Entering Link 1 = C:\G09W\l1.exe PID= 4932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 13-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Boat\lkr_boa t_ts1_opt3.chk -------------------------------------------------- # opt rb3lyp/6-31g(d) scrf=check geom=connectivity -------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Boat 3rd optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20641 1.07001 0.17837 C 0. 1.3898 -0.41397 C 1.20641 1.07001 0.17837 C 1.20641 -1.07001 0.17837 C 0. -1.3898 -0.41397 C -1.20641 -1.07001 0.17837 H -2.12401 1.27639 -0.34009 H 0. 1.56717 -1.47561 H 0. -1.56717 -1.47561 H -1.28114 -1.09606 1.24958 H -2.12401 -1.27639 -0.34009 H -1.28114 1.09606 1.24958 H 2.12401 1.27639 -0.34009 H 1.28114 1.09606 1.24958 H 1.28114 -1.09606 1.24958 H 2.12401 -1.27639 -0.34009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 estimate D2E/DX2 ! ! R2 R(1,6) 2.14 estimate D2E/DX2 ! ! R3 R(1,7) 1.074 estimate D2E/DX2 ! ! R4 R(1,12) 1.0741 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.14 estimate D2E/DX2 ! ! R8 R(3,13) 1.074 estimate D2E/DX2 ! ! R9 R(3,14) 1.0741 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 estimate D2E/DX2 ! ! R11 R(4,15) 1.0741 estimate D2E/DX2 ! ! R12 R(4,16) 1.074 estimate D2E/DX2 ! ! R13 R(5,6) 1.3815 estimate D2E/DX2 ! ! R14 R(5,9) 1.0764 estimate D2E/DX2 ! ! R15 R(6,10) 1.0741 estimate D2E/DX2 ! ! R16 R(6,11) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3846 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6465 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8641 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0796 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3899 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.6668 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6789 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4545 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4545 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3846 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6465 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8641 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0796 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.3899 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6668 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3846 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.3899 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0796 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8641 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6465 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.6668 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6789 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4545 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4545 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3846 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.3899 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0796 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8641 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6465 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.6668 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.7576 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 93.8564 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -176.025 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -17.411 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 34.4279 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -166.9581 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 120.1411 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -124.3823 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 124.3823 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -115.4767 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -120.1411 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 115.4767 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 64.7576 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 176.025 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -34.4279 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -93.8564 estimate D2E/DX2 ! ! D20 D(8,2,3,13) 17.411 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 166.9581 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -120.1411 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 124.3823 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -124.3823 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 115.4767 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 120.1411 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -115.4767 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -64.7576 estimate D2E/DX2 ! ! D32 D(3,4,5,9) 93.8564 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 34.4279 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -166.9581 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -176.025 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -17.411 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 64.7576 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -34.4279 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 176.025 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -93.8564 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 166.9581 estimate D2E/DX2 ! ! D42 D(9,5,6,11) 17.411 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206411 1.070005 0.178369 2 6 0 0.000000 1.389804 -0.413966 3 6 0 1.206411 1.070005 0.178369 4 6 0 1.206411 -1.070005 0.178369 5 6 0 0.000000 -1.389804 -0.413966 6 6 0 -1.206411 -1.070005 0.178369 7 1 0 -2.124006 1.276389 -0.340089 8 1 0 0.000000 1.567174 -1.475613 9 1 0 0.000000 -1.567174 -1.475613 10 1 0 -1.281139 -1.096060 1.249580 11 1 0 -2.124006 -1.276389 -0.340089 12 1 0 -1.281139 1.096060 1.249580 13 1 0 2.124006 1.276389 -0.340089 14 1 0 1.281139 1.096060 1.249580 15 1 0 1.281139 -1.096060 1.249580 16 1 0 2.124006 -1.276389 -0.340089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381506 0.000000 3 C 2.412822 1.381506 0.000000 4 C 3.225113 2.803025 2.140010 0.000000 5 C 2.803025 2.779609 2.803025 1.381506 0.000000 6 C 2.140010 2.803025 3.225113 2.412822 1.381506 7 H 1.073953 2.128315 3.376844 4.106829 3.409611 8 H 2.106718 1.076362 2.106718 3.338532 3.141785 9 H 3.338532 3.141785 3.338532 2.106718 1.076362 10 H 2.417626 3.253955 3.468031 2.708519 2.120139 11 H 2.572226 3.409611 4.106829 3.376844 2.128315 12 H 1.074131 2.120139 2.708519 3.468031 3.253955 13 H 3.376844 2.128315 1.073953 2.572226 3.409611 14 H 2.708519 2.120139 1.074131 2.417626 3.253955 15 H 3.468031 3.253955 2.417626 1.074131 2.120139 16 H 4.106829 3.409611 2.572226 1.073953 2.128315 6 7 8 9 10 6 C 0.000000 7 H 2.572226 0.000000 8 H 3.338532 2.425979 0.000000 9 H 2.106718 3.726482 3.134348 0.000000 10 H 1.074131 2.977581 4.020051 3.047941 0.000000 11 H 1.073953 2.552778 3.726482 2.425979 1.808311 12 H 2.417626 1.808311 3.047941 4.020051 2.192120 13 H 4.106829 4.248013 2.425979 3.726482 4.444162 14 H 3.468031 3.762258 3.047941 4.020051 3.372041 15 H 2.708519 4.444162 4.020051 3.047941 2.562278 16 H 3.376844 4.956036 3.726482 2.425979 3.762258 11 12 13 14 15 11 H 0.000000 12 H 2.977581 0.000000 13 H 4.956036 3.762258 0.000000 14 H 4.444162 2.562278 1.808311 0.000000 15 H 3.762258 3.372041 2.977581 2.192120 0.000000 16 H 4.248013 4.444162 2.552778 2.977581 1.808311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206411 1.070005 0.178369 2 6 0 0.000000 1.389804 -0.413966 3 6 0 1.206411 1.070005 0.178369 4 6 0 1.206411 -1.070005 0.178369 5 6 0 0.000000 -1.389804 -0.413966 6 6 0 -1.206411 -1.070005 0.178369 7 1 0 -2.124006 1.276389 -0.340089 8 1 0 0.000000 1.567174 -1.475613 9 1 0 0.000000 -1.567174 -1.475613 10 1 0 -1.281139 -1.096060 1.249580 11 1 0 -2.124006 -1.276389 -0.340089 12 1 0 -1.281139 1.096060 1.249580 13 1 0 2.124006 1.276389 -0.340089 14 1 0 1.281139 1.096060 1.249580 15 1 0 1.281139 -1.096060 1.249580 16 1 0 2.124006 -1.276389 -0.340089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346553 3.7586268 2.3800664 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8273070281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=19750711. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540472821 A.U. after 12 cycles Convg = 0.2971D-08 -V/T = 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80357 -0.75958 -0.69098 -0.63895 Alpha occ. eigenvalues -- -0.56786 -0.52638 -0.48255 -0.45113 -0.43957 Alpha occ. eigenvalues -- -0.39945 -0.38161 -0.37376 -0.35301 -0.34429 Alpha occ. eigenvalues -- -0.33462 -0.23464 -0.20692 Alpha virt. eigenvalues -- 0.00095 0.02220 0.09754 0.11806 0.13197 Alpha virt. eigenvalues -- 0.14514 0.14698 0.17900 0.18951 0.19807 Alpha virt. eigenvalues -- 0.20297 0.23937 0.24201 0.26937 0.33066 Alpha virt. eigenvalues -- 0.36952 0.41460 0.48177 0.50545 0.54232 Alpha virt. eigenvalues -- 0.55706 0.55981 0.57935 0.61234 0.62068 Alpha virt. eigenvalues -- 0.64047 0.64991 0.67846 0.72200 0.74159 Alpha virt. eigenvalues -- 0.78734 0.80560 0.84660 0.86288 0.88311 Alpha virt. eigenvalues -- 0.88548 0.89226 0.90475 0.91762 0.93648 Alpha virt. eigenvalues -- 0.95248 0.96991 0.99369 1.02547 1.13151 Alpha virt. eigenvalues -- 1.15343 1.22140 1.24550 1.29272 1.42460 Alpha virt. eigenvalues -- 1.52176 1.55504 1.56335 1.63366 1.66382 Alpha virt. eigenvalues -- 1.73483 1.77610 1.82355 1.86825 1.91865 Alpha virt. eigenvalues -- 1.97175 2.03275 2.05888 2.07537 2.10064 Alpha virt. eigenvalues -- 2.10200 2.17877 2.19780 2.27052 2.27196 Alpha virt. eigenvalues -- 2.32432 2.33687 2.38858 2.52125 2.53126 Alpha virt. eigenvalues -- 2.59513 2.61008 2.77416 2.82975 2.87284 Alpha virt. eigenvalues -- 2.92559 4.14223 4.27744 4.31841 4.40355 Alpha virt. eigenvalues -- 4.43180 4.54723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096505 0.575890 -0.041924 -0.025118 -0.029069 0.108828 2 C 0.575890 4.717999 0.575890 -0.029069 -0.050087 -0.029069 3 C -0.041924 0.575890 5.096505 0.108828 -0.029069 -0.025118 4 C -0.025118 -0.029069 0.108828 5.096505 0.575890 -0.041924 5 C -0.029069 -0.050087 -0.029069 0.575890 4.717999 0.575890 6 C 0.108828 -0.029069 -0.025118 -0.041924 0.575890 5.096505 7 H 0.366576 -0.025934 0.005719 0.000256 0.000407 -0.008852 8 H -0.056211 0.380613 -0.056211 0.000435 -0.001401 0.000435 9 H 0.000435 -0.001401 0.000435 -0.056211 0.380613 -0.056211 10 H -0.014692 -0.001678 0.001409 -0.009739 -0.035268 0.372701 11 H -0.008852 0.000407 0.000256 0.005719 -0.025934 0.366576 12 H 0.372701 -0.035268 -0.009739 0.001409 -0.001678 -0.014692 13 H 0.005719 -0.025934 0.366576 -0.008852 0.000407 0.000256 14 H -0.009739 -0.035268 0.372701 -0.014692 -0.001678 0.001409 15 H 0.001409 -0.001678 -0.014692 0.372701 -0.035268 -0.009739 16 H 0.000256 0.000407 -0.008852 0.366576 -0.025934 0.005719 7 8 9 10 11 12 1 C 0.366576 -0.056211 0.000435 -0.014692 -0.008852 0.372701 2 C -0.025934 0.380613 -0.001401 -0.001678 0.000407 -0.035268 3 C 0.005719 -0.056211 0.000435 0.001409 0.000256 -0.009739 4 C 0.000256 0.000435 -0.056211 -0.009739 0.005719 0.001409 5 C 0.000407 -0.001401 0.380613 -0.035268 -0.025934 -0.001678 6 C -0.008852 0.000435 -0.056211 0.372701 0.366576 -0.014692 7 H 0.567323 -0.007522 0.000077 0.001115 -0.002165 -0.042072 8 H -0.007522 0.619647 -0.000457 -0.000072 0.000077 0.006185 9 H 0.000077 -0.000457 0.619647 0.006185 -0.007522 -0.000072 10 H 0.001115 -0.000072 0.006185 0.574878 -0.042072 -0.005137 11 H -0.002165 0.000077 -0.007522 -0.042072 0.567323 0.001115 12 H -0.042072 0.006185 -0.000072 -0.005137 0.001115 0.574878 13 H -0.000240 -0.007522 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006185 -0.000072 -0.000226 -0.000011 0.005322 15 H -0.000011 -0.000072 0.006185 0.005322 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007522 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005719 -0.009739 0.001409 0.000256 2 C -0.025934 -0.035268 -0.001678 0.000407 3 C 0.366576 0.372701 -0.014692 -0.008852 4 C -0.008852 -0.014692 0.372701 0.366576 5 C 0.000407 -0.001678 -0.035268 -0.025934 6 C 0.000256 0.001409 -0.009739 0.005719 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007522 0.006185 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006185 -0.007522 10 H -0.000011 -0.000226 0.005322 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005322 -0.000226 -0.000011 13 H 0.567323 -0.042072 0.001115 -0.002165 14 H -0.042072 0.574878 -0.005137 0.001115 15 H 0.001115 -0.005137 0.574878 -0.042072 16 H -0.002165 0.001115 -0.042072 0.567323 Mulliken atomic charges: 1 1 C -0.342714 2 C -0.015820 3 C -0.342714 4 C -0.342714 5 C -0.015820 6 C -0.342714 7 H 0.145379 8 H 0.115814 9 H 0.115814 10 H 0.147338 11 H 0.145379 12 H 0.147338 13 H 0.145379 14 H 0.147338 15 H 0.147338 16 H 0.145379 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049997 2 C 0.099994 3 C -0.049997 4 C -0.049997 5 C 0.099994 6 C -0.049997 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 585.5736 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0572 Tot= 0.0572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5349 YY= -42.6456 ZZ= -35.4740 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3499 YY= -4.7608 ZZ= 2.4108 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1652 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5883 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1655 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9903 YYYY= -413.3677 ZZZZ= -93.7809 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8603 XXZZ= -68.7267 YYZZ= -75.5329 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288273070281D+02 E-N=-1.000074221705D+03 KE= 2.325252101265D+02 Symmetry A1 KE= 7.476287017723D+01 Symmetry A2 KE= 3.991016805423D+01 Symmetry B1 KE= 4.140494481239D+01 Symmetry B2 KE= 7.644722708270D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002082800 -0.002427419 -0.001259141 2 6 0.000000000 0.009507292 0.002325265 3 6 0.002082800 -0.002427419 -0.001259141 4 6 0.002082800 0.002427419 -0.001259141 5 6 0.000000000 -0.009507292 0.002325265 6 6 -0.002082800 0.002427419 -0.001259141 7 1 -0.008234565 0.002857910 -0.003818772 8 1 0.000000000 0.001039407 -0.010228429 9 1 0.000000000 -0.001039407 -0.010228429 10 1 -0.001016074 -0.000747569 0.009029495 11 1 -0.008234565 -0.002857910 -0.003818772 12 1 -0.001016074 0.000747569 0.009029495 13 1 0.008234565 0.002857910 -0.003818772 14 1 0.001016074 0.000747569 0.009029495 15 1 0.001016074 -0.000747569 0.009029495 16 1 0.008234565 -0.002857910 -0.003818772 ------------------------------------------------------------------- Cartesian Forces: Max 0.010228429 RMS 0.004884038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012812000 RMS 0.004347795 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00676 0.01524 0.02412 0.02454 0.03765 Eigenvalues --- 0.04413 0.04587 0.05552 0.05665 0.06233 Eigenvalues --- 0.06399 0.06678 0.06693 0.06903 0.07407 Eigenvalues --- 0.07982 0.08083 0.08282 0.08318 0.08323 Eigenvalues --- 0.08817 0.10018 0.11742 0.14988 0.15006 Eigenvalues --- 0.15962 0.19308 0.22147 0.36437 0.36437 Eigenvalues --- 0.36713 0.36713 0.36713 0.36713 0.36735 Eigenvalues --- 0.36735 0.36735 0.36735 0.43671 0.46379 Eigenvalues --- 0.48318 0.48828 RFO step: Lambda=-5.36089264D-03 EMin= 6.75771486D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03041171 RMS(Int)= 0.00012440 Iteration 2 RMS(Cart)= 0.00010071 RMS(Int)= 0.00004994 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004994 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 0.01281 0.00000 0.02595 0.02595 2.63662 R2 4.04403 0.00645 0.00000 0.08925 0.08925 4.13328 R3 2.02948 0.00943 0.00000 0.02530 0.02530 2.05477 R4 2.02981 0.00909 0.00000 0.02441 0.02441 2.05423 R5 2.61067 0.01281 0.00000 0.02595 0.02595 2.63662 R6 2.03403 0.01026 0.00000 0.02775 0.02775 2.06178 R7 4.04403 0.00645 0.00000 0.08925 0.08925 4.13328 R8 2.02948 0.00943 0.00000 0.02530 0.02530 2.05477 R9 2.02981 0.00909 0.00000 0.02441 0.02441 2.05423 R10 2.61067 0.01281 0.00000 0.02595 0.02595 2.63662 R11 2.02981 0.00909 0.00000 0.02441 0.02441 2.05423 R12 2.02948 0.00943 0.00000 0.02530 0.02530 2.05477 R13 2.61067 0.01281 0.00000 0.02595 0.02595 2.63662 R14 2.03403 0.01026 0.00000 0.02775 0.02775 2.06178 R15 2.02981 0.00909 0.00000 0.02441 0.02441 2.05423 R16 2.02948 0.00943 0.00000 0.02530 0.02530 2.05477 A1 1.80440 0.00058 0.00000 0.01115 0.01106 1.81546 A2 2.08823 -0.00013 0.00000 0.00039 0.00025 2.08848 A3 2.07457 -0.00011 0.00000 -0.00387 -0.00390 2.07067 A4 1.76417 0.00089 0.00000 0.00968 0.00968 1.77385 A5 1.59506 -0.00047 0.00000 -0.00203 -0.00199 1.59307 A6 2.00131 -0.00031 0.00000 -0.00674 -0.00678 1.99454 A7 2.12370 0.00036 0.00000 0.00285 0.00273 2.12643 A8 2.04997 -0.00034 0.00000 -0.00531 -0.00538 2.04459 A9 2.04997 -0.00034 0.00000 -0.00531 -0.00538 2.04459 A10 1.80440 0.00058 0.00000 0.01115 0.01106 1.81546 A11 2.08823 -0.00013 0.00000 0.00039 0.00025 2.08848 A12 2.07457 -0.00011 0.00000 -0.00387 -0.00390 2.07067 A13 1.76417 0.00089 0.00000 0.00968 0.00968 1.77385 A14 1.59506 -0.00047 0.00000 -0.00203 -0.00199 1.59307 A15 2.00131 -0.00031 0.00000 -0.00674 -0.00678 1.99454 A16 1.80440 0.00058 0.00000 0.01115 0.01106 1.81546 A17 1.59506 -0.00047 0.00000 -0.00203 -0.00199 1.59307 A18 1.76417 0.00089 0.00000 0.00968 0.00968 1.77385 A19 2.07457 -0.00011 0.00000 -0.00387 -0.00390 2.07067 A20 2.08823 -0.00013 0.00000 0.00039 0.00025 2.08848 A21 2.00131 -0.00031 0.00000 -0.00674 -0.00678 1.99454 A22 2.12370 0.00036 0.00000 0.00285 0.00273 2.12643 A23 2.04997 -0.00034 0.00000 -0.00531 -0.00538 2.04459 A24 2.04997 -0.00034 0.00000 -0.00531 -0.00538 2.04459 A25 1.80440 0.00058 0.00000 0.01115 0.01106 1.81546 A26 1.59506 -0.00047 0.00000 -0.00203 -0.00199 1.59307 A27 1.76417 0.00089 0.00000 0.00968 0.00968 1.77385 A28 2.07457 -0.00011 0.00000 -0.00387 -0.00390 2.07067 A29 2.08823 -0.00013 0.00000 0.00039 0.00025 2.08848 A30 2.00131 -0.00031 0.00000 -0.00674 -0.00678 1.99454 D1 -1.13023 0.00142 0.00000 0.02492 0.02495 -1.10529 D2 1.63810 0.00038 0.00000 0.00031 0.00033 1.63844 D3 -3.07222 -0.00004 0.00000 0.00483 0.00486 -3.06736 D4 -0.30388 -0.00107 0.00000 -0.01978 -0.01976 -0.32364 D5 0.60088 0.00117 0.00000 0.02788 0.02786 0.62874 D6 -2.91397 0.00014 0.00000 0.00327 0.00324 -2.91073 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09686 -0.00015 0.00000 -0.00276 -0.00279 2.09406 D9 -2.17088 -0.00047 0.00000 -0.00898 -0.00905 -2.17993 D10 2.17088 0.00047 0.00000 0.00898 0.00905 2.17993 D11 -2.01545 0.00032 0.00000 0.00622 0.00626 -2.00919 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09686 0.00015 0.00000 0.00276 0.00279 -2.09406 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01545 -0.00032 0.00000 -0.00622 -0.00626 2.00919 D16 1.13023 -0.00142 0.00000 -0.02492 -0.02495 1.10529 D17 3.07222 0.00004 0.00000 -0.00483 -0.00486 3.06736 D18 -0.60088 -0.00117 0.00000 -0.02788 -0.02786 -0.62874 D19 -1.63810 -0.00038 0.00000 -0.00031 -0.00033 -1.63844 D20 0.30388 0.00107 0.00000 0.01978 0.01976 0.32364 D21 2.91397 -0.00014 0.00000 -0.00327 -0.00324 2.91073 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09686 0.00015 0.00000 0.00276 0.00279 -2.09406 D24 2.17088 0.00047 0.00000 0.00898 0.00905 2.17993 D25 -2.17088 -0.00047 0.00000 -0.00898 -0.00905 -2.17993 D26 2.01545 -0.00032 0.00000 -0.00622 -0.00626 2.00919 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09686 -0.00015 0.00000 -0.00276 -0.00279 2.09406 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01545 0.00032 0.00000 0.00622 0.00626 -2.00919 D31 -1.13023 0.00142 0.00000 0.02492 0.02495 -1.10529 D32 1.63810 0.00038 0.00000 0.00031 0.00033 1.63844 D33 0.60088 0.00117 0.00000 0.02788 0.02786 0.62874 D34 -2.91397 0.00014 0.00000 0.00327 0.00324 -2.91073 D35 -3.07222 -0.00004 0.00000 0.00483 0.00486 -3.06736 D36 -0.30388 -0.00107 0.00000 -0.01978 -0.01976 -0.32364 D37 1.13023 -0.00142 0.00000 -0.02492 -0.02495 1.10529 D38 -0.60088 -0.00117 0.00000 -0.02788 -0.02786 -0.62874 D39 3.07222 0.00004 0.00000 -0.00483 -0.00486 3.06736 D40 -1.63810 -0.00038 0.00000 -0.00031 -0.00033 -1.63844 D41 2.91397 -0.00014 0.00000 -0.00327 -0.00324 2.91073 D42 0.30388 0.00107 0.00000 0.01978 0.01976 0.32364 Item Value Threshold Converged? Maximum Force 0.012812 0.000450 NO RMS Force 0.004348 0.000300 NO Maximum Displacement 0.091944 0.001800 NO RMS Displacement 0.030416 0.001200 NO Predicted change in Energy=-2.772920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219332 1.093619 0.176753 2 6 0 0.000000 1.431583 -0.411215 3 6 0 1.219332 1.093619 0.176753 4 6 0 1.219332 -1.093619 0.176753 5 6 0 0.000000 -1.431583 -0.411215 6 6 0 -1.219332 -1.093619 0.176753 7 1 0 -2.147579 1.312890 -0.345342 8 1 0 0.000000 1.615829 -1.486592 9 1 0 0.000000 -1.615829 -1.486592 10 1 0 -1.299633 -1.117824 1.260563 11 1 0 -2.147579 -1.312890 -0.345342 12 1 0 -1.299633 1.117824 1.260563 13 1 0 2.147579 1.312890 -0.345342 14 1 0 1.299633 1.117824 1.260563 15 1 0 1.299633 -1.117824 1.260563 16 1 0 2.147579 -1.312890 -0.345342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395240 0.000000 3 C 2.438663 1.395240 0.000000 4 C 3.275833 2.865156 2.187237 0.000000 5 C 2.865156 2.863167 2.865156 1.395240 0.000000 6 C 2.187237 2.865156 3.275833 2.438663 1.395240 7 H 1.087339 2.151865 3.414198 4.171325 3.485479 8 H 2.127484 1.091046 2.127484 3.405083 3.231587 9 H 3.405083 3.231587 3.405083 2.127484 1.091046 10 H 2.464055 3.314116 3.522826 2.742337 2.140638 11 H 2.631636 3.485479 4.171325 3.414198 2.151865 12 H 1.087050 2.140638 2.742337 3.522826 3.314116 13 H 3.414198 2.151865 1.087339 2.631636 3.485479 14 H 2.742337 2.140638 1.087050 2.464055 3.314116 15 H 3.522826 3.314116 2.464055 1.087050 2.140638 16 H 4.171325 3.485479 2.631636 1.087339 2.151865 6 7 8 9 10 6 C 0.000000 7 H 2.631636 0.000000 8 H 3.405083 2.450779 0.000000 9 H 2.127484 3.806827 3.231657 0.000000 10 H 1.087050 3.034190 4.087635 3.079596 0.000000 11 H 1.087339 2.625779 3.806827 2.450779 1.826470 12 H 2.464055 1.826470 3.079596 4.087635 2.235648 13 H 4.171325 4.295158 2.450779 3.806827 4.513377 14 H 3.522826 3.807920 3.079596 4.087635 3.428456 15 H 2.742337 4.513377 4.087635 3.079596 2.599267 16 H 3.414198 5.034193 3.806827 2.450779 3.807920 11 12 13 14 15 11 H 0.000000 12 H 3.034190 0.000000 13 H 5.034193 3.807920 0.000000 14 H 4.513377 2.599267 1.826470 0.000000 15 H 3.807920 3.428456 3.034190 2.235648 0.000000 16 H 4.295158 4.513377 2.625779 3.034190 1.826470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219332 1.093619 0.176858 2 6 0 0.000000 1.431583 -0.411110 3 6 0 1.219332 1.093619 0.176858 4 6 0 1.219332 -1.093619 0.176858 5 6 0 0.000000 -1.431583 -0.411110 6 6 0 -1.219332 -1.093619 0.176858 7 1 0 -2.147579 1.312890 -0.345238 8 1 0 0.000000 1.615829 -1.486487 9 1 0 0.000000 -1.615829 -1.486487 10 1 0 -1.299633 -1.117824 1.260667 11 1 0 -2.147579 -1.312890 -0.345238 12 1 0 -1.299633 1.117824 1.260667 13 1 0 2.147579 1.312890 -0.345238 14 1 0 1.299633 1.117824 1.260667 15 1 0 1.299633 -1.117824 1.260667 16 1 0 2.147579 -1.312890 -0.345238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4464137 3.5909674 2.2908286 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3977567946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751295. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543010894 A.U. after 11 cycles Convg = 0.4371D-08 -V/T = 2.0103 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 0.000367311 0.000980088 -0.000295035 2 6 0.000000000 -0.001933814 0.000302314 3 6 -0.000367311 0.000980088 -0.000295035 4 6 -0.000367311 -0.000980088 -0.000295035 5 6 0.000000000 0.001933814 0.000302314 6 6 0.000367311 -0.000980088 -0.000295035 7 1 0.000183005 0.000404147 0.000122247 8 1 0.000000000 -0.000106234 -0.000101705 9 1 0.000000000 0.000106234 -0.000101705 10 1 -0.000109526 0.000618391 0.000072483 11 1 0.000183005 -0.000404147 0.000122247 12 1 -0.000109526 -0.000618391 0.000072483 13 1 -0.000183005 0.000404147 0.000122247 14 1 0.000109526 -0.000618391 0.000072483 15 1 0.000109526 0.000618391 0.000072483 16 1 -0.000183005 -0.000404147 0.000122247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933814 RMS 0.000556798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000740897 RMS 0.000293432 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-03 DEPred=-2.77D-03 R= 9.15D-01 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5455D-01 Trust test= 9.15D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01508 0.02419 0.02470 0.03891 Eigenvalues --- 0.04416 0.04517 0.05492 0.05591 0.06255 Eigenvalues --- 0.06425 0.06695 0.06943 0.06959 0.07369 Eigenvalues --- 0.07968 0.08079 0.08331 0.08350 0.08370 Eigenvalues --- 0.08867 0.10116 0.11724 0.14877 0.14901 Eigenvalues --- 0.16104 0.19387 0.22134 0.36009 0.36437 Eigenvalues --- 0.36568 0.36713 0.36713 0.36713 0.36735 Eigenvalues --- 0.36735 0.36735 0.36777 0.43901 0.46527 Eigenvalues --- 0.48285 0.49596 RFO step: Lambda=-6.67944876D-05 EMin= 6.64515553D-03 Quartic linear search produced a step of -0.03443. Iteration 1 RMS(Cart)= 0.00346469 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63662 -0.00067 -0.00089 -0.00008 -0.00097 2.63565 R2 4.13328 -0.00025 -0.00307 0.00051 -0.00257 4.13071 R3 2.05477 -0.00013 -0.00087 0.00087 0.00000 2.05477 R4 2.05423 0.00007 -0.00084 0.00135 0.00051 2.05474 R5 2.63662 -0.00067 -0.00089 -0.00008 -0.00097 2.63565 R6 2.06178 0.00008 -0.00096 0.00156 0.00060 2.06238 R7 4.13328 -0.00025 -0.00307 0.00051 -0.00257 4.13071 R8 2.05477 -0.00013 -0.00087 0.00087 0.00000 2.05477 R9 2.05423 0.00007 -0.00084 0.00135 0.00051 2.05474 R10 2.63662 -0.00067 -0.00089 -0.00008 -0.00097 2.63565 R11 2.05423 0.00007 -0.00084 0.00135 0.00051 2.05474 R12 2.05477 -0.00013 -0.00087 0.00087 0.00000 2.05477 R13 2.63662 -0.00067 -0.00089 -0.00008 -0.00097 2.63565 R14 2.06178 0.00008 -0.00096 0.00156 0.00060 2.06238 R15 2.05423 0.00007 -0.00084 0.00135 0.00051 2.05474 R16 2.05477 -0.00013 -0.00087 0.00087 0.00000 2.05477 A1 1.81546 -0.00024 -0.00038 -0.00299 -0.00336 1.81210 A2 2.08848 -0.00015 -0.00001 -0.00033 -0.00033 2.08815 A3 2.07067 0.00027 0.00013 0.00212 0.00224 2.07291 A4 1.77385 0.00042 -0.00033 0.00438 0.00405 1.77790 A5 1.59307 -0.00035 0.00007 -0.00435 -0.00428 1.58878 A6 1.99454 -0.00002 0.00023 -0.00021 0.00002 1.99456 A7 2.12643 0.00074 -0.00009 0.00277 0.00267 2.12910 A8 2.04459 -0.00030 0.00019 -0.00028 -0.00010 2.04448 A9 2.04459 -0.00030 0.00019 -0.00028 -0.00010 2.04448 A10 1.81546 -0.00024 -0.00038 -0.00299 -0.00336 1.81210 A11 2.08848 -0.00015 -0.00001 -0.00033 -0.00033 2.08815 A12 2.07067 0.00027 0.00013 0.00212 0.00224 2.07291 A13 1.77385 0.00042 -0.00033 0.00438 0.00405 1.77790 A14 1.59307 -0.00035 0.00007 -0.00435 -0.00428 1.58878 A15 1.99454 -0.00002 0.00023 -0.00021 0.00002 1.99456 A16 1.81546 -0.00024 -0.00038 -0.00299 -0.00336 1.81210 A17 1.59307 -0.00035 0.00007 -0.00435 -0.00428 1.58878 A18 1.77385 0.00042 -0.00033 0.00438 0.00405 1.77790 A19 2.07067 0.00027 0.00013 0.00212 0.00224 2.07291 A20 2.08848 -0.00015 -0.00001 -0.00033 -0.00033 2.08815 A21 1.99454 -0.00002 0.00023 -0.00021 0.00002 1.99456 A22 2.12643 0.00074 -0.00009 0.00277 0.00267 2.12910 A23 2.04459 -0.00030 0.00019 -0.00028 -0.00010 2.04448 A24 2.04459 -0.00030 0.00019 -0.00028 -0.00010 2.04448 A25 1.81546 -0.00024 -0.00038 -0.00299 -0.00336 1.81210 A26 1.59307 -0.00035 0.00007 -0.00435 -0.00428 1.58878 A27 1.77385 0.00042 -0.00033 0.00438 0.00405 1.77790 A28 2.07067 0.00027 0.00013 0.00212 0.00224 2.07291 A29 2.08848 -0.00015 -0.00001 -0.00033 -0.00033 2.08815 A30 1.99454 -0.00002 0.00023 -0.00021 0.00002 1.99456 D1 -1.10529 -0.00008 -0.00086 -0.00475 -0.00561 -1.11089 D2 1.63844 0.00023 -0.00001 0.00136 0.00135 1.63978 D3 -3.06736 -0.00035 -0.00017 -0.00794 -0.00811 -3.07547 D4 -0.32364 -0.00005 0.00068 -0.00184 -0.00116 -0.32480 D5 0.62874 -0.00054 -0.00096 -0.01098 -0.01194 0.61680 D6 -2.91073 -0.00024 -0.00011 -0.00487 -0.00499 -2.91571 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09406 0.00014 0.00010 0.00039 0.00050 2.09457 D9 -2.17993 0.00008 0.00031 -0.00033 -0.00001 -2.17994 D10 2.17993 -0.00008 -0.00031 0.00033 0.00001 2.17994 D11 -2.00919 0.00005 -0.00022 0.00072 0.00051 -2.00868 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09406 -0.00014 -0.00010 -0.00039 -0.00050 -2.09457 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00919 -0.00005 0.00022 -0.00072 -0.00051 2.00868 D16 1.10529 0.00008 0.00086 0.00475 0.00561 1.11089 D17 3.06736 0.00035 0.00017 0.00794 0.00811 3.07547 D18 -0.62874 0.00054 0.00096 0.01098 0.01194 -0.61680 D19 -1.63844 -0.00023 0.00001 -0.00136 -0.00135 -1.63978 D20 0.32364 0.00005 -0.00068 0.00184 0.00116 0.32480 D21 2.91073 0.00024 0.00011 0.00487 0.00499 2.91571 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09406 -0.00014 -0.00010 -0.00039 -0.00050 -2.09457 D24 2.17993 -0.00008 -0.00031 0.00033 0.00001 2.17994 D25 -2.17993 0.00008 0.00031 -0.00033 -0.00001 -2.17994 D26 2.00919 -0.00005 0.00022 -0.00072 -0.00051 2.00868 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09406 0.00014 0.00010 0.00039 0.00050 2.09457 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00919 0.00005 -0.00022 0.00072 0.00051 -2.00868 D31 -1.10529 -0.00008 -0.00086 -0.00475 -0.00561 -1.11089 D32 1.63844 0.00023 -0.00001 0.00136 0.00135 1.63978 D33 0.62874 -0.00054 -0.00096 -0.01098 -0.01194 0.61680 D34 -2.91073 -0.00024 -0.00011 -0.00487 -0.00499 -2.91571 D35 -3.06736 -0.00035 -0.00017 -0.00794 -0.00811 -3.07547 D36 -0.32364 -0.00005 0.00068 -0.00184 -0.00116 -0.32480 D37 1.10529 0.00008 0.00086 0.00475 0.00561 1.11089 D38 -0.62874 0.00054 0.00096 0.01098 0.01194 -0.61680 D39 3.06736 0.00035 0.00017 0.00794 0.00811 3.07547 D40 -1.63844 -0.00023 0.00001 -0.00136 -0.00135 -1.63978 D41 2.91073 0.00024 0.00011 0.00487 0.00499 2.91571 D42 0.32364 0.00005 -0.00068 0.00184 0.00116 0.32480 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.010627 0.001800 NO RMS Displacement 0.003468 0.001200 NO Predicted change in Energy=-3.602346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219786 1.092940 0.176684 2 6 0 0.000000 1.426231 -0.411785 3 6 0 1.219786 1.092940 0.176684 4 6 0 1.219786 -1.092940 0.176684 5 6 0 0.000000 -1.426231 -0.411785 6 6 0 -1.219786 -1.092940 0.176684 7 1 0 -2.147355 1.316523 -0.344786 8 1 0 0.000000 1.610205 -1.487531 9 1 0 0.000000 -1.610205 -1.487531 10 1 0 -1.300455 -1.112497 1.260831 11 1 0 -2.147355 -1.316523 -0.344786 12 1 0 -1.300455 1.112497 1.260831 13 1 0 2.147355 1.316523 -0.344786 14 1 0 1.300455 1.112497 1.260831 15 1 0 1.300455 -1.112497 1.260831 16 1 0 2.147355 -1.316523 -0.344786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394725 0.000000 3 C 2.439573 1.394725 0.000000 4 C 3.275604 2.860139 2.185879 0.000000 5 C 2.860139 2.852462 2.860139 1.394725 0.000000 6 C 2.185879 2.860139 3.275604 2.439573 1.394725 7 H 1.087338 2.151199 3.414610 4.173138 3.484010 8 H 2.127217 1.091364 2.127217 3.400659 3.221362 9 H 3.400659 3.221362 3.400659 2.127217 1.091364 10 H 2.458827 3.306655 3.520077 2.743606 2.141789 11 H 2.633975 3.484010 4.173138 3.414610 2.151199 12 H 1.087320 2.141789 2.743606 3.520077 3.306655 13 H 3.414610 2.151199 1.087338 2.633975 3.484010 14 H 2.743606 2.141789 1.087320 2.458827 3.306655 15 H 3.520077 3.306655 2.458827 1.087320 2.141789 16 H 4.173138 3.484010 2.633975 1.087338 2.151199 6 7 8 9 10 6 C 0.000000 7 H 2.633975 0.000000 8 H 3.400659 2.450152 0.000000 9 H 2.127217 3.805619 3.220410 0.000000 10 H 1.087320 3.032389 4.081395 3.080972 0.000000 11 H 1.087338 2.633046 3.805619 2.450152 1.826711 12 H 2.458827 1.826711 3.080972 4.081395 2.224993 13 H 4.173138 4.294710 2.450152 3.805619 4.512819 14 H 3.520077 3.808809 3.080972 4.081395 3.422767 15 H 2.743606 4.512819 4.081395 3.080972 2.600911 16 H 3.414610 5.037605 3.805619 2.450152 3.808809 11 12 13 14 15 11 H 0.000000 12 H 3.032389 0.000000 13 H 5.037605 3.808809 0.000000 14 H 4.512819 2.600911 1.826711 0.000000 15 H 3.808809 3.422767 3.032389 2.224993 0.000000 16 H 4.294710 4.512819 2.633046 3.032389 1.826711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219786 1.092940 0.176942 2 6 0 0.000000 1.426231 -0.411527 3 6 0 1.219786 1.092940 0.176942 4 6 0 1.219786 -1.092940 0.176942 5 6 0 0.000000 -1.426231 -0.411527 6 6 0 -1.219786 -1.092940 0.176942 7 1 0 -2.147355 1.316523 -0.344528 8 1 0 0.000000 1.610205 -1.487272 9 1 0 0.000000 -1.610205 -1.487272 10 1 0 -1.300455 -1.112497 1.261090 11 1 0 -2.147355 -1.316523 -0.344528 12 1 0 -1.300455 1.112497 1.261090 13 1 0 2.147355 1.316523 -0.344528 14 1 0 1.300455 1.112497 1.261090 15 1 0 1.300455 -1.112497 1.261090 16 1 0 2.147355 -1.316523 -0.344528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434966 3.6029400 2.2952640 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5199638047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19751295. SCF Done: E(RB3LYP) = -234.543056254 A.U. after 7 cycles Convg = 0.8894D-08 -V/T = 2.0102 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 0.000276663 0.000791252 -0.000131893 2 6 0.000000000 -0.000450097 0.000346232 3 6 -0.000276663 0.000791252 -0.000131893 4 6 -0.000276663 -0.000791252 -0.000131893 5 6 0.000000000 0.000450097 0.000346232 6 6 0.000276663 -0.000791252 -0.000131893 7 1 0.000167955 0.000191250 0.000083061 8 1 0.000000000 -0.000077486 0.000140897 9 1 0.000000000 0.000077486 0.000140897 10 1 0.000013216 0.000200375 -0.000194732 11 1 0.000167955 -0.000191250 0.000083061 12 1 0.000013216 -0.000200375 -0.000194732 13 1 -0.000167955 0.000191250 0.000083061 14 1 -0.000013216 -0.000200375 -0.000194732 15 1 -0.000013216 0.000200375 -0.000194732 16 1 -0.000167955 -0.000191250 0.000083061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791252 RMS 0.000294973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000566211 RMS 0.000178801 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.54D-05 DEPred=-3.60D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 3.62D-02 DXNew= 8.4853D-01 1.0861D-01 Trust test= 1.26D+00 RLast= 3.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00667 0.01512 0.02256 0.02464 0.02797 Eigenvalues --- 0.04389 0.04525 0.05487 0.05576 0.06261 Eigenvalues --- 0.06443 0.06698 0.06934 0.07328 0.07946 Eigenvalues --- 0.07957 0.08074 0.08332 0.08363 0.08878 Eigenvalues --- 0.09101 0.10096 0.10478 0.14916 0.14939 Eigenvalues --- 0.16055 0.19382 0.21835 0.36437 0.36465 Eigenvalues --- 0.36698 0.36713 0.36713 0.36713 0.36735 Eigenvalues --- 0.36735 0.36735 0.37342 0.43877 0.46512 Eigenvalues --- 0.48036 0.48299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.98917715D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33165 -0.33165 Iteration 1 RMS(Cart)= 0.00322166 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63565 -0.00057 -0.00032 -0.00140 -0.00172 2.63393 R2 4.13071 0.00052 -0.00085 0.01084 0.00999 4.14070 R3 2.05477 -0.00014 0.00000 -0.00036 -0.00036 2.05441 R4 2.05474 -0.00020 0.00017 -0.00056 -0.00039 2.05434 R5 2.63565 -0.00057 -0.00032 -0.00140 -0.00172 2.63393 R6 2.06238 -0.00015 0.00020 -0.00037 -0.00017 2.06221 R7 4.13071 0.00052 -0.00085 0.01084 0.00999 4.14070 R8 2.05477 -0.00014 0.00000 -0.00036 -0.00036 2.05441 R9 2.05474 -0.00020 0.00017 -0.00056 -0.00039 2.05434 R10 2.63565 -0.00057 -0.00032 -0.00140 -0.00172 2.63393 R11 2.05474 -0.00020 0.00017 -0.00056 -0.00039 2.05434 R12 2.05477 -0.00014 0.00000 -0.00036 -0.00036 2.05441 R13 2.63565 -0.00057 -0.00032 -0.00140 -0.00172 2.63393 R14 2.06238 -0.00015 0.00020 -0.00037 -0.00017 2.06221 R15 2.05474 -0.00020 0.00017 -0.00056 -0.00039 2.05434 R16 2.05477 -0.00014 0.00000 -0.00036 -0.00036 2.05441 A1 1.81210 -0.00002 -0.00111 -0.00046 -0.00157 1.81052 A2 2.08815 -0.00009 -0.00011 -0.00049 -0.00060 2.08755 A3 2.07291 0.00007 0.00074 0.00038 0.00111 2.07402 A4 1.77790 0.00021 0.00134 0.00300 0.00434 1.78224 A5 1.58878 -0.00017 -0.00142 -0.00249 -0.00391 1.58487 A6 1.99456 0.00002 0.00001 0.00006 0.00008 1.99464 A7 2.12910 0.00020 0.00089 0.00115 0.00204 2.13114 A8 2.04448 -0.00009 -0.00003 -0.00029 -0.00034 2.04415 A9 2.04448 -0.00009 -0.00003 -0.00029 -0.00034 2.04415 A10 1.81210 -0.00002 -0.00111 -0.00046 -0.00157 1.81052 A11 2.08815 -0.00009 -0.00011 -0.00049 -0.00060 2.08755 A12 2.07291 0.00007 0.00074 0.00038 0.00111 2.07402 A13 1.77790 0.00021 0.00134 0.00300 0.00434 1.78224 A14 1.58878 -0.00017 -0.00142 -0.00249 -0.00391 1.58487 A15 1.99456 0.00002 0.00001 0.00006 0.00008 1.99464 A16 1.81210 -0.00002 -0.00111 -0.00046 -0.00157 1.81052 A17 1.58878 -0.00017 -0.00142 -0.00249 -0.00391 1.58487 A18 1.77790 0.00021 0.00134 0.00300 0.00434 1.78224 A19 2.07291 0.00007 0.00074 0.00038 0.00111 2.07402 A20 2.08815 -0.00009 -0.00011 -0.00049 -0.00060 2.08755 A21 1.99456 0.00002 0.00001 0.00006 0.00008 1.99464 A22 2.12910 0.00020 0.00089 0.00115 0.00204 2.13114 A23 2.04448 -0.00009 -0.00003 -0.00029 -0.00034 2.04415 A24 2.04448 -0.00009 -0.00003 -0.00029 -0.00034 2.04415 A25 1.81210 -0.00002 -0.00111 -0.00046 -0.00157 1.81052 A26 1.58878 -0.00017 -0.00142 -0.00249 -0.00391 1.58487 A27 1.77790 0.00021 0.00134 0.00300 0.00434 1.78224 A28 2.07291 0.00007 0.00074 0.00038 0.00111 2.07402 A29 2.08815 -0.00009 -0.00011 -0.00049 -0.00060 2.08755 A30 1.99456 0.00002 0.00001 0.00006 0.00008 1.99464 D1 -1.11089 0.00007 -0.00186 -0.00031 -0.00217 -1.11306 D2 1.63978 0.00012 0.00045 0.00122 0.00167 1.64145 D3 -3.07547 -0.00013 -0.00269 -0.00350 -0.00619 -3.08166 D4 -0.32480 -0.00008 -0.00039 -0.00197 -0.00235 -0.32715 D5 0.61680 -0.00012 -0.00396 -0.00343 -0.00739 0.60941 D6 -2.91571 -0.00007 -0.00165 -0.00189 -0.00355 -2.91926 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09457 0.00002 0.00017 -0.00042 -0.00024 2.09433 D9 -2.17994 0.00002 0.00000 -0.00060 -0.00060 -2.18054 D10 2.17994 -0.00002 0.00000 0.00060 0.00060 2.18054 D11 -2.00868 0.00000 0.00017 0.00018 0.00036 -2.00832 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09457 -0.00002 -0.00017 0.00042 0.00024 -2.09433 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00868 0.00000 -0.00017 -0.00018 -0.00036 2.00832 D16 1.11089 -0.00007 0.00186 0.00031 0.00217 1.11306 D17 3.07547 0.00013 0.00269 0.00350 0.00619 3.08166 D18 -0.61680 0.00012 0.00396 0.00343 0.00739 -0.60941 D19 -1.63978 -0.00012 -0.00045 -0.00122 -0.00167 -1.64145 D20 0.32480 0.00008 0.00039 0.00197 0.00235 0.32715 D21 2.91571 0.00007 0.00165 0.00189 0.00355 2.91926 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09457 -0.00002 -0.00017 0.00042 0.00024 -2.09433 D24 2.17994 -0.00002 0.00000 0.00060 0.00060 2.18054 D25 -2.17994 0.00002 0.00000 -0.00060 -0.00060 -2.18054 D26 2.00868 0.00000 -0.00017 -0.00018 -0.00036 2.00832 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09457 0.00002 0.00017 -0.00042 -0.00024 2.09433 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00868 0.00000 0.00017 0.00018 0.00036 -2.00832 D31 -1.11089 0.00007 -0.00186 -0.00031 -0.00217 -1.11306 D32 1.63978 0.00012 0.00045 0.00122 0.00167 1.64145 D33 0.61680 -0.00012 -0.00396 -0.00343 -0.00739 0.60941 D34 -2.91571 -0.00007 -0.00165 -0.00189 -0.00355 -2.91926 D35 -3.07547 -0.00013 -0.00269 -0.00350 -0.00619 -3.08166 D36 -0.32480 -0.00008 -0.00039 -0.00197 -0.00235 -0.32715 D37 1.11089 -0.00007 0.00186 0.00031 0.00217 1.11306 D38 -0.61680 0.00012 0.00396 0.00343 0.00739 -0.60941 D39 3.07547 0.00013 0.00269 0.00350 0.00619 3.08166 D40 -1.63978 -0.00012 -0.00045 -0.00122 -0.00167 -1.64145 D41 2.91571 0.00007 0.00165 0.00189 0.00355 2.91926 D42 0.32480 0.00008 0.00039 0.00197 0.00235 0.32715 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.013642 0.001800 NO RMS Displacement 0.003224 0.001200 NO Predicted change in Energy=-1.564977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219677 1.095583 0.176345 2 6 0 0.000000 1.426526 -0.411517 3 6 0 1.219677 1.095583 0.176345 4 6 0 1.219677 -1.095583 0.176345 5 6 0 0.000000 -1.426526 -0.411517 6 6 0 -1.219677 -1.095583 0.176345 7 1 0 -2.146348 1.323742 -0.344339 8 1 0 0.000000 1.611253 -1.487040 9 1 0 0.000000 -1.611253 -1.487040 10 1 0 -1.300475 -1.110886 1.260343 11 1 0 -2.146348 -1.323742 -0.344339 12 1 0 -1.300475 1.110886 1.260343 13 1 0 2.146348 1.323742 -0.344339 14 1 0 1.300475 1.110886 1.260343 15 1 0 1.300475 -1.110886 1.260343 16 1 0 2.146348 -1.323742 -0.344339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393814 0.000000 3 C 2.439354 1.393814 0.000000 4 C 3.278971 2.862556 2.191165 0.000000 5 C 2.862556 2.853053 2.862556 1.393814 0.000000 6 C 2.191165 2.862556 3.278971 2.439354 1.393814 7 H 1.087146 2.149857 3.413691 4.177842 3.489312 8 H 2.126118 1.091272 2.126118 3.403149 3.222554 9 H 3.403149 3.222554 3.403149 2.126118 1.091272 10 H 2.459691 3.305270 3.520613 2.743438 2.141490 11 H 2.642530 3.489312 4.177842 3.413691 2.149857 12 H 1.087113 2.141490 2.743438 3.520613 3.305270 13 H 3.413691 2.149857 1.087146 2.642530 3.489312 14 H 2.743438 2.141490 1.087113 2.459691 3.305270 15 H 3.520613 3.305270 2.459691 1.087113 2.141490 16 H 4.177842 3.489312 2.642530 1.087146 2.149857 6 7 8 9 10 6 C 0.000000 7 H 2.642530 0.000000 8 H 3.403149 2.448517 0.000000 9 H 2.126118 3.811400 3.222506 0.000000 10 H 1.087113 3.036102 4.080366 3.080538 0.000000 11 H 1.087146 2.647485 3.811400 2.448517 1.826420 12 H 2.459691 1.826420 3.080538 4.080366 2.221771 13 H 4.177842 4.292695 2.448517 3.811400 4.514754 14 H 3.520613 3.808004 3.080538 4.080366 3.420703 15 H 2.743438 4.514754 4.080366 3.080538 2.600950 16 H 3.413691 5.043452 3.811400 2.448517 3.808004 11 12 13 14 15 11 H 0.000000 12 H 3.036102 0.000000 13 H 5.043452 3.808004 0.000000 14 H 4.514754 2.600950 1.826420 0.000000 15 H 3.808004 3.420703 3.036102 2.221771 0.000000 16 H 4.292695 4.514754 2.647485 3.036102 1.826420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219677 1.095583 0.176693 2 6 0 0.000000 1.426526 -0.411169 3 6 0 1.219677 1.095583 0.176693 4 6 0 1.219677 -1.095583 0.176693 5 6 0 0.000000 -1.426526 -0.411169 6 6 0 -1.219677 -1.095583 0.176693 7 1 0 -2.146348 1.323742 -0.343991 8 1 0 0.000000 1.611253 -1.486693 9 1 0 0.000000 -1.611253 -1.486693 10 1 0 -1.300475 -1.110886 1.260690 11 1 0 -2.146348 -1.323742 -0.343991 12 1 0 -1.300475 1.110886 1.260690 13 1 0 2.146348 1.323742 -0.343991 14 1 0 1.300475 1.110886 1.260690 15 1 0 1.300475 -1.110886 1.260690 16 1 0 2.146348 -1.323742 -0.343991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454661 3.5940562 2.2917563 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4617303925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19751295. SCF Done: E(RB3LYP) = -234.543076618 A.U. after 8 cycles Convg = 0.2332D-08 -V/T = 2.0102 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 -0.000142783 0.000612830 0.000103392 2 6 0.000000000 -0.000193122 -0.000088177 3 6 0.000142783 0.000612830 0.000103392 4 6 0.000142783 -0.000612830 0.000103392 5 6 0.000000000 0.000193122 -0.000088177 6 6 -0.000142783 -0.000612830 0.000103392 7 1 0.000000543 -0.000066822 -0.000010776 8 1 0.000000000 0.000062092 0.000087262 9 1 0.000000000 -0.000062092 0.000087262 10 1 0.000039758 0.000068428 -0.000092158 11 1 0.000000543 0.000066822 -0.000010776 12 1 0.000039758 -0.000068428 -0.000092158 13 1 -0.000000543 -0.000066822 -0.000010776 14 1 -0.000039758 -0.000068428 -0.000092158 15 1 -0.000039758 0.000068428 -0.000092158 16 1 -0.000000543 0.000066822 -0.000010776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612830 RMS 0.000194560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000412064 RMS 0.000073722 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.04D-05 DEPred=-1.56D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 2.92D-02 DXNew= 8.4853D-01 8.7487D-02 Trust test= 1.30D+00 RLast= 2.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00666 0.01514 0.01680 0.02462 0.02495 Eigenvalues --- 0.04368 0.04525 0.05476 0.05744 0.06268 Eigenvalues --- 0.06462 0.06703 0.06920 0.07022 0.07523 Eigenvalues --- 0.07928 0.08071 0.08321 0.08363 0.08647 Eigenvalues --- 0.08893 0.10091 0.12293 0.14939 0.14960 Eigenvalues --- 0.16027 0.19380 0.21932 0.36437 0.36498 Eigenvalues --- 0.36713 0.36713 0.36713 0.36735 0.36735 Eigenvalues --- 0.36735 0.36788 0.38608 0.43886 0.46513 Eigenvalues --- 0.48306 0.51261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.04489879D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46912 -0.51323 0.04411 Iteration 1 RMS(Cart)= 0.00221755 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63393 0.00007 -0.00076 0.00045 -0.00032 2.63361 R2 4.14070 0.00041 0.00480 0.00589 0.01069 4.15139 R3 2.05441 -0.00001 -0.00017 0.00013 -0.00004 2.05437 R4 2.05434 -0.00010 -0.00021 -0.00006 -0.00027 2.05408 R5 2.63393 0.00007 -0.00076 0.00045 -0.00032 2.63361 R6 2.06221 -0.00008 -0.00011 0.00000 -0.00011 2.06209 R7 4.14070 0.00041 0.00480 0.00589 0.01069 4.15139 R8 2.05441 -0.00001 -0.00017 0.00013 -0.00004 2.05437 R9 2.05434 -0.00010 -0.00021 -0.00006 -0.00027 2.05408 R10 2.63393 0.00007 -0.00076 0.00045 -0.00032 2.63361 R11 2.05434 -0.00010 -0.00021 -0.00006 -0.00027 2.05408 R12 2.05441 -0.00001 -0.00017 0.00013 -0.00004 2.05437 R13 2.63393 0.00007 -0.00076 0.00045 -0.00032 2.63361 R14 2.06221 -0.00008 -0.00011 0.00000 -0.00011 2.06209 R15 2.05434 -0.00010 -0.00021 -0.00006 -0.00027 2.05408 R16 2.05441 -0.00001 -0.00017 0.00013 -0.00004 2.05437 A1 1.81052 -0.00001 -0.00059 -0.00082 -0.00141 1.80911 A2 2.08755 0.00003 -0.00027 0.00056 0.00030 2.08785 A3 2.07402 0.00000 0.00042 0.00026 0.00068 2.07470 A4 1.78224 -0.00002 0.00186 -0.00046 0.00140 1.78364 A5 1.58487 -0.00004 -0.00165 -0.00118 -0.00282 1.58205 A6 1.99464 0.00002 0.00003 0.00046 0.00049 1.99513 A7 2.13114 0.00006 0.00084 0.00079 0.00163 2.13277 A8 2.04415 -0.00002 -0.00015 0.00010 -0.00005 2.04409 A9 2.04415 -0.00002 -0.00015 0.00010 -0.00005 2.04409 A10 1.81052 -0.00001 -0.00059 -0.00082 -0.00141 1.80911 A11 2.08755 0.00003 -0.00027 0.00056 0.00030 2.08785 A12 2.07402 0.00000 0.00042 0.00026 0.00068 2.07470 A13 1.78224 -0.00002 0.00186 -0.00046 0.00140 1.78364 A14 1.58487 -0.00004 -0.00165 -0.00118 -0.00282 1.58205 A15 1.99464 0.00002 0.00003 0.00046 0.00049 1.99513 A16 1.81052 -0.00001 -0.00059 -0.00082 -0.00141 1.80911 A17 1.58487 -0.00004 -0.00165 -0.00118 -0.00282 1.58205 A18 1.78224 -0.00002 0.00186 -0.00046 0.00140 1.78364 A19 2.07402 0.00000 0.00042 0.00026 0.00068 2.07470 A20 2.08755 0.00003 -0.00027 0.00056 0.00030 2.08785 A21 1.99464 0.00002 0.00003 0.00046 0.00049 1.99513 A22 2.13114 0.00006 0.00084 0.00079 0.00163 2.13277 A23 2.04415 -0.00002 -0.00015 0.00010 -0.00005 2.04409 A24 2.04415 -0.00002 -0.00015 0.00010 -0.00005 2.04409 A25 1.81052 -0.00001 -0.00059 -0.00082 -0.00141 1.80911 A26 1.58487 -0.00004 -0.00165 -0.00118 -0.00282 1.58205 A27 1.78224 -0.00002 0.00186 -0.00046 0.00140 1.78364 A28 2.07402 0.00000 0.00042 0.00026 0.00068 2.07470 A29 2.08755 0.00003 -0.00027 0.00056 0.00030 2.08785 A30 1.99464 0.00002 0.00003 0.00046 0.00049 1.99513 D1 -1.11306 0.00000 -0.00077 -0.00129 -0.00207 -1.11513 D2 1.64145 0.00004 0.00072 0.00163 0.00235 1.64380 D3 -3.08166 0.00003 -0.00255 -0.00041 -0.00296 -3.08462 D4 -0.32715 0.00006 -0.00105 0.00251 0.00146 -0.32569 D5 0.60941 -0.00006 -0.00294 -0.00310 -0.00604 0.60337 D6 -2.91926 -0.00003 -0.00144 -0.00017 -0.00162 -2.92088 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09433 -0.00002 -0.00013 -0.00020 -0.00033 2.09400 D9 -2.18054 -0.00002 -0.00028 -0.00007 -0.00035 -2.18089 D10 2.18054 0.00002 0.00028 0.00007 0.00035 2.18089 D11 -2.00832 0.00000 0.00015 -0.00013 0.00002 -2.00830 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09433 0.00002 0.00013 0.00020 0.00033 -2.09400 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00832 0.00000 -0.00015 0.00013 -0.00002 2.00830 D16 1.11306 0.00000 0.00077 0.00129 0.00207 1.11513 D17 3.08166 -0.00003 0.00255 0.00041 0.00296 3.08462 D18 -0.60941 0.00006 0.00294 0.00310 0.00604 -0.60337 D19 -1.64145 -0.00004 -0.00072 -0.00163 -0.00235 -1.64380 D20 0.32715 -0.00006 0.00105 -0.00251 -0.00146 0.32569 D21 2.91926 0.00003 0.00144 0.00017 0.00162 2.92088 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09433 0.00002 0.00013 0.00020 0.00033 -2.09400 D24 2.18054 0.00002 0.00028 0.00007 0.00035 2.18089 D25 -2.18054 -0.00002 -0.00028 -0.00007 -0.00035 -2.18089 D26 2.00832 0.00000 -0.00015 0.00013 -0.00002 2.00830 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09433 -0.00002 -0.00013 -0.00020 -0.00033 2.09400 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00832 0.00000 0.00015 -0.00013 0.00002 -2.00830 D31 -1.11306 0.00000 -0.00077 -0.00129 -0.00207 -1.11513 D32 1.64145 0.00004 0.00072 0.00163 0.00235 1.64380 D33 0.60941 -0.00006 -0.00294 -0.00310 -0.00604 0.60337 D34 -2.91926 -0.00003 -0.00144 -0.00017 -0.00162 -2.92088 D35 -3.08166 0.00003 -0.00255 -0.00041 -0.00296 -3.08462 D36 -0.32715 0.00006 -0.00105 0.00251 0.00146 -0.32569 D37 1.11306 0.00000 0.00077 0.00129 0.00207 1.11513 D38 -0.60941 0.00006 0.00294 0.00310 0.00604 -0.60337 D39 3.08166 -0.00003 0.00255 0.00041 0.00296 3.08462 D40 -1.64145 -0.00004 -0.00072 -0.00163 -0.00235 -1.64380 D41 2.91926 0.00003 0.00144 0.00017 0.00162 2.92088 D42 0.32715 -0.00006 0.00105 -0.00251 -0.00146 0.32569 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.008141 0.001800 NO RMS Displacement 0.002219 0.001200 NO Predicted change in Energy=-5.600369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220078 1.098410 0.176222 2 6 0 0.000000 1.427405 -0.411501 3 6 0 1.220078 1.098410 0.176222 4 6 0 1.220078 -1.098410 0.176222 5 6 0 0.000000 -1.427405 -0.411501 6 6 0 -1.220078 -1.098410 0.176222 7 1 0 -2.146518 1.328050 -0.344177 8 1 0 0.000000 1.613667 -1.486699 9 1 0 0.000000 -1.613667 -1.486699 10 1 0 -1.300752 -1.110641 1.260125 11 1 0 -2.146518 -1.328050 -0.344177 12 1 0 -1.300752 1.110641 1.260125 13 1 0 2.146518 1.328050 -0.344177 14 1 0 1.300752 1.110641 1.260125 15 1 0 1.300752 -1.110641 1.260125 16 1 0 2.146518 -1.328050 -0.344177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393645 0.000000 3 C 2.440156 1.393645 0.000000 4 C 3.283349 2.865965 2.196821 0.000000 5 C 2.865965 2.854810 2.865965 1.393645 0.000000 6 C 2.196821 2.865965 3.283349 2.440156 1.393645 7 H 1.087125 2.149870 3.414310 4.182403 3.493509 8 H 2.125885 1.091213 2.125885 3.407237 3.225550 9 H 3.407237 3.225550 3.407237 2.125885 1.091213 10 H 2.461963 3.305747 3.522689 2.744008 2.141641 11 H 2.648927 3.493509 4.182403 3.414310 2.149870 12 H 1.086970 2.141641 2.744008 3.522689 3.305747 13 H 3.414310 2.149870 1.087125 2.648927 3.493509 14 H 2.744008 2.141641 1.086970 2.461963 3.305747 15 H 3.522689 3.305747 2.461963 1.086970 2.141641 16 H 4.182403 3.493509 2.648927 1.087125 2.149870 6 7 8 9 10 6 C 0.000000 7 H 2.648927 0.000000 8 H 3.407237 2.448361 0.000000 9 H 2.125885 3.816621 3.227334 0.000000 10 H 1.086970 3.039131 4.081526 3.080590 0.000000 11 H 1.087125 2.656100 3.816621 2.448361 1.826574 12 H 2.461963 1.826574 3.080590 4.081526 2.221282 13 H 4.182403 4.293035 2.448361 3.816621 4.517152 14 H 3.522689 3.808506 3.080590 4.081526 3.420806 15 H 2.744008 4.517152 4.081526 3.080590 2.601503 16 H 3.414310 5.048269 3.816621 2.448361 3.808506 11 12 13 14 15 11 H 0.000000 12 H 3.039131 0.000000 13 H 5.048269 3.808506 0.000000 14 H 4.517152 2.601503 1.826574 0.000000 15 H 3.808506 3.420806 3.039131 2.221282 0.000000 16 H 4.293035 4.517152 2.656100 3.039131 1.826574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220078 1.098410 0.176620 2 6 0 0.000000 1.427405 -0.411103 3 6 0 1.220078 1.098410 0.176620 4 6 0 1.220078 -1.098410 0.176620 5 6 0 0.000000 -1.427405 -0.411103 6 6 0 -1.220078 -1.098410 0.176620 7 1 0 -2.146518 1.328050 -0.343779 8 1 0 0.000000 1.613667 -1.486302 9 1 0 0.000000 -1.613667 -1.486302 10 1 0 -1.300752 -1.110641 1.260522 11 1 0 -2.146518 -1.328050 -0.343779 12 1 0 -1.300752 1.110641 1.260522 13 1 0 2.146518 1.328050 -0.343779 14 1 0 1.300752 1.110641 1.260522 15 1 0 1.300752 -1.110641 1.260522 16 1 0 2.146518 -1.328050 -0.343779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4436828 3.5835983 2.2868783 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3310638518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19751295. SCF Done: E(RB3LYP) = -234.543084679 A.U. after 7 cycles Convg = 0.6419D-08 -V/T = 2.0102 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 -0.000049032 0.000458093 0.000079870 2 6 0.000000000 -0.000134423 -0.000080220 3 6 0.000049032 0.000458093 0.000079870 4 6 0.000049032 -0.000458093 0.000079870 5 6 0.000000000 0.000134423 -0.000080220 6 6 -0.000049032 -0.000458093 0.000079870 7 1 0.000001204 -0.000166513 -0.000034755 8 1 0.000000000 0.000072155 0.000052152 9 1 0.000000000 -0.000072155 0.000052152 10 1 0.000040651 0.000010758 -0.000031081 11 1 0.000001204 0.000166513 -0.000034755 12 1 0.000040651 -0.000010758 -0.000031081 13 1 -0.000001204 -0.000166513 -0.000034755 14 1 -0.000040651 -0.000010758 -0.000031081 15 1 -0.000040651 0.000010758 -0.000031081 16 1 -0.000001204 0.000166513 -0.000034755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458093 RMS 0.000149030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000249688 RMS 0.000058428 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.06D-06 DEPred=-5.60D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 2.29D-02 DXNew= 8.4853D-01 6.8755D-02 Trust test= 1.44D+00 RLast= 2.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00665 0.01079 0.01516 0.02458 0.02478 Eigenvalues --- 0.04354 0.04528 0.05469 0.05903 0.06269 Eigenvalues --- 0.06475 0.06598 0.06701 0.06907 0.07484 Eigenvalues --- 0.07919 0.08069 0.08315 0.08364 0.08732 Eigenvalues --- 0.08900 0.10083 0.13503 0.14963 0.14983 Eigenvalues --- 0.16003 0.19375 0.22686 0.36437 0.36502 Eigenvalues --- 0.36713 0.36713 0.36713 0.36735 0.36735 Eigenvalues --- 0.36735 0.36804 0.38378 0.43896 0.46518 Eigenvalues --- 0.48313 0.50881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.22841430D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03324 -1.24699 0.15561 0.05814 Iteration 1 RMS(Cart)= 0.00172825 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 ClnCor: largest displacement from symmetrization is 2.69D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63361 0.00000 0.00009 -0.00054 -0.00045 2.63316 R2 4.15139 0.00025 0.00906 0.00270 0.01176 4.16315 R3 2.05437 -0.00002 0.00003 -0.00015 -0.00011 2.05425 R4 2.05408 -0.00003 -0.00022 0.00005 -0.00018 2.05390 R5 2.63361 0.00000 0.00009 -0.00054 -0.00045 2.63316 R6 2.06209 -0.00004 -0.00011 0.00001 -0.00010 2.06199 R7 4.15139 0.00025 0.00906 0.00270 0.01176 4.16315 R8 2.05437 -0.00002 0.00003 -0.00015 -0.00011 2.05425 R9 2.05408 -0.00003 -0.00022 0.00005 -0.00018 2.05390 R10 2.63361 0.00000 0.00009 -0.00054 -0.00045 2.63316 R11 2.05408 -0.00003 -0.00022 0.00005 -0.00018 2.05390 R12 2.05437 -0.00002 0.00003 -0.00015 -0.00011 2.05425 R13 2.63361 0.00000 0.00009 -0.00054 -0.00045 2.63316 R14 2.06209 -0.00004 -0.00011 0.00001 -0.00010 2.06199 R15 2.05408 -0.00003 -0.00022 0.00005 -0.00018 2.05390 R16 2.05437 -0.00002 0.00003 -0.00015 -0.00011 2.05425 A1 1.80911 0.00000 -0.00092 -0.00053 -0.00146 1.80765 A2 2.08785 0.00005 0.00046 0.00016 0.00062 2.08846 A3 2.07470 -0.00002 0.00033 0.00039 0.00072 2.07542 A4 1.78364 -0.00012 0.00028 -0.00117 -0.00089 1.78274 A5 1.58205 0.00001 -0.00183 -0.00041 -0.00224 1.57980 A6 1.99513 0.00002 0.00049 0.00059 0.00107 1.99620 A7 2.13277 -0.00006 0.00109 -0.00012 0.00097 2.13373 A8 2.04409 0.00003 0.00002 0.00028 0.00029 2.04439 A9 2.04409 0.00003 0.00002 0.00028 0.00029 2.04439 A10 1.80911 0.00000 -0.00092 -0.00053 -0.00146 1.80765 A11 2.08785 0.00005 0.00046 0.00016 0.00062 2.08846 A12 2.07470 -0.00002 0.00033 0.00039 0.00072 2.07542 A13 1.78364 -0.00012 0.00028 -0.00117 -0.00089 1.78274 A14 1.58205 0.00001 -0.00183 -0.00041 -0.00224 1.57980 A15 1.99513 0.00002 0.00049 0.00059 0.00107 1.99620 A16 1.80911 0.00000 -0.00092 -0.00053 -0.00146 1.80765 A17 1.58205 0.00001 -0.00183 -0.00041 -0.00224 1.57980 A18 1.78364 -0.00012 0.00028 -0.00117 -0.00089 1.78274 A19 2.07470 -0.00002 0.00033 0.00039 0.00072 2.07542 A20 2.08785 0.00005 0.00046 0.00016 0.00062 2.08846 A21 1.99513 0.00002 0.00049 0.00059 0.00107 1.99620 A22 2.13277 -0.00006 0.00109 -0.00012 0.00097 2.13373 A23 2.04409 0.00003 0.00002 0.00028 0.00029 2.04439 A24 2.04409 0.00003 0.00002 0.00028 0.00029 2.04439 A25 1.80911 0.00000 -0.00092 -0.00053 -0.00146 1.80765 A26 1.58205 0.00001 -0.00183 -0.00041 -0.00224 1.57980 A27 1.78364 -0.00012 0.00028 -0.00117 -0.00089 1.78274 A28 2.07470 -0.00002 0.00033 0.00039 0.00072 2.07542 A29 2.08785 0.00005 0.00046 0.00016 0.00062 2.08846 A30 1.99513 0.00002 0.00049 0.00059 0.00107 1.99620 D1 -1.11513 -0.00003 -0.00134 -0.00121 -0.00256 -1.11769 D2 1.64380 -0.00002 0.00200 0.00011 0.00211 1.64591 D3 -3.08462 0.00009 -0.00126 0.00056 -0.00069 -3.08531 D4 -0.32569 0.00010 0.00208 0.00189 0.00397 -0.32172 D5 0.60337 -0.00002 -0.00396 -0.00189 -0.00585 0.59752 D6 -2.92088 -0.00001 -0.00062 -0.00056 -0.00119 -2.92207 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09400 -0.00002 -0.00032 0.00020 -0.00011 2.09388 D9 -2.18089 -0.00001 -0.00023 0.00057 0.00034 -2.18055 D10 2.18089 0.00001 0.00023 -0.00057 -0.00034 2.18055 D11 -2.00830 -0.00001 -0.00009 -0.00037 -0.00046 -2.00876 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09400 0.00002 0.00032 -0.00020 0.00011 -2.09388 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00830 0.00001 0.00009 0.00037 0.00046 2.00876 D16 1.11513 0.00003 0.00134 0.00121 0.00256 1.11769 D17 3.08462 -0.00009 0.00126 -0.00056 0.00069 3.08531 D18 -0.60337 0.00002 0.00396 0.00189 0.00585 -0.59752 D19 -1.64380 0.00002 -0.00200 -0.00011 -0.00211 -1.64591 D20 0.32569 -0.00010 -0.00208 -0.00189 -0.00397 0.32172 D21 2.92088 0.00001 0.00062 0.00056 0.00119 2.92207 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09400 0.00002 0.00032 -0.00020 0.00011 -2.09388 D24 2.18089 0.00001 0.00023 -0.00057 -0.00034 2.18055 D25 -2.18089 -0.00001 -0.00023 0.00057 0.00034 -2.18055 D26 2.00830 0.00001 0.00009 0.00037 0.00046 2.00876 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09400 -0.00002 -0.00032 0.00020 -0.00011 2.09388 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00830 -0.00001 -0.00009 -0.00037 -0.00046 -2.00876 D31 -1.11513 -0.00003 -0.00134 -0.00121 -0.00256 -1.11769 D32 1.64380 -0.00002 0.00200 0.00011 0.00211 1.64591 D33 0.60337 -0.00002 -0.00396 -0.00189 -0.00585 0.59752 D34 -2.92088 -0.00001 -0.00062 -0.00056 -0.00119 -2.92207 D35 -3.08462 0.00009 -0.00126 0.00056 -0.00069 -3.08531 D36 -0.32569 0.00010 0.00208 0.00189 0.00397 -0.32172 D37 1.11513 0.00003 0.00134 0.00121 0.00256 1.11769 D38 -0.60337 0.00002 0.00396 0.00189 0.00585 -0.59752 D39 3.08462 -0.00009 0.00126 -0.00056 0.00069 3.08531 D40 -1.64380 0.00002 -0.00200 -0.00011 -0.00211 -1.64591 D41 2.92088 0.00001 0.00062 0.00056 0.00119 2.92207 D42 0.32569 -0.00010 -0.00208 -0.00189 -0.00397 0.32172 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005879 0.001800 NO RMS Displacement 0.001729 0.001200 NO Predicted change in Energy=-3.300941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220195 1.101521 0.176335 2 6 0 0.000000 1.428484 -0.411714 3 6 0 1.220195 1.101521 0.176335 4 6 0 1.220195 -1.101521 0.176335 5 6 0 0.000000 -1.428484 -0.411714 6 6 0 -1.220195 -1.101521 0.176335 7 1 0 -2.146677 1.330198 -0.344288 8 1 0 0.000000 1.616098 -1.486624 9 1 0 0.000000 -1.616098 -1.486624 10 1 0 -1.300546 -1.111311 1.260192 11 1 0 -2.146677 -1.330198 -0.344288 12 1 0 -1.300546 1.111311 1.260192 13 1 0 2.146677 1.330198 -0.344288 14 1 0 1.300546 1.111311 1.260192 15 1 0 1.300546 -1.111311 1.260192 16 1 0 2.146677 -1.330198 -0.344288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393407 0.000000 3 C 2.440390 1.393407 0.000000 4 C 3.287689 2.869774 2.203043 0.000000 5 C 2.869774 2.856968 2.869774 1.393407 0.000000 6 C 2.203043 2.869774 3.287689 2.440390 1.393407 7 H 1.087065 2.149983 3.414553 4.185706 3.496154 8 H 2.125817 1.091160 2.125817 3.411709 3.228763 9 H 3.411709 3.228763 3.411709 2.125817 1.091160 10 H 2.465326 3.307151 3.524984 2.743898 2.141795 11 H 2.653804 3.496154 4.185706 3.414553 2.149983 12 H 1.086876 2.141795 2.743898 3.524984 3.307151 13 H 3.414553 2.149983 1.087065 2.653804 3.496154 14 H 2.743898 2.141795 1.086876 2.465326 3.307151 15 H 3.524984 3.307151 2.465326 1.086876 2.141795 16 H 4.185706 3.496154 2.653804 1.087065 2.149983 6 7 8 9 10 6 C 0.000000 7 H 2.653804 0.000000 8 H 3.411709 2.448447 0.000000 9 H 2.125817 3.820185 3.232195 0.000000 10 H 1.086876 3.041589 4.083525 3.080783 0.000000 11 H 1.087065 2.660396 3.820185 2.448447 1.827076 12 H 2.465326 1.827076 3.080783 4.083525 2.222623 13 H 4.185706 4.293354 2.448447 3.820185 4.518702 14 H 3.524984 3.808623 3.080783 4.083525 3.421363 15 H 2.743898 4.518702 4.083525 3.080783 2.601091 16 H 3.414553 5.050802 3.820185 2.448447 3.808623 11 12 13 14 15 11 H 0.000000 12 H 3.041589 0.000000 13 H 5.050802 3.808623 0.000000 14 H 4.518702 2.601091 1.827076 0.000000 15 H 3.808623 3.421363 3.041589 2.222623 0.000000 16 H 4.293354 4.518702 2.660396 3.041589 1.827076 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220195 1.101521 0.176730 2 6 0 0.000000 1.428484 -0.411319 3 6 0 1.220195 1.101521 0.176730 4 6 0 1.220195 -1.101521 0.176730 5 6 0 0.000000 -1.428484 -0.411319 6 6 0 -1.220195 -1.101521 0.176730 7 1 0 -2.146677 1.330198 -0.343893 8 1 0 0.000000 1.616098 -1.486229 9 1 0 0.000000 -1.616098 -1.486229 10 1 0 -1.300546 -1.111311 1.260587 11 1 0 -2.146677 -1.330198 -0.343893 12 1 0 -1.300546 1.111311 1.260587 13 1 0 2.146677 1.330198 -0.343893 14 1 0 1.300546 1.111311 1.260587 15 1 0 1.300546 -1.111311 1.260587 16 1 0 2.146677 -1.330198 -0.343893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428630 3.5720999 2.2821114 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2005779241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19751295. SCF Done: E(RB3LYP) = -234.543090404 A.U. after 7 cycles Convg = 0.6230D-08 -V/T = 2.0102 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 -0.000018741 0.000229173 0.000028549 2 6 0.000000000 -0.000092585 -0.000032870 3 6 0.000018741 0.000229173 0.000028549 4 6 0.000018741 -0.000229173 0.000028549 5 6 0.000000000 0.000092585 -0.000032870 6 6 -0.000018741 -0.000229173 0.000028549 7 1 -0.000008914 -0.000148582 -0.000014707 8 1 0.000000000 0.000028417 0.000021496 9 1 0.000000000 -0.000028417 0.000021496 10 1 0.000021083 -0.000015095 -0.000008154 11 1 -0.000008914 0.000148582 -0.000014707 12 1 0.000021083 0.000015095 -0.000008154 13 1 0.000008914 -0.000148582 -0.000014707 14 1 -0.000021083 0.000015095 -0.000008154 15 1 -0.000021083 -0.000015095 -0.000008154 16 1 0.000008914 0.000148582 -0.000014707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229173 RMS 0.000082794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116397 RMS 0.000042786 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.73D-06 DEPred=-3.30D-06 R= 1.73D+00 SS= 1.41D+00 RLast= 2.39D-02 DXNew= 8.4853D-01 7.1802D-02 Trust test= 1.73D+00 RLast= 2.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00665 0.00842 0.01518 0.02394 0.02455 Eigenvalues --- 0.04345 0.04536 0.04845 0.05467 0.06264 Eigenvalues --- 0.06483 0.06695 0.06894 0.06925 0.07461 Eigenvalues --- 0.07918 0.08068 0.08311 0.08362 0.08902 Eigenvalues --- 0.09007 0.10069 0.12157 0.14987 0.15005 Eigenvalues --- 0.15978 0.19365 0.21963 0.36437 0.36483 Eigenvalues --- 0.36713 0.36713 0.36713 0.36735 0.36735 Eigenvalues --- 0.36735 0.36782 0.38024 0.43908 0.46522 Eigenvalues --- 0.48319 0.51134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.34067690D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.33113 -2.06804 0.60678 0.19044 -0.06031 Iteration 1 RMS(Cart)= 0.00105085 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 ClnCor: largest displacement from symmetrization is 2.22D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63316 0.00000 -0.00020 -0.00008 -0.00028 2.63288 R2 4.16315 0.00006 0.00632 0.00037 0.00670 4.16984 R3 2.05425 -0.00002 -0.00007 -0.00007 -0.00014 2.05411 R4 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R5 2.63316 0.00000 -0.00020 -0.00008 -0.00028 2.63288 R6 2.06199 -0.00002 0.00001 -0.00011 -0.00010 2.06189 R7 4.16315 0.00006 0.00632 0.00037 0.00670 4.16984 R8 2.05425 -0.00002 -0.00007 -0.00007 -0.00014 2.05411 R9 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R10 2.63316 0.00000 -0.00020 -0.00008 -0.00028 2.63288 R11 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R12 2.05425 -0.00002 -0.00007 -0.00007 -0.00014 2.05411 R13 2.63316 0.00000 -0.00020 -0.00008 -0.00028 2.63288 R14 2.06199 -0.00002 0.00001 -0.00011 -0.00010 2.06189 R15 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R16 2.05425 -0.00002 -0.00007 -0.00007 -0.00014 2.05411 A1 1.80765 -0.00001 -0.00090 -0.00021 -0.00112 1.80654 A2 2.08846 0.00006 0.00066 0.00032 0.00096 2.08943 A3 2.07542 -0.00002 0.00045 -0.00004 0.00041 2.07583 A4 1.78274 -0.00012 -0.00254 -0.00028 -0.00282 1.77992 A5 1.57980 0.00004 -0.00066 0.00018 -0.00047 1.57933 A6 1.99620 0.00000 0.00105 -0.00012 0.00092 1.99713 A7 2.13373 -0.00004 -0.00002 0.00028 0.00026 2.13400 A8 2.04439 0.00002 0.00047 -0.00019 0.00028 2.04466 A9 2.04439 0.00002 0.00047 -0.00019 0.00028 2.04466 A10 1.80765 -0.00001 -0.00090 -0.00021 -0.00112 1.80654 A11 2.08846 0.00006 0.00066 0.00032 0.00096 2.08943 A12 2.07542 -0.00002 0.00045 -0.00004 0.00041 2.07583 A13 1.78274 -0.00012 -0.00254 -0.00028 -0.00282 1.77992 A14 1.57980 0.00004 -0.00066 0.00018 -0.00047 1.57933 A15 1.99620 0.00000 0.00105 -0.00012 0.00092 1.99713 A16 1.80765 -0.00001 -0.00090 -0.00021 -0.00112 1.80654 A17 1.57980 0.00004 -0.00066 0.00018 -0.00047 1.57933 A18 1.78274 -0.00012 -0.00254 -0.00028 -0.00282 1.77992 A19 2.07542 -0.00002 0.00045 -0.00004 0.00041 2.07583 A20 2.08846 0.00006 0.00066 0.00032 0.00096 2.08943 A21 1.99620 0.00000 0.00105 -0.00012 0.00092 1.99713 A22 2.13373 -0.00004 -0.00002 0.00028 0.00026 2.13400 A23 2.04439 0.00002 0.00047 -0.00019 0.00028 2.04466 A24 2.04439 0.00002 0.00047 -0.00019 0.00028 2.04466 A25 1.80765 -0.00001 -0.00090 -0.00021 -0.00112 1.80654 A26 1.57980 0.00004 -0.00066 0.00018 -0.00047 1.57933 A27 1.78274 -0.00012 -0.00254 -0.00028 -0.00282 1.77992 A28 2.07542 -0.00002 0.00045 -0.00004 0.00041 2.07583 A29 2.08846 0.00006 0.00066 0.00032 0.00096 2.08943 A30 1.99620 0.00000 0.00105 -0.00012 0.00092 1.99713 D1 -1.11769 -0.00005 -0.00194 -0.00030 -0.00223 -1.11992 D2 1.64591 -0.00005 0.00094 -0.00066 0.00028 1.64619 D3 -3.08531 0.00008 0.00157 0.00006 0.00163 -3.08368 D4 -0.32172 0.00008 0.00445 -0.00030 0.00414 -0.31757 D5 0.59752 -0.00001 -0.00310 -0.00022 -0.00333 0.59419 D6 -2.92207 -0.00001 -0.00023 -0.00058 -0.00081 -2.92288 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09388 -0.00001 0.00015 -0.00002 0.00013 2.09401 D9 -2.18055 -0.00001 0.00079 -0.00013 0.00065 -2.17989 D10 2.18055 0.00001 -0.00079 0.00013 -0.00065 2.17989 D11 -2.00876 0.00000 -0.00064 0.00011 -0.00053 -2.00928 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09388 0.00001 -0.00015 0.00002 -0.00013 -2.09401 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00876 0.00000 0.00064 -0.00011 0.00053 2.00928 D16 1.11769 0.00005 0.00194 0.00030 0.00223 1.11992 D17 3.08531 -0.00008 -0.00157 -0.00006 -0.00163 3.08368 D18 -0.59752 0.00001 0.00310 0.00022 0.00333 -0.59419 D19 -1.64591 0.00005 -0.00094 0.00066 -0.00028 -1.64619 D20 0.32172 -0.00008 -0.00445 0.00030 -0.00414 0.31757 D21 2.92207 0.00001 0.00023 0.00058 0.00081 2.92288 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09388 0.00001 -0.00015 0.00002 -0.00013 -2.09401 D24 2.18055 0.00001 -0.00079 0.00013 -0.00065 2.17989 D25 -2.18055 -0.00001 0.00079 -0.00013 0.00065 -2.17989 D26 2.00876 0.00000 0.00064 -0.00011 0.00053 2.00928 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09388 -0.00001 0.00015 -0.00002 0.00013 2.09401 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00876 0.00000 -0.00064 0.00011 -0.00053 -2.00928 D31 -1.11769 -0.00005 -0.00194 -0.00030 -0.00223 -1.11992 D32 1.64591 -0.00005 0.00094 -0.00066 0.00028 1.64619 D33 0.59752 -0.00001 -0.00310 -0.00022 -0.00333 0.59419 D34 -2.92207 -0.00001 -0.00023 -0.00058 -0.00081 -2.92288 D35 -3.08531 0.00008 0.00157 0.00006 0.00163 -3.08368 D36 -0.32172 0.00008 0.00445 -0.00030 0.00414 -0.31757 D37 1.11769 0.00005 0.00194 0.00030 0.00223 1.11992 D38 -0.59752 0.00001 0.00310 0.00022 0.00333 -0.59419 D39 3.08531 -0.00008 -0.00157 -0.00006 -0.00163 3.08368 D40 -1.64591 0.00005 -0.00094 0.00066 -0.00028 -1.64619 D41 2.92207 0.00001 0.00023 0.00058 0.00081 2.92288 D42 0.32172 -0.00008 -0.00445 0.00030 -0.00414 0.31757 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003348 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-1.057903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220156 1.103293 0.176615 2 6 0 0.000000 1.428707 -0.412028 3 6 0 1.220156 1.103293 0.176615 4 6 0 1.220156 -1.103293 0.176615 5 6 0 0.000000 -1.428707 -0.412028 6 6 0 -1.220156 -1.103293 0.176615 7 1 0 -2.147003 1.328953 -0.344513 8 1 0 0.000000 1.616105 -1.486919 9 1 0 0.000000 -1.616105 -1.486919 10 1 0 -1.300198 -1.112567 1.260442 11 1 0 -2.147003 -1.328953 -0.344513 12 1 0 -1.300198 1.112567 1.260442 13 1 0 2.147003 1.328953 -0.344513 14 1 0 1.300198 1.112567 1.260442 15 1 0 1.300198 -1.112567 1.260442 16 1 0 2.147003 -1.328953 -0.344513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.440311 1.393260 0.000000 4 C 3.290006 2.871637 2.206586 0.000000 5 C 2.871637 2.857413 2.871637 1.393260 0.000000 6 C 2.206586 2.871637 3.290006 2.440311 1.393260 7 H 1.086988 2.150379 3.414712 4.186305 3.495549 8 H 2.125818 1.091105 2.125818 3.413393 3.228974 9 H 3.413393 3.228974 3.413393 2.125818 1.091105 10 H 2.468020 3.308435 3.526599 2.743529 2.141871 11 H 2.654513 3.495549 4.186305 3.414712 2.150379 12 H 1.086817 2.141871 2.743529 3.526599 3.308435 13 H 3.414712 2.150379 1.086988 2.654513 3.495549 14 H 2.743529 2.141871 1.086817 2.468020 3.308435 15 H 3.526599 3.308435 2.468020 1.086817 2.141871 16 H 4.186305 3.495549 2.654513 1.086988 2.150379 6 7 8 9 10 6 C 0.000000 7 H 2.654513 0.000000 8 H 3.413393 2.448912 0.000000 9 H 2.125818 3.819435 3.232211 0.000000 10 H 1.086817 3.042035 4.084625 3.080918 0.000000 11 H 1.086988 2.657906 3.819435 2.448912 1.827507 12 H 2.468020 1.827507 3.080918 4.084625 2.225134 13 H 4.186305 4.294006 2.448912 3.819435 4.518860 14 H 3.526599 3.808661 3.080918 4.084625 3.422467 15 H 2.743529 4.518860 4.084625 3.080918 2.600396 16 H 3.414712 5.050045 3.819435 2.448912 3.808661 11 12 13 14 15 11 H 0.000000 12 H 3.042035 0.000000 13 H 5.050045 3.808661 0.000000 14 H 4.518860 2.600396 1.827507 0.000000 15 H 3.808661 3.422467 3.042035 2.225134 0.000000 16 H 4.294006 4.518860 2.657906 3.042035 1.827507 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220156 1.103293 0.176956 2 6 0 0.000000 1.428707 -0.411687 3 6 0 1.220156 1.103293 0.176956 4 6 0 1.220156 -1.103293 0.176956 5 6 0 0.000000 -1.428707 -0.411687 6 6 0 -1.220156 -1.103293 0.176956 7 1 0 -2.147003 1.328953 -0.344172 8 1 0 0.000000 1.616105 -1.486578 9 1 0 0.000000 -1.616105 -1.486578 10 1 0 -1.300198 -1.112567 1.260783 11 1 0 -2.147003 -1.328953 -0.344172 12 1 0 -1.300198 1.112567 1.260783 13 1 0 2.147003 1.328953 -0.344172 14 1 0 1.300198 1.112567 1.260783 15 1 0 1.300198 -1.112567 1.260783 16 1 0 2.147003 -1.328953 -0.344172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423414 3.5666377 2.2800722 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1409247798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19751295. SCF Done: E(RB3LYP) = -234.543092978 A.U. after 7 cycles Convg = 0.8323D-08 -V/T = 2.0102 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 0.000020084 0.000021633 -0.000024961 2 6 0.000000000 -0.000007940 0.000028918 3 6 -0.000020084 0.000021633 -0.000024961 4 6 -0.000020084 -0.000021633 -0.000024961 5 6 0.000000000 0.000007940 0.000028918 6 6 0.000020084 -0.000021633 -0.000024961 7 1 -0.000003843 -0.000017149 0.000005313 8 1 0.000000000 -0.000020166 -0.000014109 9 1 0.000000000 0.000020166 -0.000014109 10 1 -0.000004345 -0.000007372 0.000012243 11 1 -0.000003843 0.000017149 0.000005313 12 1 -0.000004345 0.000007372 0.000012243 13 1 0.000003843 -0.000017149 0.000005313 14 1 0.000004345 0.000007372 0.000012243 15 1 0.000004345 -0.000007372 0.000012243 16 1 0.000003843 0.000017149 0.000005313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028918 RMS 0.000015295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019839 RMS 0.000009980 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.57D-06 DEPred=-1.06D-06 R= 2.43D+00 SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0692D-02 Trust test= 2.43D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00664 0.00871 0.01520 0.02398 0.02454 Eigenvalues --- 0.03598 0.04344 0.04545 0.05469 0.06255 Eigenvalues --- 0.06483 0.06687 0.06885 0.06996 0.07359 Eigenvalues --- 0.07925 0.08069 0.08311 0.08359 0.08870 Eigenvalues --- 0.08896 0.09491 0.10055 0.14999 0.15016 Eigenvalues --- 0.15960 0.19354 0.22045 0.36437 0.36498 Eigenvalues --- 0.36713 0.36713 0.36713 0.36735 0.36735 Eigenvalues --- 0.36735 0.36775 0.39518 0.43913 0.46524 Eigenvalues --- 0.48323 0.51467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.97126850D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33810 -0.60746 0.32551 -0.00902 -0.04712 Iteration 1 RMS(Cart)= 0.00031090 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000059 ClnCor: largest displacement from symmetrization is 8.08D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63288 -0.00002 -0.00007 0.00001 -0.00006 2.63282 R2 4.16984 0.00000 0.00017 0.00022 0.00039 4.17023 R3 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 R4 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R5 2.63288 -0.00002 -0.00007 0.00001 -0.00006 2.63282 R6 2.06189 0.00001 -0.00002 0.00005 0.00003 2.06192 R7 4.16984 0.00000 0.00017 0.00022 0.00039 4.17023 R8 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 R9 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R10 2.63288 -0.00002 -0.00007 0.00001 -0.00006 2.63282 R11 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R12 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 R13 2.63288 -0.00002 -0.00007 0.00001 -0.00006 2.63282 R14 2.06189 0.00001 -0.00002 0.00005 0.00003 2.06192 R15 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R16 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 A1 1.80654 -0.00001 -0.00014 -0.00004 -0.00018 1.80636 A2 2.08943 0.00001 0.00015 0.00000 0.00015 2.08958 A3 2.07583 0.00000 0.00004 0.00003 0.00006 2.07589 A4 1.77992 -0.00002 -0.00043 -0.00003 -0.00046 1.77946 A5 1.57933 0.00002 0.00010 0.00010 0.00020 1.57953 A6 1.99713 -0.00001 0.00006 -0.00004 0.00002 1.99715 A7 2.13400 0.00001 0.00002 -0.00001 0.00001 2.13400 A8 2.04466 0.00000 0.00000 -0.00003 -0.00004 2.04463 A9 2.04466 0.00000 0.00000 -0.00003 -0.00004 2.04463 A10 1.80654 -0.00001 -0.00014 -0.00004 -0.00018 1.80636 A11 2.08943 0.00001 0.00015 0.00000 0.00015 2.08958 A12 2.07583 0.00000 0.00004 0.00003 0.00006 2.07589 A13 1.77992 -0.00002 -0.00043 -0.00003 -0.00046 1.77946 A14 1.57933 0.00002 0.00010 0.00010 0.00020 1.57953 A15 1.99713 -0.00001 0.00006 -0.00004 0.00002 1.99715 A16 1.80654 -0.00001 -0.00014 -0.00004 -0.00018 1.80636 A17 1.57933 0.00002 0.00010 0.00010 0.00020 1.57953 A18 1.77992 -0.00002 -0.00043 -0.00003 -0.00046 1.77946 A19 2.07583 0.00000 0.00004 0.00003 0.00006 2.07589 A20 2.08943 0.00001 0.00015 0.00000 0.00015 2.08958 A21 1.99713 -0.00001 0.00006 -0.00004 0.00002 1.99715 A22 2.13400 0.00001 0.00002 -0.00001 0.00001 2.13400 A23 2.04466 0.00000 0.00000 -0.00003 -0.00004 2.04463 A24 2.04466 0.00000 0.00000 -0.00003 -0.00004 2.04463 A25 1.80654 -0.00001 -0.00014 -0.00004 -0.00018 1.80636 A26 1.57933 0.00002 0.00010 0.00010 0.00020 1.57953 A27 1.77992 -0.00002 -0.00043 -0.00003 -0.00046 1.77946 A28 2.07583 0.00000 0.00004 0.00003 0.00006 2.07589 A29 2.08943 0.00001 0.00015 0.00000 0.00015 2.08958 A30 1.99713 -0.00001 0.00006 -0.00004 0.00002 1.99715 D1 -1.11992 -0.00002 -0.00028 -0.00008 -0.00037 -1.12029 D2 1.64619 -0.00002 -0.00026 -0.00031 -0.00057 1.64562 D3 -3.08368 0.00001 0.00028 -0.00002 0.00026 -3.08342 D4 -0.31757 0.00000 0.00030 -0.00024 0.00006 -0.31751 D5 0.59419 0.00000 -0.00023 0.00002 -0.00022 0.59398 D6 -2.92288 0.00000 -0.00021 -0.00021 -0.00042 -2.92330 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09401 0.00000 0.00004 0.00005 0.00010 2.09411 D9 -2.17989 0.00000 0.00008 0.00003 0.00011 -2.17978 D10 2.17989 0.00000 -0.00008 -0.00003 -0.00011 2.17978 D11 -2.00928 0.00000 -0.00004 0.00002 -0.00002 -2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09401 0.00000 -0.00004 -0.00005 -0.00010 -2.09411 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00928 0.00000 0.00004 -0.00002 0.00002 2.00930 D16 1.11992 0.00002 0.00028 0.00008 0.00037 1.12029 D17 3.08368 -0.00001 -0.00028 0.00002 -0.00026 3.08342 D18 -0.59419 0.00000 0.00023 -0.00002 0.00022 -0.59398 D19 -1.64619 0.00002 0.00026 0.00031 0.00057 -1.64562 D20 0.31757 0.00000 -0.00030 0.00024 -0.00006 0.31751 D21 2.92288 0.00000 0.00021 0.00021 0.00042 2.92330 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09401 0.00000 -0.00004 -0.00005 -0.00010 -2.09411 D24 2.17989 0.00000 -0.00008 -0.00003 -0.00011 2.17978 D25 -2.17989 0.00000 0.00008 0.00003 0.00011 -2.17978 D26 2.00928 0.00000 0.00004 -0.00002 0.00002 2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09401 0.00000 0.00004 0.00005 0.00010 2.09411 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00928 0.00000 -0.00004 0.00002 -0.00002 -2.00930 D31 -1.11992 -0.00002 -0.00028 -0.00008 -0.00037 -1.12029 D32 1.64619 -0.00002 -0.00026 -0.00031 -0.00057 1.64562 D33 0.59419 0.00000 -0.00023 0.00002 -0.00022 0.59398 D34 -2.92288 0.00000 -0.00021 -0.00021 -0.00042 -2.92330 D35 -3.08368 0.00001 0.00028 -0.00002 0.00026 -3.08342 D36 -0.31757 0.00000 0.00030 -0.00024 0.00006 -0.31751 D37 1.11992 0.00002 0.00028 0.00008 0.00037 1.12029 D38 -0.59419 0.00000 0.00023 -0.00002 0.00022 -0.59398 D39 3.08368 -0.00001 -0.00028 0.00002 -0.00026 3.08342 D40 -1.64619 0.00002 0.00026 0.00031 0.00057 -1.64562 D41 2.92288 0.00000 0.00021 0.00021 0.00042 2.92330 D42 0.31757 0.00000 -0.00030 0.00024 -0.00006 0.31751 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001449 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-5.679668D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5069 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7155 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9362 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9818 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4889 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4271 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2691 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1505 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1505 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5069 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7155 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9362 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9818 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.4889 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4271 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5069 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.4889 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9818 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9362 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7155 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4271 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2691 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1505 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1505 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5069 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4889 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9818 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9362 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7155 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4271 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.1667 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 94.3198 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.6821 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -18.1956 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.0448 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -167.4687 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 119.9779 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.8985 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.8985 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.1235 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -119.9779 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.1235 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.1667 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.6821 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.0448 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -94.3198 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 18.1956 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 167.4687 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -119.9779 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.8985 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.8985 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.1235 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 119.9779 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.1235 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.1667 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 94.3198 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.0448 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -167.4687 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.6821 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -18.1956 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.1667 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.0448 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 176.6821 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -94.3198 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 167.4687 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 18.1956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220156 1.103293 0.176615 2 6 0 0.000000 1.428707 -0.412028 3 6 0 1.220156 1.103293 0.176615 4 6 0 1.220156 -1.103293 0.176615 5 6 0 0.000000 -1.428707 -0.412028 6 6 0 -1.220156 -1.103293 0.176615 7 1 0 -2.147003 1.328953 -0.344513 8 1 0 0.000000 1.616105 -1.486919 9 1 0 0.000000 -1.616105 -1.486919 10 1 0 -1.300198 -1.112567 1.260442 11 1 0 -2.147003 -1.328953 -0.344513 12 1 0 -1.300198 1.112567 1.260442 13 1 0 2.147003 1.328953 -0.344513 14 1 0 1.300198 1.112567 1.260442 15 1 0 1.300198 -1.112567 1.260442 16 1 0 2.147003 -1.328953 -0.344513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.440311 1.393260 0.000000 4 C 3.290006 2.871637 2.206586 0.000000 5 C 2.871637 2.857413 2.871637 1.393260 0.000000 6 C 2.206586 2.871637 3.290006 2.440311 1.393260 7 H 1.086988 2.150379 3.414712 4.186305 3.495549 8 H 2.125818 1.091105 2.125818 3.413393 3.228974 9 H 3.413393 3.228974 3.413393 2.125818 1.091105 10 H 2.468020 3.308435 3.526599 2.743529 2.141871 11 H 2.654513 3.495549 4.186305 3.414712 2.150379 12 H 1.086817 2.141871 2.743529 3.526599 3.308435 13 H 3.414712 2.150379 1.086988 2.654513 3.495549 14 H 2.743529 2.141871 1.086817 2.468020 3.308435 15 H 3.526599 3.308435 2.468020 1.086817 2.141871 16 H 4.186305 3.495549 2.654513 1.086988 2.150379 6 7 8 9 10 6 C 0.000000 7 H 2.654513 0.000000 8 H 3.413393 2.448912 0.000000 9 H 2.125818 3.819435 3.232211 0.000000 10 H 1.086817 3.042035 4.084625 3.080918 0.000000 11 H 1.086988 2.657906 3.819435 2.448912 1.827507 12 H 2.468020 1.827507 3.080918 4.084625 2.225134 13 H 4.186305 4.294006 2.448912 3.819435 4.518860 14 H 3.526599 3.808661 3.080918 4.084625 3.422467 15 H 2.743529 4.518860 4.084625 3.080918 2.600396 16 H 3.414712 5.050045 3.819435 2.448912 3.808661 11 12 13 14 15 11 H 0.000000 12 H 3.042035 0.000000 13 H 5.050045 3.808661 0.000000 14 H 4.518860 2.600396 1.827507 0.000000 15 H 3.808661 3.422467 3.042035 2.225134 0.000000 16 H 4.294006 4.518860 2.657906 3.042035 1.827507 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220156 1.103293 0.176956 2 6 0 0.000000 1.428707 -0.411687 3 6 0 1.220156 1.103293 0.176956 4 6 0 1.220156 -1.103293 0.176956 5 6 0 0.000000 -1.428707 -0.411687 6 6 0 -1.220156 -1.103293 0.176956 7 1 0 -2.147003 1.328953 -0.344172 8 1 0 0.000000 1.616105 -1.486578 9 1 0 0.000000 -1.616105 -1.486578 10 1 0 -1.300198 -1.112567 1.260783 11 1 0 -2.147003 -1.328953 -0.344172 12 1 0 -1.300198 1.112567 1.260783 13 1 0 2.147003 1.328953 -0.344172 14 1 0 1.300198 1.112567 1.260783 15 1 0 1.300198 -1.112567 1.260783 16 1 0 2.147003 -1.328953 -0.344172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423414 3.5666377 2.2800722 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47613 -0.44914 -0.43521 Alpha occ. eigenvalues -- -0.39883 -0.37904 -0.36758 -0.35434 -0.34034 Alpha occ. eigenvalues -- -0.33399 -0.22866 -0.21275 Alpha virt. eigenvalues -- 0.00176 0.00841 0.09664 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13494 0.14028 0.17730 0.18747 0.19111 Alpha virt. eigenvalues -- 0.19578 0.23224 0.23471 0.26875 0.32841 Alpha virt. eigenvalues -- 0.36269 0.40851 0.48516 0.49956 0.54642 Alpha virt. eigenvalues -- 0.55109 0.55847 0.58267 0.60944 0.62011 Alpha virt. eigenvalues -- 0.64536 0.64811 0.67155 0.70474 0.72819 Alpha virt. eigenvalues -- 0.78199 0.79552 0.83967 0.85405 0.87103 Alpha virt. eigenvalues -- 0.87704 0.88167 0.89973 0.91141 0.92632 Alpha virt. eigenvalues -- 0.94173 0.95472 0.98042 1.01386 1.09304 Alpha virt. eigenvalues -- 1.13659 1.21508 1.21834 1.27809 1.42536 Alpha virt. eigenvalues -- 1.52988 1.53097 1.53222 1.60676 1.64488 Alpha virt. eigenvalues -- 1.73587 1.78196 1.81273 1.86675 1.89414 Alpha virt. eigenvalues -- 1.96343 2.01957 2.05463 2.05797 2.06417 Alpha virt. eigenvalues -- 2.07100 2.13695 2.17971 2.25893 2.25982 Alpha virt. eigenvalues -- 2.30122 2.31341 2.35454 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56671 2.58139 2.76018 2.81147 2.85087 Alpha virt. eigenvalues -- 2.89327 4.11756 4.27092 4.29058 4.38713 Alpha virt. eigenvalues -- 4.42739 4.53540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092585 0.566517 -0.042811 -0.021181 -0.023301 0.107732 2 C 0.566517 4.723821 0.566517 -0.023301 -0.041533 -0.023301 3 C -0.042811 0.566517 5.092585 0.107732 -0.023301 -0.021181 4 C -0.021181 -0.023301 0.107732 5.092585 0.566517 -0.042811 5 C -0.023301 -0.041533 -0.023301 0.566517 4.723821 0.566517 6 C 0.107732 -0.023301 -0.021181 -0.042811 0.566517 5.092585 7 H 0.364832 -0.025873 0.005212 0.000207 0.000375 -0.007171 8 H -0.054234 0.377107 -0.054234 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054234 0.377107 -0.054234 10 H -0.013133 -0.001343 0.001184 -0.008937 -0.035405 0.370476 11 H -0.007171 0.000375 0.000207 0.005212 -0.025873 0.364832 12 H 0.370476 -0.035405 -0.008937 0.001184 -0.001343 -0.013133 13 H 0.005212 -0.025873 0.364832 -0.007171 0.000375 0.000207 14 H -0.008937 -0.035405 0.370476 -0.013133 -0.001343 0.001184 15 H 0.001184 -0.001343 -0.013133 0.370476 -0.035405 -0.008937 16 H 0.000207 0.000375 -0.007171 0.364832 -0.025873 0.005212 7 8 9 10 11 12 1 C 0.364832 -0.054234 0.000339 -0.013133 -0.007171 0.370476 2 C -0.025873 0.377107 -0.001128 -0.001343 0.000375 -0.035405 3 C 0.005212 -0.054234 0.000339 0.001184 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054234 -0.008937 0.005212 0.001184 5 C 0.000375 -0.001128 0.377107 -0.035405 -0.025873 -0.001343 6 C -0.007171 0.000339 -0.054234 0.370476 0.364832 -0.013133 7 H 0.567534 -0.007039 0.000054 0.000862 -0.001471 -0.041537 8 H -0.007039 0.617622 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617622 0.005751 -0.007039 -0.000052 10 H 0.000862 -0.000052 0.005751 0.575647 -0.041537 -0.003869 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567534 0.000862 12 H -0.041537 0.005751 -0.000052 -0.003869 0.000862 0.575647 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001184 0.000207 2 C -0.025873 -0.035405 -0.001343 0.000375 3 C 0.364832 0.370476 -0.013133 -0.007171 4 C -0.007171 -0.013133 0.370476 0.364832 5 C 0.000375 -0.001343 -0.035405 -0.025873 6 C 0.000207 0.001184 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567534 -0.041537 0.000862 -0.001471 14 H -0.041537 0.575647 -0.003869 0.000862 15 H 0.000862 -0.003869 0.575647 -0.041537 16 H -0.001471 0.000862 -0.041537 0.567534 Mulliken atomic charges: 1 1 C -0.338314 2 C -0.020206 3 C -0.338314 4 C -0.338314 5 C -0.020206 6 C -0.338314 7 H 0.144286 8 H 0.117075 9 H 0.117075 10 H 0.145594 11 H 0.144286 12 H 0.145594 13 H 0.144286 14 H 0.145594 15 H 0.145594 16 H 0.144286 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048434 2 C 0.096869 3 C -0.048434 4 C -0.048434 5 C 0.096869 6 C -0.048434 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.5813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0615 Tot= 0.0615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5701 YY= -42.4789 ZZ= -35.6124 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3170 YY= -4.5917 ZZ= 2.2747 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2158 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5444 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5419 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1381 YYYY= -436.1826 ZZZZ= -94.8145 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4748 XXZZ= -70.2645 YYZZ= -79.0197 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251409247798D+02 E-N=-9.924293279186D+02 KE= 2.321693794457D+02 Symmetry A1 KE= 7.471344644417D+01 Symmetry A2 KE= 3.981795310746D+01 Symmetry B1 KE= 4.133573680861D+01 Symmetry B2 KE= 7.630224308541D+01 1|1|UNPC-CHWS-280|FOpt|RB3LYP|6-31G(d)|C6H10|LKR09|13-Dec-2011|0||# op t rb3lyp/6-31g(d) scrf=check geom=connectivity||Boat 3rd optimisation| |0,1|C,-1.2201556547,1.1032927574,0.1766153931|C,0.,1.4287065159,-0.41 20275668|C,1.2201556547,1.1032927574,0.1766153931|C,1.2201556547,-1.10 32927574,0.1766153931|C,0.,-1.4287065159,-0.4120275668|C,-1.2201556547 ,-1.1032927574,0.1766153931|H,-2.1470030766,1.3289528392,-0.3445132642 |H,0.,1.6161053645,-1.4869188014|H,0.,-1.6161053645,-1.4869188014|H,-1 .300198196,-1.1125671126,1.2604416485|H,-2.1470030766,-1.3289528392,-0 .3445132642|H,-1.300198196,1.1125671126,1.2604416485|H,2.1470030766,1. 3289528392,-0.3445132642|H,1.300198196,1.1125671126,1.2604416485|H,1.3 00198196,-1.1125671126,1.2604416485|H,2.1470030766,-1.3289528392,-0.34 45132642||Version=IA32W-G09RevB.01|State=1-A1|HF=-234.543093|RMSD=8.32 3e-009|RMSF=1.529e-005|Dipole=0.,0.,0.0241777|Quadrupole=1.7226402,-3. 413835,1.6911949,0.,0.,0.|PG=C02V [SGV(C2H2),X(C4H8)]||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 15:43:54 2011.