.403888 2.366846 4.286803 3.864821 9 H 3.474084 4.101982 4.286803 5.196730 3.862885 10 H 2.792124 2.802546 3.864821 3.862885 2.212081 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 1.105258 2.114656 0.000000 9 H 2.129942 1.097724 2.465121 0.000000 10 H 2.142328 1.097632 3.114673 1.851025 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000005 0.724745 0.574949 2 6 0 0.000005 1.502989 -0.509832 3 1 0 0.000030 1.183423 1.580538 4 1 0 0.000028 2.598365 -0.438066 5 1 0 -0.000006 1.106041 -1.533174 6 6 0 -0.000005 -0.724745 0.574949 7 6 0 -0.000005 -1.502989 -0.509832 8 1 0 -0.000030 -1.183423 1.580538 9 1 0 -0.000028 -2.598365 -0.438066 10 1 0 0.000006 -1.106041 -1.533174 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7796264 5.8957698 4.5926926 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32734 -1.12530 -0.88833 -0.70105 -0.61967 Alpha occ. eigenvalues -- -0.55139 -0.51392 -0.44832 -0.44170 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21074 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136324 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207989 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880335 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887334 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136324 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.207989 0.000000 0.000000 0.000000 8 H 0.000000 0.880335 0.000000 0.000000 9 H 0.000000 0.000000 0.887334 0.000000 10 H 0.000000 0.000000 0.000000 0.888018 Mulliken charges: 1 1 C -0.136324 2 C -0.207989 3 H 0.119665 4 H 0.112666 5 H 0.111982 6 C -0.136324 7 C -0.207989 8 H 0.119665 9 H 0.112666 10 H 0.111982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016660 2 C 0.016660 6 C -0.016660 7 C 0.016660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0415 Tot= 0.0415 N-N= 7.000791141660D+01 E-N=-1.117224122538D+02 KE=-1.339904006011D+01 Symmetry A KE=-7.520858972110D+00 Symmetry B KE=-5.878181088001D+00 1\1\GINC-CX1-15-34-2\FOpt\RAM1\ZDO\C4H6\SCAN-USER-1\05-Feb-2014\0\\# o pt=tight am1 geom=connectivity int=ultrafine scf=conver=9\\Title Card Required\\0,1\C,0.3007443797,-0.0025743592,0.0292779203\C,0.7213617907 ,-0.657360699,1.114058807\H,0.5486670733,-0.3884755506,-0.9763108444\H ,1.3133990599,-1.5789570603,1.0422930848\H,0.5068146715,-0.3233881284, 2.1374007823\C,-0.4826685297,1.2169685992,0.0292779203\C,-0.9032859407 ,1.871754939,1.114058807\H,-0.7305912233,1.6028697906,-0.9763108444\H, -1.4953232099,2.7933513003,1.0422930848\H,-0.6887388215,1.5377823684,2 .1374007823\\Version=ES64L-G09RevD.01\State=1-A\HF=0.0487972\RMSD=2.99 6e-10\RMSF=6.822e-07\Dipole=0.,0.,0.0163229\PG=C02 [X(C4H6)]\\@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 33.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 5 09:07:50 2014.