Entering Link 1 = C:\G09W\l1.exe PID= 4472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Diels Alder\RSG_cButadiene_Opt_AM1_MOs.chk ----------------------------------- # opt=calcall am1 geom=connectivity ----------------------------------- 1/10=4,14=-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=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---------------------- cis-bitadiene_Opt_631G ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.24822 -0.69194 0.55493 H -0.62649 -1.05749 1.51023 C 0.24822 0.69194 0.55493 H 0.62649 1.05749 1.51023 C 0.24822 1.52456 -0.49393 H -0.16515 1.23341 -1.45647 H 0.65219 2.53007 -0.4198 C -0.24822 -1.52456 -0.49393 H 0.16515 -1.23341 -1.45647 H -0.65219 -2.53007 -0.4198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4702 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3392 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3392 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0862 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.6348 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5335 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 125.8191 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 115.6348 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 125.8191 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.5335 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 121.7959 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 121.475 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 116.7254 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 121.7959 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 121.475 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.7254 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 27.3723 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -151.3089 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -151.3089 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 30.0099 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -176.6834 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 2.5999 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 1.9632 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -178.7535 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 1.9632 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -178.7535 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -176.6834 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 2.5999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.248215 -0.691939 0.554935 2 1 0 -0.626493 -1.057490 1.510228 3 6 0 0.248215 0.691939 0.554935 4 1 0 0.626493 1.057490 1.510228 5 6 0 0.248215 1.524556 -0.493927 6 1 0 -0.165145 1.233414 -1.456473 7 1 0 0.652192 2.530070 -0.419801 8 6 0 -0.248215 -1.524556 -0.493927 9 1 0 0.165145 -1.233414 -1.456473 10 1 0 -0.652192 -2.530070 -0.419801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090554 0.000000 3 C 1.470225 2.176741 0.000000 4 H 2.176741 2.458275 1.090554 0.000000 5 C 2.501880 3.383595 1.339164 2.092339 0.000000 6 H 2.785614 3.776559 2.123634 3.075542 1.087256 7 H 3.484563 4.269734 2.119441 2.427790 1.086163 8 C 1.339164 2.092339 2.501880 3.383595 3.089260 9 H 2.123634 3.075542 2.785614 3.776559 2.922292 10 H 2.119441 2.427790 3.484563 4.269734 4.154060 6 7 8 9 10 6 H 0.000000 7 H 1.850418 0.000000 8 C 2.922292 4.154060 0.000000 9 H 2.488841 3.933918 1.087256 0.000000 10 H 3.933918 5.225556 1.086163 1.850418 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 -0.248215 -0.691939 0.554935 2 1 0 -0.626493 -1.057490 1.510228 3 6 0 0.248215 0.691939 0.554935 4 1 0 0.626493 1.057490 1.510228 5 6 0 0.248215 1.524556 -0.493927 6 1 0 -0.165145 1.233414 -1.456473 7 1 0 0.652192 2.530070 -0.419801 8 6 0 -0.248215 -1.524556 -0.493927 9 1 0 0.165145 -1.233414 -1.456473 10 1 0 -0.652192 -2.530070 -0.419801 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4896281 5.6055336 4.5297473 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8472969278 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.505149920174E-01 A.U. after 12 cycles Convg = 0.2641D-08 -V/T = 1.0038 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=801811. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 18 RMS=3.91D-01 Max=3.55D+00 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.18D-02 Max=2.25D-01 LinEq1: Iter= 2 NonCon= 18 RMS=5.08D-03 Max=2.10D-02 LinEq1: Iter= 3 NonCon= 18 RMS=4.28D-04 Max=2.17D-03 LinEq1: Iter= 4 NonCon= 18 RMS=4.56D-05 Max=1.82D-04 LinEq1: Iter= 5 NonCon= 18 RMS=5.13D-06 Max=2.11D-05 LinEq1: Iter= 6 NonCon= 18 RMS=7.50D-07 Max=3.32D-06 LinEq1: Iter= 7 NonCon= 7 RMS=8.80D-08 Max=3.36D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.43D-09 Max=3.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32101 -1.13259 -0.88323 -0.70857 -0.61790 Alpha occ. eigenvalues -- -0.54546 -0.52760 -0.45937 -0.43783 -0.42405 Alpha occ. eigenvalues -- -0.34784 Alpha virt. eigenvalues -- 0.02023 0.07723 0.14448 0.15145 0.15914 Alpha virt. eigenvalues -- 0.17273 0.18627 0.19349 0.20837 0.21092 Alpha virt. eigenvalues -- 0.21739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136838 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880387 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136838 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880387 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208837 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887896 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 0.886043 0.000000 0.000000 0.000000 8 C 0.000000 4.208837 0.000000 0.000000 9 H 0.000000 0.000000 0.887896 0.000000 10 H 0.000000 0.000000 0.000000 0.886043 Mulliken atomic charges: 1 1 C -0.136838 2 H 0.119613 3 C -0.136838 4 H 0.119613 5 C -0.208837 6 H 0.112104 7 H 0.113957 8 C -0.208837 9 H 0.112104 10 H 0.113957 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017225 3 C -0.017225 5 C 0.017225 8 C 0.017225 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.083600 2 H 0.090759 3 C -0.083600 4 H 0.090759 5 C -0.198807 6 H 0.084962 7 H 0.106685 8 C -0.198807 9 H 0.084962 10 H 0.106685 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007160 2 H 0.000000 3 C 0.007160 4 H 0.000000 5 C -0.007160 6 H 0.000000 7 H 0.000000 8 C -0.007160 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0041 Tot= 0.0041 N-N= 6.984729692780D+01 E-N=-1.113781720413D+02 KE=-1.340446012105D+01 Exact polarizability: 11.220 8.470 52.889 0.000 0.000 41.337 Approx polarizability: 7.481 4.931 33.472 0.000 0.000 31.825 Calling FoFJK, ICntrl= 100127 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 0.007343397 0.013355302 -0.011055361 2 1 -0.003402763 0.000612391 0.009704110 3 6 -0.007343397 -0.013355302 -0.011055361 4 1 0.003402763 -0.000612391 0.009704110 5 6 -0.002474344 -0.014262118 0.009658902 6 1 -0.001213259 -0.000740863 -0.007750651 7 1 0.001812932 0.007592402 -0.000557000 8 6 0.002474344 0.014262118 0.009658902 9 1 0.001213259 0.000740863 -0.007750651 10 1 -0.001812932 -0.007592402 -0.000557000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014262118 RMS 0.007688927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022086289 RMS 0.005884826 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00129 0.02024 0.02233 0.02625 0.02745 Eigenvalues --- 0.05101 0.05184 0.09793 0.09885 0.11440 Eigenvalues --- 0.11578 0.12280 0.12333 0.14839 0.15274 Eigenvalues --- 0.37157 0.37162 0.37641 0.38012 0.39364 Eigenvalues --- 0.39396 0.47522 0.80430 0.81452 RFO step: Lambda=-3.26282698D-03 EMin= 1.28630959D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05921536 RMS(Int)= 0.00139262 Iteration 2 RMS(Cart)= 0.00160783 RMS(Int)= 0.00004450 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00004449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004449 ClnCor: largest displacement from symmetrization is 8.74D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06085 0.00948 0.00000 0.02575 0.02575 2.08660 R2 2.77832 -0.02209 0.00000 -0.03893 -0.03893 2.73940 R3 2.53065 -0.00567 0.00000 -0.00867 -0.00867 2.52198 R4 2.06085 0.00948 0.00000 0.02575 0.02575 2.08660 R5 2.53065 -0.00567 0.00000 -0.00867 -0.00867 2.52198 R6 2.05462 0.00752 0.00000 0.01959 0.01959 2.07421 R7 2.05255 0.00766 0.00000 0.02070 0.02070 2.07325 R8 2.05462 0.00752 0.00000 0.01959 0.01959 2.07421 R9 2.05255 0.00766 0.00000 0.02070 0.02070 2.07325 A1 2.01821 -0.00132 0.00000 -0.01486 -0.01488 2.00333 A2 2.06880 0.00679 0.00000 0.03156 0.03155 2.10035 A3 2.19596 -0.00546 0.00000 -0.01650 -0.01652 2.17944 A4 2.01821 -0.00132 0.00000 -0.01486 -0.01488 2.00333 A5 2.19596 -0.00546 0.00000 -0.01650 -0.01652 2.17944 A6 2.06880 0.00679 0.00000 0.03156 0.03155 2.10035 A7 2.12574 0.00173 0.00000 0.01646 0.01646 2.14220 A8 2.12014 0.00053 0.00000 0.01054 0.01053 2.13067 A9 2.03724 -0.00225 0.00000 -0.02693 -0.02694 2.01030 A10 2.12574 0.00173 0.00000 0.01646 0.01646 2.14220 A11 2.12014 0.00053 0.00000 0.01054 0.01053 2.13067 A12 2.03724 -0.00225 0.00000 -0.02693 -0.02694 2.01030 D1 0.47774 -0.00004 0.00000 -0.05148 -0.05161 0.42613 D2 -2.64084 -0.00039 0.00000 -0.06229 -0.06229 -2.70313 D3 -2.64084 -0.00039 0.00000 -0.06229 -0.06229 -2.70313 D4 0.52377 -0.00075 0.00000 -0.07310 -0.07298 0.45080 D5 -3.08371 -0.00130 0.00000 -0.04188 -0.04194 -3.12565 D6 0.04538 -0.00083 0.00000 -0.03547 -0.03554 0.00984 D7 0.03426 -0.00104 0.00000 -0.03136 -0.03130 0.00297 D8 -3.11984 -0.00057 0.00000 -0.02495 -0.02489 3.13846 D9 0.03426 -0.00104 0.00000 -0.03136 -0.03130 0.00297 D10 -3.11984 -0.00057 0.00000 -0.02495 -0.02489 3.13846 D11 -3.08371 -0.00130 0.00000 -0.04188 -0.04194 -3.12565 D12 0.04538 -0.00083 0.00000 -0.03547 -0.03554 0.00984 Item Value Threshold Converged? Maximum Force 0.022086 0.000450 NO RMS Force 0.005885 0.000300 NO Maximum Displacement 0.129836 0.001800 NO RMS Displacement 0.059628 0.001200 NO Predicted change in Energy=-1.688191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238109 -0.684586 0.570525 2 1 0 -0.590374 -1.052102 1.550350 3 6 0 0.238109 0.684586 0.570525 4 1 0 0.590374 1.052102 1.550350 5 6 0 0.257653 1.485677 -0.496697 6 1 0 -0.096439 1.166204 -1.485299 7 1 0 0.626245 2.517673 -0.443917 8 6 0 -0.257653 -1.485677 -0.496697 9 1 0 0.096439 -1.166204 -1.485299 10 1 0 -0.626245 -2.517673 -0.443917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104180 0.000000 3 C 1.449626 2.159288 0.000000 4 H 2.159288 2.412848 1.104180 0.000000 5 C 2.468762 3.368956 1.334575 2.118747 0.000000 6 H 2.769821 3.792099 2.137824 3.114465 1.097624 7 H 3.468525 4.266210 2.130716 2.475134 1.097115 8 C 1.334575 2.118747 2.468762 3.368956 3.015706 9 H 2.137824 3.114465 2.769821 3.792099 2.834748 10 H 2.130716 2.475134 3.468525 4.266210 4.100106 6 7 8 9 10 6 H 0.000000 7 H 1.852893 0.000000 8 C 2.834748 4.100106 0.000000 9 H 2.340370 3.864728 1.097624 0.000000 10 H 3.864728 5.188780 1.097115 1.852893 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 -0.221341 -0.690190 0.566252 2 1 0 -0.564538 -1.066188 1.546076 3 6 0 0.221341 0.690190 0.566252 4 1 0 0.564538 1.066188 1.546076 5 6 0 0.221341 1.491519 -0.500970 6 1 0 -0.124854 1.163505 -1.489572 7 1 0 0.564653 2.532198 -0.448191 8 6 0 -0.221341 -1.491519 -0.500970 9 1 0 0.124854 -1.163505 -1.489572 10 1 0 -0.564653 -2.532198 -0.448191 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8994910 5.8468422 4.6339271 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0236470525 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=6.58D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488495846887E-01 A.U. after 11 cycles Convg = 0.6972D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=801811. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 18 RMS=3.90D-01 Max=3.54D+00 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.29D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 18 RMS=5.08D-03 Max=2.12D-02 LinEq1: Iter= 3 NonCon= 18 RMS=4.26D-04 Max=2.21D-03 LinEq1: Iter= 4 NonCon= 18 RMS=4.53D-05 Max=1.65D-04 LinEq1: Iter= 5 NonCon= 18 RMS=5.17D-06 Max=2.17D-05 LinEq1: Iter= 6 NonCon= 18 RMS=7.60D-07 Max=3.41D-06 LinEq1: Iter= 7 NonCon= 7 RMS=8.92D-08 Max=3.13D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.46D-09 Max=3.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000142870 -0.000954046 -0.000119294 2 1 -0.000074419 -0.000079326 0.000386499 3 6 0.000142870 0.000954046 -0.000119294 4 1 0.000074419 0.000079326 0.000386499 5 6 0.000145430 -0.000034379 0.000050679 6 1 0.000083408 0.000052934 -0.000295034 7 1 -0.000018624 0.000291436 -0.000022850 8 6 -0.000145430 0.000034379 0.000050679 9 1 -0.000083408 -0.000052934 -0.000295034 10 1 0.000018624 -0.000291436 -0.000022850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954046 RMS 0.000295924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001409244 RMS 0.000343720 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -1.67D-03 DEPred=-1.69D-03 R= 9.87D-01 SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.5966D-01 Trust test= 9.87D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.02022 0.02213 0.02715 0.02838 Eigenvalues --- 0.04953 0.05041 0.09824 0.09960 0.11350 Eigenvalues --- 0.11460 0.12202 0.12410 0.16029 0.17733 Eigenvalues --- 0.35471 0.35482 0.35955 0.36049 0.37660 Eigenvalues --- 0.37661 0.52697 0.82176 0.84283 RFO step: Lambda=-9.68248229D-05 EMin= 1.28459400D-03 Quintic linear search produced a step of 0.01349. Iteration 1 RMS(Cart)= 0.06722947 RMS(Int)= 0.00198700 Iteration 2 RMS(Cart)= 0.00296879 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 3.05D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08660 0.00039 0.00035 0.00116 0.00150 2.08810 R2 2.73940 0.00141 -0.00052 0.00143 0.00090 2.74030 R3 2.52198 0.00040 -0.00012 0.00063 0.00051 2.52250 R4 2.08660 0.00039 0.00035 0.00116 0.00150 2.08810 R5 2.52198 0.00040 -0.00012 0.00063 0.00051 2.52250 R6 2.07421 0.00022 0.00026 0.00008 0.00035 2.07455 R7 2.07325 0.00027 0.00028 0.00065 0.00093 2.07418 R8 2.07421 0.00022 0.00026 0.00008 0.00035 2.07455 R9 2.07325 0.00027 0.00028 0.00065 0.00093 2.07418 A1 2.00333 -0.00032 -0.00020 -0.00278 -0.00298 2.00035 A2 2.10035 -0.00016 0.00043 -0.00457 -0.00415 2.09620 A3 2.17944 0.00048 -0.00022 0.00737 0.00715 2.18659 A4 2.00333 -0.00032 -0.00020 -0.00278 -0.00298 2.00035 A5 2.17944 0.00048 -0.00022 0.00737 0.00715 2.18659 A6 2.10035 -0.00016 0.00043 -0.00457 -0.00415 2.09620 A7 2.14220 0.00020 0.00022 0.00365 0.00387 2.14606 A8 2.13067 -0.00004 0.00014 -0.00150 -0.00136 2.12932 A9 2.01030 -0.00016 -0.00036 -0.00215 -0.00251 2.00779 A10 2.14220 0.00020 0.00022 0.00365 0.00387 2.14606 A11 2.13067 -0.00004 0.00014 -0.00150 -0.00136 2.12932 A12 2.01030 -0.00016 -0.00036 -0.00215 -0.00251 2.00779 D1 0.42613 -0.00014 -0.00070 -0.12036 -0.12105 0.30507 D2 -2.70313 -0.00016 -0.00084 -0.12242 -0.12326 -2.82639 D3 -2.70313 -0.00016 -0.00084 -0.12242 -0.12326 -2.82639 D4 0.45080 -0.00018 -0.00098 -0.12448 -0.12546 0.32533 D5 -3.12565 -0.00012 -0.00057 -0.00391 -0.00448 -3.13013 D6 0.00984 -0.00010 -0.00048 -0.00349 -0.00397 0.00587 D7 0.00297 -0.00010 -0.00042 -0.00173 -0.00215 0.00082 D8 3.13846 -0.00008 -0.00034 -0.00130 -0.00164 3.13682 D9 0.00297 -0.00010 -0.00042 -0.00173 -0.00215 0.00082 D10 3.13846 -0.00008 -0.00034 -0.00130 -0.00164 3.13682 D11 -3.12565 -0.00012 -0.00057 -0.00391 -0.00448 -3.13013 D12 0.00984 -0.00010 -0.00048 -0.00349 -0.00397 0.00587 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.185479 0.001800 NO RMS Displacement 0.067347 0.001200 NO Predicted change in Energy=-5.250756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218449 -0.691362 0.574231 2 1 0 -0.502644 -1.084169 1.567158 3 6 0 0.218449 0.691362 0.574231 4 1 0 0.502644 1.084169 1.567158 5 6 0 0.282475 1.479721 -0.501041 6 1 0 0.001712 1.141674 -1.507061 7 1 0 0.618147 2.522859 -0.438325 8 6 0 -0.282475 -1.479721 -0.501041 9 1 0 -0.001712 -1.141674 -1.507061 10 1 0 -0.618147 -2.522859 -0.438325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104975 0.000000 3 C 1.450105 2.158330 0.000000 4 H 2.158330 2.390041 1.104975 0.000000 5 C 2.474012 3.386354 1.334847 2.117163 0.000000 6 H 2.782134 3.828783 2.140451 3.115295 1.097807 7 H 3.472229 4.276539 2.130589 2.470856 1.097609 8 C 1.334847 2.117163 2.474012 3.386354 3.012884 9 H 2.140451 3.115295 2.782134 3.828783 2.822154 10 H 2.130589 2.470856 3.472229 4.276539 4.103133 6 7 8 9 10 6 H 0.000000 7 H 1.851988 0.000000 8 C 2.822154 4.103133 0.000000 9 H 2.283352 3.867199 1.097807 0.000000 10 H 3.867199 5.194968 1.097609 1.851988 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 -0.161767 -0.706776 0.570170 2 1 0 -0.413232 -1.121300 1.563097 3 6 0 0.161767 0.706776 0.570170 4 1 0 0.413232 1.121300 1.563097 5 6 0 0.161767 1.497731 -0.505101 6 1 0 -0.090711 1.138066 -1.511122 7 1 0 0.411896 2.564618 -0.442386 8 6 0 -0.161767 -1.497731 -0.505101 9 1 0 0.090711 -1.138066 -1.511122 10 1 0 -0.411896 -2.564618 -0.442386 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8482666 5.8637632 4.6103516 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0051640526 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.16D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487918484694E-01 A.U. after 11 cycles Convg = 0.7857D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=801811. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 18 RMS=3.95D-01 Max=3.60D+00 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.34D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 18 RMS=5.11D-03 Max=2.14D-02 LinEq1: Iter= 3 NonCon= 18 RMS=4.19D-04 Max=2.25D-03 LinEq1: Iter= 4 NonCon= 18 RMS=4.37D-05 Max=1.68D-04 LinEq1: Iter= 5 NonCon= 18 RMS=4.81D-06 Max=2.05D-05 LinEq1: Iter= 6 NonCon= 18 RMS=7.17D-07 Max=3.10D-06 LinEq1: Iter= 7 NonCon= 6 RMS=8.78D-08 Max=3.08D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.34D-09 Max=3.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000030444 -0.000131686 -0.000045221 2 1 0.000007396 0.000003497 0.000017744 3 6 -0.000030444 0.000131686 -0.000045221 4 1 -0.000007396 -0.000003497 0.000017744 5 6 0.000004094 -0.000058760 0.000025003 6 1 0.000032340 -0.000014883 0.000001116 7 1 -0.000000333 0.000004340 0.000001359 8 6 -0.000004094 0.000058760 0.000025003 9 1 -0.000032340 0.000014883 0.000001116 10 1 0.000000333 -0.000004340 0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131686 RMS 0.000041696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000067285 RMS 0.000030625 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -5.77D-05 DEPred=-5.25D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 2.47D-01 DXNew= 8.4853D-01 7.4140D-01 Trust test= 1.10D+00 RLast= 2.47D-01 DXMaxT set to 7.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00077 0.02007 0.02190 0.02716 0.02813 Eigenvalues --- 0.04941 0.05008 0.09818 0.09981 0.11318 Eigenvalues --- 0.11568 0.12250 0.12466 0.15961 0.18838 Eigenvalues --- 0.35405 0.35420 0.35911 0.35935 0.37607 Eigenvalues --- 0.37610 0.52527 0.82000 0.84128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.57535590D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31461 -0.31461 Iteration 1 RMS(Cart)= 0.02451979 RMS(Int)= 0.00026300 Iteration 2 RMS(Cart)= 0.00040141 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 9.69D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08810 0.00001 0.00047 -0.00033 0.00014 2.08824 R2 2.74030 0.00006 0.00028 -0.00052 -0.00023 2.74007 R3 2.52250 -0.00006 0.00016 -0.00007 0.00009 2.52259 R4 2.08810 0.00001 0.00047 -0.00033 0.00014 2.08824 R5 2.52250 -0.00006 0.00016 -0.00007 0.00009 2.52259 R6 2.07455 0.00000 0.00011 -0.00019 -0.00008 2.07448 R7 2.07418 0.00000 0.00029 -0.00023 0.00006 2.07424 R8 2.07455 0.00000 0.00011 -0.00019 -0.00008 2.07448 R9 2.07418 0.00000 0.00029 -0.00023 0.00006 2.07424 A1 2.00035 0.00001 -0.00094 0.00052 -0.00042 1.99993 A2 2.09620 0.00003 -0.00130 0.00012 -0.00119 2.09502 A3 2.18659 -0.00004 0.00225 -0.00063 0.00162 2.18821 A4 2.00035 0.00001 -0.00094 0.00052 -0.00042 1.99993 A5 2.18659 -0.00004 0.00225 -0.00063 0.00162 2.18821 A6 2.09620 0.00003 -0.00130 0.00012 -0.00119 2.09502 A7 2.14606 -0.00001 0.00122 -0.00041 0.00080 2.14687 A8 2.12932 0.00000 -0.00043 0.00002 -0.00040 2.12891 A9 2.00779 0.00001 -0.00079 0.00039 -0.00040 2.00740 A10 2.14606 -0.00001 0.00122 -0.00041 0.00080 2.14687 A11 2.12932 0.00000 -0.00043 0.00002 -0.00040 2.12891 A12 2.00779 0.00001 -0.00079 0.00039 -0.00040 2.00740 D1 0.30507 -0.00003 -0.03808 -0.00595 -0.04403 0.26104 D2 -2.82639 -0.00005 -0.03878 -0.00656 -0.04534 -2.87173 D3 -2.82639 -0.00005 -0.03878 -0.00656 -0.04534 -2.87173 D4 0.32533 -0.00007 -0.03947 -0.00716 -0.04664 0.27870 D5 -3.13013 -0.00004 -0.00141 0.00002 -0.00138 -3.13151 D6 0.00587 -0.00001 -0.00125 0.00056 -0.00068 0.00519 D7 0.00082 -0.00002 -0.00068 0.00066 -0.00001 0.00081 D8 3.13682 0.00001 -0.00052 0.00120 0.00069 3.13751 D9 0.00082 -0.00002 -0.00068 0.00066 -0.00001 0.00081 D10 3.13682 0.00001 -0.00052 0.00120 0.00069 3.13751 D11 -3.13013 -0.00004 -0.00141 0.00002 -0.00138 -3.13151 D12 0.00587 -0.00001 -0.00125 0.00056 -0.00068 0.00519 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.067213 0.001800 NO RMS Displacement 0.024523 0.001200 NO Predicted change in Energy=-5.187717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211019 -0.693601 0.575592 2 1 0 -0.469965 -1.095421 1.571898 3 6 0 0.211019 0.693601 0.575592 4 1 0 0.469965 1.095421 1.571898 5 6 0 0.291317 1.476951 -0.502306 6 1 0 0.037280 1.131489 -1.512855 7 1 0 0.615278 2.523684 -0.437366 8 6 0 -0.291317 -1.476951 -0.502306 9 1 0 -0.037280 -1.131489 -1.512855 10 1 0 -0.615278 -2.523684 -0.437366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105051 0.000000 3 C 1.449981 2.158000 0.000000 4 H 2.158000 2.383959 1.105051 0.000000 5 C 2.474974 3.391013 1.334896 2.116554 0.000000 6 H 2.784639 3.838246 2.140921 3.115159 1.097765 7 H 3.472718 4.279348 2.130425 2.469451 1.097642 8 C 1.334896 2.116554 2.474974 3.391013 3.010813 9 H 2.140921 3.115159 2.784639 3.838246 2.816584 10 H 2.130425 2.469451 3.472718 4.279348 4.102586 6 7 8 9 10 6 H 0.000000 7 H 1.851747 0.000000 8 C 2.816584 4.102586 0.000000 9 H 2.264206 3.865592 1.097765 0.000000 10 H 3.865592 5.195209 1.097642 1.851747 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 -0.139191 -0.711503 0.571499 2 1 0 -0.355813 -1.137634 1.567805 3 6 0 0.139191 0.711503 0.571499 4 1 0 0.355813 1.137634 1.567805 5 6 0 0.139191 1.498958 -0.506399 6 1 0 -0.078294 1.129393 -1.516948 7 1 0 0.354727 2.573270 -0.441459 8 6 0 -0.139191 -1.498958 -0.506399 9 1 0 0.078294 -1.129393 -1.516948 10 1 0 -0.354727 -2.573270 -0.441459 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8273240 5.8729095 4.6059635 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0063031462 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=4.34D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487863592425E-01 A.U. after 11 cycles Convg = 0.1906D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=801811. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 18 RMS=3.97D-01 Max=3.61D+00 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.35D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 18 RMS=5.11D-03 Max=2.16D-02 LinEq1: Iter= 3 NonCon= 18 RMS=4.16D-04 Max=2.26D-03 LinEq1: Iter= 4 NonCon= 18 RMS=4.30D-05 Max=1.70D-04 LinEq1: Iter= 5 NonCon= 18 RMS=4.63D-06 Max=2.05D-05 LinEq1: Iter= 6 NonCon= 18 RMS=6.88D-07 Max=2.92D-06 LinEq1: Iter= 7 NonCon= 5 RMS=8.65D-08 Max=3.03D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.26D-09 Max=3.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000012696 -0.000053404 -0.000020862 2 1 -0.000000182 0.000005150 0.000006260 3 6 -0.000012696 0.000053404 -0.000020862 4 1 0.000000182 -0.000005150 0.000006260 5 6 -0.000003992 -0.000030345 0.000010861 6 1 0.000013288 -0.000012128 0.000002934 7 1 -0.000000276 0.000000453 0.000000806 8 6 0.000003992 0.000030345 0.000010861 9 1 -0.000013288 0.000012128 0.000002934 10 1 0.000000276 -0.000000453 0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053404 RMS 0.000018078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041243 RMS 0.000017977 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 Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -5.49D-06 DEPred=-5.19D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 9.08D-02 DXNew= 1.2469D+00 2.7234D-01 Trust test= 1.06D+00 RLast= 9.08D-02 DXMaxT set to 7.41D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00055 0.02002 0.02182 0.02719 0.02808 Eigenvalues --- 0.04941 0.05000 0.09816 0.09988 0.11315 Eigenvalues --- 0.11604 0.12264 0.12487 0.15960 0.19301 Eigenvalues --- 0.35401 0.35418 0.35926 0.35935 0.37608 Eigenvalues --- 0.37613 0.52563 0.81973 0.84140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.36798234D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.68714 -0.72514 0.03800 Iteration 1 RMS(Cart)= 0.01426023 RMS(Int)= 0.00008903 Iteration 2 RMS(Cart)= 0.00013580 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 9.25D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08824 0.00000 0.00004 0.00002 0.00006 2.08830 R2 2.74007 0.00000 -0.00019 0.00008 -0.00011 2.73995 R3 2.52259 -0.00004 0.00004 -0.00001 0.00004 2.52263 R4 2.08824 0.00000 0.00004 0.00002 0.00006 2.08830 R5 2.52259 -0.00004 0.00004 -0.00001 0.00004 2.52263 R6 2.07448 0.00000 -0.00007 0.00003 -0.00004 2.07443 R7 2.07424 0.00000 0.00001 0.00002 0.00003 2.07427 R8 2.07448 0.00000 -0.00007 0.00003 -0.00004 2.07443 R9 2.07424 0.00000 0.00001 0.00002 0.00003 2.07427 A1 1.99993 0.00001 -0.00017 -0.00001 -0.00019 1.99974 A2 2.09502 0.00003 -0.00066 0.00012 -0.00054 2.09448 A3 2.18821 -0.00004 0.00084 -0.00011 0.00073 2.18894 A4 1.99993 0.00001 -0.00017 -0.00001 -0.00019 1.99974 A5 2.18821 -0.00004 0.00084 -0.00011 0.00073 2.18894 A6 2.09502 0.00003 -0.00066 0.00012 -0.00054 2.09448 A7 2.14687 -0.00001 0.00041 -0.00004 0.00036 2.14723 A8 2.12891 0.00001 -0.00023 0.00004 -0.00018 2.12873 A9 2.00740 0.00001 -0.00018 0.00000 -0.00018 2.00722 A10 2.14687 -0.00001 0.00041 -0.00004 0.00036 2.14723 A11 2.12891 0.00001 -0.00023 0.00004 -0.00018 2.12873 A12 2.00740 0.00001 -0.00018 0.00000 -0.00018 2.00722 D1 0.26104 -0.00001 -0.02566 0.00025 -0.02541 0.23562 D2 -2.87173 -0.00002 -0.02647 0.00018 -0.02628 -2.89801 D3 -2.87173 -0.00002 -0.02647 0.00018 -0.02628 -2.89801 D4 0.27870 -0.00003 -0.02728 0.00012 -0.02716 0.25154 D5 -3.13151 -0.00002 -0.00078 -0.00023 -0.00101 -3.13252 D6 0.00519 -0.00001 -0.00032 -0.00020 -0.00052 0.00468 D7 0.00081 -0.00001 0.00007 -0.00016 -0.00009 0.00072 D8 3.13751 0.00000 0.00054 -0.00013 0.00040 3.13791 D9 0.00081 -0.00001 0.00007 -0.00016 -0.00009 0.00072 D10 3.13751 0.00000 0.00054 -0.00013 0.00040 3.13791 D11 -3.13151 -0.00002 -0.00078 -0.00023 -0.00101 -3.13252 D12 0.00519 -0.00001 -0.00032 -0.00020 -0.00052 0.00468 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.039296 0.001800 NO RMS Displacement 0.014260 0.001200 NO Predicted change in Energy=-9.196720D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206687 -0.694873 0.576351 2 1 0 -0.450946 -1.101740 1.574351 3 6 0 0.206687 0.694873 0.576351 4 1 0 0.450946 1.101740 1.574351 5 6 0 0.296443 1.475282 -0.502958 6 1 0 0.058075 1.125396 -1.515776 7 1 0 0.613499 2.524078 -0.437006 8 6 0 -0.296443 -1.475282 -0.502958 9 1 0 -0.058075 -1.125396 -1.515776 10 1 0 -0.613499 -2.524078 -0.437006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105083 0.000000 3 C 1.449921 2.157847 0.000000 4 H 2.157847 2.380910 1.105083 0.000000 5 C 2.475402 3.393353 1.334916 2.116274 0.000000 6 H 2.785762 3.842932 2.141128 3.115092 1.097744 7 H 3.472930 4.280789 2.130347 2.468810 1.097656 8 C 1.334916 2.116274 2.475402 3.393353 3.009541 9 H 2.141128 3.115092 2.785762 3.842932 2.813362 10 H 2.130347 2.468810 3.472930 4.280789 4.102100 6 7 8 9 10 6 H 0.000000 7 H 1.851636 0.000000 8 C 2.813362 4.102100 0.000000 9 H 2.253786 3.864378 1.097744 0.000000 10 H 3.864378 5.195133 1.097656 1.851636 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 -0.125939 -0.713938 0.572222 2 1 0 -0.322111 -1.146049 1.570223 3 6 0 0.125939 0.713938 0.572222 4 1 0 0.322111 1.146049 1.570223 5 6 0 0.125939 1.499491 -0.507086 6 1 0 -0.070891 1.124661 -1.519905 7 1 0 0.321086 2.577645 -0.441134 8 6 0 -0.125939 -1.499491 -0.507086 9 1 0 0.070891 -1.124661 -1.519905 10 1 0 -0.321086 -2.577645 -0.441134 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8148683 5.8782668 4.6040406 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0075920840 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=2.55D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487853782139E-01 A.U. after 10 cycles Convg = 0.8219D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=801811. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 18 RMS=3.97D-01 Max=3.62D+00 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.36D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 18 RMS=5.11D-03 Max=2.18D-02 LinEq1: Iter= 3 NonCon= 18 RMS=4.14D-04 Max=2.26D-03 LinEq1: Iter= 4 NonCon= 18 RMS=4.26D-05 Max=1.71D-04 LinEq1: Iter= 5 NonCon= 18 RMS=4.52D-06 Max=2.08D-05 LinEq1: Iter= 6 NonCon= 18 RMS=6.67D-07 Max=2.79D-06 LinEq1: Iter= 7 NonCon= 5 RMS=8.53D-08 Max=2.99D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.21D-09 Max=3.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000002314 -0.000008630 -0.000004001 2 1 0.000000224 0.000001394 0.000001312 3 6 -0.000002314 0.000008630 -0.000004001 4 1 -0.000000224 -0.000001394 0.000001312 5 6 -0.000000452 -0.000006034 0.000001919 6 1 0.000002102 -0.000002718 0.000000614 7 1 -0.000000229 0.000000087 0.000000156 8 6 0.000000452 0.000006034 0.000001919 9 1 -0.000002102 0.000002718 0.000000614 10 1 0.000000229 -0.000000087 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008630 RMS 0.000003185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009387 RMS 0.000003826 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 Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -9.81D-07 DEPred=-9.20D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.26D-02 DXMaxT set to 7.41D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00043 0.01999 0.02177 0.02721 0.02805 Eigenvalues --- 0.04941 0.04996 0.09815 0.09992 0.11314 Eigenvalues --- 0.11622 0.12272 0.12498 0.15962 0.19571 Eigenvalues --- 0.35400 0.35417 0.35923 0.35952 0.37608 Eigenvalues --- 0.37615 0.52587 0.81962 0.84154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.53195397D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26985 -0.28810 0.01737 0.00088 Iteration 1 RMS(Cart)= 0.00334267 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.67D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08830 0.00000 0.00001 0.00000 0.00001 2.08832 R2 2.73995 0.00000 -0.00003 0.00000 -0.00003 2.73992 R3 2.52263 -0.00001 0.00001 0.00000 0.00001 2.52264 R4 2.08830 0.00000 0.00001 0.00000 0.00001 2.08832 R5 2.52263 -0.00001 0.00001 0.00000 0.00001 2.52264 R6 2.07443 0.00000 -0.00001 0.00000 -0.00001 2.07443 R7 2.07427 0.00000 0.00000 0.00000 0.00001 2.07427 R8 2.07443 0.00000 -0.00001 0.00000 -0.00001 2.07443 R9 2.07427 0.00000 0.00000 0.00000 0.00001 2.07427 A1 1.99974 0.00000 -0.00004 0.00000 -0.00004 1.99970 A2 2.09448 0.00001 -0.00012 0.00000 -0.00012 2.09436 A3 2.18894 -0.00001 0.00016 0.00000 0.00016 2.18909 A4 1.99974 0.00000 -0.00004 0.00000 -0.00004 1.99970 A5 2.18894 -0.00001 0.00016 0.00000 0.00016 2.18909 A6 2.09448 0.00001 -0.00012 0.00000 -0.00012 2.09436 A7 2.14723 0.00000 0.00008 0.00000 0.00008 2.14731 A8 2.12873 0.00000 -0.00004 0.00000 -0.00004 2.12869 A9 2.00722 0.00000 -0.00004 0.00000 -0.00004 2.00718 A10 2.14723 0.00000 0.00008 0.00000 0.00008 2.14731 A11 2.12873 0.00000 -0.00004 0.00000 -0.00004 2.12869 A12 2.00722 0.00000 -0.00004 0.00000 -0.00004 2.00718 D1 0.23562 0.00000 -0.00595 -0.00002 -0.00596 0.22966 D2 -2.89801 0.00000 -0.00616 -0.00001 -0.00617 -2.90418 D3 -2.89801 0.00000 -0.00616 -0.00001 -0.00617 -2.90418 D4 0.25154 0.00000 -0.00637 0.00000 -0.00637 0.24517 D5 -3.13252 0.00000 -0.00024 0.00001 -0.00023 -3.13275 D6 0.00468 0.00000 -0.00012 0.00000 -0.00012 0.00455 D7 0.00072 0.00000 -0.00002 0.00000 -0.00002 0.00070 D8 3.13791 0.00000 0.00010 -0.00001 0.00009 3.13800 D9 0.00072 0.00000 -0.00002 0.00000 -0.00002 0.00070 D10 3.13791 0.00000 0.00010 -0.00001 0.00009 3.13800 D11 -3.13252 0.00000 -0.00024 0.00001 -0.00023 -3.13275 D12 0.00468 0.00000 -0.00012 0.00000 -0.00012 0.00455 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.009228 0.001800 NO RMS Displacement 0.003343 0.001200 NO Predicted change in Energy=-3.898107D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205671 -0.695166 0.576517 2 1 0 -0.446475 -1.103193 1.574891 3 6 0 0.205671 0.695166 0.576517 4 1 0 0.446475 1.103193 1.574891 5 6 0 0.297649 1.474895 -0.503101 6 1 0 0.062958 1.123979 -1.516417 7 1 0 0.613077 2.524171 -0.436928 8 6 0 -0.297649 -1.474895 -0.503101 9 1 0 -0.062958 -1.123979 -1.516417 10 1 0 -0.613077 -2.524171 -0.436928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105090 0.000000 3 C 1.449905 2.157809 0.000000 4 H 2.157809 2.380231 1.105090 0.000000 5 C 2.475494 3.393864 1.334921 2.116215 0.000000 6 H 2.786005 3.843957 2.141173 3.115077 1.097739 7 H 3.472974 4.281102 2.130331 2.468674 1.097658 8 C 1.334921 2.116215 2.475494 3.393864 3.009260 9 H 2.141173 3.115077 2.786005 3.843957 2.812649 10 H 2.130331 2.468674 3.472974 4.281102 4.101991 6 7 8 9 10 6 H 0.000000 7 H 1.851612 0.000000 8 C 2.812649 4.101991 0.000000 9 H 2.251482 3.864107 1.097739 0.000000 10 H 3.864107 5.195115 1.097658 1.851612 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 -0.122818 -0.714473 0.572381 2 1 0 -0.314164 -1.147901 1.570755 3 6 0 0.122818 0.714473 0.572381 4 1 0 0.314164 1.147901 1.570755 5 6 0 0.122818 1.499609 -0.507237 6 1 0 -0.069148 1.123615 -1.520553 7 1 0 0.313153 2.578612 -0.441064 8 6 0 -0.122818 -1.499609 -0.507237 9 1 0 0.069148 -1.123615 -1.520553 10 1 0 -0.313153 -2.578612 -0.441064 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8121296 5.8794568 4.6036241 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0078958650 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=6.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487853385467E-01 A.U. after 9 cycles Convg = 0.8663D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=801811. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 18 RMS=3.97D-01 Max=3.62D+00 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.36D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 18 RMS=5.11D-03 Max=2.18D-02 LinEq1: Iter= 3 NonCon= 18 RMS=4.14D-04 Max=2.27D-03 LinEq1: Iter= 4 NonCon= 18 RMS=4.25D-05 Max=1.71D-04 LinEq1: Iter= 5 NonCon= 18 RMS=4.49D-06 Max=2.09D-05 LinEq1: Iter= 6 NonCon= 18 RMS=6.62D-07 Max=2.76D-06 LinEq1: Iter= 7 NonCon= 5 RMS=8.50D-08 Max=2.98D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.19D-09 Max=3.74D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000000208 -0.000000896 -0.000000402 2 1 0.000000023 0.000000135 0.000000139 3 6 -0.000000208 0.000000896 -0.000000402 4 1 -0.000000023 -0.000000135 0.000000139 5 6 -0.000000061 -0.000000651 0.000000179 6 1 0.000000205 -0.000000318 0.000000066 7 1 -0.000000019 0.000000010 0.000000017 8 6 0.000000061 0.000000651 0.000000179 9 1 -0.000000205 0.000000318 0.000000066 10 1 0.000000019 -0.000000010 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000896 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001134 RMS 0.000000439 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 Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -3.97D-08 DEPred=-3.90D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.23D-02 DXMaxT set to 7.41D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00040 0.01998 0.02176 0.02722 0.02805 Eigenvalues --- 0.04942 0.04995 0.09815 0.09993 0.11314 Eigenvalues --- 0.11627 0.12273 0.12501 0.15963 0.19632 Eigenvalues --- 0.35400 0.35417 0.35922 0.35956 0.37608 Eigenvalues --- 0.37615 0.52593 0.81959 0.84158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.83640925D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.13964 -0.14156 0.00059 0.00131 0.00003 Iteration 1 RMS(Cart)= 0.00040480 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 R2 2.73992 0.00000 0.00000 0.00000 0.00000 2.73992 R3 2.52264 0.00000 0.00000 0.00000 0.00000 2.52264 R4 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 R5 2.52264 0.00000 0.00000 0.00000 0.00000 2.52264 R6 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R7 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 R8 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R9 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A1 1.99970 0.00000 -0.00001 0.00000 0.00000 1.99970 A2 2.09436 0.00000 -0.00001 0.00000 -0.00001 2.09435 A3 2.18909 0.00000 0.00002 0.00000 0.00002 2.18911 A4 1.99970 0.00000 -0.00001 0.00000 0.00000 1.99970 A5 2.18909 0.00000 0.00002 0.00000 0.00002 2.18911 A6 2.09436 0.00000 -0.00001 0.00000 -0.00001 2.09435 A7 2.14731 0.00000 0.00001 0.00000 0.00001 2.14732 A8 2.12869 0.00000 0.00000 0.00000 0.00000 2.12868 A9 2.00718 0.00000 0.00000 0.00000 0.00000 2.00718 A10 2.14731 0.00000 0.00001 0.00000 0.00001 2.14732 A11 2.12869 0.00000 0.00000 0.00000 0.00000 2.12868 A12 2.00718 0.00000 0.00000 0.00000 0.00000 2.00718 D1 0.22966 0.00000 -0.00072 0.00000 -0.00072 0.22894 D2 -2.90418 0.00000 -0.00075 0.00000 -0.00075 -2.90492 D3 -2.90418 0.00000 -0.00075 0.00000 -0.00075 -2.90492 D4 0.24517 0.00000 -0.00077 0.00000 -0.00077 0.24440 D5 -3.13275 0.00000 -0.00003 0.00000 -0.00003 -3.13278 D6 0.00455 0.00000 -0.00002 0.00000 -0.00001 0.00454 D7 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D8 3.13800 0.00000 0.00001 0.00000 0.00001 3.13801 D9 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D10 3.13800 0.00000 0.00001 0.00000 0.00001 3.13801 D11 -3.13275 0.00000 -0.00003 0.00000 -0.00003 -3.13278 D12 0.00455 0.00000 -0.00002 0.00000 -0.00001 0.00454 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-4.351000D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1051 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4499 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3349 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1051 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3349 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0977 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5744 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.9982 -DE/DX = 0.0 ! ! A3 A(3,1,8) 125.4259 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.5744 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.4259 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.9982 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.0316 -DE/DX = 0.0 ! ! A8 A(3,5,7) 121.9648 -DE/DX = 0.0 ! ! A9 A(6,5,7) 115.0032 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.0316 -DE/DX = 0.0 ! ! A11 A(1,8,10) 121.9648 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.0032 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 13.1586 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.397 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -166.397 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 14.0474 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -179.4934 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.261 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.04 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 179.7943 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.04 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 179.7943 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -179.4934 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 0.261 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205671 -0.695166 0.576517 2 1 0 -0.446475 -1.103193 1.574891 3 6 0 0.205671 0.695166 0.576517 4 1 0 0.446475 1.103193 1.574891 5 6 0 0.297649 1.474895 -0.503101 6 1 0 0.062958 1.123979 -1.516417 7 1 0 0.613077 2.524171 -0.436928 8 6 0 -0.297649 -1.474895 -0.503101 9 1 0 -0.062958 -1.123979 -1.516417 10 1 0 -0.613077 -2.524171 -0.436928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105090 0.000000 3 C 1.449905 2.157809 0.000000 4 H 2.157809 2.380231 1.105090 0.000000 5 C 2.475494 3.393864 1.334921 2.116215 0.000000 6 H 2.786005 3.843957 2.141173 3.115077 1.097739 7 H 3.472974 4.281102 2.130331 2.468674 1.097658 8 C 1.334921 2.116215 2.475494 3.393864 3.009260 9 H 2.141173 3.115077 2.786005 3.843957 2.812649 10 H 2.130331 2.468674 3.472974 4.281102 4.101991 6 7 8 9 10 6 H 0.000000 7 H 1.851612 0.000000 8 C 2.812649 4.101991 0.000000 9 H 2.251482 3.864107 1.097739 0.000000 10 H 3.864107 5.195115 1.097658 1.851612 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 -0.122818 -0.714473 0.572381 2 1 0 -0.314164 -1.147901 1.570755 3 6 0 0.122818 0.714473 0.572381 4 1 0 0.314164 1.147901 1.570755 5 6 0 0.122818 1.499609 -0.507237 6 1 0 -0.069148 1.123615 -1.520553 7 1 0 0.313153 2.578612 -0.441064 8 6 0 -0.122818 -1.499609 -0.507237 9 1 0 0.069148 -1.123615 -1.520553 10 1 0 -0.313153 -2.578612 -0.441064 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8121296 5.8794568 4.6036241 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32748 -1.12530 -0.88742 -0.70175 -0.61901 Alpha occ. eigenvalues -- -0.55058 -0.51615 -0.45260 -0.43704 -0.43594 Alpha occ. eigenvalues -- -0.34456 Alpha virt. eigenvalues -- 0.01797 0.08356 0.14490 0.14595 0.15714 Alpha virt. eigenvalues -- 0.16974 0.18687 0.18992 0.20824 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136763 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.879730 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136763 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.879730 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208334 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887835 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 0.887338 0.000000 0.000000 0.000000 8 C 0.000000 4.208334 0.000000 0.000000 9 H 0.000000 0.000000 0.887835 0.000000 10 H 0.000000 0.000000 0.000000 0.887338 Mulliken atomic charges: 1 1 C -0.136763 2 H 0.120270 3 C -0.136763 4 H 0.120270 5 C -0.208334 6 H 0.112165 7 H 0.112662 8 C -0.208334 9 H 0.112165 10 H 0.112662 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016493 3 C -0.016493 5 C 0.016493 8 C 0.016493 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.086209 2 H 0.093617 3 C -0.086209 4 H 0.093617 5 C -0.194398 6 H 0.082550 7 H 0.104439 8 C -0.194398 9 H 0.082550 10 H 0.104439 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007408 2 H 0.000000 3 C 0.007408 4 H 0.000000 5 C -0.007409 6 H 0.000000 7 H 0.000000 8 C -0.007409 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0354 Tot= 0.0354 N-N= 7.000789586500D+01 E-N=-1.117237000517D+02 KE=-1.339883511812D+01 Exact polarizability: 7.821 4.551 54.555 0.000 0.000 43.444 Approx polarizability: 5.547 2.660 34.374 0.000 0.000 33.526 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -0.9558 -0.3634 -0.1734 0.1032 1.1704 3.0360 Low frequencies --- 53.7966 304.3818 480.2680 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 B Frequencies -- 53.7966 304.3818 480.2680 Red. masses -- 1.4974 2.5654 1.1704 Frc consts -- 0.0026 0.1400 0.1591 IR Inten -- 0.0254 0.0412 7.6856 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.01 0.01 0.00 -0.10 0.07 0.01 -0.03 2 1 0.48 -0.10 0.05 0.05 0.11 -0.03 -0.21 0.06 -0.06 3 6 -0.12 0.02 0.01 -0.01 0.00 -0.10 0.07 0.01 0.03 4 1 -0.48 0.10 0.05 -0.05 -0.11 -0.03 -0.21 0.06 0.06 5 6 0.08 -0.02 -0.01 0.02 0.23 0.07 -0.04 -0.01 0.01 6 1 0.46 -0.07 -0.06 0.10 0.47 -0.03 0.36 -0.15 -0.02 7 1 -0.11 0.02 0.01 -0.01 0.22 0.36 -0.53 0.08 0.00 8 6 -0.08 0.02 -0.01 -0.02 -0.23 0.07 -0.04 -0.01 -0.01 9 1 -0.46 0.07 -0.06 -0.10 -0.47 -0.03 0.36 -0.15 0.02 10 1 0.11 -0.02 0.01 0.01 -0.22 0.36 -0.53 0.08 0.00 4 5 6 B A B Frequencies -- 593.6145 696.4563 942.5364 Red. masses -- 2.0382 1.3089 1.1504 Frc consts -- 0.4232 0.3741 0.6021 IR Inten -- 0.6060 0.2146 39.3177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.17 -0.11 0.02 -0.01 -0.08 0.01 -0.01 2 1 -0.04 -0.01 0.19 -0.13 0.04 0.00 0.60 -0.13 0.06 3 6 0.00 -0.11 -0.17 0.11 -0.02 -0.01 -0.08 0.01 0.01 4 1 -0.04 -0.01 -0.19 0.13 -0.04 0.00 0.60 -0.13 -0.06 5 6 0.00 0.07 -0.05 -0.01 -0.01 0.01 0.02 0.00 0.00 6 1 0.18 0.43 -0.21 0.38 -0.10 -0.04 0.26 -0.07 -0.02 7 1 -0.14 0.08 0.36 -0.55 0.08 0.05 -0.19 0.04 -0.01 8 6 0.00 0.07 0.05 0.01 0.01 0.01 0.02 0.00 0.00 9 1 0.18 0.43 0.21 -0.38 0.10 -0.04 0.26 -0.07 0.02 10 1 -0.14 0.08 -0.36 0.55 -0.08 0.05 -0.19 0.04 0.01 7 8 9 A A A Frequencies -- 957.6439 996.6947 1052.0818 Red. masses -- 1.3899 1.4289 1.3792 Frc consts -- 0.7510 0.8363 0.8995 IR Inten -- 0.0124 0.6028 1.2043 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 -0.13 0.03 -0.02 0.05 -0.01 0.00 2 1 -0.06 -0.06 -0.07 0.64 -0.10 0.08 -0.02 0.00 0.00 3 6 -0.02 -0.06 0.00 0.13 -0.03 -0.02 -0.05 0.01 0.00 4 1 0.06 0.06 -0.07 -0.64 0.10 0.08 0.02 0.00 0.00 5 6 -0.02 -0.11 -0.02 -0.01 -0.01 0.00 0.12 -0.02 -0.01 6 1 0.06 0.35 -0.18 -0.22 0.05 0.02 -0.49 0.08 0.06 7 1 0.03 -0.14 0.54 0.02 -0.02 0.04 -0.47 0.08 0.06 8 6 0.02 0.11 -0.02 0.01 0.01 0.00 -0.12 0.02 -0.01 9 1 -0.06 -0.35 -0.18 0.22 -0.05 0.02 0.49 -0.08 0.06 10 1 -0.03 0.14 0.54 -0.02 0.02 0.04 0.47 -0.08 0.06 10 11 12 B B A Frequencies -- 1054.5823 1085.0684 1186.2699 Red. masses -- 1.3376 1.6535 1.4404 Frc consts -- 0.8765 1.1470 1.1943 IR Inten -- 91.6936 2.8017 0.0442 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 -0.08 0.09 0.04 0.10 -0.07 2 1 0.02 0.00 0.00 -0.09 -0.25 -0.01 0.07 0.62 0.17 3 6 0.03 0.00 0.00 -0.01 -0.08 -0.09 -0.04 -0.10 -0.07 4 1 0.02 0.00 0.00 -0.09 -0.25 0.01 -0.07 -0.62 0.17 5 6 -0.12 0.02 0.01 0.02 0.12 0.03 0.00 -0.04 0.05 6 1 0.49 -0.08 -0.07 -0.03 -0.35 0.18 -0.02 -0.20 0.10 7 1 0.47 -0.08 -0.05 -0.03 0.13 -0.48 0.01 -0.05 0.05 8 6 -0.12 0.02 -0.01 0.02 0.12 -0.03 0.00 0.04 0.05 9 1 0.49 -0.08 0.07 -0.03 -0.35 -0.18 0.02 0.20 0.10 10 1 0.47 -0.08 0.05 -0.03 0.13 0.48 -0.01 0.05 0.05 13 14 15 B A B Frequencies -- 1288.1646 1354.9742 1401.6624 Red. masses -- 1.1440 1.4207 1.0908 Frc consts -- 1.1185 1.5368 1.2626 IR Inten -- 0.0458 0.0001 0.8612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.09 0.07 0.00 0.03 0.04 2 1 0.07 0.59 0.30 0.05 0.42 0.30 -0.02 -0.12 -0.03 3 6 -0.01 -0.04 -0.02 0.02 0.09 0.07 0.00 0.03 -0.04 4 1 0.07 0.59 -0.30 -0.05 -0.42 0.30 -0.02 -0.12 0.03 5 6 0.01 0.00 0.06 -0.01 -0.01 -0.07 0.00 0.02 -0.03 6 1 -0.01 -0.17 0.13 0.03 0.37 -0.21 -0.06 -0.45 0.16 7 1 0.01 0.00 0.03 -0.02 0.02 -0.15 0.05 -0.03 0.50 8 6 0.01 0.00 -0.06 0.01 0.01 -0.07 0.00 0.02 0.03 9 1 -0.01 -0.17 -0.13 -0.03 -0.37 -0.21 -0.06 -0.45 -0.16 10 1 0.01 0.00 -0.03 0.02 -0.02 -0.15 0.05 -0.03 -0.50 16 17 18 A B A Frequencies -- 1449.4777 1836.1681 1867.6870 Red. masses -- 1.4062 7.6937 9.5348 Frc consts -- 1.7407 15.2830 19.5961 IR Inten -- 4.0991 0.7177 0.3928 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.02 0.01 0.25 0.33 0.03 0.42 0.29 2 1 -0.01 -0.09 -0.10 -0.07 -0.29 0.06 -0.03 -0.01 0.15 3 6 -0.02 -0.10 -0.02 0.01 0.25 -0.33 -0.03 -0.42 0.29 4 1 0.01 0.09 -0.10 -0.07 -0.29 -0.06 0.03 0.01 0.15 5 6 0.00 -0.04 0.08 0.00 -0.22 0.30 0.00 0.22 -0.29 6 1 0.05 0.41 -0.11 0.05 0.16 0.16 -0.04 -0.15 -0.16 7 1 -0.06 0.01 -0.52 -0.05 -0.20 -0.10 0.03 0.19 0.01 8 6 0.00 0.04 0.08 0.00 -0.22 -0.30 0.00 -0.22 -0.29 9 1 -0.05 -0.41 -0.11 0.05 0.16 -0.16 0.04 0.15 -0.16 10 1 0.06 -0.01 -0.52 -0.05 -0.20 0.10 -0.03 -0.19 0.01 19 20 21 B A B Frequencies -- 3142.4356 3150.0218 3178.5283 Red. masses -- 1.0756 1.0807 1.1033 Frc consts -- 6.2581 6.3180 6.5675 IR Inten -- 0.3592 15.3678 9.1723 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 0.01 0.01 -0.05 0.00 0.01 -0.02 2 1 -0.11 -0.26 0.60 -0.11 -0.25 0.57 -0.04 -0.09 0.22 3 6 0.01 0.02 0.05 -0.01 -0.01 -0.05 0.00 0.01 0.02 4 1 -0.11 -0.26 -0.60 0.11 0.25 0.57 -0.04 -0.09 -0.22 5 6 0.00 -0.01 -0.01 0.01 0.02 0.02 0.01 0.05 0.04 6 1 0.03 0.06 0.18 -0.04 -0.08 -0.23 -0.08 -0.14 -0.44 7 1 0.02 0.13 0.00 -0.03 -0.20 0.00 -0.08 -0.46 -0.01 8 6 0.00 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.05 -0.04 9 1 0.03 0.06 -0.18 0.04 0.08 -0.23 -0.08 -0.14 0.44 10 1 0.02 0.13 0.00 0.03 0.20 0.00 -0.08 -0.46 0.01 22 23 24 A B A Frequencies -- 3180.4348 3214.1315 3215.5264 Red. masses -- 1.1038 1.0541 1.0533 Frc consts -- 6.5786 6.4157 6.4166 IR Inten -- 20.1220 41.3198 17.8602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 -0.12 0.29 0.01 0.01 -0.03 0.00 0.01 -0.02 3 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.06 0.12 0.29 0.01 0.01 0.03 0.00 -0.01 -0.02 5 6 -0.01 -0.05 -0.04 0.00 0.03 -0.04 0.00 -0.03 0.03 6 1 0.08 0.14 0.43 0.09 0.18 0.45 -0.08 -0.17 -0.44 7 1 0.07 0.42 0.01 -0.09 -0.50 -0.04 0.09 0.51 0.04 8 6 0.01 0.05 -0.04 0.00 0.03 0.04 0.00 0.03 0.03 9 1 -0.08 -0.14 0.43 0.09 0.18 -0.45 0.08 0.17 -0.44 10 1 -0.07 -0.42 0.01 -0.09 -0.50 0.04 -0.09 -0.51 0.04 ------------------- - 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 -- 86.71584 306.95713 392.02618 X 0.10258 0.00000 0.99472 Y 0.99472 0.00000 -0.10258 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99882 0.28217 0.22094 Rotational constants (GHZ): 20.81213 5.87946 4.60362 Zero-point vibrational energy 225392.0 (Joules/Mol) 53.86999 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.40 437.94 691.00 854.08 1002.04 (Kelvin) 1356.10 1377.83 1434.02 1513.71 1517.31 1561.17 1706.78 1853.38 1949.50 2016.68 2085.47 2641.83 2687.18 4521.26 4532.17 4573.19 4575.93 4624.41 4626.42 Zero-point correction= 0.085847 (Hartree/Particle) Thermal correction to Energy= 0.090705 Thermal correction to Enthalpy= 0.091649 Thermal correction to Gibbs Free Energy= 0.059063 Sum of electronic and zero-point Energies= 0.134633 Sum of electronic and thermal Energies= 0.139491 Sum of electronic and thermal Enthalpies= 0.140435 Sum of electronic and thermal Free Energies= 0.107848 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.918 15.695 68.585 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.483 Vibrational 55.141 9.734 8.218 Vibration 1 0.596 1.976 4.673 Vibration 2 0.695 1.665 1.393 Vibration 3 0.837 1.294 0.709 Vibration 4 0.951 1.045 0.461 Q Log10(Q) Ln(Q) Total Bot 0.681071D-27 -27.166808 -62.553886 Total V=0 0.208989D+13 12.320123 28.368131 Vib (Bot) 0.238516D-38 -38.622482 -88.931550 Vib (Bot) 1 0.384121D+01 0.584468 1.345788 Vib (Bot) 2 0.623247D+00 -0.205340 -0.472812 Vib (Bot) 3 0.348156D+00 -0.458226 -1.055105 Vib (Bot) 4 0.253194D+00 -0.596547 -1.373600 Vib (V=0) 0.731895D+01 0.864449 1.990467 Vib (V=0) 1 0.437362D+01 0.640841 1.475591 Vib (V=0) 2 0.129902D+01 0.113617 0.261612 Vib (V=0) 3 0.110927D+01 0.045038 0.103704 Vib (V=0) 4 0.106045D+01 0.025491 0.058696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.182836D+05 4.262062 9.813760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000208 -0.000000896 -0.000000402 2 1 0.000000023 0.000000135 0.000000139 3 6 -0.000000208 0.000000896 -0.000000402 4 1 -0.000000023 -0.000000135 0.000000139 5 6 -0.000000061 -0.000000651 0.000000179 6 1 0.000000205 -0.000000318 0.000000066 7 1 -0.000000019 0.000000010 0.000000017 8 6 0.000000061 0.000000651 0.000000179 9 1 -0.000000205 0.000000318 0.000000066 10 1 0.000000019 -0.000000010 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000896 RMS 0.000000332 1|1|UNPC-CHWS-268|Freq|RAM1|ZDO|C4H6|RG2010|11-Mar-2013|0||# opt=calca ll am1 geom=connectivity||cis-bitadiene_Opt_631G||0,1|C,-0.2056714516, -0.6951657845,0.5765171555|H,-0.4464748418,-1.1031934059,1.5748912104| C,0.2056714516,0.6951657845,0.5765171555|H,0.4464748418,1.1031934059,1 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 15:26:53 2013.