Entering Link 1 = C:\G03W\l1.exe PID= 3492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Mar-2010 ****************************************** %chk=Rachael_anti2_hexadiene_opt_2 %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- 1,5-hexadiene anti 2 optimisation 2 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 C 6 B7 4 A6 1 D5 0 H 8 B8 6 A7 4 D6 0 H 8 B9 6 A8 4 D7 0 C 4 B10 1 A9 6 D8 0 H 11 B11 4 A10 1 D9 0 H 11 B12 4 A11 1 D10 0 C 6 B13 4 A12 1 D11 0 H 14 B14 6 A13 4 D12 0 H 14 B15 6 A14 4 D13 0 Variables: B1 1.07466 B2 1.07336 B3 1.31627 B4 1.07694 B5 3.86451 B6 1.07694 B7 1.31627 B8 1.07466 B9 1.07336 B10 1.50908 B11 1.08478 B12 1.08556 B13 1.50908 B14 1.08478 B15 1.08556 A1 116.31868 A2 121.86187 A3 119.677 A4 131.1077 A5 104.64583 A6 131.1077 A7 121.8191 A8 121.86187 A9 124.80191 A10 109.96334 A11 109.9646 A12 21.9739 A13 109.96334 A14 109.9646 D1 -179.78661 D2 -0.17312 D3 -152.23879 D4 -24.87757 D5 180. D6 -27.98631 D7 152.23879 D8 -26.82837 D9 -6.78968 D10 -125.21996 D11 97.94553 D12 121.44988 D13 -120.11984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3163 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,11) 1.5091 estimate D2E/DX2 ! ! R6 R(6,7) 1.0769 estimate D2E/DX2 ! ! R7 R(6,8) 1.3163 estimate D2E/DX2 ! ! R8 R(6,14) 1.5091 estimate D2E/DX2 ! ! R9 R(8,9) 1.0747 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(11,12) 1.0848 estimate D2E/DX2 ! ! R12 R(11,13) 1.0856 estimate D2E/DX2 ! ! R13 R(11,14) 1.5527 estimate D2E/DX2 ! ! R14 R(14,15) 1.0848 estimate D2E/DX2 ! ! R15 R(14,16) 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3187 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8191 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8619 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.677 estimate D2E/DX2 ! ! A5 A(1,4,11) 124.8019 estimate D2E/DX2 ! ! A6 A(5,4,11) 115.5127 estimate D2E/DX2 ! ! A7 A(7,6,8) 119.677 estimate D2E/DX2 ! ! A8 A(7,6,14) 115.5127 estimate D2E/DX2 ! ! A9 A(8,6,14) 124.8019 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.8191 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.8619 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.3187 estimate D2E/DX2 ! ! A13 A(4,11,12) 109.9633 estimate D2E/DX2 ! ! A14 A(4,11,13) 109.9646 estimate D2E/DX2 ! ! A15 A(4,11,14) 111.3624 estimate D2E/DX2 ! ! A16 A(12,11,13) 107.699 estimate D2E/DX2 ! ! A17 A(12,11,14) 109.4109 estimate D2E/DX2 ! ! A18 A(13,11,14) 108.3532 estimate D2E/DX2 ! ! A19 A(6,14,11) 111.3624 estimate D2E/DX2 ! ! A20 A(6,14,15) 109.9633 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.9646 estimate D2E/DX2 ! ! A22 A(11,14,15) 109.4109 estimate D2E/DX2 ! ! A23 A(11,14,16) 108.3532 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.699 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.948 estimate D2E/DX2 ! ! D2 D(2,1,4,11) 1.1579 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1731 estimate D2E/DX2 ! ! D4 D(3,1,4,11) -179.0672 estimate D2E/DX2 ! ! D5 D(1,4,11,12) -6.7897 estimate D2E/DX2 ! ! D6 D(1,4,11,13) -125.22 estimate D2E/DX2 ! ! D7 D(1,4,11,14) 114.6602 estimate D2E/DX2 ! ! D8 D(5,4,11,12) 174.275 estimate D2E/DX2 ! ! D9 D(5,4,11,13) 55.8447 estimate D2E/DX2 ! ! D10 D(5,4,11,14) -64.2751 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 179.948 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.1731 estimate D2E/DX2 ! ! D13 D(14,6,8,9) -1.1579 estimate D2E/DX2 ! ! D14 D(14,6,8,10) 179.0672 estimate D2E/DX2 ! ! D15 D(7,6,14,11) 64.2751 estimate D2E/DX2 ! ! D16 D(7,6,14,15) -174.275 estimate D2E/DX2 ! ! D17 D(7,6,14,16) -55.8447 estimate D2E/DX2 ! ! D18 D(8,6,14,11) -114.6602 estimate D2E/DX2 ! ! D19 D(8,6,14,15) 6.7897 estimate D2E/DX2 ! ! D20 D(8,6,14,16) 125.22 estimate D2E/DX2 ! ! D21 D(4,11,14,6) 180.0 estimate D2E/DX2 ! ! D22 D(4,11,14,15) 58.229 estimate D2E/DX2 ! ! D23 D(4,11,14,16) -58.9332 estimate D2E/DX2 ! ! D24 D(12,11,14,6) -58.229 estimate D2E/DX2 ! ! D25 D(12,11,14,15) 180.0 estimate D2E/DX2 ! ! D26 D(12,11,14,16) 62.8378 estimate D2E/DX2 ! ! D27 D(13,11,14,6) 58.9332 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -62.8378 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074661 3 1 0 0.962100 0.000000 -0.475890 4 6 0 -1.118447 -0.004164 -0.693988 5 1 0 -1.078191 -0.004863 -1.770175 6 6 0 -4.638183 1.349142 0.151271 7 1 0 -4.678439 1.349841 1.227459 8 6 0 -5.756630 1.344978 -0.542716 9 1 0 -5.756630 1.344978 -1.617377 10 1 0 -6.718730 1.344978 -0.066826 11 6 0 -2.503586 0.015722 -0.095381 12 1 0 -2.442601 -0.086746 0.982824 13 1 0 -3.083083 -0.820454 -0.474109 14 6 0 -3.253044 1.329257 -0.447335 15 1 0 -3.314029 1.431724 -1.525540 16 1 0 -2.673547 2.165432 -0.068607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073363 1.824786 0.000000 4 C 1.316267 2.092620 2.091951 0.000000 5 H 2.072689 3.042303 2.416192 1.076940 0.000000 6 C 4.832785 4.917883 5.794539 3.864510 4.266009 7 H 5.021605 4.871675 6.044762 4.266009 4.876763 8 C 5.936522 6.128920 6.852355 4.832785 5.021605 9 H 6.128920 6.495754 6.946459 4.917883 4.871675 10 H 6.852355 6.946459 7.808422 5.794539 6.044762 11 C 2.505451 2.763546 3.486547 1.509084 2.199343 12 H 2.634343 2.445865 3.705045 2.138200 3.073650 13 H 3.225418 3.546439 4.127548 2.138801 2.522809 14 C 3.542503 3.829581 4.419862 2.528903 2.873981 15 H 3.919171 4.449008 4.629998 2.752060 2.668821 16 H 3.441171 3.625467 4.251224 2.741639 3.186013 6 7 8 9 10 6 C 0.000000 7 H 1.076940 0.000000 8 C 1.316267 2.072689 0.000000 9 H 2.092620 3.042303 1.074661 0.000000 10 H 2.091951 2.416192 1.073363 1.824786 0.000000 11 C 2.528903 2.873981 3.542503 3.829581 4.419862 12 H 2.752060 2.668821 3.919171 4.449008 4.629998 13 H 2.741639 3.186013 3.441171 3.625467 4.251224 14 C 1.509084 2.199343 2.505451 2.763546 3.486547 15 H 2.138200 3.073650 2.634343 2.445865 3.705045 16 H 2.138801 2.522809 3.225418 3.546439 4.127548 11 12 13 14 15 11 C 0.000000 12 H 1.084778 0.000000 13 H 1.085560 1.752483 0.000000 14 C 1.552718 2.169617 2.156585 0.000000 15 H 2.169617 3.058926 2.496227 1.084778 0.000000 16 H 2.156585 2.496227 3.040997 1.085560 1.752483 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.878315 -0.672489 0.271358 2 1 0 2.878315 -0.672489 1.346019 3 1 0 3.840415 -0.672489 -0.204532 4 6 0 1.759868 -0.676653 -0.422629 5 1 0 1.800124 -0.677352 -1.498817 6 6 0 -1.759868 0.676653 0.422629 7 1 0 -1.800124 0.677352 1.498817 8 6 0 -2.878315 0.672489 -0.271358 9 1 0 -2.878315 0.672489 -1.346019 10 1 0 -3.840415 0.672489 0.204532 11 6 0 0.374729 -0.656768 0.175977 12 1 0 0.435714 -0.759235 1.254182 13 1 0 -0.204768 -1.492943 -0.202751 14 6 0 -0.374729 0.656768 -0.175977 15 1 0 -0.435714 0.759235 -1.254182 16 1 0 0.204768 1.492943 0.202751 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037774 1.3636355 1.3463991 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU 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 213.0814110481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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 integrals in memory in canonical form, NReq= 20575235. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.609566689 A.U. after 13 cycles Convg = 0.1706D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18344 -10.18326 -10.18234 -10.18233 -10.17031 Alpha occ. eigenvalues -- -10.17031 -0.81013 -0.77122 -0.71178 -0.63157 Alpha occ. eigenvalues -- -0.55832 -0.54968 -0.47879 -0.46002 -0.44101 Alpha occ. eigenvalues -- -0.40208 -0.40157 -0.38038 -0.35152 -0.34128 Alpha occ. eigenvalues -- -0.32613 -0.26171 -0.24780 Alpha virt. eigenvalues -- 0.02328 0.03334 0.11081 0.11819 0.13256 Alpha virt. eigenvalues -- 0.15105 0.15609 0.16310 0.19167 0.19230 Alpha virt. eigenvalues -- 0.19684 0.20897 0.24106 0.29670 0.31566 Alpha virt. eigenvalues -- 0.37749 0.38177 0.48662 0.50993 0.53035 Alpha virt. eigenvalues -- 0.53212 0.54913 0.58120 0.60412 0.60606 Alpha virt. eigenvalues -- 0.65289 0.67148 0.68464 0.69645 0.70101 Alpha virt. eigenvalues -- 0.75202 0.76891 0.79560 0.84321 0.85745 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90949 0.91330 0.94478 Alpha virt. eigenvalues -- 0.94560 0.96762 0.97898 1.00191 1.11365 Alpha virt. eigenvalues -- 1.18442 1.19751 1.31215 1.32473 1.34789 Alpha virt. eigenvalues -- 1.37458 1.47133 1.49149 1.60044 1.61907 Alpha virt. eigenvalues -- 1.68256 1.71872 1.75976 1.84547 1.91052 Alpha virt. eigenvalues -- 1.92662 1.95284 2.00597 2.00696 2.02942 Alpha virt. eigenvalues -- 2.10822 2.14562 2.21375 2.25208 2.26395 Alpha virt. eigenvalues -- 2.37012 2.38036 2.43387 2.47888 2.51601 Alpha virt. eigenvalues -- 2.61151 2.64056 2.79157 2.80617 2.87281 Alpha virt. eigenvalues -- 2.94840 4.11911 4.14373 4.19007 4.33364 Alpha virt. eigenvalues -- 4.40021 4.51771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993793 0.370518 0.366709 0.696013 -0.049099 -0.000024 2 H 0.370518 0.575911 -0.045735 -0.035487 0.006649 -0.000013 3 H 0.366709 -0.045735 0.570526 -0.024953 -0.008982 0.000002 4 C 0.696013 -0.035487 -0.024953 4.758536 0.368934 0.004242 5 H -0.049099 0.006649 -0.008982 0.368934 0.610566 0.000007 6 C -0.000024 -0.000013 0.000002 0.004242 0.000007 4.758536 7 H 0.000001 0.000000 0.000000 0.000007 0.000006 0.368934 8 C -0.000002 0.000000 0.000000 -0.000024 0.000001 0.696013 9 H 0.000000 0.000000 0.000000 -0.000013 0.000000 -0.035487 10 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.024953 11 C -0.032570 -0.013606 0.005337 0.389168 -0.057369 -0.043137 12 H -0.007218 0.007239 0.000047 -0.037330 0.005546 -0.002163 13 H 0.001488 0.000174 -0.000224 -0.031340 -0.002370 0.000368 14 C -0.002429 0.000233 -0.000112 -0.043137 -0.001888 0.389168 15 H 0.000078 0.000025 0.000005 -0.002163 0.003951 -0.037330 16 H 0.002029 0.000100 -0.000066 0.000368 -0.000183 -0.031340 7 8 9 10 11 12 1 C 0.000001 -0.000002 0.000000 0.000000 -0.032570 -0.007218 2 H 0.000000 0.000000 0.000000 0.000000 -0.013606 0.007239 3 H 0.000000 0.000000 0.000000 0.000000 0.005337 0.000047 4 C 0.000007 -0.000024 -0.000013 0.000002 0.389168 -0.037330 5 H 0.000006 0.000001 0.000000 0.000000 -0.057369 0.005546 6 C 0.368934 0.696013 -0.035487 -0.024953 -0.043137 -0.002163 7 H 0.610566 -0.049099 0.006649 -0.008982 -0.001888 0.003951 8 C -0.049099 4.993793 0.370518 0.366709 -0.002429 0.000078 9 H 0.006649 0.370518 0.575911 -0.045735 0.000233 0.000025 10 H -0.008982 0.366709 -0.045735 0.570526 -0.000112 0.000005 11 C -0.001888 -0.002429 0.000233 -0.000112 5.051525 0.369320 12 H 0.003951 0.000078 0.000025 0.000005 0.369320 0.594885 13 H -0.000183 0.002029 0.000100 -0.000066 0.364659 -0.035794 14 C -0.057369 -0.032570 -0.013606 0.005337 0.355187 -0.038306 15 H 0.005546 -0.007218 0.007239 0.000047 -0.038306 0.005538 16 H -0.002370 0.001488 0.000174 -0.000224 -0.043126 -0.004715 13 14 15 16 1 C 0.001488 -0.002429 0.000078 0.002029 2 H 0.000174 0.000233 0.000025 0.000100 3 H -0.000224 -0.000112 0.000005 -0.000066 4 C -0.031340 -0.043137 -0.002163 0.000368 5 H -0.002370 -0.001888 0.003951 -0.000183 6 C 0.000368 0.389168 -0.037330 -0.031340 7 H -0.000183 -0.057369 0.005546 -0.002370 8 C 0.002029 -0.032570 -0.007218 0.001488 9 H 0.000100 -0.013606 0.007239 0.000174 10 H -0.000066 0.005337 0.000047 -0.000224 11 C 0.364659 0.355187 -0.038306 -0.043126 12 H -0.035794 -0.038306 0.005538 -0.004715 13 H 0.592179 -0.043126 -0.004715 0.006384 14 C -0.043126 5.051525 0.369320 0.364659 15 H -0.004715 0.369320 0.594885 -0.035794 16 H 0.006384 0.364659 -0.035794 0.592179 Mulliken atomic charges: 1 1 C -0.339287 2 H 0.133990 3 H 0.137445 4 C -0.042823 5 H 0.124232 6 C -0.042823 7 H 0.124232 8 C -0.339287 9 H 0.133990 10 H 0.137445 11 C -0.302885 12 H 0.138890 13 H 0.150437 14 C -0.302885 15 H 0.138890 16 H 0.150437 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067852 2 H 0.000000 3 H 0.000000 4 C 0.081409 5 H 0.000000 6 C 0.081409 7 H 0.000000 8 C -0.067852 9 H 0.000000 10 H 0.000000 11 C -0.013557 12 H 0.000000 13 H 0.000000 14 C -0.013557 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.3203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9352 YY= -40.8278 ZZ= -35.6286 XY= 0.5153 XZ= -0.0856 YZ= 0.2854 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1954 YY= -2.6973 ZZ= 2.5019 XY= 0.5153 XZ= -0.0856 YZ= 0.2854 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.8468 YYYY= -169.6901 ZZZZ= -98.9864 XXXY= 123.0914 XXXZ= -14.0015 YYYX= 145.9604 YYYZ= 3.6654 ZZZX= -6.5541 ZZZY= 2.1218 XXYY= -211.2303 XXZZ= -171.4879 YYZZ= -44.6517 XXYZ= 1.4834 YYXZ= -2.7099 ZZXY= 39.7666 N-N= 2.130814110481D+02 E-N=-9.683623144481D+02 KE= 2.324998888045D+02 Symmetry AG KE= 1.178141904159D+02 Symmetry AU KE= 1.146856983886D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010507351 -0.000046012 0.004850476 2 1 -0.000045343 -0.000043351 0.010002112 3 1 0.009121572 0.000047747 -0.004251293 4 6 -0.020203086 -0.001611787 0.001342990 5 1 0.000656266 0.000221628 -0.010224963 6 6 0.020203086 0.001611787 -0.001342990 7 1 -0.000656266 -0.000221628 0.010224963 8 6 -0.010507351 0.000046012 -0.004850476 9 1 0.000045343 0.000043351 -0.010002112 10 1 -0.009121572 -0.000047747 0.004251293 11 6 0.007066068 0.010946419 -0.008311655 12 1 0.000425823 -0.001615955 0.008111149 13 1 -0.004808316 -0.006654941 -0.002221453 14 6 -0.007066068 -0.010946419 0.008311655 15 1 -0.000425823 0.001615955 -0.008111149 16 1 0.004808316 0.006654941 0.002221453 ------------------------------------------------------------------- Cartesian Forces: Max 0.020203086 RMS 0.007166525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022228289 RMS 0.005309878 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00646 0.00646 0.01713 0.01713 Eigenvalues --- 0.03196 0.03196 0.03196 0.03196 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09095 0.09095 Eigenvalues --- 0.12677 0.12677 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27421 0.31443 0.31443 Eigenvalues --- 0.35331 0.35331 0.35423 0.35423 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62871 0.628711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.23503970D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02345905 RMS(Int)= 0.00008547 Iteration 2 RMS(Cart)= 0.00008826 RMS(Int)= 0.00001704 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.01000 0.00000 0.02698 0.02698 2.05779 R2 2.02836 0.01006 0.00000 0.02703 0.02703 2.05539 R3 2.48738 0.02223 0.00000 0.03512 0.03512 2.52250 R4 2.03512 0.01024 0.00000 0.02784 0.02784 2.06297 R5 2.85176 -0.00063 0.00000 -0.00196 -0.00196 2.84979 R6 2.03512 0.01024 0.00000 0.02784 0.02784 2.06297 R7 2.48738 0.02223 0.00000 0.03512 0.03512 2.52250 R8 2.85176 -0.00063 0.00000 -0.00196 -0.00196 2.84979 R9 2.03081 0.01000 0.00000 0.02698 0.02698 2.05779 R10 2.02836 0.01006 0.00000 0.02703 0.02703 2.05539 R11 2.04993 0.00824 0.00000 0.02298 0.02298 2.07291 R12 2.05141 0.00847 0.00000 0.02368 0.02368 2.07510 R13 2.93421 0.00010 0.00000 0.00034 0.00034 2.93456 R14 2.04993 0.00824 0.00000 0.02298 0.02298 2.07291 R15 2.05141 0.00847 0.00000 0.02368 0.02368 2.07510 A1 2.03014 -0.00013 0.00000 -0.00077 -0.00077 2.02937 A2 2.12614 -0.00022 0.00000 -0.00132 -0.00132 2.12482 A3 2.12689 0.00034 0.00000 0.00210 0.00210 2.12899 A4 2.08876 -0.00109 0.00000 -0.00534 -0.00535 2.08341 A5 2.17820 0.00164 0.00000 0.00730 0.00729 2.18550 A6 2.01608 -0.00054 0.00000 -0.00199 -0.00200 2.01408 A7 2.08876 -0.00109 0.00000 -0.00534 -0.00535 2.08341 A8 2.01608 -0.00054 0.00000 -0.00199 -0.00200 2.01408 A9 2.17820 0.00164 0.00000 0.00730 0.00729 2.18550 A10 2.12614 -0.00022 0.00000 -0.00132 -0.00132 2.12482 A11 2.12689 0.00034 0.00000 0.00210 0.00210 2.12899 A12 2.03014 -0.00013 0.00000 -0.00077 -0.00077 2.02937 A13 1.91922 -0.00117 0.00000 -0.00413 -0.00420 1.91502 A14 1.91924 -0.00054 0.00000 -0.00067 -0.00068 1.91857 A15 1.94364 0.00295 0.00000 0.01585 0.01582 1.95946 A16 1.87970 -0.00008 0.00000 -0.00947 -0.00949 1.87021 A17 1.90958 -0.00021 0.00000 0.00258 0.00256 1.91214 A18 1.89112 -0.00105 0.00000 -0.00499 -0.00501 1.88611 A19 1.94364 0.00295 0.00000 0.01585 0.01582 1.95946 A20 1.91922 -0.00117 0.00000 -0.00413 -0.00420 1.91502 A21 1.91924 -0.00054 0.00000 -0.00067 -0.00068 1.91857 A22 1.90958 -0.00021 0.00000 0.00258 0.00256 1.91214 A23 1.89112 -0.00105 0.00000 -0.00499 -0.00501 1.88611 A24 1.87970 -0.00008 0.00000 -0.00947 -0.00949 1.87021 D1 -3.14069 0.00001 0.00000 -0.00041 -0.00040 -3.14109 D2 0.02021 0.00006 0.00000 0.00244 0.00243 0.02264 D3 -0.00302 0.00001 0.00000 -0.00025 -0.00025 -0.00327 D4 -3.12531 0.00007 0.00000 0.00259 0.00259 -3.12272 D5 -0.11850 -0.00059 0.00000 0.00093 0.00094 -0.11756 D6 -2.18550 0.00054 0.00000 0.01548 0.01548 -2.17002 D7 2.00120 0.00031 0.00000 0.01192 0.01191 2.01311 D8 3.04167 -0.00053 0.00000 0.00370 0.00372 3.04539 D9 0.97467 0.00060 0.00000 0.01825 0.01825 0.99293 D10 -1.12181 0.00037 0.00000 0.01470 0.01468 -1.10713 D11 3.14069 -0.00001 0.00000 0.00041 0.00040 3.14109 D12 0.00302 -0.00001 0.00000 0.00025 0.00025 0.00327 D13 -0.02021 -0.00006 0.00000 -0.00244 -0.00243 -0.02264 D14 3.12531 -0.00007 0.00000 -0.00259 -0.00259 3.12272 D15 1.12181 -0.00037 0.00000 -0.01470 -0.01468 1.10713 D16 -3.04167 0.00053 0.00000 -0.00370 -0.00372 -3.04539 D17 -0.97467 -0.00060 0.00000 -0.01825 -0.01825 -0.99293 D18 -2.00120 -0.00031 0.00000 -0.01192 -0.01191 -2.01311 D19 0.11850 0.00059 0.00000 -0.00093 -0.00094 0.11756 D20 2.18550 -0.00054 0.00000 -0.01548 -0.01548 2.17002 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.01629 -0.00032 0.00000 -0.00696 -0.00700 1.00928 D23 -1.02858 0.00048 0.00000 0.00577 0.00574 -1.02284 D24 -1.01629 0.00032 0.00000 0.00696 0.00700 -1.00928 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.09673 0.00080 0.00000 0.01273 0.01274 1.10947 D27 1.02858 -0.00048 0.00000 -0.00577 -0.00574 1.02284 D28 -1.09673 -0.00080 0.00000 -0.01273 -0.01274 -1.10947 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.022228 0.000450 NO RMS Force 0.005310 0.000300 NO Maximum Displacement 0.075087 0.001800 NO RMS Displacement 0.023426 0.001200 NO Predicted change in Energy=-2.144086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028642 -0.009358 0.005628 2 1 0 0.033346 -0.014603 1.094541 3 1 0 1.001834 -0.011156 -0.480074 4 6 0 -1.109558 -0.005234 -0.691733 5 1 0 -1.069080 -0.000490 -1.782646 6 6 0 -4.647072 1.350212 0.149017 7 1 0 -4.687550 1.345468 1.239930 8 6 0 -5.785272 1.354336 -0.548344 9 1 0 -5.789976 1.359581 -1.637258 10 1 0 -6.758464 1.356135 -0.062642 11 6 0 -2.494596 0.020726 -0.095746 12 1 0 -2.430650 -0.085408 0.994172 13 1 0 -3.079175 -0.830039 -0.470278 14 6 0 -3.262034 1.324252 -0.446970 15 1 0 -3.325980 1.430387 -1.536888 16 1 0 -2.677455 2.175017 -0.072438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088936 0.000000 3 H 1.087664 1.848619 0.000000 4 C 1.334852 2.120636 2.121983 0.000000 5 H 2.098332 3.081193 2.446527 1.091674 0.000000 6 C 4.871477 4.966191 5.844589 3.880477 4.284594 7 H 5.059795 4.915058 6.096551 4.284594 4.903151 8 C 5.997344 6.199144 6.923442 4.871477 5.059795 9 H 6.199144 6.577400 7.024720 4.966191 4.915058 10 H 6.923442 7.024720 7.890879 5.844589 6.096551 11 C 2.525452 2.794374 3.517634 1.508046 2.208659 12 H 2.651626 2.467056 3.736424 2.143359 3.093833 13 H 3.249389 3.577902 4.162367 2.146797 2.539871 14 C 3.579373 3.876638 4.468220 2.541770 2.889294 15 H 3.963043 4.505273 4.682401 2.772692 2.683543 16 H 3.478585 3.674877 4.299150 2.755961 3.200705 6 7 8 9 10 6 C 0.000000 7 H 1.091674 0.000000 8 C 1.334852 2.098332 0.000000 9 H 2.120636 3.081193 1.088936 0.000000 10 H 2.121983 2.446527 1.087664 1.848619 0.000000 11 C 2.541770 2.889294 3.579373 3.876638 4.468220 12 H 2.772692 2.683543 3.963043 4.505273 4.682401 13 H 2.755961 3.200705 3.478585 3.674877 4.299150 14 C 1.508046 2.208659 2.525452 2.794374 3.517634 15 H 2.143359 3.093833 2.651626 2.467056 3.736424 16 H 2.146797 2.539871 3.249389 3.577902 4.162367 11 12 13 14 15 11 C 0.000000 12 H 1.096939 0.000000 13 H 1.098093 1.766260 0.000000 14 C 1.552900 2.180649 2.162163 0.000000 15 H 2.180649 3.083101 2.511592 1.096939 0.000000 16 H 2.162163 2.511592 3.057780 1.098093 1.766260 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906957 -0.681847 0.276986 2 1 0 2.911661 -0.687092 1.365900 3 1 0 3.880149 -0.683646 -0.208716 4 6 0 1.768757 -0.677723 -0.420375 5 1 0 1.809235 -0.672979 -1.511288 6 6 0 -1.768757 0.677723 0.420375 7 1 0 -1.809235 0.672979 1.511288 8 6 0 -2.906957 0.681847 -0.276986 9 1 0 -2.911661 0.687092 -1.365900 10 1 0 -3.880149 0.683646 0.208716 11 6 0 0.383719 -0.651763 0.175612 12 1 0 0.447665 -0.757897 1.265530 13 1 0 -0.200860 -1.502528 -0.198920 14 6 0 -0.383719 0.651763 -0.175612 15 1 0 -0.447665 0.757897 -1.265530 16 1 0 0.200860 1.502528 0.198920 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8656932 1.3408356 1.3227329 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU 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 211.4201928278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 20575244. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611616262 A.U. after 11 cycles Convg = 0.7053D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587435 -0.000089611 -0.000990567 2 1 -0.000329351 0.000055997 -0.000290575 3 1 -0.000592569 -0.000156757 -0.000036827 4 6 -0.001026565 -0.000075533 0.001800590 5 1 0.000741702 0.000179250 0.000011296 6 6 0.001026565 0.000075533 -0.001800590 7 1 -0.000741702 -0.000179250 -0.000011296 8 6 0.000587435 0.000089611 0.000990567 9 1 0.000329351 -0.000055997 0.000290575 10 1 0.000592569 0.000156757 0.000036827 11 6 0.001859174 0.002539284 -0.001692182 12 1 -0.000301502 -0.000300763 0.000430739 13 1 -0.000169636 -0.000745400 0.000270154 14 6 -0.001859174 -0.002539284 0.001692182 15 1 0.000301502 0.000300763 -0.000430739 16 1 0.000169636 0.000745400 -0.000270154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539284 RMS 0.000926097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001976385 RMS 0.000578827 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.35D-01 Eigenvalues --- 0.00230 0.00643 0.00646 0.01711 0.01712 Eigenvalues --- 0.03196 0.03196 0.03196 0.03198 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09241 0.09251 Eigenvalues --- 0.12786 0.12804 0.15917 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21831 0.21955 Eigenvalues --- 0.22001 0.22002 0.27330 0.30828 0.31443 Eigenvalues --- 0.34862 0.35331 0.35391 0.35423 0.36367 Eigenvalues --- 0.36368 0.36647 0.36698 0.36808 0.37728 Eigenvalues --- 0.62871 0.670901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.80202183D-05. Quartic linear search produced a step of -0.01794. Iteration 1 RMS(Cart)= 0.00890542 RMS(Int)= 0.00003427 Iteration 2 RMS(Cart)= 0.00004726 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05779 -0.00029 -0.00048 0.00024 -0.00024 2.05755 R2 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05457 R3 2.52250 -0.00198 -0.00063 -0.00174 -0.00237 2.52013 R4 2.06297 0.00002 -0.00050 0.00111 0.00061 2.06358 R5 2.84979 -0.00184 0.00004 -0.00581 -0.00577 2.84402 R6 2.06297 0.00002 -0.00050 0.00111 0.00061 2.06358 R7 2.52250 -0.00198 -0.00063 -0.00174 -0.00237 2.52013 R8 2.84979 -0.00184 0.00004 -0.00581 -0.00577 2.84402 R9 2.05779 -0.00029 -0.00048 0.00024 -0.00024 2.05755 R10 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05457 R11 2.07291 0.00044 -0.00041 0.00209 0.00168 2.07459 R12 2.07510 0.00058 -0.00042 0.00250 0.00208 2.07717 R13 2.93456 -0.00150 -0.00001 -0.00536 -0.00537 2.92919 R14 2.07291 0.00044 -0.00041 0.00209 0.00168 2.07459 R15 2.07510 0.00058 -0.00042 0.00250 0.00208 2.07717 A1 2.02937 0.00043 0.00001 0.00260 0.00261 2.03199 A2 2.12482 -0.00024 0.00002 -0.00155 -0.00153 2.12329 A3 2.12899 -0.00019 -0.00004 -0.00106 -0.00110 2.12789 A4 2.08341 -0.00078 0.00010 -0.00493 -0.00483 2.07858 A5 2.18550 0.00003 -0.00013 0.00044 0.00031 2.18581 A6 2.01408 0.00075 0.00004 0.00454 0.00458 2.01866 A7 2.08341 -0.00078 0.00010 -0.00493 -0.00483 2.07858 A8 2.01408 0.00075 0.00004 0.00454 0.00458 2.01866 A9 2.18550 0.00003 -0.00013 0.00044 0.00031 2.18581 A10 2.12482 -0.00024 0.00002 -0.00155 -0.00153 2.12329 A11 2.12899 -0.00019 -0.00004 -0.00106 -0.00110 2.12789 A12 2.02937 0.00043 0.00001 0.00260 0.00261 2.03199 A13 1.91502 0.00004 0.00008 0.00130 0.00137 1.91639 A14 1.91857 -0.00022 0.00001 -0.00115 -0.00114 1.91742 A15 1.95946 0.00037 -0.00028 0.00340 0.00311 1.96257 A16 1.87021 -0.00024 0.00017 -0.00538 -0.00521 1.86500 A17 1.91214 -0.00010 -0.00005 0.00027 0.00022 1.91236 A18 1.88611 0.00012 0.00009 0.00114 0.00123 1.88735 A19 1.95946 0.00037 -0.00028 0.00340 0.00311 1.96257 A20 1.91502 0.00004 0.00008 0.00130 0.00137 1.91639 A21 1.91857 -0.00022 0.00001 -0.00115 -0.00114 1.91742 A22 1.91214 -0.00010 -0.00005 0.00027 0.00022 1.91236 A23 1.88611 0.00012 0.00009 0.00114 0.00123 1.88735 A24 1.87021 -0.00024 0.00017 -0.00538 -0.00521 1.86500 D1 -3.14109 -0.00001 0.00001 0.00031 0.00032 -3.14077 D2 0.02264 -0.00008 -0.00004 -0.00313 -0.00317 0.01948 D3 -0.00327 -0.00010 0.00000 -0.00242 -0.00242 -0.00569 D4 -3.12272 -0.00017 -0.00005 -0.00586 -0.00590 -3.12862 D5 -0.11756 -0.00005 -0.00002 0.01417 0.01415 -0.10341 D6 -2.17002 0.00035 -0.00028 0.02064 0.02036 -2.14966 D7 2.01311 0.00010 -0.00021 0.01774 0.01753 2.03064 D8 3.04539 -0.00010 -0.00007 0.01095 0.01088 3.05627 D9 0.99293 0.00030 -0.00033 0.01742 0.01709 1.01002 D10 -1.10713 0.00004 -0.00026 0.01452 0.01426 -1.09287 D11 3.14109 0.00001 -0.00001 -0.00031 -0.00032 3.14077 D12 0.00327 0.00010 0.00000 0.00242 0.00242 0.00569 D13 -0.02264 0.00008 0.00004 0.00313 0.00317 -0.01948 D14 3.12272 0.00017 0.00005 0.00586 0.00590 3.12862 D15 1.10713 -0.00004 0.00026 -0.01452 -0.01426 1.09287 D16 -3.04539 0.00010 0.00007 -0.01095 -0.01088 -3.05627 D17 -0.99293 -0.00030 0.00033 -0.01742 -0.01709 -1.01002 D18 -2.01311 -0.00010 0.00021 -0.01774 -0.01753 -2.03064 D19 0.11756 0.00005 0.00002 -0.01417 -0.01415 0.10341 D20 2.17002 -0.00035 0.00028 -0.02064 -0.02036 2.14966 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.00928 -0.00022 0.00013 -0.00414 -0.00402 1.00527 D23 -1.02284 0.00005 -0.00010 0.00148 0.00138 -1.02146 D24 -1.00928 0.00022 -0.00013 0.00414 0.00402 -1.00527 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.10947 0.00027 -0.00023 0.00562 0.00540 1.11487 D27 1.02284 -0.00005 0.00010 -0.00148 -0.00138 1.02146 D28 -1.10947 -0.00027 0.00023 -0.00562 -0.00540 -1.11487 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.024143 0.001800 NO RMS Displacement 0.008906 0.001200 NO Predicted change in Energy=-5.056412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029125 -0.012321 0.005540 2 1 0 0.033579 -0.024417 1.094272 3 1 0 1.000716 -0.017874 -0.482363 4 6 0 -1.108895 0.001196 -0.689594 5 1 0 -1.064554 0.012286 -1.780635 6 6 0 -4.647735 1.343783 0.146877 7 1 0 -4.692076 1.332692 1.237919 8 6 0 -5.785755 1.357299 -0.548256 9 1 0 -5.790209 1.369395 -1.636988 10 1 0 -6.757346 1.362853 -0.060353 11 6 0 -2.490460 0.025573 -0.093203 12 1 0 -2.426311 -0.076005 0.998031 13 1 0 -3.070606 -0.833110 -0.459698 14 6 0 -3.266171 1.319406 -0.449513 15 1 0 -3.330319 1.420984 -1.540748 16 1 0 -2.686024 2.178089 -0.083018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088808 0.000000 3 H 1.087230 1.849642 0.000000 4 C 1.333598 2.118509 2.119850 0.000000 5 H 2.094555 3.077715 2.439622 1.091998 0.000000 6 C 4.871551 4.968323 5.844232 3.876289 4.281048 7 H 5.061379 4.918760 6.098465 4.281048 4.900414 8 C 5.999615 6.202555 6.924712 4.871551 5.061379 9 H 6.202555 6.581717 7.026688 4.968323 4.918760 10 H 6.924712 7.026688 7.891262 5.844232 6.098465 11 C 2.521803 2.789869 3.513067 1.504990 2.209255 12 H 2.649200 2.462313 3.733559 2.142341 3.095669 13 H 3.240135 3.564376 4.152202 2.144115 2.546333 14 C 3.583231 3.882973 4.471657 2.539519 2.885752 15 H 3.966261 4.510911 4.684907 2.770376 2.678743 16 H 3.489666 3.692328 4.309731 2.755746 3.194021 6 7 8 9 10 6 C 0.000000 7 H 1.091998 0.000000 8 C 1.333598 2.094555 0.000000 9 H 2.118509 3.077715 1.088808 0.000000 10 H 2.119850 2.439622 1.087230 1.849642 0.000000 11 C 2.539519 2.885752 3.583231 3.882973 4.471657 12 H 2.770376 2.678743 3.966261 4.510911 4.684907 13 H 2.755746 3.194021 3.489666 3.692328 4.309731 14 C 1.504990 2.209255 2.521803 2.789869 3.513067 15 H 2.142341 3.095669 2.649200 2.462313 3.733559 16 H 2.144115 2.546333 3.240135 3.564376 4.152202 11 12 13 14 15 11 C 0.000000 12 H 1.097828 0.000000 13 H 1.099193 1.764454 0.000000 14 C 1.550060 2.178972 2.161406 0.000000 15 H 2.178972 3.082791 2.513376 1.097828 0.000000 16 H 2.161406 2.513376 3.058939 1.099193 1.764454 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.907440 -0.684810 0.276898 2 1 0 2.911894 -0.696906 1.365630 3 1 0 3.879031 -0.690364 -0.211005 4 6 0 1.769420 -0.671293 -0.418236 5 1 0 1.813761 -0.660203 -1.509277 6 6 0 -1.769420 0.671293 0.418236 7 1 0 -1.813761 0.660203 1.509277 8 6 0 -2.907440 0.684810 -0.276898 9 1 0 -2.911894 0.696906 -1.365630 10 1 0 -3.879031 0.690364 0.211005 11 6 0 0.387856 -0.646916 0.178155 12 1 0 0.452004 -0.748494 1.269390 13 1 0 -0.192291 -1.505599 -0.188340 14 6 0 -0.387856 0.646916 -0.178155 15 1 0 -0.452004 0.748494 -1.269390 16 1 0 0.192291 1.505599 0.188340 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0086819 1.3409395 1.3220874 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU 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 211.5675325395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 20575244. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611683234 A.U. after 9 cycles Convg = 0.6307D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228506 -0.000194485 -0.000059138 2 1 -0.000048263 0.000069507 -0.000189758 3 1 -0.000250991 -0.000032478 0.000048182 4 6 -0.000333596 -0.000093474 0.000300631 5 1 0.000158171 0.000142077 0.000137597 6 6 0.000333596 0.000093474 -0.000300631 7 1 -0.000158171 -0.000142077 -0.000137597 8 6 -0.000228506 0.000194485 0.000059138 9 1 0.000048263 -0.000069507 0.000189758 10 1 0.000250991 0.000032478 -0.000048182 11 6 0.000393702 0.000879266 -0.000547616 12 1 -0.000049145 -0.000087091 -0.000015726 13 1 -0.000012048 -0.000198158 0.000182563 14 6 -0.000393702 -0.000879266 0.000547616 15 1 0.000049145 0.000087091 0.000015726 16 1 0.000012048 0.000198158 -0.000182563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879266 RMS 0.000272993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000402186 RMS 0.000141272 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.32D+00 RLast= 5.99D-02 DXMaxT set to 3.35D-01 Eigenvalues --- 0.00230 0.00471 0.00646 0.01701 0.01705 Eigenvalues --- 0.03143 0.03196 0.03196 0.03219 0.04059 Eigenvalues --- 0.04059 0.04987 0.05405 0.09178 0.09290 Eigenvalues --- 0.12812 0.12883 0.15560 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.21256 0.21947 Eigenvalues --- 0.22000 0.22021 0.27172 0.31443 0.31798 Eigenvalues --- 0.35058 0.35331 0.35423 0.35478 0.36367 Eigenvalues --- 0.36429 0.36647 0.36713 0.36808 0.37340 Eigenvalues --- 0.62871 0.681371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52192202D-05. Quartic linear search produced a step of 0.50627. Iteration 1 RMS(Cart)= 0.01122364 RMS(Int)= 0.00004470 Iteration 2 RMS(Cart)= 0.00006326 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R2 2.05457 -0.00024 -0.00042 -0.00040 -0.00082 2.05375 R3 2.52013 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R4 2.06358 -0.00013 0.00031 -0.00043 -0.00012 2.06345 R5 2.84402 -0.00031 -0.00292 0.00055 -0.00237 2.84165 R6 2.06358 -0.00013 0.00031 -0.00043 -0.00012 2.06345 R7 2.52013 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R8 2.84402 -0.00031 -0.00292 0.00055 -0.00237 2.84165 R9 2.05755 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R10 2.05457 -0.00024 -0.00042 -0.00040 -0.00082 2.05375 R11 2.07459 -0.00001 0.00085 -0.00039 0.00046 2.07505 R12 2.07717 0.00010 0.00105 -0.00005 0.00100 2.07818 R13 2.92919 -0.00040 -0.00272 -0.00028 -0.00300 2.92619 R14 2.07459 -0.00001 0.00085 -0.00039 0.00046 2.07505 R15 2.07717 0.00010 0.00105 -0.00005 0.00100 2.07818 A1 2.03199 0.00008 0.00132 -0.00018 0.00114 2.03313 A2 2.12329 -0.00002 -0.00077 0.00039 -0.00038 2.12291 A3 2.12789 -0.00007 -0.00056 -0.00020 -0.00075 2.12714 A4 2.07858 -0.00025 -0.00245 -0.00043 -0.00288 2.07570 A5 2.18581 0.00016 0.00016 0.00109 0.00125 2.18705 A6 2.01866 0.00009 0.00232 -0.00065 0.00166 2.02032 A7 2.07858 -0.00025 -0.00245 -0.00043 -0.00288 2.07570 A8 2.01866 0.00009 0.00232 -0.00065 0.00166 2.02032 A9 2.18581 0.00016 0.00016 0.00109 0.00125 2.18705 A10 2.12329 -0.00002 -0.00077 0.00039 -0.00038 2.12291 A11 2.12789 -0.00007 -0.00056 -0.00020 -0.00075 2.12714 A12 2.03199 0.00008 0.00132 -0.00018 0.00114 2.03313 A13 1.91639 -0.00011 0.00069 -0.00105 -0.00037 1.91603 A14 1.91742 -0.00010 -0.00058 -0.00008 -0.00066 1.91676 A15 1.96257 0.00033 0.00157 0.00208 0.00365 1.96621 A16 1.86500 -0.00007 -0.00264 -0.00133 -0.00397 1.86103 A17 1.91236 -0.00003 0.00011 0.00040 0.00051 1.91287 A18 1.88735 -0.00004 0.00062 -0.00017 0.00045 1.88780 A19 1.96257 0.00033 0.00157 0.00208 0.00365 1.96621 A20 1.91639 -0.00011 0.00069 -0.00105 -0.00037 1.91603 A21 1.91742 -0.00010 -0.00058 -0.00008 -0.00066 1.91676 A22 1.91236 -0.00003 0.00011 0.00040 0.00051 1.91287 A23 1.88735 -0.00004 0.00062 -0.00017 0.00045 1.88780 A24 1.86500 -0.00007 -0.00264 -0.00133 -0.00397 1.86103 D1 -3.14077 -0.00005 0.00016 -0.00209 -0.00194 3.14048 D2 0.01948 -0.00007 -0.00160 -0.00241 -0.00401 0.01547 D3 -0.00569 -0.00002 -0.00122 0.00036 -0.00087 -0.00655 D4 -3.12862 -0.00004 -0.00299 0.00005 -0.00294 -3.13156 D5 -0.10341 -0.00002 0.00717 0.01107 0.01824 -0.08517 D6 -2.14966 0.00019 0.01031 0.01336 0.02368 -2.12598 D7 2.03064 0.00009 0.00888 0.01226 0.02114 2.05178 D8 3.05627 -0.00003 0.00551 0.01077 0.01627 3.07254 D9 1.01002 0.00017 0.00865 0.01306 0.02171 1.03172 D10 -1.09287 0.00007 0.00722 0.01195 0.01917 -1.07370 D11 3.14077 0.00005 -0.00016 0.00209 0.00194 -3.14048 D12 0.00569 0.00002 0.00122 -0.00036 0.00087 0.00655 D13 -0.01948 0.00007 0.00160 0.00241 0.00401 -0.01547 D14 3.12862 0.00004 0.00299 -0.00005 0.00294 3.13156 D15 1.09287 -0.00007 -0.00722 -0.01195 -0.01917 1.07370 D16 -3.05627 0.00003 -0.00551 -0.01077 -0.01627 -3.07254 D17 -1.01002 -0.00017 -0.00865 -0.01306 -0.02171 -1.03172 D18 -2.03064 -0.00009 -0.00888 -0.01226 -0.02114 -2.05178 D19 0.10341 0.00002 -0.00717 -0.01107 -0.01824 0.08517 D20 2.14966 -0.00019 -0.01031 -0.01336 -0.02368 2.12598 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.00527 -0.00006 -0.00203 -0.00036 -0.00240 1.00287 D23 -1.02146 0.00006 0.00070 0.00111 0.00181 -1.01965 D24 -1.00527 0.00006 0.00203 0.00036 0.00240 -1.00287 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.11487 0.00011 0.00273 0.00147 0.00420 1.11907 D27 1.02146 -0.00006 -0.00070 -0.00111 -0.00181 1.01965 D28 -1.11487 -0.00011 -0.00273 -0.00147 -0.00420 -1.11907 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.029491 0.001800 NO RMS Displacement 0.011216 0.001200 NO Predicted change in Energy=-1.636034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033490 -0.018078 0.006186 2 1 0 0.039475 -0.038170 1.094516 3 1 0 1.003384 -0.024789 -0.484111 4 6 0 -1.105566 0.007255 -0.686576 5 1 0 -1.060025 0.027892 -1.777362 6 6 0 -4.651064 1.337723 0.143859 7 1 0 -4.696605 1.317086 1.234646 8 6 0 -5.790120 1.363056 -0.548902 9 1 0 -5.796105 1.383149 -1.637232 10 1 0 -6.760014 1.369767 -0.058605 11 6 0 -2.485545 0.030500 -0.089636 12 1 0 -2.419705 -0.064332 1.002350 13 1 0 -3.060943 -0.836013 -0.446659 14 6 0 -3.271085 1.314478 -0.453080 15 1 0 -3.336925 1.409311 -1.545066 16 1 0 -2.695687 2.180991 -0.096057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088532 0.000000 3 H 1.086799 1.849693 0.000000 4 C 1.333420 2.117892 2.118889 0.000000 5 H 2.092590 3.075865 2.435761 1.091932 0.000000 6 C 4.878749 4.979757 5.850091 3.876896 4.278120 7 H 5.066120 4.928165 6.102838 4.278120 4.894786 8 C 6.010831 6.216786 6.934119 4.878749 5.066120 9 H 6.216786 6.598226 7.038822 4.979757 4.928165 10 H 6.934119 7.038822 7.899126 5.850091 6.102838 11 C 2.521324 2.789741 3.511594 1.503735 2.209193 12 H 2.648141 2.461046 3.732114 2.141158 3.095810 13 H 3.232585 3.553078 4.144665 2.142933 2.553581 14 C 3.592611 3.896732 4.479474 2.540242 2.880593 15 H 3.975364 4.523568 4.692605 2.771593 2.673303 16 H 3.506389 3.717963 4.324254 2.757232 3.184025 6 7 8 9 10 6 C 0.000000 7 H 1.091932 0.000000 8 C 1.333420 2.092590 0.000000 9 H 2.117892 3.075865 1.088532 0.000000 10 H 2.118889 2.435761 1.086799 1.849693 0.000000 11 C 2.540242 2.880593 3.592611 3.896732 4.479474 12 H 2.771593 2.673303 3.975364 4.523568 4.692605 13 H 2.757232 3.184025 3.506389 3.717963 4.324254 14 C 1.503735 2.209193 2.521324 2.789741 3.511594 15 H 2.141158 3.095810 2.648141 2.461046 3.732114 16 H 2.142933 2.553581 3.232585 3.553078 4.144665 11 12 13 14 15 11 C 0.000000 12 H 1.098071 0.000000 13 H 1.099725 1.762471 0.000000 14 C 1.548473 2.178129 2.160744 0.000000 15 H 2.178129 3.082571 2.514785 1.098071 0.000000 16 H 2.160744 2.514785 3.059191 1.099725 1.762471 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.911805 -0.690567 0.277544 2 1 0 2.917790 -0.710660 1.365874 3 1 0 3.881699 -0.697278 -0.212753 4 6 0 1.772749 -0.665234 -0.415217 5 1 0 1.818290 -0.644597 -1.506004 6 6 0 -1.772749 0.665234 0.415217 7 1 0 -1.818290 0.644597 1.506004 8 6 0 -2.911805 0.690567 -0.277544 9 1 0 -2.917790 0.710660 -1.365874 10 1 0 -3.881699 0.697278 0.212753 11 6 0 0.392770 -0.641989 0.181722 12 1 0 0.458610 -0.736821 1.273708 13 1 0 -0.182628 -1.508502 -0.175301 14 6 0 -0.392770 0.641989 -0.181722 15 1 0 -0.458610 0.736821 -1.273708 16 1 0 0.182628 1.508502 0.175301 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1716899 1.3374645 1.3178057 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU 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 211.5468838623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 20575244. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611702183 A.U. after 9 cycles Convg = 0.6762D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009117 -0.000073964 0.000151702 2 1 0.000050281 0.000017357 0.000000367 3 1 0.000029158 -0.000028813 0.000000837 4 6 0.000218985 0.000084378 -0.000238769 5 1 -0.000099269 0.000045108 0.000028845 6 6 -0.000218985 -0.000084378 0.000238769 7 1 0.000099269 -0.000045108 -0.000028845 8 6 -0.000009117 0.000073964 -0.000151702 9 1 -0.000050281 -0.000017357 -0.000000367 10 1 -0.000029158 0.000028813 -0.000000837 11 6 -0.000374745 -0.000140454 0.000206911 12 1 0.000042109 0.000066974 -0.000061152 13 1 0.000072950 0.000024114 0.000003915 14 6 0.000374745 0.000140454 -0.000206911 15 1 -0.000042109 -0.000066974 0.000061152 16 1 -0.000072950 -0.000024114 -0.000003915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374745 RMS 0.000125295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218967 RMS 0.000060837 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.16D+00 RLast= 7.15D-02 DXMaxT set to 3.35D-01 Eigenvalues --- 0.00230 0.00329 0.00646 0.01690 0.01702 Eigenvalues --- 0.03122 0.03196 0.03196 0.03221 0.04028 Eigenvalues --- 0.04032 0.05393 0.05407 0.09191 0.09331 Eigenvalues --- 0.12840 0.12909 0.15934 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16836 0.21779 0.21943 Eigenvalues --- 0.22000 0.22029 0.27182 0.31443 0.33557 Eigenvalues --- 0.35269 0.35331 0.35423 0.35747 0.36367 Eigenvalues --- 0.36508 0.36647 0.36746 0.36808 0.37471 Eigenvalues --- 0.62871 0.695111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.43659890D-06. Quartic linear search produced a step of 0.20136. Iteration 1 RMS(Cart)= 0.00526251 RMS(Int)= 0.00000927 Iteration 2 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00000 -0.00011 0.00006 -0.00004 2.05698 R2 2.05375 0.00003 -0.00016 0.00014 -0.00003 2.05373 R3 2.51980 0.00015 -0.00007 0.00017 0.00010 2.51990 R4 2.06345 -0.00003 -0.00003 0.00000 -0.00003 2.06342 R5 2.84165 0.00022 -0.00048 0.00060 0.00012 2.84177 R6 2.06345 -0.00003 -0.00003 0.00000 -0.00003 2.06342 R7 2.51980 0.00015 -0.00007 0.00017 0.00010 2.51990 R8 2.84165 0.00022 -0.00048 0.00060 0.00012 2.84177 R9 2.05703 0.00000 -0.00011 0.00006 -0.00004 2.05698 R10 2.05375 0.00003 -0.00016 0.00014 -0.00003 2.05373 R11 2.07505 -0.00007 0.00009 -0.00010 -0.00001 2.07504 R12 2.07818 -0.00006 0.00020 -0.00011 0.00010 2.07827 R13 2.92619 -0.00001 -0.00060 -0.00014 -0.00074 2.92544 R14 2.07505 -0.00007 0.00009 -0.00010 -0.00001 2.07504 R15 2.07818 -0.00006 0.00020 -0.00011 0.00010 2.07827 A1 2.03313 -0.00004 0.00023 -0.00023 0.00000 2.03313 A2 2.12291 0.00006 -0.00008 0.00036 0.00029 2.12320 A3 2.12714 -0.00002 -0.00015 -0.00014 -0.00029 2.12685 A4 2.07570 0.00011 -0.00058 0.00069 0.00011 2.07581 A5 2.18705 -0.00001 0.00025 -0.00014 0.00011 2.18716 A6 2.02032 -0.00010 0.00033 -0.00053 -0.00019 2.02013 A7 2.07570 0.00011 -0.00058 0.00069 0.00011 2.07581 A8 2.02032 -0.00010 0.00033 -0.00053 -0.00019 2.02013 A9 2.18705 -0.00001 0.00025 -0.00014 0.00011 2.18716 A10 2.12291 0.00006 -0.00008 0.00036 0.00029 2.12320 A11 2.12714 -0.00002 -0.00015 -0.00014 -0.00029 2.12685 A12 2.03313 -0.00004 0.00023 -0.00023 0.00000 2.03313 A13 1.91603 -0.00001 -0.00007 -0.00011 -0.00018 1.91584 A14 1.91676 -0.00001 -0.00013 -0.00034 -0.00048 1.91628 A15 1.96621 -0.00004 0.00073 -0.00050 0.00023 1.96644 A16 1.86103 0.00002 -0.00080 0.00060 -0.00020 1.86082 A17 1.91287 0.00002 0.00010 0.00015 0.00025 1.91312 A18 1.88780 0.00003 0.00009 0.00028 0.00037 1.88817 A19 1.96621 -0.00004 0.00073 -0.00050 0.00023 1.96644 A20 1.91603 -0.00001 -0.00007 -0.00011 -0.00018 1.91584 A21 1.91676 -0.00001 -0.00013 -0.00034 -0.00048 1.91628 A22 1.91287 0.00002 0.00010 0.00015 0.00025 1.91312 A23 1.88780 0.00003 0.00009 0.00028 0.00037 1.88817 A24 1.86103 0.00002 -0.00080 0.00060 -0.00020 1.86082 D1 3.14048 0.00000 -0.00039 0.00043 0.00004 3.14051 D2 0.01547 -0.00003 -0.00081 -0.00114 -0.00195 0.01352 D3 -0.00655 -0.00001 -0.00017 -0.00014 -0.00032 -0.00687 D4 -3.13156 -0.00003 -0.00059 -0.00171 -0.00230 -3.13386 D5 -0.08517 0.00005 0.00367 0.00634 0.01001 -0.07516 D6 -2.12598 0.00004 0.00477 0.00588 0.01065 -2.11534 D7 2.05178 0.00005 0.00426 0.00610 0.01036 2.06214 D8 3.07254 0.00003 0.00328 0.00480 0.00808 3.08062 D9 1.03172 0.00002 0.00437 0.00434 0.00871 1.04044 D10 -1.07370 0.00002 0.00386 0.00457 0.00843 -1.06527 D11 -3.14048 0.00000 0.00039 -0.00043 -0.00004 -3.14051 D12 0.00655 0.00001 0.00017 0.00014 0.00032 0.00687 D13 -0.01547 0.00003 0.00081 0.00114 0.00195 -0.01352 D14 3.13156 0.00003 0.00059 0.00171 0.00230 3.13386 D15 1.07370 -0.00002 -0.00386 -0.00457 -0.00843 1.06527 D16 -3.07254 -0.00003 -0.00328 -0.00480 -0.00808 -3.08062 D17 -1.03172 -0.00002 -0.00437 -0.00434 -0.00871 -1.04044 D18 -2.05178 -0.00005 -0.00426 -0.00610 -0.01036 -2.06214 D19 0.08517 -0.00005 -0.00367 -0.00634 -0.01001 0.07516 D20 2.12598 -0.00004 -0.00477 -0.00588 -0.01065 2.11534 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.00287 0.00002 -0.00048 0.00038 -0.00011 1.00276 D23 -1.01965 -0.00003 0.00036 -0.00057 -0.00020 -1.01985 D24 -1.00287 -0.00002 0.00048 -0.00038 0.00011 -1.00276 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.11907 -0.00005 0.00085 -0.00094 -0.00009 1.11898 D27 1.01965 0.00003 -0.00036 0.00057 0.00020 1.01985 D28 -1.11907 0.00005 -0.00085 0.00094 0.00009 -1.11898 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.014068 0.001800 NO RMS Displacement 0.005261 0.001200 NO Predicted change in Energy=-2.270707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035467 -0.020460 0.006620 2 1 0 0.042402 -0.044910 1.094831 3 1 0 1.004871 -0.027977 -0.484604 4 6 0 -1.104007 0.010502 -0.685329 5 1 0 -1.059227 0.035336 -1.776045 6 6 0 -4.652623 1.334477 0.142613 7 1 0 -4.697403 1.309642 1.233329 8 6 0 -5.792097 1.365438 -0.549336 9 1 0 -5.799032 1.389888 -1.637547 10 1 0 -6.761501 1.372956 -0.058112 11 6 0 -2.483715 0.032454 -0.087558 12 1 0 -2.416747 -0.058360 1.004696 13 1 0 -3.056594 -0.837283 -0.440930 14 6 0 -3.272915 1.312524 -0.455158 15 1 0 -3.339883 1.403338 -1.547412 16 1 0 -2.700036 2.182261 -0.101786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088508 0.000000 3 H 1.086785 1.849662 0.000000 4 C 1.333473 2.118087 2.118758 0.000000 5 H 2.092692 3.076029 2.435637 1.091917 0.000000 6 C 4.881858 4.985247 5.852941 3.876993 4.275688 7 H 5.066956 4.931505 6.103805 4.275688 4.890450 8 C 6.015837 6.223644 6.938628 4.881858 5.066956 9 H 6.223644 6.606579 7.045049 4.985247 4.931505 10 H 6.938628 7.045049 7.903229 5.852941 6.103805 11 C 2.521497 2.790214 3.511627 1.503797 2.209109 12 H 2.647819 2.460837 3.731810 2.141077 3.095829 13 H 3.229294 3.548266 4.141543 2.142678 2.556065 14 C 3.596592 3.903386 4.482997 2.540158 2.876867 15 H 3.979347 4.529760 4.696287 2.771701 2.669287 16 H 3.513788 3.730033 4.331055 2.757602 3.178786 6 7 8 9 10 6 C 0.000000 7 H 1.091917 0.000000 8 C 1.333473 2.092692 0.000000 9 H 2.118087 3.076029 1.088508 0.000000 10 H 2.118758 2.435637 1.086785 1.849662 0.000000 11 C 2.540158 2.876867 3.596592 3.903386 4.482997 12 H 2.771701 2.669287 3.979347 4.529760 4.696287 13 H 2.757602 3.178786 3.513788 3.730033 4.331055 14 C 1.503797 2.209109 2.521497 2.790214 3.511627 15 H 2.141077 3.095829 2.647819 2.460837 3.731810 16 H 2.142678 2.556065 3.229294 3.548266 4.141543 11 12 13 14 15 11 C 0.000000 12 H 1.098066 0.000000 13 H 1.099775 1.762373 0.000000 14 C 1.548078 2.177963 2.160710 0.000000 15 H 2.177963 3.082531 2.514943 1.098066 0.000000 16 H 2.160710 2.514943 3.059379 1.099775 1.762373 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.913782 -0.692949 0.277978 2 1 0 2.920717 -0.717399 1.366189 3 1 0 3.883186 -0.700466 -0.213246 4 6 0 1.774308 -0.661987 -0.413971 5 1 0 1.819088 -0.637153 -1.504687 6 6 0 -1.774308 0.661987 0.413971 7 1 0 -1.819088 0.637153 1.504687 8 6 0 -2.913782 0.692949 -0.277978 9 1 0 -2.920717 0.717399 -1.366189 10 1 0 -3.883186 0.700466 0.213246 11 6 0 0.394600 -0.640035 0.183800 12 1 0 0.461568 -0.730849 1.276054 13 1 0 -0.178279 -1.509772 -0.169572 14 6 0 -0.394600 0.640035 -0.183800 15 1 0 -0.461568 0.730849 -1.276054 16 1 0 0.178279 1.509772 0.169572 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2361475 1.3359786 1.3159002 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU 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 211.5197311341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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 integrals in memory in canonical form, NReq= 20575244. SCF Done: E(RB+HF-LYP) = -234.611705251 A.U. after 8 cycles Convg = 0.4558D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039399 -0.000052859 0.000066805 2 1 0.000030859 0.000013196 0.000007549 3 1 0.000047417 0.000005966 0.000007643 4 6 0.000237165 0.000000954 -0.000151876 5 1 -0.000081510 0.000027271 0.000017252 6 6 -0.000237165 -0.000000954 0.000151876 7 1 0.000081510 -0.000027271 -0.000017252 8 6 0.000039399 0.000052859 -0.000066805 9 1 -0.000030859 -0.000013196 -0.000007549 10 1 -0.000047417 -0.000005966 -0.000007643 11 6 -0.000266646 -0.000174056 0.000195890 12 1 0.000034243 0.000053703 -0.000052604 13 1 0.000049506 0.000044324 -0.000014746 14 6 0.000266646 0.000174056 -0.000195890 15 1 -0.000034243 -0.000053703 0.000052604 16 1 -0.000049506 -0.000044324 0.000014746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266646 RMS 0.000102176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205559 RMS 0.000049079 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.35D+00 RLast= 3.30D-02 DXMaxT set to 3.35D-01 Eigenvalues --- 0.00230 0.00237 0.00646 0.01702 0.01743 Eigenvalues --- 0.03135 0.03196 0.03196 0.03289 0.04026 Eigenvalues --- 0.04029 0.05347 0.05391 0.09191 0.09335 Eigenvalues --- 0.12842 0.12909 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16030 0.16215 0.21770 0.21942 Eigenvalues --- 0.22000 0.22063 0.27499 0.31443 0.32548 Eigenvalues --- 0.35113 0.35331 0.35423 0.35452 0.36367 Eigenvalues --- 0.36414 0.36647 0.36705 0.36808 0.37814 Eigenvalues --- 0.62871 0.685791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.81526199D-07. Quartic linear search produced a step of 0.54512. Iteration 1 RMS(Cart)= 0.00314374 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00001 -0.00002 0.00000 -0.00002 2.05696 R2 2.05373 0.00004 -0.00001 0.00010 0.00008 2.05381 R3 2.51990 0.00007 0.00005 -0.00002 0.00004 2.51993 R4 2.06342 -0.00002 -0.00002 -0.00005 -0.00007 2.06336 R5 2.84177 0.00021 0.00006 0.00057 0.00064 2.84240 R6 2.06342 -0.00002 -0.00002 -0.00005 -0.00007 2.06336 R7 2.51990 0.00007 0.00005 -0.00002 0.00004 2.51993 R8 2.84177 0.00021 0.00006 0.00057 0.00064 2.84240 R9 2.05698 0.00001 -0.00002 0.00000 -0.00002 2.05696 R10 2.05373 0.00004 -0.00001 0.00010 0.00008 2.05381 R11 2.07504 -0.00006 -0.00001 -0.00015 -0.00015 2.07489 R12 2.07827 -0.00006 0.00005 -0.00016 -0.00011 2.07816 R13 2.92544 0.00008 -0.00041 0.00041 0.00000 2.92544 R14 2.07504 -0.00006 -0.00001 -0.00015 -0.00015 2.07489 R15 2.07827 -0.00006 0.00005 -0.00016 -0.00011 2.07816 A1 2.03313 -0.00004 0.00000 -0.00020 -0.00020 2.03292 A2 2.12320 0.00003 0.00016 0.00004 0.00020 2.12339 A3 2.12685 0.00001 -0.00016 0.00017 0.00001 2.12686 A4 2.07581 0.00009 0.00006 0.00046 0.00052 2.07633 A5 2.18716 -0.00001 0.00006 -0.00007 -0.00001 2.18715 A6 2.02013 -0.00008 -0.00010 -0.00040 -0.00051 2.01962 A7 2.07581 0.00009 0.00006 0.00046 0.00052 2.07633 A8 2.02013 -0.00008 -0.00010 -0.00040 -0.00051 2.01962 A9 2.18716 -0.00001 0.00006 -0.00007 -0.00001 2.18715 A10 2.12320 0.00003 0.00016 0.00004 0.00020 2.12339 A11 2.12685 0.00001 -0.00016 0.00017 0.00001 2.12686 A12 2.03313 -0.00004 0.00000 -0.00020 -0.00020 2.03292 A13 1.91584 -0.00001 -0.00010 -0.00012 -0.00021 1.91563 A14 1.91628 -0.00001 -0.00026 -0.00014 -0.00040 1.91588 A15 1.96644 -0.00002 0.00013 -0.00020 -0.00008 1.96637 A16 1.86082 0.00003 -0.00011 0.00052 0.00041 1.86123 A17 1.91312 0.00001 0.00014 -0.00001 0.00013 1.91325 A18 1.88817 0.00001 0.00020 -0.00001 0.00019 1.88835 A19 1.96644 -0.00002 0.00013 -0.00020 -0.00008 1.96637 A20 1.91584 -0.00001 -0.00010 -0.00012 -0.00021 1.91563 A21 1.91628 -0.00001 -0.00026 -0.00014 -0.00040 1.91588 A22 1.91312 0.00001 0.00014 -0.00001 0.00013 1.91325 A23 1.88817 0.00001 0.00020 -0.00001 0.00019 1.88835 A24 1.86082 0.00003 -0.00011 0.00052 0.00041 1.86123 D1 3.14051 -0.00001 0.00002 -0.00073 -0.00071 3.13980 D2 0.01352 -0.00001 -0.00106 0.00015 -0.00091 0.01261 D3 -0.00687 0.00001 -0.00017 0.00022 0.00005 -0.00682 D4 -3.13386 0.00001 -0.00126 0.00111 -0.00015 -3.13401 D5 -0.07516 0.00002 0.00546 0.00051 0.00597 -0.06919 D6 -2.11534 0.00000 0.00580 0.00003 0.00583 -2.10951 D7 2.06214 0.00001 0.00565 0.00028 0.00592 2.06807 D8 3.08062 0.00003 0.00440 0.00136 0.00577 3.08638 D9 1.04044 0.00000 0.00475 0.00088 0.00563 1.04607 D10 -1.06527 0.00002 0.00459 0.00113 0.00572 -1.05955 D11 -3.14051 0.00001 -0.00002 0.00073 0.00071 -3.13980 D12 0.00687 -0.00001 0.00017 -0.00022 -0.00005 0.00682 D13 -0.01352 0.00001 0.00106 -0.00015 0.00091 -0.01261 D14 3.13386 -0.00001 0.00126 -0.00111 0.00015 3.13401 D15 1.06527 -0.00002 -0.00459 -0.00113 -0.00572 1.05955 D16 -3.08062 -0.00003 -0.00440 -0.00136 -0.00577 -3.08638 D17 -1.04044 0.00000 -0.00475 -0.00088 -0.00563 -1.04607 D18 -2.06214 -0.00001 -0.00565 -0.00028 -0.00592 -2.06807 D19 0.07516 -0.00002 -0.00546 -0.00051 -0.00597 0.06919 D20 2.11534 0.00000 -0.00580 -0.00003 -0.00583 2.10951 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.00276 0.00002 -0.00006 0.00029 0.00023 1.00300 D23 -1.01985 -0.00002 -0.00011 -0.00031 -0.00042 -1.02028 D24 -1.00276 -0.00002 0.00006 -0.00029 -0.00023 -1.00300 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.11898 -0.00004 -0.00005 -0.00061 -0.00066 1.11832 D27 1.01985 0.00002 0.00011 0.00031 0.00042 1.02028 D28 -1.11898 0.00004 0.00005 0.00061 0.00066 -1.11832 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008619 0.001800 NO RMS Displacement 0.003143 0.001200 NO Predicted change in Energy=-8.274231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036697 -0.022175 0.006858 2 1 0 0.044200 -0.049096 1.094995 3 1 0 1.005970 -0.029261 -0.484725 4 6 0 -1.102996 0.011975 -0.684616 5 1 0 -1.059130 0.039897 -1.775259 6 6 0 -4.653634 1.333003 0.141899 7 1 0 -4.697500 1.305081 1.232543 8 6 0 -5.793327 1.367153 -0.549574 9 1 0 -5.800830 1.394074 -1.637711 10 1 0 -6.762600 1.374239 -0.057991 11 6 0 -2.482784 0.033431 -0.086165 12 1 0 -2.414985 -0.054631 1.006182 13 1 0 -3.054251 -0.837988 -0.437494 14 6 0 -3.273846 1.311547 -0.456552 15 1 0 -3.341645 1.399609 -1.548898 16 1 0 -2.702379 2.182966 -0.105222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088495 0.000000 3 H 1.086828 1.849571 0.000000 4 C 1.333492 2.118207 2.118819 0.000000 5 H 2.092996 3.076298 2.436165 1.091882 0.000000 6 C 4.884050 4.988811 5.854873 3.877534 4.274117 7 H 5.067201 4.933197 6.104019 4.274117 4.887258 8 C 6.019055 6.227928 6.941514 4.884050 5.067201 9 H 6.227928 6.611716 7.048956 4.988811 4.933197 10 H 6.941514 7.048956 7.905858 5.854873 6.104019 11 C 2.521810 2.790626 3.512006 1.504134 2.209043 12 H 2.647724 2.460794 3.731807 2.141156 3.095753 13 H 3.227531 3.545598 4.140249 2.142639 2.557499 14 C 3.599063 3.907438 4.485018 2.540372 2.874204 15 H 3.981839 4.533526 4.698499 2.772014 2.666445 16 H 3.518202 3.737154 4.334724 2.758066 3.175222 6 7 8 9 10 6 C 0.000000 7 H 1.091882 0.000000 8 C 1.333492 2.092996 0.000000 9 H 2.118207 3.076298 1.088495 0.000000 10 H 2.118819 2.436165 1.086828 1.849571 0.000000 11 C 2.540372 2.874204 3.599063 3.907438 4.485018 12 H 2.772014 2.666445 3.981839 4.533526 4.698499 13 H 2.758066 3.175222 3.518202 3.737154 4.334724 14 C 1.504134 2.209043 2.521810 2.790626 3.512006 15 H 2.141156 3.095753 2.647724 2.460794 3.731807 16 H 2.142639 2.557499 3.227531 3.545598 4.140249 11 12 13 14 15 11 C 0.000000 12 H 1.097985 0.000000 13 H 1.099717 1.762529 0.000000 14 C 1.548079 2.177998 2.160807 0.000000 15 H 2.177998 3.082522 2.514887 1.097985 0.000000 16 H 2.160807 2.514887 3.059475 1.099717 1.762529 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915012 -0.694664 0.278216 2 1 0 2.922515 -0.721585 1.366353 3 1 0 3.884285 -0.701750 -0.213367 4 6 0 1.775319 -0.660514 -0.413257 5 1 0 1.819185 -0.632592 -1.503901 6 6 0 -1.775319 0.660514 0.413257 7 1 0 -1.819185 0.632592 1.503901 8 6 0 -2.915012 0.694664 -0.278216 9 1 0 -2.922515 0.721585 -1.366353 10 1 0 -3.884285 0.701750 0.213367 11 6 0 0.395531 -0.639058 0.185194 12 1 0 0.463330 -0.727120 1.277540 13 1 0 -0.175936 -1.510477 -0.166136 14 6 0 -0.395531 0.639058 -0.185194 15 1 0 -0.463330 0.727120 -1.277540 16 1 0 0.175936 1.510477 0.166136 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2697067 1.3349540 1.3146393 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU 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 211.4913554178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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 integrals in memory in canonical form, NReq= 20575244. SCF Done: E(RB+HF-LYP) = -234.611706157 A.U. after 7 cycles Convg = 0.7272D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019811 0.000005450 0.000003895 2 1 0.000006185 -0.000004830 0.000012009 3 1 0.000019438 -0.000006958 0.000007498 4 6 0.000067540 0.000021398 -0.000028390 5 1 -0.000026123 -0.000008775 -0.000001901 6 6 -0.000067540 -0.000021398 0.000028390 7 1 0.000026123 0.000008775 0.000001901 8 6 0.000019811 -0.000005450 -0.000003895 9 1 -0.000006185 0.000004830 -0.000012009 10 1 -0.000019438 0.000006958 -0.000007498 11 6 -0.000073412 -0.000073671 0.000058137 12 1 0.000009336 0.000016316 -0.000011380 13 1 0.000002508 0.000015642 -0.000005633 14 6 0.000073412 0.000073671 -0.000058137 15 1 -0.000009336 -0.000016316 0.000011380 16 1 -0.000002508 -0.000015642 0.000005633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073671 RMS 0.000030738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052168 RMS 0.000014411 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.09D+00 RLast= 2.03D-02 DXMaxT set to 3.35D-01 Eigenvalues --- 0.00230 0.00242 0.00646 0.01702 0.01746 Eigenvalues --- 0.03137 0.03196 0.03196 0.03306 0.04028 Eigenvalues --- 0.04030 0.04888 0.05391 0.09216 0.09335 Eigenvalues --- 0.12841 0.12929 0.14743 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16099 0.21612 0.21943 Eigenvalues --- 0.22000 0.22037 0.27222 0.30041 0.31443 Eigenvalues --- 0.35054 0.35331 0.35416 0.35423 0.36367 Eigenvalues --- 0.36418 0.36647 0.36705 0.36808 0.37902 Eigenvalues --- 0.62871 0.680421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.48846556D-08. Quartic linear search produced a step of 0.10569. Iteration 1 RMS(Cart)= 0.00010764 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05696 0.00001 0.00000 0.00002 0.00002 2.05698 R2 2.05381 0.00002 0.00001 0.00003 0.00004 2.05385 R3 2.51993 0.00002 0.00000 0.00001 0.00001 2.51995 R4 2.06336 0.00000 -0.00001 0.00000 -0.00001 2.06335 R5 2.84240 0.00005 0.00007 0.00016 0.00022 2.84262 R6 2.06336 0.00000 -0.00001 0.00000 -0.00001 2.06335 R7 2.51993 0.00002 0.00000 0.00001 0.00001 2.51995 R8 2.84240 0.00005 0.00007 0.00016 0.00022 2.84262 R9 2.05696 0.00001 0.00000 0.00002 0.00002 2.05698 R10 2.05381 0.00002 0.00001 0.00003 0.00004 2.05385 R11 2.07489 -0.00001 -0.00002 -0.00004 -0.00006 2.07483 R12 2.07816 -0.00001 -0.00001 -0.00005 -0.00006 2.07810 R13 2.92544 0.00002 0.00000 0.00012 0.00012 2.92556 R14 2.07489 -0.00001 -0.00002 -0.00004 -0.00006 2.07483 R15 2.07816 -0.00001 -0.00001 -0.00005 -0.00006 2.07810 A1 2.03292 -0.00001 -0.00002 -0.00009 -0.00011 2.03281 A2 2.12339 0.00000 0.00002 -0.00001 0.00001 2.12340 A3 2.12686 0.00001 0.00000 0.00010 0.00010 2.12696 A4 2.07633 0.00003 0.00005 0.00019 0.00025 2.07658 A5 2.18715 -0.00001 0.00000 -0.00005 -0.00005 2.18710 A6 2.01962 -0.00002 -0.00005 -0.00014 -0.00019 2.01943 A7 2.07633 0.00003 0.00005 0.00019 0.00025 2.07658 A8 2.01962 -0.00002 -0.00005 -0.00014 -0.00019 2.01943 A9 2.18715 -0.00001 0.00000 -0.00005 -0.00005 2.18710 A10 2.12339 0.00000 0.00002 -0.00001 0.00001 2.12340 A11 2.12686 0.00001 0.00000 0.00010 0.00010 2.12696 A12 2.03292 -0.00001 -0.00002 -0.00009 -0.00011 2.03281 A13 1.91563 0.00000 -0.00002 -0.00003 -0.00005 1.91558 A14 1.91588 0.00001 -0.00004 0.00009 0.00005 1.91593 A15 1.96637 -0.00002 -0.00001 -0.00020 -0.00021 1.96616 A16 1.86123 0.00001 0.00004 0.00021 0.00025 1.86148 A17 1.91325 0.00001 0.00001 -0.00002 -0.00001 1.91324 A18 1.88835 0.00000 0.00002 -0.00003 -0.00001 1.88835 A19 1.96637 -0.00002 -0.00001 -0.00020 -0.00021 1.96616 A20 1.91563 0.00000 -0.00002 -0.00003 -0.00005 1.91558 A21 1.91588 0.00001 -0.00004 0.00009 0.00005 1.91593 A22 1.91325 0.00001 0.00001 -0.00002 -0.00001 1.91324 A23 1.88835 0.00000 0.00002 -0.00003 -0.00001 1.88835 A24 1.86123 0.00001 0.00004 0.00021 0.00025 1.86148 D1 3.13980 0.00001 -0.00008 0.00030 0.00023 3.14003 D2 0.01261 0.00000 -0.00010 0.00014 0.00004 0.01265 D3 -0.00682 0.00000 0.00001 0.00003 0.00003 -0.00678 D4 -3.13401 0.00000 -0.00002 -0.00014 -0.00015 -3.13417 D5 -0.06919 0.00001 0.00063 -0.00039 0.00024 -0.06895 D6 -2.10951 -0.00001 0.00062 -0.00068 -0.00007 -2.10957 D7 2.06807 0.00000 0.00063 -0.00058 0.00004 2.06811 D8 3.08638 0.00001 0.00061 -0.00055 0.00005 3.08644 D9 1.04607 -0.00001 0.00060 -0.00085 -0.00025 1.04581 D10 -1.05955 0.00000 0.00060 -0.00075 -0.00014 -1.05969 D11 -3.13980 -0.00001 0.00008 -0.00030 -0.00023 -3.14003 D12 0.00682 0.00000 -0.00001 -0.00003 -0.00003 0.00678 D13 -0.01261 0.00000 0.00010 -0.00014 -0.00004 -0.01265 D14 3.13401 0.00000 0.00002 0.00014 0.00015 3.13417 D15 1.05955 0.00000 -0.00060 0.00075 0.00014 1.05969 D16 -3.08638 -0.00001 -0.00061 0.00055 -0.00005 -3.08644 D17 -1.04607 0.00001 -0.00060 0.00085 0.00025 -1.04581 D18 -2.06807 0.00000 -0.00063 0.00058 -0.00004 -2.06811 D19 0.06919 -0.00001 -0.00063 0.00039 -0.00024 0.06895 D20 2.10951 0.00001 -0.00062 0.00068 0.00007 2.10957 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.00300 0.00001 0.00002 0.00019 0.00022 1.00321 D23 -1.02028 0.00000 -0.00004 -0.00003 -0.00007 -1.02035 D24 -1.00300 -0.00001 -0.00002 -0.00019 -0.00022 -1.00321 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.11832 -0.00001 -0.00007 -0.00022 -0.00029 1.11803 D27 1.02028 0.00000 0.00004 0.00003 0.00007 1.02035 D28 -1.11832 0.00001 0.00007 0.00022 0.00029 -1.11803 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-5.079679D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,11) 1.5041 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5041 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.0885 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(11,12) 1.098 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5481 -DE/DX = 0.0 ! ! R14 R(14,15) 1.098 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4779 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6613 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8602 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.965 -DE/DX = 0.0 ! ! A5 A(1,4,11) 125.3145 -DE/DX = 0.0 ! ! A6 A(5,4,11) 115.7158 -DE/DX = 0.0 ! ! A7 A(7,6,8) 118.965 -DE/DX = 0.0 ! ! A8 A(7,6,14) 115.7158 -DE/DX = 0.0 ! ! A9 A(8,6,14) 125.3145 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.6613 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.8602 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.4779 -DE/DX = 0.0 ! ! A13 A(4,11,12) 109.7575 -DE/DX = 0.0 ! ! A14 A(4,11,13) 109.772 -DE/DX = 0.0 ! ! A15 A(4,11,14) 112.6646 -DE/DX = 0.0 ! ! A16 A(12,11,13) 106.6405 -DE/DX = 0.0 ! ! A17 A(12,11,14) 109.621 -DE/DX = 0.0 ! ! A18 A(13,11,14) 108.1946 -DE/DX = 0.0 ! ! A19 A(6,14,11) 112.6646 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.7575 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.772 -DE/DX = 0.0 ! ! A22 A(11,14,15) 109.621 -DE/DX = 0.0 ! ! A23 A(11,14,16) 108.1946 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.6405 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8975 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) 0.7224 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3906 -DE/DX = 0.0 ! ! D4 D(3,1,4,11) -179.5657 -DE/DX = 0.0 ! ! D5 D(1,4,11,12) -3.9644 -DE/DX = 0.0 ! ! D6 D(1,4,11,13) -120.8659 -DE/DX = 0.0 ! ! D7 D(1,4,11,14) 118.4914 -DE/DX = 0.0 ! ! D8 D(5,4,11,12) 176.8366 -DE/DX = 0.0 ! ! D9 D(5,4,11,13) 59.9352 -DE/DX = 0.0 ! ! D10 D(5,4,11,14) -60.7075 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.8975 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.3906 -DE/DX = 0.0 ! ! D13 D(14,6,8,9) -0.7224 -DE/DX = 0.0 ! ! D14 D(14,6,8,10) 179.5657 -DE/DX = 0.0 ! ! D15 D(7,6,14,11) 60.7075 -DE/DX = 0.0 ! ! D16 D(7,6,14,15) -176.8366 -DE/DX = 0.0 ! ! D17 D(7,6,14,16) -59.9352 -DE/DX = 0.0 ! ! D18 D(8,6,14,11) -118.4914 -DE/DX = 0.0 ! ! D19 D(8,6,14,15) 3.9644 -DE/DX = 0.0 ! ! D20 D(8,6,14,16) 120.8659 -DE/DX = 0.0 ! ! D21 D(4,11,14,6) 180.0 -DE/DX = 0.0 ! ! D22 D(4,11,14,15) 57.4675 -DE/DX = 0.0 ! ! D23 D(4,11,14,16) -58.4575 -DE/DX = 0.0 ! ! D24 D(12,11,14,6) -57.4675 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) 180.0 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) 64.0751 -DE/DX = 0.0 ! ! D27 D(13,11,14,6) 58.4575 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -64.0751 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036697 -0.022175 0.006858 2 1 0 0.044200 -0.049096 1.094995 3 1 0 1.005970 -0.029261 -0.484725 4 6 0 -1.102996 0.011975 -0.684616 5 1 0 -1.059130 0.039897 -1.775259 6 6 0 -4.653634 1.333003 0.141899 7 1 0 -4.697500 1.305081 1.232543 8 6 0 -5.793327 1.367153 -0.549574 9 1 0 -5.800830 1.394074 -1.637711 10 1 0 -6.762600 1.374239 -0.057991 11 6 0 -2.482784 0.033431 -0.086165 12 1 0 -2.414985 -0.054631 1.006182 13 1 0 -3.054251 -0.837988 -0.437494 14 6 0 -3.273846 1.311547 -0.456552 15 1 0 -3.341645 1.399609 -1.548898 16 1 0 -2.702379 2.182966 -0.105222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088495 0.000000 3 H 1.086828 1.849571 0.000000 4 C 1.333492 2.118207 2.118819 0.000000 5 H 2.092996 3.076298 2.436165 1.091882 0.000000 6 C 4.884050 4.988811 5.854873 3.877534 4.274117 7 H 5.067201 4.933197 6.104019 4.274117 4.887258 8 C 6.019055 6.227928 6.941514 4.884050 5.067201 9 H 6.227928 6.611716 7.048956 4.988811 4.933197 10 H 6.941514 7.048956 7.905858 5.854873 6.104019 11 C 2.521810 2.790626 3.512006 1.504134 2.209043 12 H 2.647724 2.460794 3.731807 2.141156 3.095753 13 H 3.227531 3.545598 4.140249 2.142639 2.557499 14 C 3.599063 3.907438 4.485018 2.540372 2.874204 15 H 3.981839 4.533526 4.698499 2.772014 2.666445 16 H 3.518202 3.737154 4.334724 2.758066 3.175222 6 7 8 9 10 6 C 0.000000 7 H 1.091882 0.000000 8 C 1.333492 2.092996 0.000000 9 H 2.118207 3.076298 1.088495 0.000000 10 H 2.118819 2.436165 1.086828 1.849571 0.000000 11 C 2.540372 2.874204 3.599063 3.907438 4.485018 12 H 2.772014 2.666445 3.981839 4.533526 4.698499 13 H 2.758066 3.175222 3.518202 3.737154 4.334724 14 C 1.504134 2.209043 2.521810 2.790626 3.512006 15 H 2.141156 3.095753 2.647724 2.460794 3.731807 16 H 2.142639 2.557499 3.227531 3.545598 4.140249 11 12 13 14 15 11 C 0.000000 12 H 1.097985 0.000000 13 H 1.099717 1.762529 0.000000 14 C 1.548079 2.177998 2.160807 0.000000 15 H 2.177998 3.082522 2.514887 1.097985 0.000000 16 H 2.160807 2.514887 3.059475 1.099717 1.762529 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915012 -0.694664 0.278216 2 1 0 2.922515 -0.721585 1.366353 3 1 0 3.884285 -0.701750 -0.213367 4 6 0 1.775319 -0.660514 -0.413257 5 1 0 1.819185 -0.632592 -1.503901 6 6 0 -1.775319 0.660514 0.413257 7 1 0 -1.819185 0.632592 1.503901 8 6 0 -2.915012 0.694664 -0.278216 9 1 0 -2.922515 0.721585 -1.366353 10 1 0 -3.884285 0.701750 0.213367 11 6 0 0.395531 -0.639058 0.185194 12 1 0 0.463330 -0.727120 1.277540 13 1 0 -0.175936 -1.510477 -0.166136 14 6 0 -0.395531 0.639058 -0.185194 15 1 0 -0.463330 0.727120 -1.277540 16 1 0 0.175936 1.510477 0.166136 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2697067 1.3349540 1.3146393 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18721 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80864 -0.76793 -0.70915 -0.63055 Alpha occ. eigenvalues -- -0.55580 -0.54727 -0.47486 -0.45809 -0.43918 Alpha occ. eigenvalues -- -0.40097 -0.39955 -0.38025 -0.35060 -0.33826 Alpha occ. eigenvalues -- -0.32901 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02744 0.10993 0.11371 0.12811 Alpha virt. eigenvalues -- 0.14705 0.15084 0.15795 0.18784 0.18833 Alpha virt. eigenvalues -- 0.19128 0.20590 0.24365 0.29686 0.31246 Alpha virt. eigenvalues -- 0.37522 0.37744 0.48797 0.51640 0.53031 Alpha virt. eigenvalues -- 0.53177 0.54845 0.58043 0.60572 0.60751 Alpha virt. eigenvalues -- 0.65080 0.66977 0.67847 0.68784 0.70385 Alpha virt. eigenvalues -- 0.74654 0.76296 0.79369 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90039 0.90130 0.93152 Alpha virt. eigenvalues -- 0.93343 0.95919 0.96566 0.99384 1.10451 Alpha virt. eigenvalues -- 1.17517 1.18906 1.30477 1.30985 1.33705 Alpha virt. eigenvalues -- 1.37828 1.47362 1.48767 1.60899 1.62156 Alpha virt. eigenvalues -- 1.67726 1.71134 1.75443 1.85535 1.90205 Alpha virt. eigenvalues -- 1.91177 1.94103 1.98936 1.99926 2.01696 Alpha virt. eigenvalues -- 2.08908 2.13627 2.20162 2.23364 2.25374 Alpha virt. eigenvalues -- 2.34905 2.35723 2.41824 2.46381 2.51907 Alpha virt. eigenvalues -- 2.59881 2.61746 2.78444 2.78814 2.85151 Alpha virt. eigenvalues -- 2.93640 4.10566 4.12838 4.18608 4.32177 Alpha virt. eigenvalues -- 4.39393 4.51481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007008 0.368727 0.365377 0.685009 -0.047499 -0.000045 2 H 0.368727 0.574894 -0.043778 -0.035280 0.006122 -0.000008 3 H 0.365377 -0.043778 0.568448 -0.024687 -0.008212 0.000002 4 C 0.685009 -0.035280 -0.024687 4.770411 0.367101 0.003966 5 H -0.047499 0.006122 -0.008212 0.367101 0.610194 0.000030 6 C -0.000045 -0.000008 0.000002 0.003966 0.000030 4.770411 7 H 0.000000 0.000000 0.000000 0.000030 0.000006 0.367101 8 C -0.000001 0.000000 0.000000 -0.000045 0.000000 0.685009 9 H 0.000000 0.000000 0.000000 -0.000008 0.000000 -0.035280 10 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.024687 11 C -0.032364 -0.012393 0.004904 0.388334 -0.056898 -0.041064 12 H -0.006768 0.007078 0.000054 -0.037919 0.005400 -0.002061 13 H 0.000832 0.000153 -0.000207 -0.032386 -0.001969 0.000498 14 C -0.001604 0.000191 -0.000102 -0.041064 -0.002103 0.388334 15 H 0.000082 0.000020 0.000005 -0.002061 0.004040 -0.037919 16 H 0.001657 0.000066 -0.000051 0.000498 -0.000168 -0.032386 7 8 9 10 11 12 1 C 0.000000 -0.000001 0.000000 0.000000 -0.032364 -0.006768 2 H 0.000000 0.000000 0.000000 0.000000 -0.012393 0.007078 3 H 0.000000 0.000000 0.000000 0.000000 0.004904 0.000054 4 C 0.000030 -0.000045 -0.000008 0.000002 0.388334 -0.037919 5 H 0.000006 0.000000 0.000000 0.000000 -0.056898 0.005400 6 C 0.367101 0.685009 -0.035280 -0.024687 -0.041064 -0.002061 7 H 0.610194 -0.047499 0.006122 -0.008212 -0.002103 0.004040 8 C -0.047499 5.007008 0.368727 0.365377 -0.001604 0.000082 9 H 0.006122 0.368727 0.574894 -0.043778 0.000191 0.000020 10 H -0.008212 0.365377 -0.043778 0.568448 -0.000102 0.000005 11 C -0.002103 -0.001604 0.000191 -0.000102 5.054511 0.367797 12 H 0.004040 0.000082 0.000020 0.000005 0.367797 0.597683 13 H -0.000168 0.001657 0.000066 -0.000051 0.363111 -0.035521 14 C -0.056898 -0.032364 -0.012393 0.004904 0.351960 -0.038427 15 H 0.005400 -0.006768 0.007078 0.000054 -0.038427 0.005349 16 H -0.001969 0.000832 0.000153 -0.000207 -0.043987 -0.004591 13 14 15 16 1 C 0.000832 -0.001604 0.000082 0.001657 2 H 0.000153 0.000191 0.000020 0.000066 3 H -0.000207 -0.000102 0.000005 -0.000051 4 C -0.032386 -0.041064 -0.002061 0.000498 5 H -0.001969 -0.002103 0.004040 -0.000168 6 C 0.000498 0.388334 -0.037919 -0.032386 7 H -0.000168 -0.056898 0.005400 -0.001969 8 C 0.001657 -0.032364 -0.006768 0.000832 9 H 0.000066 -0.012393 0.007078 0.000153 10 H -0.000051 0.004904 0.000054 -0.000207 11 C 0.363111 0.351960 -0.038427 -0.043987 12 H -0.035521 -0.038427 0.005349 -0.004591 13 H 0.596283 -0.043987 -0.004591 0.006299 14 C -0.043987 5.054511 0.367797 0.363111 15 H -0.004591 0.367797 0.597683 -0.035521 16 H 0.006299 0.363111 -0.035521 0.596283 Mulliken atomic charges: 1 1 C -0.340410 2 H 0.134208 3 H 0.138249 4 C -0.041900 5 H 0.123957 6 C -0.041900 7 H 0.123957 8 C -0.340410 9 H 0.134208 10 H 0.138249 11 C -0.301866 12 H 0.137779 13 H 0.149982 14 C -0.301866 15 H 0.137779 16 H 0.149982 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067953 2 H 0.000000 3 H 0.000000 4 C 0.082058 5 H 0.000000 6 C 0.082058 7 H 0.000000 8 C -0.067953 9 H 0.000000 10 H 0.000000 11 C -0.014105 12 H 0.000000 13 H 0.000000 14 C -0.014105 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.1508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9362 YY= -41.0152 ZZ= -35.7664 XY= 0.3958 XZ= -0.0939 YZ= 0.1256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3031 YY= -2.7759 ZZ= 2.4729 XY= 0.3958 XZ= -0.0939 YZ= 0.1256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.9055 YYYY= -170.4418 ZZZZ= -100.4495 XXXY= 124.7277 XXXZ= -16.4434 YYYX= 150.9090 YYYZ= 5.0262 ZZZX= -7.9741 ZZZY= 3.2833 XXYY= -216.3170 XXZZ= -175.7341 YYZZ= -45.2084 XXYZ= 1.2638 YYXZ= -2.9810 ZZXY= 40.9753 N-N= 2.114913554178D+02 E-N=-9.649495739898D+02 KE= 2.322234609719D+02 Symmetry AG KE= 1.176807800317D+02 Symmetry AU KE= 1.145426809402D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 C,6,B7,4,A6,1,D5,0 H,8,B8,6,A7,4,D6,0 H,8,B9,6,A8,4,D7,0 C,4,B10,1,A9,6,D8,0 H,11,B11,4,A10,1,D9,0 H,11,B12,4,A11,1,D10,0 C,6,B13,4,A12,1,D11,0 H,14,B14,6,A13,4,D12,0 H,14,B15,6,A14,4,D13,0 Variables: B1=1.08849525 B2=1.08682822 B3=1.33349217 B4=1.09188207 B5=3.8775344 B6=1.09188207 B7=1.33349217 B8=1.08849525 B9=1.08682822 B10=1.50413399 B11=1.09798549 B12=1.09971709 B13=1.50413399 B14=1.09798549 B15=1.09971709 A1=116.47789817 A2=121.86018996 A3=118.96495165 A4=132.90693146 A5=103.94487154 A6=132.90693146 A7=121.66132695 A8=121.86018996 A9=125.31453378 A10=109.75748177 A11=109.77198709 A12=21.61771746 A13=109.75748177 A14=109.77198709 D1=-179.72606223 D2=-0.3905834 D3=-153.33016596 D4=-24.2118842 D5=180. D6=-26.95791377 D7=153.33016596 D8=-26.23552855 D9=-3.96443523 D10=-120.86585302 D11=101.7296836 D12=122.45587218 D13=-120.64271003 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|14-Mar-2010|0||# opt b3 lyp/6-31g(d) geom=connectivity||1,5-hexadiene anti 2 optimisation 2||0 ,1|C,0.0366966456,-0.0221746257,0.0068582453|H,0.0441996358,-0.0490961 7,1.0949946572|H,1.0059700091,-0.0292612031,-0.4847254213|C,-1.1029958 985,0.0119753603,-0.6846155746|H,-1.0591303588,0.0398970827,-1.7752588 01|C,-4.6536341751,1.3330029142,0.1418994228|H,-4.6974997147,1.3050811 919,1.2325426491|C,-5.7933267191,1.3671529002,-0.5495743971|H,-5.80082 97093,1.3940744446,-1.637710809|H,-6.7626000826,1.3742394776,-0.057990 7305|C,-2.4827839567,0.0334308261,-0.0861645444|H,-2.4149850304,-0.054 63061,1.0061818365|H,-3.0542506791,-0.8379881957,-0.4374939525|C,-3.27 38461169,1.3115474485,-0.4565516074|H,-3.3416450431,1.3996088846,-1.54 88979883|H,-2.7023793944,2.1829664702,-0.1052221993||Version=IA32W-G03 RevE.01|State=1-AG|HF=-234.6117062|RMSD=7.272e-009|RMSF=3.074e-005|The rmal=0.|Dipole=0.,0.,0.|PG=CI [X(C6H10)]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 6 minutes 18.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 14 15:34:39 2010.