Entering Link 1 = C:\G03W\l1.exe PID= 1672. 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 10-Dec-2010 ****************************************** %chk=react_gauche.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ------------ react_gauche ------------ 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 H 4 B5 1 A4 3 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 9 B10 4 A9 1 D8 0 H 11 B11 9 A10 4 D9 0 H 11 B12 9 A11 4 D10 0 C 7 B13 1 A12 4 D11 0 H 14 B14 7 A13 1 D12 0 H 14 B15 7 A14 1 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 1.07 B8 1.54 B9 1.07 B10 1.3552 B11 1.07 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 109.47122 A2 109.47123 A3 109.4712 A4 109.47123 A5 109.4712 A6 119.88653 A7 109.4712 A8 119.88653 A9 120.22695 A10 120.22695 A11 119.88653 A12 120.22695 A13 120.22695 A14 119.88653 D1 -119.99998 D2 -60.00013 D3 59.99986 D4 180. D5 0. D6 -60.00016 D7 23.22571 D8 -156.77429 D9 0. D10 -180. D11 180. D12 0. D13 -180. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4711 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4714 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4711 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.8865 estimate D2E/DX2 ! ! A16 A(4,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0001 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 59.9997 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0001 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 59.9999 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 179.9997 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -60.0002 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -119.9999 estimate D2E/DX2 ! ! D11 D(2,1,7,14) 60.0001 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 120.0001 estimate D2E/DX2 ! ! D13 D(3,1,7,14) -59.9999 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 0.0 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 180.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 23.2257 estimate D2E/DX2 ! ! D17 D(1,4,9,11) -156.7743 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -96.7744 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 83.2256 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 143.2256 estimate D2E/DX2 ! ! D21 D(6,4,9,11) -36.7744 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -180.0 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.725963 -1.257405 -0.513333 5 1 0 -0.725965 -1.257404 -1.583333 6 1 0 -0.221558 -2.131056 -0.156668 7 6 0 -0.725965 1.257405 -0.513331 8 1 0 -1.595772 1.157120 -1.128375 9 6 0 -2.177887 -1.257409 0.000007 10 1 0 -2.644082 -0.336182 0.280904 11 6 0 -2.867150 -2.420180 0.097198 12 1 0 -2.406284 -3.344536 -0.182209 13 1 0 -3.875687 -2.413869 0.454570 14 6 0 -0.266949 2.490499 -0.188757 15 1 0 0.602356 2.597111 0.425932 16 1 0 -0.775582 3.360465 -0.548412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468847 1.070000 0.000000 6 H 2.148263 2.468847 2.468845 1.070000 1.747303 7 C 1.540000 2.148262 2.148264 2.514809 2.732978 8 H 2.271265 2.952671 2.952674 2.639086 2.606430 9 C 2.514809 2.732975 3.444314 1.540000 2.148265 10 H 2.680129 2.779723 3.723319 2.271265 2.828993 11 C 3.753301 3.876102 4.591982 2.511867 2.959883 12 H 4.124236 4.306292 4.783220 2.699859 3.023696 13 H 4.588502 4.607219 5.508460 3.492135 3.925711 14 C 2.511867 2.803269 2.803271 3.789832 4.025210 15 H 2.699859 2.742744 2.742745 4.183772 4.545203 16 H 3.492135 3.809660 3.809663 4.618269 4.732677 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 H 3.693884 1.070000 0.000000 9 C 2.148261 2.948877 2.728012 0.000000 10 H 3.046582 2.617155 2.305422 1.070000 0.000000 11 C 2.673424 4.299075 3.989424 1.355200 2.103938 12 H 2.499242 4.910292 4.670874 2.107479 3.053066 13 H 3.715676 4.933136 4.522797 2.103938 2.421527 14 C 4.621890 1.355200 2.103938 4.211191 3.723099 15 H 4.834649 2.107479 3.053066 4.771634 4.377740 16 H 5.533282 2.103938 2.421527 4.857157 4.224246 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 5.563954 6.214856 6.122883 0.000000 15 H 6.108908 6.687670 6.720388 1.070000 0.000000 16 H 6.181207 6.910161 6.630200 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696503 0.867611 -0.279318 2 1 0 0.645646 0.791335 -1.345383 3 1 0 1.187654 1.779277 -0.009993 4 6 0 -0.728563 0.860420 0.304408 5 1 0 -0.677706 0.936693 1.370473 6 1 0 -1.278411 1.690816 -0.086756 7 6 0 1.487873 -0.327539 0.283666 8 1 0 1.019859 -1.000453 0.971452 9 6 0 -1.435456 -0.451694 -0.083224 10 1 0 -0.856019 -1.316446 -0.330929 11 6 0 -2.788883 -0.514869 -0.111689 12 1 0 -3.373654 0.346573 0.135012 13 1 0 -3.274380 -1.429330 -0.381790 14 6 0 2.775005 -0.529923 -0.089029 15 1 0 3.248376 0.139586 -0.776471 16 1 0 3.319758 -1.362080 0.305506 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7941214 1.6409895 1.4794392 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0744178845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677941691 A.U. after 12 cycles Convg = 0.2961D-08 -V/T = 2.0023 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17751 -11.17640 -11.16569 -11.16534 -11.16006 Alpha occ. eigenvalues -- -11.15925 -1.09590 -1.03845 -0.97296 -0.85511 Alpha occ. eigenvalues -- -0.77887 -0.74806 -0.64313 -0.62893 -0.61241 Alpha occ. eigenvalues -- -0.59687 -0.54724 -0.53586 -0.50330 -0.47087 Alpha occ. eigenvalues -- -0.46863 -0.35365 -0.35102 Alpha virt. eigenvalues -- 0.17159 0.17818 0.29124 0.29685 0.30717 Alpha virt. eigenvalues -- 0.31538 0.32204 0.35669 0.36983 0.37419 Alpha virt. eigenvalues -- 0.39290 0.40073 0.45796 0.48412 0.52089 Alpha virt. eigenvalues -- 0.54912 0.56987 0.85389 0.92442 0.93314 Alpha virt. eigenvalues -- 0.98080 0.99874 1.01364 1.02400 1.03609 Alpha virt. eigenvalues -- 1.06532 1.09759 1.10102 1.10720 1.14784 Alpha virt. eigenvalues -- 1.18520 1.19650 1.31608 1.32882 1.36075 Alpha virt. eigenvalues -- 1.36764 1.37467 1.40827 1.43002 1.44109 Alpha virt. eigenvalues -- 1.44574 1.52742 1.54589 1.64976 1.65276 Alpha virt. eigenvalues -- 1.74409 1.76291 2.00737 2.04752 2.22456 Alpha virt. eigenvalues -- 2.58377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448606 0.385825 0.390704 0.252825 -0.045890 -0.039165 2 H 0.385825 0.487097 -0.021835 -0.042703 0.003305 -0.001352 3 H 0.390704 -0.021835 0.481926 -0.039498 -0.001489 -0.001542 4 C 0.252825 -0.042703 -0.039498 5.439932 0.384669 0.395117 5 H -0.045890 0.003305 -0.001489 0.384669 0.497208 -0.021670 6 H -0.039165 -0.001352 -0.001542 0.395117 -0.021670 0.479586 7 C 0.264814 -0.046819 -0.044837 -0.084458 -0.001455 0.003821 8 H -0.032582 0.001639 0.001415 -0.004344 0.001173 0.000074 9 C -0.088023 -0.000719 0.003928 0.268236 -0.048380 -0.044853 10 H -0.004487 0.000576 0.000070 -0.031490 0.001270 0.001496 11 C 0.002838 0.000130 -0.000051 -0.083028 -0.001532 -0.000787 12 H 0.000009 0.000006 0.000000 -0.001218 0.000349 0.001324 13 H -0.000074 -0.000003 0.000000 0.002575 -0.000057 0.000048 14 C -0.084702 -0.001689 -0.001881 0.003101 0.000035 -0.000056 15 H -0.000999 0.000766 0.000710 0.000009 0.000003 0.000000 16 H 0.002494 -0.000019 -0.000013 -0.000072 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.264814 -0.032582 -0.088023 -0.004487 0.002838 0.000009 2 H -0.046819 0.001639 -0.000719 0.000576 0.000130 0.000006 3 H -0.044837 0.001415 0.003928 0.000070 -0.000051 0.000000 4 C -0.084458 -0.004344 0.268236 -0.031490 -0.083028 -0.001218 5 H -0.001455 0.001173 -0.048380 0.001270 -0.001532 0.000349 6 H 0.003821 0.000074 -0.044853 0.001496 -0.000787 0.001324 7 C 5.309042 0.400110 -0.005560 0.001736 0.000084 -0.000003 8 H 0.400110 0.442192 0.000185 0.000170 0.000028 -0.000001 9 C -0.005560 0.000185 5.309690 0.397805 0.542469 -0.054233 10 H 0.001736 0.000170 0.397805 0.435719 -0.037853 0.001912 11 C 0.000084 0.000028 0.542469 -0.037853 5.208452 0.400287 12 H -0.000003 -0.000001 -0.054233 0.001912 0.400287 0.463763 13 H 0.000001 0.000002 -0.051467 -0.001232 0.394578 -0.019062 14 C 0.542520 -0.038675 -0.000002 0.000183 0.000001 0.000000 15 H -0.054303 0.001946 -0.000004 -0.000001 0.000000 0.000000 16 H -0.050885 -0.001344 0.000001 0.000006 0.000000 0.000000 13 14 15 16 1 C -0.000074 -0.084702 -0.000999 0.002494 2 H -0.000003 -0.001689 0.000766 -0.000019 3 H 0.000000 -0.001881 0.000710 -0.000013 4 C 0.002575 0.003101 0.000009 -0.000072 5 H -0.000057 0.000035 0.000003 -0.000001 6 H 0.000048 -0.000056 0.000000 0.000000 7 C 0.000001 0.542520 -0.054303 -0.050885 8 H 0.000002 -0.038675 0.001946 -0.001344 9 C -0.051467 -0.000002 -0.000004 0.000001 10 H -0.001232 0.000183 -0.000001 0.000006 11 C 0.394578 0.000001 0.000000 0.000000 12 H -0.019062 0.000000 0.000000 0.000000 13 H 0.464689 0.000000 0.000000 0.000000 14 C 0.000000 5.212029 0.400321 0.394579 15 H 0.000000 0.400321 0.462551 -0.019003 16 H 0.000000 0.394579 -0.019003 0.463765 Mulliken atomic charges: 1 1 C -0.452192 2 H 0.235796 3 H 0.232392 4 C -0.459652 5 H 0.232463 6 H 0.227959 7 C -0.233808 8 H 0.228012 9 C -0.229073 10 H 0.234121 11 C -0.425616 12 H 0.206866 13 H 0.210002 14 C -0.425764 15 H 0.208004 16 H 0.210491 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015996 2 H 0.000000 3 H 0.000000 4 C 0.000769 5 H 0.000000 6 H 0.000000 7 C -0.005796 8 H 0.000000 9 C 0.005048 10 H 0.000000 11 C -0.008748 12 H 0.000000 13 H 0.000000 14 C -0.007268 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 835.7238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0297 Y= 0.3043 Z= 0.0119 Tot= 0.3060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7976 YY= -37.3312 ZZ= -40.8884 XY= -0.5619 XZ= -0.7929 YZ= -0.5854 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2081 YY= 1.6745 ZZ= -1.8827 XY= -0.5619 XZ= -0.7929 YZ= -0.5854 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7619 YYY= 0.0512 ZZZ= 0.4285 XYY= -1.1621 XXY= -1.0147 XXZ= -3.4630 XZZ= 2.3404 YZZ= 1.2998 YYZ= 0.3429 XYZ= -4.5498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -875.9987 YYYY= -167.3862 ZZZZ= -72.7235 XXXY= -9.1190 XXXZ= -11.3619 YYYX= 1.6516 YYYZ= -0.7268 ZZZX= -4.2818 ZZZY= -1.2856 XXYY= -168.3370 XXZZ= -178.9427 YYZZ= -41.8714 XXYZ= -2.2747 YYXZ= 6.3281 ZZXY= -0.9796 N-N= 2.150744178845D+02 E-N=-9.682286917690D+02 KE= 2.311349980622D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021463449 0.003599482 -0.020151419 2 1 0.001421269 -0.000072629 0.009787043 3 1 0.010253605 0.001480028 -0.001458391 4 6 -0.015759852 0.016901920 0.018665169 5 1 0.001286357 -0.000487404 -0.010917676 6 1 0.002734985 -0.009682118 0.000487198 7 6 0.036247398 0.043710901 0.023544403 8 1 -0.000684515 -0.002769943 -0.002171571 9 6 -0.011281609 -0.059835534 -0.003370521 10 1 0.001588461 0.002745609 -0.000072540 11 6 0.021202704 0.050111878 -0.000742365 12 1 -0.002649750 -0.004219993 0.000825733 13 1 -0.002351616 -0.005226368 -0.000087413 14 6 -0.024751733 -0.045686786 -0.017300210 15 1 0.001497340 0.004576770 0.001375634 16 1 0.002710404 0.004854187 0.001586923 ------------------------------------------------------------------- Cartesian Forces: Max 0.059835534 RMS 0.018137254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043381443 RMS 0.009212381 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 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=-1.62192421D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.08776376 RMS(Int)= 0.00197021 Iteration 2 RMS(Cart)= 0.00347402 RMS(Int)= 0.00027371 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00027370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00979 0.00000 0.02376 0.02376 2.04577 R2 2.02201 0.01015 0.00000 0.02465 0.02465 2.04666 R3 2.91018 0.00878 0.00000 0.02749 0.02749 2.93766 R4 2.91018 -0.00560 0.00000 -0.01752 -0.01752 2.89265 R5 2.02201 0.01092 0.00000 0.02651 0.02651 2.04851 R6 2.02201 0.00936 0.00000 0.02272 0.02272 2.04472 R7 2.91018 -0.00728 0.00000 -0.02280 -0.02280 2.88738 R8 2.02201 0.00206 0.00000 0.00501 0.00501 2.02702 R9 2.56096 -0.04338 0.00000 -0.07366 -0.07366 2.48730 R10 2.02201 0.00165 0.00000 0.00401 0.00401 2.02602 R11 2.56096 -0.04313 0.00000 -0.07324 -0.07324 2.48772 R12 2.02201 0.00229 0.00000 0.00556 0.00556 2.02756 R13 2.02201 0.00216 0.00000 0.00524 0.00524 2.02724 R14 2.02201 0.00246 0.00000 0.00598 0.00598 2.02799 R15 2.02201 0.00212 0.00000 0.00516 0.00516 2.02717 A1 1.91063 0.00096 0.00000 -0.02134 -0.02171 1.88893 A2 1.91063 -0.00481 0.00000 -0.01306 -0.01378 1.89685 A3 1.91063 -0.00286 0.00000 0.00140 0.00080 1.91143 A4 1.91063 -0.00207 0.00000 -0.00231 -0.00195 1.90869 A5 1.91064 -0.00696 0.00000 -0.03521 -0.03552 1.87512 A6 1.91063 0.01575 0.00000 0.07052 0.07020 1.98083 A7 1.91063 -0.00468 0.00000 -0.01220 -0.01300 1.89763 A8 1.91063 -0.00130 0.00000 0.00098 0.00144 1.91207 A9 1.91063 0.01445 0.00000 0.06521 0.06486 1.97550 A10 1.91063 0.00066 0.00000 -0.02217 -0.02244 1.88820 A11 1.91064 -0.00203 0.00000 0.00675 0.00614 1.91678 A12 1.91063 -0.00709 0.00000 -0.03856 -0.03882 1.87181 A13 2.09241 -0.00942 0.00000 -0.04118 -0.04122 2.05119 A14 2.09836 0.01361 0.00000 0.05436 0.05432 2.15267 A15 2.09241 -0.00419 0.00000 -0.01317 -0.01321 2.07920 A16 2.09241 -0.00945 0.00000 -0.04147 -0.04148 2.05094 A17 2.09836 0.01344 0.00000 0.05366 0.05365 2.15201 A18 2.09241 -0.00398 0.00000 -0.01219 -0.01220 2.08022 A19 2.09836 0.00247 0.00000 0.01322 0.01322 2.11158 A20 2.09241 0.00413 0.00000 0.02210 0.02209 2.11451 A21 2.09241 -0.00660 0.00000 -0.03532 -0.03532 2.05709 A22 2.09836 0.00225 0.00000 0.01203 0.01203 2.11039 A23 2.09241 0.00431 0.00000 0.02304 0.02304 2.11546 A24 2.09241 -0.00655 0.00000 -0.03508 -0.03508 2.05734 D1 3.14159 0.00303 0.00000 -0.01029 -0.01026 3.13133 D2 -1.04720 0.00017 0.00000 -0.04431 -0.04444 -1.09164 D3 1.04719 -0.00047 0.00000 -0.05101 -0.05087 0.99632 D4 -1.04720 -0.00001 0.00000 -0.04584 -0.04595 -1.09315 D5 1.04720 -0.00287 0.00000 -0.07986 -0.08013 0.96707 D6 3.14159 -0.00351 0.00000 -0.08656 -0.08656 3.05503 D7 1.04720 -0.00016 0.00000 -0.04719 -0.04706 1.00014 D8 3.14159 -0.00302 0.00000 -0.08121 -0.08124 3.06035 D9 -1.04720 -0.00366 0.00000 -0.08791 -0.08767 -1.13487 D10 -2.09439 -0.00307 0.00000 -0.06060 -0.06066 -2.15505 D11 1.04720 -0.00256 0.00000 -0.04371 -0.04388 1.00332 D12 2.09440 0.00177 0.00000 -0.01377 -0.01412 2.08027 D13 -1.04720 0.00228 0.00000 0.00312 0.00266 -1.04453 D14 0.00000 -0.00107 0.00000 -0.03256 -0.03198 -0.03198 D15 3.14159 -0.00057 0.00000 -0.01567 -0.01520 3.12639 D16 0.40537 -0.00017 0.00000 0.01476 0.01538 0.42075 D17 -2.73623 0.00004 0.00000 0.02181 0.02238 -2.71385 D18 -1.68903 -0.00204 0.00000 -0.01436 -0.01452 -1.70355 D19 1.45256 -0.00183 0.00000 -0.00731 -0.00752 1.44504 D20 2.49976 0.00274 0.00000 0.03228 0.03189 2.53164 D21 -0.64183 0.00295 0.00000 0.03932 0.03888 -0.60295 D22 0.00000 -0.00048 0.00000 -0.01340 -0.01347 -0.01347 D23 3.14159 -0.00049 0.00000 -0.01361 -0.01369 3.12790 D24 3.14159 0.00003 0.00000 0.00349 0.00357 -3.13803 D25 0.00000 0.00002 0.00000 0.00327 0.00335 0.00335 D26 0.00000 0.00024 0.00000 0.00402 0.00398 0.00398 D27 3.14159 0.00011 0.00000 0.00116 0.00113 -3.14046 D28 3.14159 0.00045 0.00000 0.01106 0.01109 -3.13050 D29 0.00000 0.00032 0.00000 0.00820 0.00824 0.00824 Item Value Threshold Converged? Maximum Force 0.043381 0.000450 NO RMS Force 0.009212 0.000300 NO Maximum Displacement 0.229615 0.001800 NO RMS Displacement 0.085584 0.001200 NO Predicted change in Energy=-8.815354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050031 0.034657 -0.007959 2 1 0 -0.056612 0.032118 1.074591 3 1 0 0.980356 0.008501 -0.340530 4 6 0 -0.787110 -1.237304 -0.513372 5 1 0 -0.790062 -1.230211 -1.597371 6 1 0 -0.254986 -2.119570 -0.182888 7 6 0 -0.664298 1.339867 -0.520042 8 1 0 -1.502327 1.265750 -1.185472 9 6 0 -2.218929 -1.350012 0.007954 10 1 0 -2.711781 -0.444291 0.301575 11 6 0 -2.860256 -2.494446 0.117497 12 1 0 -2.391126 -3.419123 -0.158347 13 1 0 -3.866510 -2.533530 0.487310 14 6 0 -0.204407 2.530620 -0.199036 15 1 0 0.634472 2.638011 0.461593 16 1 0 -0.654075 3.423521 -0.587977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082574 0.000000 3 H 1.083044 1.754545 0.000000 4 C 1.554545 2.160251 2.169294 0.000000 5 H 2.161889 3.044800 2.499686 1.084026 0.000000 6 H 2.171014 2.500074 2.465686 1.082021 1.754431 7 C 1.530727 2.149964 2.123593 2.580103 2.789579 8 H 2.238591 2.952935 2.908318 2.688593 2.628080 9 C 2.573262 2.779139 3.493196 1.527936 2.152459 10 H 2.722153 2.806144 3.774810 2.235479 2.813657 11 C 3.782786 3.893582 4.607041 2.505262 2.970651 12 H 4.175158 4.345246 4.811308 2.731163 3.070103 13 H 4.626704 4.630635 5.535282 3.487732 3.938155 14 C 2.508021 2.808287 2.790119 3.825650 4.054895 15 H 2.732486 2.764786 2.770806 4.241405 4.607794 16 H 3.490800 3.823965 3.794068 4.663319 4.763883 6 7 8 9 10 6 H 0.000000 7 C 3.499845 0.000000 8 H 3.744520 1.072652 0.000000 9 C 2.117949 3.151365 2.963106 0.000000 10 H 3.012824 2.837333 2.568722 1.072123 0.000000 11 C 2.649188 4.464375 4.204852 1.316446 2.063750 12 H 2.500507 5.075504 4.877806 2.082913 3.027206 13 H 3.696435 5.125633 4.777248 2.084471 2.394330 14 C 4.650493 1.316221 2.063383 4.377265 3.922707 15 H 4.882732 2.082208 3.026852 4.924634 4.552318 16 H 5.572183 2.084786 2.394265 5.058707 4.470506 11 12 13 14 15 11 C 0.000000 12 H 1.072940 0.000000 13 H 1.072771 1.837908 0.000000 14 C 5.692540 6.338994 6.287104 0.000000 15 H 6.218814 6.799077 6.855971 1.073164 0.000000 16 H 6.355097 7.072744 6.852914 1.072730 1.838199 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702742 0.808065 -0.277531 2 1 0 0.639493 0.718223 -1.354514 3 1 0 1.181686 1.750911 -0.043785 4 6 0 -0.737292 0.802447 0.308030 5 1 0 -0.674433 0.881883 1.387313 6 1 0 -1.282273 1.660597 -0.062572 7 6 0 1.591487 -0.307860 0.277418 8 1 0 1.167982 -0.955869 1.019921 9 6 0 -1.537328 -0.441907 -0.074218 10 1 0 -0.986619 -1.325839 -0.328838 11 6 0 -2.852906 -0.472229 -0.111154 12 1 0 -3.432417 0.398447 0.128205 13 1 0 -3.379986 -1.365981 -0.383608 14 6 0 2.839581 -0.492583 -0.097518 15 1 0 3.293062 0.140816 -0.835652 16 1 0 3.435807 -1.278792 0.323362 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6540343 1.5437450 1.4182280 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0324129053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.685618175 A.U. after 11 cycles Convg = 0.8856D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007249455 -0.000183382 -0.004501662 2 1 0.001177099 0.000434446 0.001527380 3 1 0.001593343 -0.003218408 0.001093442 4 6 -0.004311238 0.006337090 0.005087783 5 1 -0.000294497 -0.000204971 -0.001447950 6 1 0.003864616 -0.000217861 -0.002170752 7 6 0.002673704 -0.003204708 0.003192997 8 1 -0.001754337 -0.002322019 -0.001642960 9 6 0.005097144 -0.001544629 -0.001797569 10 1 0.000161864 0.003630087 -0.000776597 11 6 0.001165556 0.004071534 0.000714582 12 1 -0.001882141 -0.002751925 0.000537532 13 1 -0.000229736 -0.002422441 -0.000461462 14 6 -0.002444693 -0.003091947 -0.001154573 15 1 0.000821023 0.003256034 0.000711869 16 1 0.001611746 0.001433101 0.001087942 ------------------------------------------------------------------- Cartesian Forces: Max 0.007249455 RMS 0.002708260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007234383 RMS 0.002152299 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= 8.71D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00236 0.00237 0.00252 0.01233 0.01237 Eigenvalues --- 0.02680 0.02681 0.02681 0.02682 0.03900 Eigenvalues --- 0.03972 0.05288 0.05296 0.09308 0.09422 Eigenvalues --- 0.12827 0.13061 0.14710 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20843 0.22000 Eigenvalues --- 0.22017 0.24279 0.28013 0.28519 0.29861 Eigenvalues --- 0.36499 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37545 Eigenvalues --- 0.53929 0.580811000.000001000.000001000.00000 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=-2.17895902D-03. Quartic linear search produced a step of 0.01110. Iteration 1 RMS(Cart)= 0.07885351 RMS(Int)= 0.00243803 Iteration 2 RMS(Cart)= 0.00326361 RMS(Int)= 0.00004016 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00003993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04577 0.00152 0.00026 0.00602 0.00628 2.05205 R2 2.04666 0.00126 0.00027 0.00539 0.00567 2.05232 R3 2.93766 -0.00723 0.00030 -0.02303 -0.02272 2.91494 R4 2.89265 -0.00445 -0.00019 -0.01698 -0.01717 2.87548 R5 2.04851 0.00145 0.00029 0.00605 0.00635 2.05486 R6 2.04472 0.00142 0.00025 0.00566 0.00591 2.05063 R7 2.88738 -0.00472 -0.00025 -0.01836 -0.01861 2.86877 R8 2.02702 0.00255 0.00006 0.00725 0.00730 2.03432 R9 2.48730 0.00160 -0.00082 -0.00309 -0.00390 2.48340 R10 2.02602 0.00278 0.00004 0.00778 0.00782 2.03384 R11 2.48772 0.00149 -0.00081 -0.00326 -0.00407 2.48365 R12 2.02756 0.00141 0.00006 0.00424 0.00430 2.03186 R13 2.02724 0.00014 0.00006 0.00082 0.00087 2.02812 R14 2.02799 0.00141 0.00007 0.00426 0.00433 2.03231 R15 2.02717 0.00012 0.00006 0.00075 0.00081 2.02797 A1 1.88893 -0.00126 -0.00024 -0.01173 -0.01206 1.87687 A2 1.89685 0.00197 -0.00015 0.00521 0.00505 1.90191 A3 1.91143 0.00093 0.00001 0.00347 0.00346 1.91489 A4 1.90869 -0.00082 -0.00002 -0.01093 -0.01088 1.89781 A5 1.87512 0.00378 -0.00039 0.02709 0.02666 1.90178 A6 1.98083 -0.00452 0.00078 -0.01331 -0.01249 1.96834 A7 1.89763 0.00197 -0.00014 0.00230 0.00209 1.89972 A8 1.91207 -0.00106 0.00002 -0.00929 -0.00923 1.90284 A9 1.97550 -0.00422 0.00072 -0.01221 -0.01149 1.96401 A10 1.88820 -0.00124 -0.00025 -0.01219 -0.01250 1.87570 A11 1.91678 0.00040 0.00007 -0.00303 -0.00301 1.91377 A12 1.87181 0.00421 -0.00043 0.03432 0.03390 1.90571 A13 2.05119 -0.00366 -0.00046 -0.02352 -0.02398 2.02721 A14 2.15267 0.00297 0.00060 0.01785 0.01845 2.17112 A15 2.07920 0.00070 -0.00015 0.00576 0.00561 2.08481 A16 2.05094 -0.00383 -0.00046 -0.02439 -0.02489 2.02605 A17 2.15201 0.00316 0.00060 0.01866 0.01922 2.17123 A18 2.08022 0.00067 -0.00014 0.00583 0.00565 2.08587 A19 2.11158 0.00248 0.00015 0.01644 0.01658 2.12816 A20 2.11451 0.00125 0.00025 0.00955 0.00979 2.12430 A21 2.05709 -0.00373 -0.00039 -0.02598 -0.02637 2.03072 A22 2.11039 0.00260 0.00013 0.01708 0.01721 2.12760 A23 2.11546 0.00114 0.00026 0.00894 0.00920 2.12466 A24 2.05734 -0.00374 -0.00039 -0.02602 -0.02641 2.03093 D1 3.13133 -0.00004 -0.00011 -0.03837 -0.03850 3.09283 D2 -1.09164 -0.00099 -0.00049 -0.05705 -0.05754 -1.14918 D3 0.99632 0.00086 -0.00056 -0.02794 -0.02852 0.96781 D4 -1.09315 -0.00089 -0.00051 -0.05570 -0.05623 -1.14938 D5 0.96707 -0.00184 -0.00089 -0.07438 -0.07527 0.89180 D6 3.05503 0.00001 -0.00096 -0.04527 -0.04624 3.00879 D7 1.00014 0.00038 -0.00052 -0.03766 -0.03817 0.96197 D8 3.06035 -0.00057 -0.00090 -0.05634 -0.05721 3.00314 D9 -1.13487 0.00128 -0.00097 -0.02723 -0.02819 -1.16305 D10 -2.15505 0.00009 -0.00067 -0.06339 -0.06405 -2.21910 D11 1.00332 -0.00003 -0.00049 -0.06965 -0.07009 0.93323 D12 2.08027 -0.00102 -0.00016 -0.06652 -0.06677 2.01351 D13 -1.04453 -0.00115 0.00003 -0.07278 -0.07281 -1.11734 D14 -0.03198 0.00021 -0.00035 -0.06326 -0.06359 -0.09557 D15 3.12639 0.00009 -0.00017 -0.06952 -0.06963 3.05677 D16 0.42075 0.00100 0.00017 0.12563 0.12579 0.54653 D17 -2.71385 0.00074 0.00025 0.10871 0.10905 -2.60479 D18 -1.70355 0.00108 -0.00016 0.13328 0.13306 -1.57049 D19 1.44504 0.00082 -0.00008 0.11636 0.11633 1.56137 D20 2.53164 -0.00005 0.00035 0.12998 0.13024 2.66189 D21 -0.60295 -0.00031 0.00043 0.11306 0.11351 -0.48944 D22 -0.01347 -0.00008 -0.00015 -0.00158 -0.00170 -0.01518 D23 3.12790 -0.00005 -0.00015 -0.00055 -0.00068 3.12722 D24 -3.13803 -0.00017 0.00004 -0.00768 -0.00767 3.13749 D25 0.00335 -0.00014 0.00004 -0.00665 -0.00664 -0.00329 D26 0.00398 0.00024 0.00004 0.01313 0.01325 0.01724 D27 -3.14046 0.00035 0.00001 0.01671 0.01681 -3.12366 D28 -3.13050 -0.00001 0.00012 -0.00395 -0.00391 -3.13440 D29 0.00824 0.00010 0.00009 -0.00036 -0.00035 0.00789 Item Value Threshold Converged? Maximum Force 0.007234 0.000450 NO RMS Force 0.002152 0.000300 NO Maximum Displacement 0.291481 0.001800 NO RMS Displacement 0.078841 0.001200 NO Predicted change in Energy=-1.247881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045418 0.012035 -0.027241 2 1 0 -0.066836 -0.002876 1.058344 3 1 0 0.994533 -0.045975 -0.334852 4 6 0 -0.789857 -1.229225 -0.560587 5 1 0 -0.810336 -1.186663 -1.646945 6 1 0 -0.238020 -2.120404 -0.279839 7 6 0 -0.639010 1.318078 -0.534480 8 1 0 -1.428645 1.229872 -1.260830 9 6 0 -2.207362 -1.331250 -0.026869 10 1 0 -2.704128 -0.398737 0.178039 11 6 0 -2.842884 -2.462719 0.181098 12 1 0 -2.381935 -3.416299 -0.004102 13 1 0 -3.852270 -2.484187 0.545115 14 6 0 -0.242369 2.511448 -0.152968 15 1 0 0.540118 2.645303 0.572563 16 1 0 -0.683264 3.406156 -0.548919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085899 0.000000 3 H 1.086042 1.751958 0.000000 4 C 1.542522 2.155836 2.152924 0.000000 5 H 2.155323 3.045116 2.506054 1.087384 0.000000 6 H 2.155968 2.510769 2.413600 1.085147 1.751685 7 C 1.521641 2.146949 2.137511 2.551899 2.746026 8 H 2.217698 2.958506 2.890849 2.635440 2.524090 9 C 2.545273 2.743012 3.463945 1.518085 2.144116 10 H 2.698075 2.808371 3.750678 2.213529 2.745513 11 C 3.740806 3.811408 4.564277 2.507294 3.016838 12 H 4.148894 4.259100 4.782156 2.761826 3.184358 13 H 4.588119 4.555197 5.496428 3.489395 3.967626 14 C 2.510311 2.796411 2.846651 3.802437 4.028719 15 H 2.763461 2.759932 2.876260 4.250274 4.629676 16 H 3.492714 3.819002 3.844221 4.636621 4.723960 6 7 8 9 10 6 H 0.000000 7 C 3.471137 0.000000 8 H 3.688398 1.076517 0.000000 9 C 2.136601 3.120311 2.947611 0.000000 10 H 3.042281 2.778462 2.519835 1.076264 0.000000 11 C 2.667388 4.434359 4.208855 1.314291 2.068643 12 H 2.520267 5.072811 4.906632 2.092468 3.040175 13 H 3.725009 5.093897 4.788489 2.088577 2.408750 14 C 4.633591 1.314156 2.068101 4.317804 3.826095 15 H 4.903473 2.092226 3.039868 4.870414 4.466202 16 H 5.550992 2.088597 2.408033 5.003842 4.369162 11 12 13 14 15 11 C 0.000000 12 H 1.075215 0.000000 13 H 1.073234 1.825475 0.000000 14 C 5.622866 6.303815 6.202828 0.000000 15 H 6.139205 6.753810 6.753184 1.075453 0.000000 16 H 6.296077 7.051823 6.777585 1.073158 1.825728 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682895 0.812897 -0.293354 2 1 0 0.600093 0.671785 -1.366856 3 1 0 1.134691 1.786068 -0.125108 4 6 0 -0.730969 0.809716 0.323374 5 1 0 -0.643311 0.901279 1.403345 6 1 0 -1.274774 1.678066 -0.034102 7 6 0 1.585673 -0.260179 0.297314 8 1 0 1.178664 -0.822452 1.120164 9 6 0 -1.512862 -0.445187 -0.020785 10 1 0 -0.933524 -1.342729 -0.151662 11 6 0 -2.819668 -0.493172 -0.152384 12 1 0 -3.435417 0.380621 -0.036514 13 1 0 -3.330401 -1.408945 -0.381163 14 6 0 2.803059 -0.520438 -0.123690 15 1 0 3.247049 0.014202 -0.944441 16 1 0 3.408162 -1.279721 0.333483 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3315621 1.5750041 1.4459018 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8629979448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.687087148 A.U. after 12 cycles Convg = 0.7065D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111324 0.000590938 0.000523003 2 1 0.000744019 0.000159858 -0.000557234 3 1 -0.000268122 -0.000004824 0.000317802 4 6 -0.001089616 -0.000767521 0.001556391 5 1 -0.000160637 0.000395741 0.000228432 6 1 -0.000600429 -0.000170062 -0.001413354 7 6 -0.000501621 -0.002897109 -0.000218289 8 1 0.000682009 0.000170090 -0.000684001 9 6 0.002514181 0.001955765 -0.001443302 10 1 -0.000074363 0.000057028 -0.000766402 11 6 -0.000953860 -0.002002101 0.001138143 12 1 -0.000234796 0.000082515 0.000167200 13 1 -0.000041570 -0.000239171 0.000200199 14 6 0.000128326 0.002218800 0.001039228 15 1 -0.000170731 0.000226664 -0.000136012 16 1 0.000138535 0.000223390 0.000048196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002897109 RMS 0.000952960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002728773 RMS 0.000627854 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= 1.18D+00 RLast= 3.84D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00144 0.00240 0.00253 0.01252 0.01273 Eigenvalues --- 0.02678 0.02681 0.02681 0.02692 0.03943 Eigenvalues --- 0.03986 0.05281 0.05325 0.09191 0.09510 Eigenvalues --- 0.12765 0.13413 0.15511 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16266 0.20533 0.21993 Eigenvalues --- 0.22001 0.24130 0.27807 0.28540 0.32351 Eigenvalues --- 0.37162 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37440 0.38146 Eigenvalues --- 0.53930 0.595341000.000001000.000001000.00000 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=-1.31050672D-03. Quartic linear search produced a step of 0.47879. Iteration 1 RMS(Cart)= 0.15301911 RMS(Int)= 0.01491928 Iteration 2 RMS(Cart)= 0.02257758 RMS(Int)= 0.00021212 Iteration 3 RMS(Cart)= 0.00032445 RMS(Int)= 0.00001703 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05205 -0.00057 0.00301 -0.00116 0.00185 2.05390 R2 2.05232 -0.00035 0.00271 -0.00033 0.00238 2.05470 R3 2.91494 0.00098 -0.01088 0.00589 -0.00499 2.90996 R4 2.87548 -0.00017 -0.00822 -0.00111 -0.00934 2.86615 R5 2.05486 -0.00021 0.00304 0.00019 0.00323 2.05809 R6 2.05063 -0.00053 0.00283 -0.00105 0.00178 2.05241 R7 2.86877 -0.00137 -0.00891 -0.00661 -0.01552 2.85325 R8 2.03432 -0.00005 0.00350 -0.00013 0.00337 2.03769 R9 2.48340 0.00273 -0.00187 0.00366 0.00179 2.48519 R10 2.03384 -0.00006 0.00375 -0.00021 0.00354 2.03738 R11 2.48365 0.00269 -0.00195 0.00359 0.00164 2.48529 R12 2.03186 -0.00020 0.00206 -0.00056 0.00150 2.03336 R13 2.02812 0.00011 0.00042 0.00057 0.00099 2.02911 R14 2.03231 -0.00019 0.00207 -0.00049 0.00158 2.03389 R15 2.02797 0.00011 0.00039 0.00057 0.00095 2.02893 A1 1.87687 -0.00035 -0.00577 -0.00645 -0.01227 1.86459 A2 1.90191 0.00002 0.00242 -0.00092 0.00151 1.90342 A3 1.91489 0.00030 0.00166 0.00219 0.00383 1.91872 A4 1.89781 0.00052 -0.00521 0.00567 0.00050 1.89830 A5 1.90178 -0.00006 0.01276 -0.00259 0.01016 1.91194 A6 1.96834 -0.00042 -0.00598 0.00171 -0.00425 1.96409 A7 1.89972 0.00026 0.00100 0.00027 0.00123 1.90095 A8 1.90284 0.00070 -0.00442 0.00864 0.00423 1.90707 A9 1.96401 -0.00077 -0.00550 -0.00088 -0.00639 1.95761 A10 1.87570 -0.00040 -0.00599 -0.00565 -0.01165 1.86405 A11 1.91377 0.00015 -0.00144 -0.00133 -0.00279 1.91098 A12 1.90571 0.00008 0.01623 -0.00125 0.01500 1.92071 A13 2.02721 -0.00021 -0.01148 -0.00201 -0.01351 2.01370 A14 2.17112 0.00072 0.00883 0.00585 0.01466 2.18578 A15 2.08481 -0.00051 0.00268 -0.00395 -0.00128 2.08353 A16 2.02605 -0.00055 -0.01192 -0.00466 -0.01662 2.00943 A17 2.17123 0.00071 0.00920 0.00583 0.01498 2.18621 A18 2.08587 -0.00015 0.00271 -0.00099 0.00167 2.08754 A19 2.12816 0.00012 0.00794 0.00112 0.00905 2.13721 A20 2.12430 0.00018 0.00469 0.00204 0.00672 2.13102 A21 2.03072 -0.00030 -0.01263 -0.00316 -0.01580 2.01492 A22 2.12760 0.00018 0.00824 0.00153 0.00977 2.13737 A23 2.12466 0.00015 0.00440 0.00187 0.00627 2.13093 A24 2.03093 -0.00033 -0.01264 -0.00340 -0.01604 2.01488 D1 3.09283 -0.00011 -0.01844 -0.03172 -0.05017 3.04266 D2 -1.14918 -0.00005 -0.02755 -0.03351 -0.06106 -1.21024 D3 0.96781 0.00003 -0.01365 -0.02965 -0.04331 0.92449 D4 -1.14938 -0.00023 -0.02692 -0.03677 -0.06370 -1.21308 D5 0.89180 -0.00017 -0.03604 -0.03855 -0.07459 0.81721 D6 3.00879 -0.00009 -0.02214 -0.03470 -0.05685 2.95194 D7 0.96197 -0.00022 -0.01828 -0.03500 -0.05328 0.90869 D8 3.00314 -0.00016 -0.02739 -0.03678 -0.06416 2.93898 D9 -1.16305 -0.00009 -0.01350 -0.03293 -0.04642 -1.20947 D10 -2.21910 -0.00065 -0.03067 -0.16903 -0.19967 -2.41877 D11 0.93323 -0.00052 -0.03356 -0.15631 -0.18985 0.74339 D12 2.01351 -0.00036 -0.03197 -0.16099 -0.19299 1.82052 D13 -1.11734 -0.00024 -0.03486 -0.14827 -0.18316 -1.30050 D14 -0.09557 -0.00070 -0.03045 -0.16748 -0.19790 -0.29347 D15 3.05677 -0.00057 -0.03334 -0.15475 -0.18808 2.86869 D16 0.54653 0.00032 0.06022 0.16226 0.22250 0.76904 D17 -2.60479 0.00053 0.05221 0.18312 0.23535 -2.36944 D18 -1.57049 0.00041 0.06371 0.16344 0.22713 -1.34336 D19 1.56137 0.00062 0.05570 0.18430 0.23998 1.80135 D20 2.66189 0.00075 0.06236 0.17176 0.23412 2.89600 D21 -0.48944 0.00096 0.05435 0.19262 0.24696 -0.24248 D22 -0.01518 -0.00007 -0.00082 -0.00709 -0.00790 -0.02308 D23 3.12722 -0.00011 -0.00032 -0.00898 -0.00931 3.11792 D24 3.13749 0.00005 -0.00367 0.00601 0.00235 3.13984 D25 -0.00329 0.00001 -0.00318 0.00412 0.00094 -0.00235 D26 0.01724 -0.00004 0.00634 -0.00767 -0.00133 0.01591 D27 -3.12366 -0.00026 0.00805 -0.01795 -0.00990 -3.13356 D28 -3.13440 0.00017 -0.00187 0.01383 0.01196 -3.12244 D29 0.00789 -0.00005 -0.00017 0.00356 0.00339 0.01128 Item Value Threshold Converged? Maximum Force 0.002729 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.592025 0.001800 NO RMS Displacement 0.165671 0.001200 NO Predicted change in Energy=-1.142487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037798 -0.022311 -0.082683 2 1 0 -0.082189 -0.055101 1.002793 3 1 0 1.009627 -0.118772 -0.358036 4 6 0 -0.812899 -1.223936 -0.654132 5 1 0 -0.853155 -1.134599 -1.738809 6 1 0 -0.269461 -2.138253 -0.434375 7 6 0 -0.573581 1.305746 -0.582265 8 1 0 -1.204169 1.250722 -1.455226 9 6 0 -2.216056 -1.310690 -0.103367 10 1 0 -2.750143 -0.375079 -0.061405 11 6 0 -2.801017 -2.412076 0.314263 12 1 0 -2.304990 -3.366918 0.309185 13 1 0 -3.806562 -2.416539 0.690841 14 6 0 -0.308713 2.479096 -0.050668 15 1 0 0.312820 2.591450 0.820806 16 1 0 -0.699396 3.391817 -0.459396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086878 0.000000 3 H 1.087301 1.745844 0.000000 4 C 1.539883 2.155345 2.151897 0.000000 5 H 2.155167 3.045666 2.531480 1.089094 0.000000 6 H 2.157444 2.537724 2.391693 1.086091 1.746300 7 C 1.516701 2.146107 2.141513 2.541994 2.714967 8 H 2.205654 3.000978 2.824930 2.630357 2.427630 9 C 2.530841 2.711730 3.448268 1.509873 2.136159 10 H 2.735273 2.890135 3.780153 2.196542 2.643694 11 C 3.674769 3.663527 4.498026 2.510394 3.105031 12 H 4.059572 4.048465 4.688531 2.783287 3.359368 13 H 4.531474 4.420934 5.438341 3.491886 4.033507 14 C 2.516238 2.753769 2.929405 3.785607 4.025547 15 H 2.787646 2.682048 3.036530 4.242624 4.668466 16 H 3.497984 3.794757 3.905800 4.621254 4.706271 6 7 8 9 10 6 H 0.000000 7 C 3.460562 0.000000 8 H 3.660733 1.078300 0.000000 9 C 2.140948 3.126149 3.067942 0.000000 10 H 3.066214 2.798909 2.641212 1.078136 0.000000 11 C 2.654094 4.425770 4.370023 1.315160 2.071973 12 H 2.491160 5.062238 5.064341 2.099091 3.047393 13 H 3.722182 5.091991 4.982655 2.093652 2.418564 14 C 4.633431 1.315104 2.069668 4.243019 3.755930 15 H 4.927943 2.099369 3.046167 4.740887 4.354347 16 H 5.546814 2.093470 2.414697 4.953846 4.307373 11 12 13 14 15 11 C 0.000000 12 H 1.076008 0.000000 13 H 1.073756 1.817582 0.000000 14 C 5.501665 6.187932 6.062345 0.000000 15 H 5.915052 6.528158 6.485843 1.076288 0.000000 16 H 6.220975 6.989217 6.686892 1.073663 1.817715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652732 0.809902 -0.341334 2 1 0 0.537255 0.536793 -1.386982 3 1 0 1.068405 1.814430 -0.322324 4 6 0 -0.733893 0.834849 0.327911 5 1 0 -0.607579 1.009147 1.395521 6 1 0 -1.304804 1.672667 -0.061594 7 6 0 1.610183 -0.148448 0.340747 8 1 0 1.322992 -0.461308 1.331893 9 6 0 -1.492845 -0.452766 0.114001 10 1 0 -0.914673 -1.352794 0.248330 11 6 0 -2.762975 -0.539599 -0.215960 12 1 0 -3.377997 0.328260 -0.378324 13 1 0 -3.254713 -1.484891 -0.348507 14 6 0 2.738310 -0.587757 -0.172903 15 1 0 3.072121 -0.308853 -1.157371 16 1 0 3.389917 -1.250537 0.364577 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5589298 1.6136922 1.4839894 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2978537040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.688564192 A.U. after 13 cycles Convg = 0.3349D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002571044 0.000940765 0.004380459 2 1 0.000356992 0.000321888 -0.001282716 3 1 -0.000937729 0.000902989 -0.001512167 4 6 0.000693302 -0.004750377 -0.001553521 5 1 -0.000032020 0.000860957 0.000896127 6 1 -0.001812731 0.000210909 0.000142940 7 6 -0.000959431 -0.000516941 -0.002203511 8 1 0.001377675 0.001008599 0.000077044 9 6 -0.000730951 0.002685134 -0.000126520 10 1 -0.000394548 -0.001398630 -0.000713190 11 6 -0.000301915 -0.002941323 0.001930490 12 1 0.000736164 0.001250759 -0.001008026 13 1 0.000091599 0.001306758 -0.000157432 14 6 0.000294241 0.002467020 0.002505244 15 1 -0.000464275 -0.001565247 -0.000436077 16 1 -0.000487415 -0.000783259 -0.000939145 ------------------------------------------------------------------- Cartesian Forces: Max 0.004750377 RMS 0.001558668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003266110 RMS 0.000871257 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 3 4 Trust test= 1.29D+00 RLast= 7.64D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00018 0.00247 0.00417 0.01260 0.01327 Eigenvalues --- 0.02677 0.02681 0.02689 0.02761 0.03940 Eigenvalues --- 0.04004 0.05315 0.05779 0.09173 0.09449 Eigenvalues --- 0.12757 0.13378 0.15983 0.16000 0.16000 Eigenvalues --- 0.16009 0.16097 0.18119 0.21719 0.22000 Eigenvalues --- 0.24049 0.24523 0.27872 0.28571 0.34129 Eigenvalues --- 0.37193 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37260 0.37428 0.41015 Eigenvalues --- 0.53930 0.630511000.000001000.000001000.00000 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=-1.08043563D-03. Quartic linear search produced a step of 0.87513. Iteration 1 RMS(Cart)= 0.15951925 RMS(Int)= 0.05779259 Iteration 2 RMS(Cart)= 0.10723853 RMS(Int)= 0.00490916 Iteration 3 RMS(Cart)= 0.00676573 RMS(Int)= 0.00003264 Iteration 4 RMS(Cart)= 0.00001874 RMS(Int)= 0.00002811 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05390 -0.00131 0.00162 -0.00110 0.00052 2.05442 R2 2.05470 -0.00060 0.00208 0.00069 0.00277 2.05747 R3 2.90996 0.00327 -0.00436 0.00483 0.00047 2.91043 R4 2.86615 0.00095 -0.00817 -0.00358 -0.01175 2.85440 R5 2.05809 -0.00082 0.00283 0.00060 0.00343 2.06152 R6 2.05241 -0.00106 0.00156 -0.00060 0.00096 2.05337 R7 2.85325 0.00048 -0.01358 -0.00757 -0.02116 2.83209 R8 2.03769 -0.00092 0.00295 0.00033 0.00328 2.04097 R9 2.48519 0.00043 0.00157 -0.00016 0.00140 2.48659 R10 2.03738 -0.00105 0.00310 0.00016 0.00326 2.04064 R11 2.48529 0.00033 0.00144 -0.00041 0.00103 2.48632 R12 2.03336 -0.00077 0.00131 -0.00049 0.00082 2.03418 R13 2.02911 -0.00015 0.00086 0.00021 0.00108 2.03018 R14 2.03389 -0.00078 0.00138 -0.00050 0.00088 2.03477 R15 2.02893 -0.00013 0.00083 0.00023 0.00106 2.02999 A1 1.86459 0.00050 -0.01074 -0.00054 -0.01129 1.85331 A2 1.90342 -0.00049 0.00132 -0.00025 0.00108 1.90449 A3 1.91872 -0.00018 0.00335 0.00047 0.00382 1.92255 A4 1.89830 0.00049 0.00043 0.00263 0.00307 1.90137 A5 1.91194 -0.00113 0.00889 -0.00150 0.00740 1.91934 A6 1.96409 0.00080 -0.00372 -0.00078 -0.00449 1.95960 A7 1.90095 -0.00025 0.00107 -0.00070 0.00029 1.90124 A8 1.90707 0.00096 0.00370 0.00664 0.01036 1.91743 A9 1.95761 -0.00043 -0.00560 -0.00667 -0.01231 1.94530 A10 1.86405 0.00027 -0.01019 -0.00069 -0.01084 1.85321 A11 1.91098 0.00025 -0.00244 -0.00151 -0.00400 1.90698 A12 1.92071 -0.00076 0.01313 0.00318 0.01634 1.93705 A13 2.01370 0.00155 -0.01183 -0.00191 -0.01376 1.99994 A14 2.18578 -0.00138 0.01283 0.00351 0.01632 2.20210 A15 2.08353 -0.00017 -0.00112 -0.00159 -0.00273 2.08079 A16 2.00943 0.00148 -0.01454 -0.00370 -0.01827 1.99116 A17 2.18621 -0.00154 0.01311 0.00310 0.01618 2.20239 A18 2.08754 0.00006 0.00146 0.00060 0.00202 2.08956 A19 2.13721 -0.00118 0.00792 -0.00028 0.00763 2.14484 A20 2.13102 -0.00074 0.00588 0.00029 0.00617 2.13719 A21 2.01492 0.00192 -0.01383 0.00004 -0.01379 2.00113 A22 2.13737 -0.00112 0.00855 0.00039 0.00894 2.14631 A23 2.13093 -0.00077 0.00549 -0.00014 0.00534 2.13627 A24 2.01488 0.00188 -0.01404 -0.00024 -0.01428 2.00060 D1 3.04266 -0.00034 -0.04390 0.02812 -0.01577 3.02689 D2 -1.21024 0.00038 -0.05343 0.03060 -0.02283 -1.23307 D3 0.92449 -0.00021 -0.03790 0.03484 -0.00308 0.92142 D4 -1.21308 0.00026 -0.05575 0.02880 -0.02694 -1.24002 D5 0.81721 0.00098 -0.06528 0.03128 -0.03400 0.78321 D6 2.95194 0.00040 -0.04975 0.03552 -0.01424 2.93770 D7 0.90869 -0.00030 -0.04662 0.02823 -0.01839 0.89030 D8 2.93898 0.00041 -0.05615 0.03070 -0.02545 2.91353 D9 -1.20947 -0.00017 -0.04062 0.03494 -0.00569 -1.21517 D10 -2.41877 -0.00081 -0.17474 -0.19265 -0.36736 -2.78614 D11 0.74339 -0.00084 -0.16614 -0.19297 -0.35912 0.38427 D12 1.82052 -0.00065 -0.16889 -0.19139 -0.36026 1.46025 D13 -1.30050 -0.00068 -0.16029 -0.19171 -0.35202 -1.65253 D14 -0.29347 -0.00102 -0.17319 -0.19317 -0.36634 -0.65982 D15 2.86869 -0.00105 -0.16459 -0.19349 -0.35810 2.51059 D16 0.76904 0.00018 0.19472 0.08840 0.28319 1.05223 D17 -2.36944 0.00017 0.20596 0.08736 0.29331 -2.07614 D18 -1.34336 0.00060 0.19877 0.09471 0.29348 -1.04988 D19 1.80135 0.00059 0.21001 0.09367 0.30360 2.10495 D20 2.89600 0.00057 0.20488 0.09458 0.29951 -3.08767 D21 -0.24248 0.00057 0.21612 0.09353 0.30963 0.06715 D22 -0.02308 -0.00019 -0.00692 -0.00858 -0.01552 -0.03861 D23 3.11792 -0.00006 -0.00815 -0.00444 -0.01261 3.10530 D24 3.13984 -0.00023 0.00205 -0.00891 -0.00683 3.13301 D25 -0.00235 -0.00010 0.00083 -0.00477 -0.00392 -0.00627 D26 0.01591 -0.00039 -0.00116 -0.00965 -0.01087 0.00504 D27 -3.13356 -0.00009 -0.00866 -0.00175 -0.01047 3.13916 D28 -3.12244 -0.00040 0.01047 -0.01073 -0.00020 -3.12264 D29 0.01128 -0.00010 0.00297 -0.00283 0.00020 0.01148 Item Value Threshold Converged? Maximum Force 0.003266 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.927218 0.001800 NO RMS Displacement 0.260737 0.001200 NO Predicted change in Energy=-2.145178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013968 -0.086277 -0.180414 2 1 0 -0.012524 -0.150365 0.904524 3 1 0 1.055118 -0.224555 -0.467291 4 6 0 -0.824764 -1.233458 -0.774140 5 1 0 -0.893320 -1.099348 -1.854603 6 1 0 -0.316661 -2.181211 -0.618284 7 6 0 -0.470105 1.270887 -0.633553 8 1 0 -0.801951 1.309767 -1.660608 9 6 0 -2.205016 -1.262184 -0.190947 10 1 0 -2.775304 -0.361641 -0.363852 11 6 0 -2.738423 -2.250652 0.494243 12 1 0 -2.210453 -3.163317 0.711078 13 1 0 -3.736982 -2.206141 0.888042 14 6 0 -0.487536 2.370334 0.089196 15 1 0 -0.177842 2.398972 1.120055 16 1 0 -0.815885 3.313748 -0.305919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087152 0.000000 3 H 1.088767 1.739897 0.000000 4 C 1.540132 2.156557 2.155457 0.000000 5 H 2.156941 3.047811 2.546823 1.090910 0.000000 6 H 2.165594 2.556516 2.394385 1.086598 1.741105 7 C 1.510481 2.143599 2.142498 2.533237 2.699646 8 H 2.192176 3.055337 2.688282 2.693388 2.418640 9 C 2.511326 2.691323 3.432421 1.498678 2.124808 10 H 2.808827 3.047354 3.834270 2.175548 2.511655 11 C 3.565857 3.465554 4.406878 2.511090 3.201090 12 H 3.900126 3.734460 4.548497 2.801850 3.546480 13 H 4.439037 4.254184 5.359836 3.491415 4.102865 14 C 2.521731 2.691527 3.069676 3.721073 3.997713 15 H 2.811490 2.563768 3.304960 4.147413 4.647445 16 H 3.502081 3.756413 4.005781 4.571257 4.677588 6 7 8 9 10 6 H 0.000000 7 C 3.455540 0.000000 8 H 3.675442 1.080035 0.000000 9 C 2.143154 3.101977 3.277716 0.000000 10 H 3.069282 2.837574 2.892975 1.079862 0.000000 11 C 2.665983 4.338021 4.590195 1.315705 2.075102 12 H 2.513599 4.949647 5.255212 2.104278 3.053510 13 H 3.737410 5.007740 5.241339 2.098141 2.427807 14 C 4.609369 1.315847 2.070139 4.027828 3.592049 15 H 4.900936 2.105502 3.050897 4.385456 4.070598 16 H 5.526424 2.097663 2.418949 4.783518 4.165472 11 12 13 14 15 11 C 0.000000 12 H 1.076442 0.000000 13 H 1.074327 1.810468 0.000000 14 C 5.155974 5.828934 5.669319 0.000000 15 H 5.344831 5.936146 5.824807 1.076755 0.000000 16 H 5.941292 6.703094 6.358264 1.074225 1.810336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618807 0.828018 -0.452099 2 1 0 0.469494 0.375673 -1.429334 3 1 0 0.993516 1.833399 -0.637074 4 6 0 -0.737372 0.925194 0.271325 5 1 0 -0.569787 1.269533 1.292809 6 1 0 -1.356595 1.680395 -0.205047 7 6 0 1.633898 0.036432 0.338178 8 1 0 1.592753 0.192313 1.406112 9 6 0 -1.437085 -0.399691 0.304733 10 1 0 -0.886870 -1.175882 0.815509 11 6 0 -2.607787 -0.673620 -0.229588 12 1 0 -3.191348 0.055891 -0.764376 13 1 0 -3.054051 -1.649129 -0.171206 14 6 0 2.546782 -0.770678 -0.158480 15 1 0 2.637358 -0.975583 -1.211672 16 1 0 3.262072 -1.280546 0.459868 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9338861 1.7581071 1.5826665 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5442285580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.690421165 A.U. after 13 cycles Convg = 0.7976D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004447987 0.000982197 0.008236514 2 1 -0.000585062 0.000541727 -0.001552215 3 1 -0.001595778 0.001886615 -0.003306964 4 6 0.003714412 -0.006961897 -0.005859790 5 1 0.000231829 0.000918874 0.001983709 6 1 -0.001719829 0.001007039 0.002534564 7 6 0.000554317 0.001400831 -0.004801508 8 1 0.001485453 0.001140866 0.001209295 9 6 -0.007186269 0.003803866 0.000050578 10 1 -0.000413277 -0.002701292 0.001312142 11 6 0.000060918 -0.003635806 0.002514382 12 1 0.001672894 0.001450126 -0.002401599 13 1 0.000286344 0.002593695 -0.000869815 14 6 -0.000738725 0.002193348 0.004466994 15 1 0.000411670 -0.003053502 -0.001355801 16 1 -0.000626882 -0.001566685 -0.002160486 ------------------------------------------------------------------- Cartesian Forces: Max 0.008236514 RMS 0.002915630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005345250 RMS 0.001777876 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 4 5 Trust test= 8.66D-01 RLast= 1.15D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00066 0.00286 0.00404 0.01282 0.01339 Eigenvalues --- 0.02658 0.02681 0.02719 0.02738 0.03946 Eigenvalues --- 0.04079 0.05318 0.05698 0.09144 0.09329 Eigenvalues --- 0.12732 0.13160 0.15970 0.15999 0.16000 Eigenvalues --- 0.16001 0.16087 0.16900 0.21825 0.22005 Eigenvalues --- 0.23318 0.24470 0.28054 0.29473 0.32588 Eigenvalues --- 0.36827 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37313 0.37844 Eigenvalues --- 0.53930 0.642041000.000001000.000001000.00000 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=-1.52769990D-03. Quartic linear search produced a step of 0.25539. Iteration 1 RMS(Cart)= 0.11648210 RMS(Int)= 0.01826033 Iteration 2 RMS(Cart)= 0.03169173 RMS(Int)= 0.00051210 Iteration 3 RMS(Cart)= 0.00073901 RMS(Int)= 0.00002672 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05442 -0.00157 0.00013 -0.00482 -0.00469 2.04973 R2 2.05747 -0.00089 0.00071 -0.00278 -0.00207 2.05540 R3 2.91043 0.00474 0.00012 0.01200 0.01213 2.92255 R4 2.85440 0.00055 -0.00300 -0.00280 -0.00580 2.84859 R5 2.06152 -0.00187 0.00088 -0.00453 -0.00366 2.05786 R6 2.05337 -0.00132 0.00024 -0.00420 -0.00395 2.04942 R7 2.83209 0.00535 -0.00540 0.00724 0.00184 2.83393 R8 2.04097 -0.00157 0.00084 -0.00222 -0.00138 2.03959 R9 2.48659 -0.00149 0.00036 0.00576 0.00612 2.49271 R10 2.04064 -0.00224 0.00083 -0.00373 -0.00289 2.03775 R11 2.48632 -0.00152 0.00026 0.00559 0.00585 2.49217 R12 2.03418 -0.00089 0.00021 -0.00185 -0.00164 2.03254 R13 2.03018 -0.00048 0.00028 -0.00072 -0.00045 2.02974 R14 2.03477 -0.00126 0.00023 -0.00271 -0.00249 2.03229 R15 2.02999 -0.00039 0.00027 -0.00052 -0.00025 2.02974 A1 1.85331 0.00145 -0.00288 0.01088 0.00799 1.86130 A2 1.90449 -0.00079 0.00028 0.00119 0.00146 1.90595 A3 1.92255 -0.00032 0.00098 0.00223 0.00322 1.92577 A4 1.90137 0.00040 0.00078 0.00436 0.00508 1.90646 A5 1.91934 -0.00210 0.00189 -0.01248 -0.01059 1.90875 A6 1.95960 0.00137 -0.00115 -0.00518 -0.00634 1.95325 A7 1.90124 -0.00113 0.00008 -0.00168 -0.00164 1.89960 A8 1.91743 -0.00015 0.00265 0.00209 0.00474 1.92217 A9 1.94530 0.00151 -0.00314 -0.00497 -0.00813 1.93717 A10 1.85321 0.00131 -0.00277 0.00803 0.00526 1.85847 A11 1.90698 0.00005 -0.00102 0.00151 0.00045 1.90744 A12 1.93705 -0.00162 0.00417 -0.00431 -0.00013 1.93693 A13 1.99994 0.00286 -0.00351 0.00727 0.00375 2.00369 A14 2.20210 -0.00382 0.00417 -0.00847 -0.00431 2.19779 A15 2.08079 0.00097 -0.00070 0.00143 0.00072 2.08151 A16 1.99116 0.00430 -0.00467 0.01198 0.00720 1.99836 A17 2.20239 -0.00445 0.00413 -0.01095 -0.00692 2.19547 A18 2.08956 0.00015 0.00052 -0.00130 -0.00088 2.08868 A19 2.14484 -0.00228 0.00195 -0.00769 -0.00574 2.13910 A20 2.13719 -0.00158 0.00157 -0.00549 -0.00391 2.13327 A21 2.00113 0.00386 -0.00352 0.01319 0.00967 2.01080 A22 2.14631 -0.00240 0.00228 -0.00780 -0.00552 2.14079 A23 2.13627 -0.00154 0.00136 -0.00561 -0.00425 2.13202 A24 2.00060 0.00394 -0.00365 0.01341 0.00976 2.01036 D1 3.02689 -0.00046 -0.00403 -0.00807 -0.01210 3.01479 D2 -1.23307 0.00038 -0.00583 0.00177 -0.00406 -1.23713 D3 0.92142 -0.00074 -0.00079 -0.00570 -0.00651 0.91491 D4 -1.24002 0.00106 -0.00688 0.00793 0.00107 -1.23895 D5 0.78321 0.00191 -0.00868 0.01777 0.00911 0.79232 D6 2.93770 0.00078 -0.00364 0.01030 0.00666 2.94436 D7 0.89030 -0.00042 -0.00470 -0.00827 -0.01297 0.87733 D8 2.91353 0.00043 -0.00650 0.00157 -0.00493 2.90860 D9 -1.21517 -0.00069 -0.00145 -0.00590 -0.00738 -1.22254 D10 -2.78614 -0.00058 -0.09382 -0.15487 -0.24869 -3.03483 D11 0.38427 -0.00086 -0.09172 -0.16476 -0.25648 0.12778 D12 1.46025 -0.00091 -0.09201 -0.16204 -0.25402 1.20624 D13 -1.65253 -0.00119 -0.08990 -0.17193 -0.26181 -1.91433 D14 -0.65982 -0.00087 -0.09356 -0.15532 -0.24890 -0.90872 D15 2.51059 -0.00115 -0.09145 -0.16521 -0.25669 2.25389 D16 1.05223 -0.00032 0.07232 -0.02970 0.04262 1.09484 D17 -2.07614 -0.00014 0.07491 -0.00578 0.06915 -2.00699 D18 -1.04988 0.00009 0.07495 -0.02543 0.04950 -1.00038 D19 2.10495 0.00028 0.07754 -0.00151 0.07603 2.18097 D20 -3.08767 -0.00060 0.07649 -0.03361 0.04287 -3.04480 D21 0.06715 -0.00041 0.07908 -0.00970 0.06940 0.13655 D22 -0.03861 0.00028 -0.00396 0.00925 0.00528 -0.03333 D23 3.10530 0.00040 -0.00322 0.01081 0.00759 3.11289 D24 3.13301 -0.00003 -0.00174 -0.00113 -0.00287 3.13014 D25 -0.00627 0.00009 -0.00100 0.00044 -0.00056 -0.00683 D26 0.00504 -0.00082 -0.00278 -0.03034 -0.03309 -0.02805 D27 3.13916 -0.00044 -0.00267 -0.02791 -0.03056 3.10860 D28 -3.12264 -0.00065 -0.00005 -0.00528 -0.00535 -3.12800 D29 0.01148 -0.00026 0.00005 -0.00285 -0.00283 0.00865 Item Value Threshold Converged? Maximum Force 0.005345 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.656408 0.001800 NO RMS Displacement 0.144172 0.001200 NO Predicted change in Energy=-1.205157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061357 -0.115547 -0.225686 2 1 0 0.053364 -0.184851 0.856738 3 1 0 1.090082 -0.275636 -0.540529 4 6 0 -0.831148 -1.233410 -0.813588 5 1 0 -0.923517 -1.081159 -1.887903 6 1 0 -0.356594 -2.199299 -0.679375 7 6 0 -0.388817 1.253924 -0.666344 8 1 0 -0.507399 1.370162 -1.732798 9 6 0 -2.195544 -1.214493 -0.191475 10 1 0 -2.757036 -0.311858 -0.372511 11 6 0 -2.712437 -2.164646 0.563024 12 1 0 -2.188621 -3.077719 0.783861 13 1 0 -3.687575 -2.078255 1.004967 14 6 0 -0.616650 2.285203 0.123933 15 1 0 -0.525198 2.227751 1.193936 16 1 0 -0.911947 3.244393 -0.258722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084670 0.000000 3 H 1.087671 1.742234 0.000000 4 C 1.546548 2.161440 2.164028 0.000000 5 H 2.159942 3.048068 2.553206 1.088975 0.000000 6 H 2.173140 2.566264 2.410939 1.084507 1.741315 7 C 1.507411 2.141350 2.131320 2.530646 2.689000 8 H 2.191393 3.072168 2.584976 2.779991 2.491221 9 C 2.510470 2.686355 3.434913 1.499653 2.124547 10 H 2.829034 3.070102 3.850955 2.180103 2.500006 11 C 3.537627 3.414016 4.386950 2.510280 3.221991 12 H 3.854354 3.660667 4.511714 2.792140 3.567221 13 H 4.406952 4.195423 5.335166 3.489997 4.123460 14 C 2.519033 2.662158 3.148386 3.647683 3.933706 15 H 2.801860 2.503814 3.447382 4.012903 4.539303 16 H 3.498229 3.733067 4.059327 4.512773 4.622203 6 7 8 9 10 6 H 0.000000 7 C 3.453398 0.000000 8 H 3.724714 1.079304 0.000000 9 C 2.142341 3.095617 3.450501 0.000000 10 H 3.068993 2.854202 3.120968 1.078331 0.000000 11 C 2.663598 4.312444 4.756875 1.318801 2.076063 12 H 2.503797 4.909737 5.379937 2.103078 3.051275 13 H 3.734581 4.977801 5.431432 2.098503 2.425594 14 C 4.563298 1.319084 2.072845 3.852306 3.401828 15 H 4.810041 2.104182 3.049844 4.069210 3.726187 16 H 5.488091 2.098043 2.418533 4.640454 4.008019 11 12 13 14 15 11 C 0.000000 12 H 1.075572 0.000000 13 H 1.074091 1.815126 0.000000 14 C 4.938246 5.627390 5.408009 0.000000 15 H 4.947243 5.575226 5.345841 1.075440 0.000000 16 H 5.759750 6.533450 6.134460 1.074091 1.814759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619218 0.857846 0.499566 2 1 0 -0.454097 0.363911 1.451024 3 1 0 -0.979732 1.858623 0.726508 4 6 0 0.723921 0.960328 -0.260228 5 1 0 0.532407 1.337558 -1.263665 6 1 0 1.371432 1.684260 0.222273 7 6 0 -1.662794 0.119970 -0.299668 8 1 0 -1.809723 0.489582 -1.303010 9 6 0 1.391849 -0.379112 -0.353664 10 1 0 0.835828 -1.118334 -0.907911 11 6 0 2.538533 -0.709985 0.207474 12 1 0 3.124774 -0.013722 0.780531 13 1 0 2.951288 -1.698365 0.127415 14 6 0 -2.395843 -0.889204 0.129505 15 1 0 -2.288044 -1.307164 1.114522 16 1 0 -3.142823 -1.355405 -0.485596 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2563799 1.8660910 1.6390355 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2741342010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.691752497 A.U. after 13 cycles Convg = 0.6066D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002772174 0.000186583 0.004805092 2 1 -0.000843796 0.000315027 -0.000242597 3 1 -0.000941988 0.000482872 -0.002712067 4 6 0.002315194 -0.003729820 -0.005501177 5 1 0.000620667 0.000689773 0.000825871 6 1 -0.000571952 0.000172697 0.002824426 7 6 0.000456247 0.005352078 -0.000779566 8 1 0.000731127 0.000423291 0.001114649 9 6 -0.007180091 0.000539178 0.004250203 10 1 -0.000173206 -0.001895193 0.000959915 11 6 0.001533523 0.000115231 -0.000925107 12 1 0.001351600 0.000838083 -0.001386280 13 1 0.000029912 0.001536633 -0.001213629 14 6 -0.000946297 -0.001835718 0.000352294 15 1 0.001083038 -0.002101964 -0.000775546 16 1 -0.000236152 -0.001088751 -0.001596479 ------------------------------------------------------------------- Cartesian Forces: Max 0.007180091 RMS 0.002195232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005122610 RMS 0.001579282 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 5 6 Trust test= 1.10D+00 RLast= 6.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00143 0.00286 0.00331 0.01260 0.01396 Eigenvalues --- 0.02629 0.02681 0.02736 0.02792 0.03942 Eigenvalues --- 0.04037 0.04979 0.05335 0.09034 0.09411 Eigenvalues --- 0.11993 0.12788 0.13509 0.15994 0.16000 Eigenvalues --- 0.16006 0.16020 0.16118 0.20126 0.21889 Eigenvalues --- 0.22027 0.24064 0.27796 0.28399 0.30143 Eigenvalues --- 0.36499 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37237 0.37273 0.37543 Eigenvalues --- 0.53931 0.640381000.000001000.000001000.00000 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=-1.21072694D-03. Quartic linear search produced a step of 0.56871. Iteration 1 RMS(Cart)= 0.07408732 RMS(Int)= 0.00242857 Iteration 2 RMS(Cart)= 0.00362535 RMS(Int)= 0.00006672 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00006645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04973 -0.00026 -0.00267 -0.00290 -0.00557 2.04416 R2 2.05540 -0.00018 -0.00118 -0.00262 -0.00380 2.05160 R3 2.92255 0.00251 0.00690 0.01280 0.01970 2.94225 R4 2.84859 0.00085 -0.00330 0.00537 0.00207 2.85066 R5 2.05786 -0.00077 -0.00208 -0.00438 -0.00646 2.05140 R6 2.04942 -0.00005 -0.00225 -0.00208 -0.00433 2.04509 R7 2.83393 0.00475 0.00105 0.02082 0.02186 2.85580 R8 2.03959 -0.00114 -0.00079 -0.00463 -0.00542 2.03417 R9 2.49271 -0.00512 0.00348 -0.00585 -0.00237 2.49034 R10 2.03775 -0.00166 -0.00165 -0.00651 -0.00816 2.02959 R11 2.49217 -0.00495 0.00333 -0.00538 -0.00205 2.49013 R12 2.03254 -0.00034 -0.00094 -0.00179 -0.00273 2.02981 R13 2.02974 -0.00040 -0.00025 -0.00146 -0.00171 2.02802 R14 2.03229 -0.00057 -0.00141 -0.00258 -0.00399 2.02829 R15 2.02974 -0.00034 -0.00014 -0.00122 -0.00137 2.02837 A1 1.86130 0.00132 0.00454 0.02167 0.02624 1.88753 A2 1.90595 -0.00057 0.00083 -0.00194 -0.00112 1.90483 A3 1.92577 -0.00050 0.00183 -0.00143 0.00043 1.92620 A4 1.90646 -0.00069 0.00289 -0.00684 -0.00411 1.90235 A5 1.90875 -0.00088 -0.00602 -0.00992 -0.01602 1.89273 A6 1.95325 0.00132 -0.00361 -0.00053 -0.00422 1.94903 A7 1.89960 -0.00127 -0.00093 -0.00361 -0.00458 1.89503 A8 1.92217 -0.00080 0.00269 -0.00977 -0.00721 1.91496 A9 1.93717 0.00216 -0.00463 0.00622 0.00150 1.93867 A10 1.85847 0.00131 0.00299 0.01803 0.02110 1.87957 A11 1.90744 0.00014 0.00026 0.01160 0.01188 1.91932 A12 1.93693 -0.00158 -0.00007 -0.02155 -0.02168 1.91525 A13 2.00369 0.00178 0.00213 0.01302 0.01497 2.01866 A14 2.19779 -0.00283 -0.00245 -0.01706 -0.01968 2.17811 A15 2.08151 0.00106 0.00041 0.00458 0.00481 2.08633 A16 1.99836 0.00315 0.00410 0.02240 0.02638 2.02474 A17 2.19547 -0.00357 -0.00393 -0.02172 -0.02577 2.16970 A18 2.08868 0.00043 -0.00050 0.00053 -0.00009 2.08859 A19 2.13910 -0.00153 -0.00327 -0.01239 -0.01569 2.12341 A20 2.13327 -0.00115 -0.00223 -0.00958 -0.01183 2.12144 A21 2.01080 0.00268 0.00550 0.02202 0.02749 2.03829 A22 2.14079 -0.00193 -0.00314 -0.01601 -0.01915 2.12164 A23 2.13202 -0.00094 -0.00242 -0.00759 -0.01002 2.12201 A24 2.01036 0.00287 0.00555 0.02363 0.02917 2.03953 D1 3.01479 -0.00002 -0.00688 0.03620 0.02931 3.04410 D2 -1.23713 0.00037 -0.00231 0.05033 0.04800 -1.18913 D3 0.91491 -0.00071 -0.00370 0.02033 0.01663 0.93154 D4 -1.23895 0.00085 0.00061 0.05724 0.05785 -1.18110 D5 0.79232 0.00124 0.00518 0.07137 0.07654 0.86886 D6 2.94436 0.00016 0.00379 0.04137 0.04517 2.98953 D7 0.87733 0.00013 -0.00738 0.03972 0.03235 0.90969 D8 2.90860 0.00052 -0.00280 0.05385 0.05104 2.95964 D9 -1.22254 -0.00056 -0.00419 0.02385 0.01967 -1.20287 D10 -3.03483 0.00000 -0.14143 0.02448 -0.11693 3.13142 D11 0.12778 -0.00037 -0.14586 -0.00606 -0.15198 -0.02420 D12 1.20624 -0.00078 -0.14446 0.00488 -0.13947 1.06677 D13 -1.91433 -0.00115 -0.14889 -0.02567 -0.17451 -2.08884 D14 -0.90872 -0.00017 -0.14155 0.02063 -0.12095 -1.02967 D15 2.25389 -0.00054 -0.14598 -0.00992 -0.15599 2.09790 D16 1.09484 0.00006 0.02424 -0.05648 -0.03224 1.06261 D17 -2.00699 -0.00030 0.03932 -0.09262 -0.05338 -2.06037 D18 -1.00038 0.00020 0.02815 -0.06337 -0.03523 -1.03561 D19 2.18097 -0.00016 0.04324 -0.09952 -0.05637 2.12461 D20 -3.04480 -0.00056 0.02438 -0.07978 -0.05528 -3.10008 D21 0.13655 -0.00091 0.03947 -0.11593 -0.07642 0.06013 D22 -0.03333 0.00065 0.00300 0.04308 0.04604 0.01271 D23 3.11289 0.00055 0.00432 0.03368 0.03794 -3.13235 D24 3.13014 0.00026 -0.00163 0.01122 0.00963 3.13978 D25 -0.00683 0.00016 -0.00032 0.00181 0.00154 -0.00528 D26 -0.02805 0.00002 -0.01882 0.01931 0.00043 -0.02762 D27 3.10860 0.00048 -0.01738 0.03301 0.01557 3.12417 D28 -3.12800 -0.00040 -0.00304 -0.01897 -0.02195 3.13324 D29 0.00865 0.00006 -0.00161 -0.00527 -0.00682 0.00184 Item Value Threshold Converged? Maximum Force 0.005123 0.000450 NO RMS Force 0.001579 0.000300 NO Maximum Displacement 0.247983 0.001800 NO RMS Displacement 0.074681 0.001200 NO Predicted change in Energy=-9.352281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104955 -0.116302 -0.247537 2 1 0 0.124782 -0.175894 0.832362 3 1 0 1.112762 -0.285472 -0.614093 4 6 0 -0.830100 -1.230352 -0.803166 5 1 0 -0.922041 -1.100917 -1.877049 6 1 0 -0.386576 -2.201431 -0.625729 7 6 0 -0.339621 1.255792 -0.689462 8 1 0 -0.380447 1.412288 -1.753679 9 6 0 -2.194721 -1.166827 -0.156972 10 1 0 -2.744114 -0.255957 -0.305268 11 6 0 -2.717285 -2.132426 0.571675 12 1 0 -2.199392 -3.059262 0.734506 13 1 0 -3.685677 -2.033664 1.023546 14 6 0 -0.683360 2.233427 0.124633 15 1 0 -0.656425 2.112376 1.190772 16 1 0 -1.000421 3.189182 -0.247013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081724 0.000000 3 H 1.085659 1.755091 0.000000 4 C 1.556971 2.167633 2.168700 0.000000 5 H 2.163215 3.048346 2.529908 1.085555 0.000000 6 H 2.175407 2.547610 2.432909 1.082216 1.750330 7 C 1.508505 2.140408 2.119102 2.536614 2.702527 8 H 2.200152 3.076554 2.531940 2.844154 2.573858 9 C 2.529885 2.709396 3.453287 1.511223 2.140730 10 H 2.853074 3.087260 3.869332 2.204722 2.550373 11 C 3.563833 3.460248 4.414356 2.503077 3.206737 12 H 3.864640 3.704750 4.525814 2.753963 3.505276 13 H 4.434053 4.243519 5.363120 3.483749 4.113532 14 C 2.506227 2.637954 3.180663 3.588887 3.896350 15 H 2.759608 2.444366 3.483853 3.896124 4.450542 16 H 3.485410 3.708756 4.083321 4.457645 4.590001 6 7 8 9 10 6 H 0.000000 7 C 3.458129 0.000000 8 H 3.785667 1.076436 0.000000 9 C 2.135305 3.097422 3.534530 0.000000 10 H 3.073362 2.866107 3.235407 1.074015 0.000000 11 C 2.621211 4.327097 4.840773 1.317718 2.071445 12 H 2.423307 4.909799 5.430874 2.091904 3.039140 13 H 3.692198 4.995098 5.523777 2.089970 2.410919 14 C 4.507670 1.317831 2.072216 3.731654 3.260146 15 H 4.688435 2.090307 3.039091 3.864704 3.493648 16 H 5.438653 2.090554 2.410760 4.517663 3.861715 11 12 13 14 15 11 C 0.000000 12 H 1.074129 0.000000 13 H 1.073184 1.828781 0.000000 14 C 4.837083 5.539211 5.294338 0.000000 15 H 4.759072 5.416158 5.137507 1.073327 0.000000 16 H 5.651317 6.437699 6.008581 1.073367 1.828953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646884 0.896786 0.494934 2 1 0 -0.489104 0.432809 1.459277 3 1 0 -1.009097 1.906709 0.660799 4 6 0 0.709043 0.963484 -0.267414 5 1 0 0.524380 1.338153 -1.269388 6 1 0 1.372260 1.660930 0.227465 7 6 0 -1.689532 0.138368 -0.288184 8 1 0 -1.920832 0.534641 -1.261931 9 6 0 1.360656 -0.398234 -0.337547 10 1 0 0.802906 -1.161564 -0.847204 11 6 0 2.529794 -0.690629 0.195371 12 1 0 3.117838 0.049454 0.705502 13 1 0 2.944398 -1.678477 0.132255 14 6 0 -2.299815 -0.951678 0.131377 15 1 0 -2.092907 -1.375613 1.095481 16 1 0 -3.029417 -1.455619 -0.473473 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0356478 1.9202747 1.6607996 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5969077208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.692505580 A.U. after 11 cycles Convg = 0.7177D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393930 -0.000387608 -0.003134218 2 1 0.000447868 -0.000001579 0.001066318 3 1 0.000681223 -0.001860067 -0.000081770 4 6 -0.001013753 0.003469325 0.002111686 5 1 -0.000233943 -0.000181859 -0.000863308 6 1 0.000886364 -0.000911083 0.000536471 7 6 -0.002612425 0.001821483 0.002903259 8 1 0.000631802 -0.000377212 -0.000620315 9 6 0.000125831 -0.002925829 0.000214064 10 1 0.000566638 0.001209738 -0.000092345 11 6 0.000822816 0.001936949 -0.002320433 12 1 -0.000245254 -0.000436908 0.001031694 13 1 -0.000053124 -0.000730234 0.000327197 14 6 0.000695369 -0.001552424 -0.002641512 15 1 -0.000501608 0.000553430 0.000796689 16 1 0.000196126 0.000373877 0.000766524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469325 RMS 0.001362985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001874343 RMS 0.000708850 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 8.05D-01 RLast= 4.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00136 0.00285 0.00311 0.01277 0.01419 Eigenvalues --- 0.02681 0.02734 0.02751 0.02799 0.04060 Eigenvalues --- 0.04142 0.05273 0.05378 0.09046 0.09270 Eigenvalues --- 0.12571 0.13200 0.14717 0.16000 0.16000 Eigenvalues --- 0.16009 0.16041 0.16199 0.20048 0.21941 Eigenvalues --- 0.22162 0.24026 0.27833 0.29054 0.30308 Eigenvalues --- 0.36840 0.37201 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37239 0.37286 0.37511 Eigenvalues --- 0.53932 0.618481000.000001000.000001000.00000 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=-3.54219924D-04. Quartic linear search produced a step of -0.09359. Iteration 1 RMS(Cart)= 0.05648230 RMS(Int)= 0.00140431 Iteration 2 RMS(Cart)= 0.00188519 RMS(Int)= 0.00001783 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00001772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04416 0.00107 0.00052 0.00284 0.00336 2.04752 R2 2.05160 0.00095 0.00036 0.00273 0.00309 2.05469 R3 2.94225 -0.00187 -0.00184 -0.00370 -0.00555 2.93670 R4 2.85066 0.00086 -0.00019 0.00043 0.00024 2.85090 R5 2.05140 0.00085 0.00060 0.00232 0.00293 2.05433 R6 2.04509 0.00127 0.00041 0.00343 0.00384 2.04893 R7 2.85580 -0.00150 -0.00205 -0.00430 -0.00635 2.84945 R8 2.03417 0.00053 0.00051 0.00129 0.00180 2.03597 R9 2.49034 -0.00123 0.00022 -0.00396 -0.00374 2.48660 R10 2.02959 0.00075 0.00076 0.00130 0.00206 2.03165 R11 2.49013 -0.00130 0.00019 -0.00399 -0.00379 2.48633 R12 2.02981 0.00042 0.00026 0.00115 0.00141 2.03122 R13 2.02802 0.00012 0.00016 0.00033 0.00049 2.02851 R14 2.02829 0.00072 0.00037 0.00166 0.00203 2.03032 R15 2.02837 0.00001 0.00013 0.00012 0.00025 2.02862 A1 1.88753 -0.00014 -0.00246 -0.00190 -0.00440 1.88313 A2 1.90483 0.00023 0.00011 -0.00166 -0.00156 1.90326 A3 1.92620 -0.00039 -0.00004 -0.00177 -0.00181 1.92440 A4 1.90235 -0.00118 0.00038 -0.00904 -0.00868 1.89367 A5 1.89273 0.00137 0.00150 0.01364 0.01516 1.90789 A6 1.94903 0.00009 0.00039 0.00060 0.00100 1.95004 A7 1.89503 -0.00007 0.00043 0.00034 0.00076 1.89578 A8 1.91496 -0.00083 0.00068 -0.00647 -0.00579 1.90917 A9 1.93867 0.00139 -0.00014 0.00689 0.00676 1.94543 A10 1.87957 0.00023 -0.00197 0.00025 -0.00174 1.87783 A11 1.91932 -0.00064 -0.00111 -0.00023 -0.00135 1.91796 A12 1.91525 -0.00012 0.00203 -0.00100 0.00105 1.91630 A13 2.01866 -0.00118 -0.00140 -0.00756 -0.00900 2.00966 A14 2.17811 0.00106 0.00184 0.00559 0.00739 2.18550 A15 2.08633 0.00013 -0.00045 0.00217 0.00168 2.08801 A16 2.02474 -0.00119 -0.00247 -0.00649 -0.00896 2.01578 A17 2.16970 0.00053 0.00241 0.00221 0.00462 2.17432 A18 2.08859 0.00066 0.00001 0.00419 0.00420 2.09279 A19 2.12341 0.00069 0.00147 0.00390 0.00533 2.12875 A20 2.12144 0.00046 0.00111 0.00272 0.00379 2.12523 A21 2.03829 -0.00115 -0.00257 -0.00650 -0.00911 2.02918 A22 2.12164 0.00049 0.00179 0.00203 0.00382 2.12546 A23 2.12201 0.00058 0.00094 0.00373 0.00467 2.12668 A24 2.03953 -0.00107 -0.00273 -0.00578 -0.00851 2.03102 D1 3.04410 0.00031 -0.00274 0.03471 0.03196 3.07606 D2 -1.18913 0.00008 -0.00449 0.03154 0.02705 -1.16208 D3 0.93154 0.00028 -0.00156 0.03047 0.02890 0.96044 D4 -1.18110 -0.00041 -0.00541 0.02627 0.02087 -1.16023 D5 0.86886 -0.00064 -0.00716 0.02310 0.01596 0.88482 D6 2.98953 -0.00044 -0.00423 0.02203 0.01781 3.00734 D7 0.90969 0.00058 -0.00303 0.03769 0.03465 0.94434 D8 2.95964 0.00035 -0.00478 0.03452 0.02974 2.98939 D9 -1.20287 0.00055 -0.00184 0.03345 0.03159 -1.17128 D10 3.13142 -0.00024 0.01094 -0.12826 -0.11729 3.01413 D11 -0.02420 0.00009 0.01422 -0.11101 -0.09680 -0.12100 D12 1.06677 -0.00067 0.01305 -0.13313 -0.12005 0.94672 D13 -2.08884 -0.00034 0.01633 -0.11588 -0.09956 -2.18840 D14 -1.02967 -0.00016 0.01132 -0.13119 -0.11986 -1.14953 D15 2.09790 0.00017 0.01460 -0.11394 -0.09937 1.99853 D16 1.06261 0.00005 0.00302 -0.00692 -0.00390 1.05871 D17 -2.06037 0.00015 0.00500 -0.00111 0.00388 -2.05648 D18 -1.03561 -0.00034 0.00330 -0.01164 -0.00833 -1.04394 D19 2.12461 -0.00023 0.00528 -0.00582 -0.00055 2.12406 D20 -3.10008 -0.00017 0.00517 -0.01120 -0.00603 -3.10610 D21 0.06013 -0.00006 0.00715 -0.00539 0.00176 0.06189 D22 0.01271 -0.00042 -0.00431 -0.00972 -0.01406 -0.00135 D23 -3.13235 -0.00044 -0.00355 -0.01381 -0.01739 3.13345 D24 3.13978 -0.00008 -0.00090 0.00808 0.00721 -3.13620 D25 -0.00528 -0.00011 -0.00014 0.00399 0.00387 -0.00141 D26 -0.02762 0.00043 -0.00004 0.01505 0.01500 -0.01262 D27 3.12417 -0.00004 -0.00146 -0.00091 -0.00237 3.12180 D28 3.13324 0.00056 0.00205 0.02117 0.02323 -3.12672 D29 0.00184 0.00009 0.00064 0.00521 0.00586 0.00770 Item Value Threshold Converged? Maximum Force 0.001874 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.248224 0.001800 NO RMS Displacement 0.056389 0.001200 NO Predicted change in Energy=-2.015626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127419 -0.125358 -0.274271 2 1 0 0.179241 -0.194738 0.805763 3 1 0 1.123436 -0.310413 -0.669129 4 6 0 -0.827559 -1.228988 -0.808170 5 1 0 -0.926856 -1.111236 -1.884306 6 1 0 -0.389701 -2.203678 -0.624184 7 6 0 -0.325244 1.252981 -0.688091 8 1 0 -0.286750 1.448827 -1.746829 9 6 0 -2.184530 -1.147357 -0.155770 10 1 0 -2.717659 -0.226623 -0.310279 11 6 0 -2.714350 -2.095548 0.586736 12 1 0 -2.204795 -3.023240 0.774080 13 1 0 -3.678464 -1.982221 1.044909 14 6 0 -0.740257 2.193796 0.132945 15 1 0 -0.787780 2.037524 1.194858 16 1 0 -1.043834 3.160830 -0.220737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083500 0.000000 3 H 1.087294 1.755047 0.000000 4 C 1.554037 2.165202 2.160901 0.000000 5 H 2.162328 3.049572 2.514293 1.087104 0.000000 6 H 2.170084 2.530669 2.424057 1.084247 1.752105 7 C 1.508632 2.140559 2.131487 2.535135 2.717056 8 H 2.194999 3.071510 2.498997 2.888641 2.642453 9 C 2.530540 2.723866 3.450602 1.507865 2.137963 10 H 2.847107 3.104609 3.858731 2.196613 2.543045 11 C 3.563515 3.468995 4.415032 2.501334 3.204693 12 H 3.864709 3.699331 4.529834 2.760368 3.515097 13 H 4.435416 4.258424 5.365734 3.482659 4.112209 14 C 2.509415 2.646366 3.223002 3.550883 3.876514 15 H 2.770196 2.463639 3.555278 3.831945 4.406278 16 H 3.489088 3.716107 4.116752 4.434225 4.586033 6 7 8 9 10 6 H 0.000000 7 C 3.457851 0.000000 8 H 3.822528 1.077387 0.000000 9 C 2.134628 3.082521 3.587926 0.000000 10 H 3.070289 2.838243 3.283311 1.075105 0.000000 11 C 2.623360 4.306468 4.888903 1.315709 2.073048 12 H 2.433391 4.894560 5.480261 2.093792 3.043013 13 H 3.694709 4.971308 5.574012 2.090565 2.416982 14 C 4.475926 1.315853 2.072245 3.651382 3.156738 15 H 4.631973 2.091636 3.041565 3.730761 3.334102 16 H 5.419281 2.091573 2.415179 4.457117 3.779491 11 12 13 14 15 11 C 0.000000 12 H 1.074875 0.000000 13 H 1.073443 1.824491 0.000000 14 C 4.743569 5.456499 5.186893 0.000000 15 H 4.600410 5.272221 4.953472 1.074401 0.000000 16 H 5.574240 6.370260 5.915582 1.073501 1.825182 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655517 0.924700 0.490664 2 1 0 -0.495887 0.486977 1.468872 3 1 0 -1.007436 1.943448 0.633887 4 6 0 0.698539 0.973181 -0.270396 5 1 0 0.519374 1.350995 -1.273866 6 1 0 1.366257 1.667755 0.226909 7 6 0 -1.695670 0.139711 -0.269495 8 1 0 -2.006021 0.576337 -1.204270 9 6 0 1.340223 -0.389442 -0.342215 10 1 0 0.767914 -1.144251 -0.850719 11 6 0 2.503934 -0.695787 0.189782 12 1 0 3.097173 0.029113 0.716985 13 1 0 2.910824 -1.687110 0.126544 14 6 0 -2.229749 -0.995470 0.127483 15 1 0 -1.949411 -1.458753 1.055448 16 1 0 -2.973340 -1.505867 -0.454731 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8304897 1.9742430 1.6844506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0658792015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.692596944 A.U. after 11 cycles Convg = 0.3051D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435070 -0.000713666 0.000546322 2 1 -0.000001709 -0.000084253 0.000100712 3 1 -0.000518118 0.000533636 0.000103171 4 6 0.000192429 0.000145347 -0.000113905 5 1 -0.000177609 -0.000144214 0.000097097 6 1 0.000159996 0.000008870 0.000081361 7 6 0.002110589 0.000299222 -0.001488466 8 1 -0.000598340 -0.000016816 0.000013328 9 6 -0.000025181 0.000709706 -0.000335650 10 1 -0.000114333 -0.000256442 -0.000117016 11 6 0.000015432 -0.000451489 0.000823247 12 1 -0.000190961 -0.000143299 -0.000323687 13 1 -0.000115437 -0.000109902 -0.000122791 14 6 -0.000020581 0.000387249 0.000698703 15 1 0.000091466 0.000024152 0.000092389 16 1 -0.000372571 -0.000188101 -0.000054815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110589 RMS 0.000489224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001145761 RMS 0.000338496 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 4.53D-01 RLast= 2.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00195 0.00290 0.00324 0.01309 0.01522 Eigenvalues --- 0.02671 0.02724 0.02780 0.02974 0.04031 Eigenvalues --- 0.04297 0.05157 0.05395 0.09040 0.09291 Eigenvalues --- 0.12544 0.12783 0.14158 0.15991 0.16000 Eigenvalues --- 0.16012 0.16019 0.16085 0.20463 0.21626 Eigenvalues --- 0.22207 0.23747 0.27843 0.28753 0.30778 Eigenvalues --- 0.36461 0.37169 0.37224 0.37230 0.37230 Eigenvalues --- 0.37232 0.37235 0.37240 0.37427 0.37514 Eigenvalues --- 0.53935 0.622081000.000001000.000001000.00000 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=-5.98402764D-05. Quartic linear search produced a step of -0.33765. Iteration 1 RMS(Cart)= 0.03915532 RMS(Int)= 0.00059635 Iteration 2 RMS(Cart)= 0.00078331 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04752 0.00011 -0.00113 0.00154 0.00041 2.04793 R2 2.05469 -0.00060 -0.00104 -0.00001 -0.00105 2.05363 R3 2.93670 0.00033 0.00187 -0.00274 -0.00087 2.93584 R4 2.85090 0.00030 -0.00008 0.00294 0.00286 2.85376 R5 2.05433 -0.00010 -0.00099 0.00087 -0.00012 2.05421 R6 2.04893 0.00007 -0.00130 0.00166 0.00037 2.04930 R7 2.84945 0.00034 0.00214 -0.00165 0.00049 2.84994 R8 2.03597 -0.00004 -0.00061 0.00057 -0.00004 2.03593 R9 2.48660 0.00071 0.00126 0.00033 0.00160 2.48820 R10 2.03165 -0.00015 -0.00070 0.00078 0.00009 2.03174 R11 2.48633 0.00084 0.00128 0.00042 0.00170 2.48803 R12 2.03122 -0.00002 -0.00048 0.00045 -0.00003 2.03119 R13 2.02851 0.00004 -0.00016 0.00025 0.00008 2.02859 R14 2.03032 0.00008 -0.00069 0.00109 0.00040 2.03073 R15 2.02862 -0.00005 -0.00009 -0.00006 -0.00015 2.02848 A1 1.88313 0.00013 0.00149 -0.00254 -0.00104 1.88209 A2 1.90326 -0.00015 0.00053 0.00076 0.00129 1.90455 A3 1.92440 -0.00004 0.00061 0.00022 0.00082 1.92522 A4 1.89367 -0.00010 0.00293 -0.00472 -0.00178 1.89189 A5 1.90789 -0.00067 -0.00512 0.00226 -0.00286 1.90503 A6 1.95004 0.00080 -0.00034 0.00372 0.00338 1.95341 A7 1.89578 -0.00016 -0.00026 0.00120 0.00094 1.89673 A8 1.90917 -0.00044 0.00195 -0.00381 -0.00185 1.90732 A9 1.94543 0.00115 -0.00228 0.00737 0.00508 1.95051 A10 1.87783 0.00015 0.00059 -0.00116 -0.00057 1.87726 A11 1.91796 -0.00043 0.00046 -0.00288 -0.00242 1.91554 A12 1.91630 -0.00031 -0.00035 -0.00101 -0.00136 1.91494 A13 2.00966 0.00057 0.00304 -0.00063 0.00240 2.01206 A14 2.18550 -0.00073 -0.00250 -0.00006 -0.00256 2.18294 A15 2.08801 0.00017 -0.00057 0.00073 0.00016 2.08816 A16 2.01578 0.00025 0.00303 -0.00239 0.00063 2.01641 A17 2.17432 -0.00029 -0.00156 0.00049 -0.00107 2.17325 A18 2.09279 0.00004 -0.00142 0.00198 0.00056 2.09335 A19 2.12875 -0.00001 -0.00180 0.00206 0.00026 2.12901 A20 2.12523 0.00005 -0.00128 0.00166 0.00038 2.12561 A21 2.02918 -0.00004 0.00307 -0.00370 -0.00062 2.02856 A22 2.12546 0.00003 -0.00129 0.00180 0.00051 2.12597 A23 2.12668 -0.00004 -0.00158 0.00156 -0.00002 2.12666 A24 2.03102 0.00002 0.00287 -0.00333 -0.00047 2.03056 D1 3.07606 0.00014 -0.01079 0.00735 -0.00343 3.07263 D2 -1.16208 -0.00001 -0.00913 0.00451 -0.00462 -1.16670 D3 0.96044 0.00006 -0.00976 0.00549 -0.00426 0.95617 D4 -1.16023 0.00016 -0.00705 0.00209 -0.00496 -1.16519 D5 0.88482 0.00001 -0.00539 -0.00075 -0.00615 0.87867 D6 3.00734 0.00008 -0.00601 0.00023 -0.00579 3.00155 D7 0.94434 -0.00023 -0.01170 0.00411 -0.00759 0.93675 D8 2.98939 -0.00038 -0.01004 0.00126 -0.00878 2.98061 D9 -1.17128 -0.00031 -0.01067 0.00224 -0.00842 -1.17970 D10 3.01413 0.00016 0.03960 0.01982 0.05942 3.07354 D11 -0.12100 -0.00023 0.03269 0.01354 0.04623 -0.07477 D12 0.94672 0.00043 0.04053 0.02142 0.06194 1.00867 D13 -2.18840 0.00004 0.03362 0.01514 0.04875 -2.13965 D14 -1.14953 0.00049 0.04047 0.02345 0.06392 -1.08560 D15 1.99853 0.00010 0.03355 0.01717 0.05073 2.04927 D16 1.05871 0.00010 0.00132 -0.03009 -0.02877 1.02993 D17 -2.05648 -0.00009 -0.00131 -0.03370 -0.03501 -2.09149 D18 -1.04394 -0.00016 0.00281 -0.03446 -0.03164 -1.07558 D19 2.12406 -0.00035 0.00019 -0.03807 -0.03788 2.08618 D20 -3.10610 0.00010 0.00203 -0.03070 -0.02867 -3.13478 D21 0.06189 -0.00009 -0.00059 -0.03431 -0.03491 0.02698 D22 -0.00135 0.00029 0.00475 -0.00010 0.00465 0.00330 D23 3.13345 0.00056 0.00587 0.00656 0.01244 -3.13730 D24 -3.13620 -0.00012 -0.00243 -0.00664 -0.00908 3.13790 D25 -0.00141 0.00016 -0.00131 0.00003 -0.00128 -0.00270 D26 -0.01262 -0.00024 -0.00506 0.00247 -0.00258 -0.01520 D27 3.12180 0.00027 0.00080 0.00565 0.00646 3.12825 D28 -3.12672 -0.00045 -0.00784 -0.00123 -0.00908 -3.13579 D29 0.00770 0.00006 -0.00198 0.00195 -0.00004 0.00766 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.151813 0.001800 NO RMS Displacement 0.039142 0.001200 NO Predicted change in Energy=-6.283471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118449 -0.115384 -0.263143 2 1 0 0.167219 -0.175089 0.817829 3 1 0 1.116260 -0.300071 -0.652063 4 6 0 -0.827747 -1.228249 -0.792148 5 1 0 -0.926795 -1.118027 -1.869040 6 1 0 -0.381220 -2.198074 -0.602236 7 6 0 -0.333731 1.260109 -0.692192 8 1 0 -0.347388 1.428912 -1.756165 9 6 0 -2.188422 -1.159135 -0.145444 10 1 0 -2.719908 -0.234543 -0.281839 11 6 0 -2.725713 -2.126942 0.567384 12 1 0 -2.221408 -3.062267 0.729159 13 1 0 -3.694457 -2.026002 1.018734 14 6 0 -0.704425 2.223782 0.124884 15 1 0 -0.707444 2.092251 1.191413 16 1 0 -1.020952 3.183287 -0.237607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083718 0.000000 3 H 1.086737 1.754105 0.000000 4 C 1.553577 2.165902 2.158773 0.000000 5 H 2.162576 3.050453 2.514788 1.087040 0.000000 6 H 2.168467 2.531766 2.418128 1.084441 1.751841 7 C 1.510143 2.142641 2.130317 2.538892 2.718865 8 H 2.197946 3.076213 2.520057 2.867155 2.614450 9 C 2.534743 2.728606 3.451895 1.508125 2.136393 10 H 2.840918 3.090034 3.854549 2.197303 2.552451 11 C 3.581256 3.498786 4.425524 2.501649 3.192206 12 H 3.891492 3.748226 4.547255 2.760487 3.493813 13 H 4.453304 4.287049 5.377118 3.483350 4.101660 14 C 2.509857 2.644715 3.207550 3.573888 3.897803 15 H 2.769744 2.458745 3.528102 3.869717 4.440762 16 H 3.490002 3.715425 4.107704 4.450449 4.601276 6 7 8 9 10 6 H 0.000000 7 C 3.459679 0.000000 8 H 3.806274 1.077367 0.000000 9 C 2.134017 3.097024 3.561154 0.000000 10 H 3.070434 2.845385 3.251088 1.075152 0.000000 11 C 2.621014 4.333616 4.868204 1.316607 2.074220 12 H 2.430171 4.926104 5.464382 2.094738 3.044116 13 H 3.692518 5.002027 5.553320 2.091628 2.418793 14 C 4.492880 1.316697 2.073075 3.703978 3.204833 15 H 4.661596 2.092866 3.042676 3.814708 3.410931 16 H 5.431505 2.092255 2.416100 4.497567 3.817063 11 12 13 14 15 11 C 0.000000 12 H 1.074861 0.000000 13 H 1.073486 1.824164 0.000000 14 C 4.817697 5.532512 5.272563 0.000000 15 H 4.718518 5.392107 5.090390 1.074614 0.000000 16 H 5.634958 6.432936 5.988548 1.073424 1.825033 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656544 0.915159 0.483885 2 1 0 -0.508753 0.478371 1.464608 3 1 0 -1.005708 1.934852 0.622835 4 6 0 0.704735 0.960561 -0.263417 5 1 0 0.536731 1.334094 -1.270345 6 1 0 1.365645 1.658645 0.238467 7 6 0 -1.696418 0.135973 -0.285571 8 1 0 -1.954417 0.540924 -1.250025 9 6 0 1.353723 -0.399345 -0.325947 10 1 0 0.778185 -1.165505 -0.813499 11 6 0 2.531949 -0.687986 0.185840 12 1 0 3.132428 0.050834 0.684733 13 1 0 2.947680 -1.675914 0.126360 14 6 0 -2.277264 -0.968927 0.133362 15 1 0 -2.043813 -1.404910 1.087414 16 1 0 -3.009055 -1.483990 -0.459454 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9853557 1.9318010 1.6613382 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6397787754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.692656639 A.U. after 11 cycles Convg = 0.1642D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167169 0.000110102 0.000076994 2 1 -0.000037624 0.000138193 -0.000049740 3 1 -0.000017854 0.000229572 -0.000089934 4 6 0.000076877 -0.000024584 -0.000007110 5 1 0.000040363 -0.000000181 -0.000058835 6 1 0.000034779 0.000065158 -0.000061214 7 6 0.000038392 -0.000249185 0.000096185 8 1 0.000115417 -0.000007097 0.000068252 9 6 -0.000142575 -0.000101939 0.000450367 10 1 -0.000057545 -0.000087321 0.000061556 11 6 0.000021920 0.000223945 -0.000258516 12 1 0.000064552 0.000079254 -0.000023874 13 1 -0.000026214 0.000031926 -0.000057564 14 6 -0.000210019 -0.000433901 0.000025951 15 1 0.000174551 -0.000004254 -0.000113622 16 1 0.000092147 0.000030311 -0.000058894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450367 RMS 0.000137909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000673014 RMS 0.000139459 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 9.50D-01 RLast= 1.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00192 0.00262 0.00324 0.01328 0.01500 Eigenvalues --- 0.02709 0.02718 0.02770 0.03042 0.04014 Eigenvalues --- 0.04302 0.05214 0.05399 0.09181 0.09374 Eigenvalues --- 0.12610 0.12995 0.14518 0.15979 0.16000 Eigenvalues --- 0.16013 0.16047 0.16129 0.20224 0.21483 Eigenvalues --- 0.22230 0.23796 0.27943 0.29347 0.32199 Eigenvalues --- 0.36610 0.37207 0.37223 0.37230 0.37232 Eigenvalues --- 0.37233 0.37238 0.37260 0.37430 0.37510 Eigenvalues --- 0.53943 0.625721000.000001000.000001000.00000 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=-9.38258283D-06. Quartic linear search produced a step of -0.03650. Iteration 1 RMS(Cart)= 0.00705601 RMS(Int)= 0.00002556 Iteration 2 RMS(Cart)= 0.00004618 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04793 -0.00006 -0.00002 -0.00013 -0.00015 2.04778 R2 2.05363 -0.00002 0.00004 -0.00025 -0.00021 2.05343 R3 2.93584 -0.00016 0.00003 -0.00058 -0.00055 2.93529 R4 2.85376 -0.00067 -0.00010 -0.00166 -0.00176 2.85200 R5 2.05421 0.00005 0.00000 0.00008 0.00008 2.05429 R6 2.04930 -0.00005 -0.00001 -0.00008 -0.00010 2.04920 R7 2.84994 0.00021 -0.00002 0.00064 0.00062 2.85056 R8 2.03593 -0.00007 0.00000 -0.00021 -0.00021 2.03572 R9 2.48820 -0.00041 -0.00006 -0.00025 -0.00031 2.48789 R10 2.03174 -0.00005 0.00000 -0.00016 -0.00016 2.03158 R11 2.48803 -0.00045 -0.00006 -0.00033 -0.00039 2.48764 R12 2.03119 -0.00004 0.00000 -0.00013 -0.00013 2.03106 R13 2.02859 0.00000 0.00000 0.00002 0.00002 2.02861 R14 2.03073 -0.00011 -0.00001 -0.00022 -0.00024 2.03049 R15 2.02848 0.00002 0.00001 0.00002 0.00003 2.02850 A1 1.88209 0.00001 0.00004 0.00085 0.00089 1.88298 A2 1.90455 0.00011 -0.00005 0.00117 0.00112 1.90567 A3 1.92522 0.00000 -0.00003 -0.00046 -0.00049 1.92472 A4 1.89189 0.00020 0.00006 0.00092 0.00099 1.89288 A5 1.90503 -0.00011 0.00010 -0.00166 -0.00156 1.90347 A6 1.95341 -0.00019 -0.00012 -0.00073 -0.00086 1.95255 A7 1.89673 -0.00003 -0.00003 -0.00051 -0.00055 1.89618 A8 1.90732 0.00002 0.00007 -0.00003 0.00004 1.90735 A9 1.95051 -0.00008 -0.00019 0.00064 0.00045 1.95096 A10 1.87726 -0.00003 0.00002 -0.00031 -0.00028 1.87698 A11 1.91554 0.00005 0.00009 -0.00035 -0.00026 1.91528 A12 1.91494 0.00007 0.00005 0.00052 0.00056 1.91550 A13 2.01206 0.00008 -0.00009 0.00060 0.00051 2.01258 A14 2.18294 -0.00023 0.00009 -0.00136 -0.00127 2.18167 A15 2.08816 0.00015 -0.00001 0.00077 0.00076 2.08893 A16 2.01641 0.00010 -0.00002 0.00068 0.00065 2.01706 A17 2.17325 0.00003 0.00004 -0.00018 -0.00015 2.17310 A18 2.09335 -0.00012 -0.00002 -0.00040 -0.00042 2.09292 A19 2.12901 -0.00008 -0.00001 -0.00045 -0.00046 2.12855 A20 2.12561 -0.00001 -0.00001 -0.00001 -0.00002 2.12559 A21 2.02856 0.00010 0.00002 0.00046 0.00048 2.02904 A22 2.12597 -0.00006 -0.00002 -0.00035 -0.00038 2.12559 A23 2.12666 -0.00003 0.00000 -0.00013 -0.00014 2.12652 A24 2.03056 0.00009 0.00002 0.00049 0.00050 2.03106 D1 3.07263 -0.00007 0.00013 -0.00238 -0.00225 3.07037 D2 -1.16670 -0.00011 0.00017 -0.00305 -0.00288 -1.16959 D3 0.95617 -0.00006 0.00016 -0.00201 -0.00185 0.95432 D4 -1.16519 0.00011 0.00018 -0.00020 -0.00002 -1.16520 D5 0.87867 0.00007 0.00022 -0.00087 -0.00065 0.87802 D6 3.00155 0.00013 0.00021 0.00017 0.00039 3.00193 D7 0.93675 -0.00002 0.00028 -0.00212 -0.00184 0.93491 D8 2.98061 -0.00006 0.00032 -0.00279 -0.00247 2.97814 D9 -1.17970 -0.00001 0.00031 -0.00174 -0.00144 -1.18114 D10 3.07354 -0.00006 -0.00217 -0.00209 -0.00426 3.06928 D11 -0.07477 -0.00002 -0.00169 -0.00018 -0.00186 -0.07664 D12 1.00867 0.00000 -0.00226 -0.00184 -0.00410 1.00456 D13 -2.13965 0.00004 -0.00178 0.00007 -0.00171 -2.14136 D14 -1.08560 -0.00005 -0.00233 -0.00143 -0.00376 -1.08936 D15 2.04927 -0.00001 -0.00185 0.00049 -0.00136 2.04790 D16 1.02993 -0.00003 0.00105 -0.01110 -0.01005 1.01988 D17 -2.09149 -0.00009 0.00128 -0.01648 -0.01521 -2.10670 D18 -1.07558 0.00004 0.00116 -0.01064 -0.00948 -1.08507 D19 2.08618 -0.00003 0.00138 -0.01602 -0.01464 2.07154 D20 -3.13478 0.00000 0.00105 -0.01037 -0.00932 3.13909 D21 0.02698 -0.00007 0.00127 -0.01575 -0.01448 0.01251 D22 0.00330 0.00012 -0.00017 0.00358 0.00341 0.00671 D23 -3.13730 -0.00010 -0.00045 -0.00326 -0.00371 -3.14101 D24 3.13790 0.00016 0.00033 0.00557 0.00590 -3.13939 D25 -0.00270 -0.00006 0.00005 -0.00127 -0.00122 -0.00392 D26 -0.01520 0.00007 0.00009 0.00390 0.00399 -0.01121 D27 3.12825 0.00008 -0.00024 0.00463 0.00439 3.13265 D28 -3.13579 0.00000 0.00033 -0.00172 -0.00138 -3.13718 D29 0.00766 0.00000 0.00000 -0.00098 -0.00098 0.00668 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.030367 0.001800 NO RMS Displacement 0.007047 0.001200 NO Predicted change in Energy=-4.786577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119344 -0.113436 -0.262509 2 1 0 0.170042 -0.169380 0.818497 3 1 0 1.116452 -0.297244 -0.653339 4 6 0 -0.827563 -1.227210 -0.787470 5 1 0 -0.929221 -1.117898 -1.864255 6 1 0 -0.379810 -2.196530 -0.598164 7 6 0 -0.333972 1.259728 -0.694530 8 1 0 -0.345995 1.427192 -1.758624 9 6 0 -2.187188 -1.158128 -0.137799 10 1 0 -2.716014 -0.230909 -0.265770 11 6 0 -2.728897 -2.131477 0.563667 12 1 0 -2.227833 -3.070080 0.715776 13 1 0 -3.698096 -2.032038 1.014396 14 6 0 -0.705088 2.223907 0.121491 15 1 0 -0.704234 2.094344 1.188138 16 1 0 -1.019607 3.183717 -0.241979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083640 0.000000 3 H 1.086626 1.754520 0.000000 4 C 1.553289 2.166413 2.159171 0.000000 5 H 2.161949 3.050446 2.514870 1.087083 0.000000 6 H 2.168201 2.533495 2.418497 1.084390 1.751652 7 C 1.509211 2.141409 2.128283 2.537150 2.715821 8 H 2.197370 3.075205 2.516761 2.867210 2.613196 9 C 2.535158 2.729223 3.452672 1.508452 2.136528 10 H 2.837792 3.083624 3.852584 2.197961 2.556273 11 C 3.587134 3.509787 4.430826 2.501668 3.187629 12 H 3.899747 3.764893 4.554925 2.759833 3.486254 13 H 4.459189 4.297715 5.382445 3.483451 4.097432 14 C 2.508051 2.641873 3.205397 3.570912 3.893724 15 H 2.767120 2.454678 3.525001 3.866647 4.436916 16 H 3.488388 3.712564 4.104760 4.448675 4.598243 6 7 8 9 10 6 H 0.000000 7 C 3.457905 0.000000 8 H 3.805150 1.077257 0.000000 9 C 2.134674 3.096835 3.563839 0.000000 10 H 3.071156 2.842526 3.254981 1.075066 0.000000 11 C 2.621506 4.338086 4.871897 1.316400 2.073714 12 H 2.429963 4.931827 5.467122 2.094231 3.043459 13 H 3.693025 5.007342 5.558101 2.091438 2.418134 14 C 4.490431 1.316533 2.073290 3.701623 3.196860 15 H 4.659155 2.092395 3.042504 3.812589 3.401163 16 H 5.429849 2.092040 2.416474 4.497301 3.812877 11 12 13 14 15 11 C 0.000000 12 H 1.074792 0.000000 13 H 1.073495 1.824385 0.000000 14 C 4.822933 5.540598 5.279056 0.000000 15 H 4.727239 5.405161 5.101022 1.074488 0.000000 16 H 5.641101 6.441047 5.996405 1.073437 1.825219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659353 0.915675 0.482165 2 1 0 -0.515050 0.481282 1.464385 3 1 0 -1.009922 1.935394 0.616444 4 6 0 0.703188 0.958201 -0.262402 5 1 0 0.536552 1.327349 -1.271219 6 1 0 1.362647 1.659099 0.237355 7 6 0 -1.696650 0.135237 -0.287673 8 1 0 -1.954934 0.539357 -1.252277 9 6 0 1.353089 -0.401912 -0.318500 10 1 0 0.775355 -1.172899 -0.795543 11 6 0 2.537410 -0.683805 0.182330 12 1 0 3.140819 0.060328 0.669507 13 1 0 2.955360 -1.670919 0.124742 14 6 0 -2.276828 -0.969083 0.133193 15 1 0 -2.046211 -1.400407 1.089906 16 1 0 -3.009750 -1.484453 -0.457981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0087364 1.9295908 1.6595767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6569233667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.692660574 A.U. after 10 cycles Convg = 0.3397D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114771 0.000000926 -0.000046763 2 1 0.000010066 -0.000005773 -0.000017476 3 1 0.000059717 -0.000018355 -0.000008874 4 6 0.000107962 0.000016929 0.000126176 5 1 -0.000016138 -0.000004340 -0.000045058 6 1 -0.000059262 -0.000012938 -0.000026964 7 6 0.000043502 0.000081829 0.000153349 8 1 -0.000059789 -0.000015597 0.000009285 9 6 -0.000076546 -0.000188256 -0.000035887 10 1 0.000042360 0.000034811 0.000052269 11 6 -0.000002400 0.000078266 -0.000077368 12 1 0.000021717 0.000003758 0.000022423 13 1 0.000018034 0.000027630 0.000009160 14 6 0.000203159 0.000061142 -0.000080243 15 1 -0.000093418 -0.000048464 -0.000029413 16 1 -0.000084192 -0.000011566 -0.000004615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203159 RMS 0.000068253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120846 RMS 0.000040264 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 8.22D-01 RLast= 3.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00181 0.00231 0.00326 0.01451 0.01473 Eigenvalues --- 0.02692 0.02731 0.02976 0.03539 0.03986 Eigenvalues --- 0.04327 0.05202 0.05439 0.09310 0.09352 Eigenvalues --- 0.12617 0.13023 0.14408 0.15976 0.16000 Eigenvalues --- 0.16008 0.16084 0.16161 0.21013 0.21341 Eigenvalues --- 0.22521 0.23885 0.27964 0.29447 0.32201 Eigenvalues --- 0.36600 0.37201 0.37217 0.37226 0.37230 Eigenvalues --- 0.37235 0.37237 0.37245 0.37512 0.37538 Eigenvalues --- 0.53939 0.609871000.000001000.000001000.00000 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=-1.45106598D-06. Quartic linear search produced a step of -0.15009. Iteration 1 RMS(Cart)= 0.00279074 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04778 -0.00002 0.00002 -0.00007 -0.00005 2.04773 R2 2.05343 0.00006 0.00003 0.00007 0.00010 2.05353 R3 2.93529 0.00000 0.00008 -0.00019 -0.00011 2.93518 R4 2.85200 0.00004 0.00026 -0.00044 -0.00018 2.85182 R5 2.05429 0.00005 -0.00001 0.00015 0.00014 2.05443 R6 2.04920 -0.00002 0.00001 -0.00005 -0.00004 2.04916 R7 2.85056 -0.00002 -0.00009 0.00007 -0.00002 2.85054 R8 2.03572 -0.00001 0.00003 -0.00008 -0.00005 2.03567 R9 2.48789 -0.00008 0.00005 -0.00022 -0.00017 2.48771 R10 2.03158 0.00000 0.00002 -0.00003 -0.00001 2.03157 R11 2.48764 -0.00012 0.00006 -0.00031 -0.00025 2.48738 R12 2.03106 0.00001 0.00002 -0.00001 0.00001 2.03107 R13 2.02861 -0.00001 0.00000 -0.00001 -0.00001 2.02860 R14 2.03049 -0.00002 0.00004 -0.00012 -0.00008 2.03040 R15 2.02850 0.00002 0.00000 0.00005 0.00004 2.02855 A1 1.88298 -0.00001 -0.00013 0.00012 -0.00001 1.88297 A2 1.90567 -0.00001 -0.00017 0.00027 0.00010 1.90577 A3 1.92472 0.00000 0.00007 -0.00016 -0.00008 1.92464 A4 1.89288 0.00000 -0.00015 0.00035 0.00021 1.89309 A5 1.90347 0.00001 0.00023 -0.00032 -0.00009 1.90338 A6 1.95255 0.00000 0.00013 -0.00025 -0.00012 1.95244 A7 1.89618 0.00000 0.00008 -0.00025 -0.00017 1.89601 A8 1.90735 0.00008 -0.00001 0.00068 0.00068 1.90803 A9 1.95096 -0.00005 -0.00007 -0.00001 -0.00008 1.95088 A10 1.87698 -0.00002 0.00004 -0.00024 -0.00019 1.87678 A11 1.91528 0.00001 0.00004 -0.00032 -0.00028 1.91500 A12 1.91550 -0.00002 -0.00008 0.00013 0.00004 1.91555 A13 2.01258 -0.00005 -0.00008 -0.00005 -0.00013 2.01245 A14 2.18167 0.00011 0.00019 0.00005 0.00024 2.18191 A15 2.08893 -0.00006 -0.00011 -0.00001 -0.00012 2.08880 A16 2.01706 -0.00005 -0.00010 -0.00011 -0.00021 2.01685 A17 2.17310 0.00007 0.00002 0.00028 0.00030 2.17340 A18 2.09292 -0.00002 0.00006 -0.00018 -0.00011 2.09281 A19 2.12855 0.00001 0.00007 -0.00007 0.00000 2.12855 A20 2.12559 -0.00002 0.00000 -0.00010 -0.00010 2.12549 A21 2.02904 0.00002 -0.00007 0.00017 0.00010 2.02914 A22 2.12559 -0.00003 0.00006 -0.00022 -0.00017 2.12543 A23 2.12652 0.00002 0.00002 0.00010 0.00011 2.12663 A24 2.03106 0.00001 -0.00007 0.00014 0.00006 2.03112 D1 3.07037 -0.00001 0.00034 -0.00031 0.00003 3.07040 D2 -1.16959 0.00001 0.00043 -0.00036 0.00007 -1.16951 D3 0.95432 0.00001 0.00028 0.00026 0.00054 0.95486 D4 -1.16520 -0.00002 0.00000 0.00018 0.00018 -1.16502 D5 0.87802 0.00000 0.00010 0.00014 0.00023 0.87826 D6 3.00193 0.00000 -0.00006 0.00076 0.00070 3.00263 D7 0.93491 -0.00001 0.00028 -0.00014 0.00014 0.93505 D8 2.97814 0.00001 0.00037 -0.00018 0.00019 2.97833 D9 -1.18114 0.00001 0.00022 0.00044 0.00065 -1.18048 D10 3.06928 0.00002 0.00064 -0.00124 -0.00060 3.06869 D11 -0.07664 -0.00003 0.00028 -0.00356 -0.00328 -0.07992 D12 1.00456 0.00002 0.00062 -0.00110 -0.00048 1.00408 D13 -2.14136 -0.00002 0.00026 -0.00342 -0.00317 -2.14453 D14 -1.08936 0.00001 0.00056 -0.00117 -0.00061 -1.08997 D15 2.04790 -0.00003 0.00020 -0.00350 -0.00329 2.04461 D16 1.01988 -0.00005 0.00151 -0.00689 -0.00538 1.01450 D17 -2.10670 -0.00001 0.00228 -0.00595 -0.00367 -2.11037 D18 -1.08507 -0.00003 0.00142 -0.00635 -0.00492 -1.08999 D19 2.07154 0.00001 0.00220 -0.00541 -0.00322 2.06832 D20 3.13909 0.00000 0.00140 -0.00594 -0.00455 3.13454 D21 0.01251 0.00004 0.00217 -0.00501 -0.00284 0.00967 D22 0.00671 -0.00007 -0.00051 -0.00013 -0.00064 0.00607 D23 -3.14101 0.00009 0.00056 0.00280 0.00336 -3.13765 D24 -3.13939 -0.00011 -0.00089 -0.00255 -0.00343 3.14037 D25 -0.00392 0.00005 0.00018 0.00038 0.00056 -0.00335 D26 -0.01121 0.00000 -0.00060 0.00077 0.00017 -0.01104 D27 3.13265 -0.00004 -0.00066 -0.00051 -0.00117 3.13148 D28 -3.13718 0.00005 0.00021 0.00174 0.00195 -3.13523 D29 0.00668 0.00000 0.00015 0.00046 0.00061 0.00729 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010208 0.001800 NO RMS Displacement 0.002791 0.001200 NO Predicted change in Energy=-8.520889D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120821 -0.113555 -0.262872 2 1 0 0.172513 -0.169152 0.818079 3 1 0 1.117634 -0.297450 -0.654567 4 6 0 -0.826787 -1.227182 -0.786707 5 1 0 -0.929228 -1.117982 -1.863503 6 1 0 -0.379736 -2.196878 -0.597787 7 6 0 -0.332723 1.259468 -0.694775 8 1 0 -0.345143 1.426722 -1.758871 9 6 0 -2.186023 -1.157038 -0.136362 10 1 0 -2.712104 -0.227728 -0.260368 11 6 0 -2.729761 -2.130831 0.562663 12 1 0 -2.230771 -3.070930 0.712360 13 1 0 -3.698163 -2.029822 1.014737 14 6 0 -0.706325 2.222861 0.120894 15 1 0 -0.708111 2.092401 1.187386 16 1 0 -1.023774 3.181654 -0.242782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083614 0.000000 3 H 1.086682 1.754537 0.000000 4 C 1.553232 2.166418 2.159314 0.000000 5 H 2.161827 3.050409 2.514844 1.087156 0.000000 6 H 2.168631 2.534034 2.419332 1.084368 1.751569 7 C 1.509117 2.141249 2.128179 2.536924 2.715513 8 H 2.197177 3.074972 2.516341 2.867105 2.612972 9 C 2.535034 2.729390 3.452764 1.508441 2.136370 10 H 2.835226 3.080177 3.850603 2.197809 2.557585 11 C 3.588416 3.512352 4.432311 2.501738 3.186544 12 H 3.902196 3.769252 4.557685 2.760032 3.484693 13 H 4.459709 4.299174 5.383269 3.483422 4.096672 14 C 2.508044 2.641997 3.206264 3.569460 3.892139 15 H 2.767060 2.454895 3.526687 3.864034 4.434340 16 H 3.488395 3.712739 4.106014 4.446627 4.595927 6 7 8 9 10 6 H 0.000000 7 C 3.458026 0.000000 8 H 3.805231 1.077232 0.000000 9 C 2.134679 3.096135 3.563312 0.000000 10 H 3.071050 2.839351 3.253493 1.075061 0.000000 11 C 2.621760 4.338326 4.871561 1.316267 2.073522 12 H 2.430387 4.933048 5.467307 2.094113 3.043301 13 H 3.693251 5.006800 5.557278 2.091254 2.417798 14 C 4.489683 1.316442 2.073114 3.698568 3.189654 15 H 4.657530 2.092181 3.042253 3.807281 3.390424 16 H 5.428574 2.092043 2.416371 4.492928 3.804556 11 12 13 14 15 11 C 0.000000 12 H 1.074796 0.000000 13 H 1.073488 1.824439 0.000000 14 C 4.821212 5.540576 5.275923 0.000000 15 H 4.723667 5.404084 5.095384 1.074444 0.000000 16 H 5.637519 6.439250 5.991093 1.073460 1.825238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660092 0.916949 0.481796 2 1 0 -0.516305 0.483963 1.464683 3 1 0 -1.010886 1.936861 0.614461 4 6 0 0.702680 0.958280 -0.262298 5 1 0 0.536268 1.326076 -1.271725 6 1 0 1.362561 1.659607 0.236250 7 6 0 -1.696952 0.135405 -0.287324 8 1 0 -1.955114 0.538507 -1.252357 9 6 0 1.352017 -0.402154 -0.316816 10 1 0 0.771819 -1.174424 -0.788755 11 6 0 2.537564 -0.683457 0.181084 12 1 0 3.142782 0.061492 0.664767 13 1 0 2.954256 -1.671211 0.125530 14 6 0 -2.274876 -0.970156 0.133099 15 1 0 -2.041992 -1.402189 1.088893 16 1 0 -3.005435 -1.487878 -0.458986 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0055468 1.9310735 1.6600048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6779216976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692661022 A.U. after 9 cycles Convg = 0.4048D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053816 -0.000006781 0.000004162 2 1 0.000016221 -0.000019864 0.000008341 3 1 0.000018389 -0.000048368 0.000017056 4 6 0.000000650 0.000029173 -0.000040617 5 1 -0.000000749 -0.000005741 -0.000016860 6 1 -0.000013184 0.000005176 0.000004249 7 6 -0.000118962 -0.000006086 -0.000003722 8 1 0.000040986 0.000021771 -0.000013260 9 6 0.000032327 0.000014372 0.000031464 10 1 0.000000428 0.000001134 -0.000038101 11 6 -0.000006170 -0.000031239 0.000067925 12 1 -0.000012961 -0.000020301 -0.000014221 13 1 -0.000002673 -0.000000603 -0.000015113 14 6 -0.000083157 0.000045900 -0.000013728 15 1 0.000031965 0.000012366 0.000018919 16 1 0.000043074 0.000009091 0.000003505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118962 RMS 0.000032035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103800 RMS 0.000025149 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 5.26D-01 RLast= 1.30D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00179 0.00220 0.00338 0.01464 0.01622 Eigenvalues --- 0.02705 0.02784 0.02982 0.03916 0.04249 Eigenvalues --- 0.04768 0.05249 0.05454 0.09294 0.09432 Eigenvalues --- 0.12594 0.13046 0.14413 0.15980 0.15995 Eigenvalues --- 0.16019 0.16079 0.16200 0.20385 0.21317 Eigenvalues --- 0.22466 0.23887 0.27953 0.29665 0.33040 Eigenvalues --- 0.36693 0.37081 0.37220 0.37225 0.37231 Eigenvalues --- 0.37235 0.37238 0.37317 0.37449 0.37501 Eigenvalues --- 0.53940 0.618281000.000001000.000001000.00000 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=-1.47035380D-07. Quartic linear search produced a step of -0.32161. Iteration 1 RMS(Cart)= 0.00089582 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04773 0.00001 0.00002 0.00000 0.00001 2.04774 R2 2.05353 0.00002 -0.00003 0.00007 0.00004 2.05357 R3 2.93518 0.00001 0.00003 -0.00001 0.00003 2.93521 R4 2.85182 0.00010 0.00006 0.00022 0.00028 2.85210 R5 2.05443 0.00002 -0.00004 0.00007 0.00002 2.05445 R6 2.04916 -0.00001 0.00001 -0.00004 -0.00003 2.04913 R7 2.85054 0.00000 0.00001 0.00000 0.00000 2.85054 R8 2.03567 0.00002 0.00002 0.00002 0.00003 2.03571 R9 2.48771 0.00006 0.00006 0.00003 0.00008 2.48780 R10 2.03157 0.00001 0.00000 0.00001 0.00002 2.03159 R11 2.48738 0.00007 0.00008 0.00001 0.00009 2.48748 R12 2.03107 0.00001 0.00000 0.00002 0.00002 2.03109 R13 2.02860 0.00000 0.00000 -0.00002 -0.00001 2.02859 R14 2.03040 0.00002 0.00003 0.00000 0.00003 2.03043 R15 2.02855 -0.00001 -0.00001 0.00000 -0.00001 2.02854 A1 1.88297 -0.00001 0.00000 -0.00017 -0.00016 1.88280 A2 1.90577 0.00000 -0.00003 -0.00003 -0.00006 1.90571 A3 1.92464 0.00001 0.00003 0.00012 0.00015 1.92479 A4 1.89309 -0.00003 -0.00007 -0.00011 -0.00018 1.89291 A5 1.90338 0.00003 0.00003 0.00021 0.00023 1.90361 A6 1.95244 -0.00001 0.00004 -0.00003 0.00001 1.95245 A7 1.89601 0.00001 0.00005 0.00008 0.00013 1.89614 A8 1.90803 0.00000 -0.00022 0.00019 -0.00002 1.90800 A9 1.95088 0.00001 0.00003 -0.00009 -0.00007 1.95081 A10 1.87678 0.00000 0.00006 -0.00006 0.00000 1.87678 A11 1.91500 0.00000 0.00009 0.00002 0.00011 1.91511 A12 1.91555 -0.00002 -0.00001 -0.00013 -0.00014 1.91540 A13 2.01245 -0.00002 0.00004 -0.00011 -0.00007 2.01238 A14 2.18191 0.00006 -0.00008 0.00029 0.00021 2.18213 A15 2.08880 -0.00003 0.00004 -0.00018 -0.00014 2.08867 A16 2.01685 -0.00003 0.00007 -0.00019 -0.00013 2.01673 A17 2.17340 0.00002 -0.00010 0.00018 0.00008 2.17348 A18 2.09281 0.00001 0.00004 0.00001 0.00005 2.09286 A19 2.12855 0.00002 0.00000 0.00007 0.00007 2.12862 A20 2.12549 -0.00001 0.00003 -0.00010 -0.00007 2.12542 A21 2.02914 0.00000 -0.00003 0.00003 0.00000 2.02914 A22 2.12543 0.00000 0.00005 -0.00003 0.00002 2.12545 A23 2.12663 0.00000 -0.00004 0.00002 -0.00002 2.12661 A24 2.03112 0.00000 -0.00002 0.00002 0.00000 2.03112 D1 3.07040 0.00001 -0.00001 -0.00053 -0.00054 3.06986 D2 -1.16951 0.00002 -0.00002 -0.00045 -0.00048 -1.16999 D3 0.95486 0.00000 -0.00017 -0.00054 -0.00072 0.95415 D4 -1.16502 -0.00002 -0.00006 -0.00081 -0.00087 -1.16589 D5 0.87826 -0.00001 -0.00007 -0.00073 -0.00081 0.87745 D6 3.00263 -0.00003 -0.00022 -0.00082 -0.00105 3.00158 D7 0.93505 0.00000 -0.00004 -0.00065 -0.00069 0.93436 D8 2.97833 0.00001 -0.00006 -0.00057 -0.00063 2.97770 D9 -1.18048 -0.00001 -0.00021 -0.00066 -0.00087 -1.18135 D10 3.06869 -0.00001 0.00019 -0.00061 -0.00042 3.06826 D11 -0.07992 0.00002 0.00106 -0.00009 0.00096 -0.07896 D12 1.00408 -0.00003 0.00016 -0.00061 -0.00045 1.00363 D13 -2.14453 0.00001 0.00102 -0.00009 0.00093 -2.14359 D14 -1.08997 -0.00001 0.00020 -0.00059 -0.00039 -1.09036 D15 2.04461 0.00003 0.00106 -0.00007 0.00099 2.04560 D16 1.01450 0.00002 0.00173 -0.00045 0.00128 1.01578 D17 -2.11037 0.00000 0.00118 -0.00035 0.00083 -2.10953 D18 -1.08999 0.00000 0.00158 -0.00049 0.00109 -1.08890 D19 2.06832 -0.00001 0.00103 -0.00039 0.00064 2.06897 D20 3.13454 0.00001 0.00146 -0.00035 0.00111 3.13565 D21 0.00967 0.00000 0.00091 -0.00025 0.00066 0.01033 D22 0.00607 0.00001 0.00021 -0.00057 -0.00036 0.00571 D23 -3.13765 -0.00006 -0.00108 -0.00025 -0.00133 -3.13898 D24 3.14037 0.00005 0.00110 -0.00003 0.00108 3.14144 D25 -0.00335 -0.00002 -0.00018 0.00030 0.00011 -0.00324 D26 -0.01104 -0.00001 -0.00006 -0.00030 -0.00036 -0.01140 D27 3.13148 0.00002 0.00038 0.00004 0.00042 3.13190 D28 -3.13523 -0.00003 -0.00063 -0.00019 -0.00082 -3.13605 D29 0.00729 0.00000 -0.00020 0.00015 -0.00004 0.00725 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003283 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-2.036133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120296 -0.113539 -0.262611 2 1 0 0.171543 -0.169348 0.818357 3 1 0 1.117277 -0.297740 -0.653789 4 6 0 -0.827142 -1.227086 -0.786964 5 1 0 -0.929707 -1.117501 -1.863721 6 1 0 -0.379938 -2.196773 -0.598448 7 6 0 -0.332985 1.259678 -0.694691 8 1 0 -0.344498 1.427054 -1.758796 9 6 0 -2.186273 -1.157551 -0.136329 10 1 0 -2.712964 -0.228642 -0.260829 11 6 0 -2.729437 -2.131480 0.563044 12 1 0 -2.230167 -3.071463 0.712622 13 1 0 -3.697961 -2.030892 1.014934 14 6 0 -0.705957 2.223596 0.120714 15 1 0 -0.707733 2.093513 1.187269 16 1 0 -1.022037 3.182731 -0.243234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083620 0.000000 3 H 1.086702 1.754454 0.000000 4 C 1.553246 2.166388 2.159209 0.000000 5 H 2.161943 3.050457 2.515171 1.087168 0.000000 6 H 2.168614 2.534151 2.418893 1.084354 1.751568 7 C 1.509265 2.141489 2.128493 2.537065 2.715453 8 H 2.197277 3.075144 2.516494 2.867378 2.613090 9 C 2.534989 2.728968 3.452605 1.508443 2.136457 10 H 2.835597 3.080347 3.850965 2.197734 2.557213 11 C 3.588143 3.511528 4.431759 2.501835 3.186906 12 H 3.901932 3.768510 4.556973 2.760248 3.485213 13 H 4.459535 4.298494 5.382840 3.483468 4.096849 14 C 2.508352 2.642515 3.206426 3.570122 3.892425 15 H 2.767464 2.455557 3.526789 3.865001 4.434909 16 H 3.488652 3.713225 4.105959 4.447484 4.596358 6 7 8 9 10 6 H 0.000000 7 C 3.458109 0.000000 8 H 3.805231 1.077249 0.000000 9 C 2.134569 3.096682 3.564368 0.000000 10 H 3.070918 2.840357 3.254975 1.075070 0.000000 11 C 2.621730 4.338759 4.872580 1.316316 2.073604 12 H 2.430501 4.933418 5.468118 2.094207 3.043408 13 H 3.693209 5.007368 5.558478 2.091251 2.417829 14 C 4.490339 1.316485 2.073087 3.699941 3.191727 15 H 4.658625 2.092245 3.042269 3.808859 3.392689 16 H 5.429322 2.092066 2.416276 4.494989 3.807494 11 12 13 14 15 11 C 0.000000 12 H 1.074808 0.000000 13 H 1.073481 1.824444 0.000000 14 C 4.822532 5.541770 5.277536 0.000000 15 H 4.725199 5.405559 5.097242 1.074460 0.000000 16 H 5.639693 6.441132 5.993782 1.073455 1.825245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659702 0.916473 0.482066 2 1 0 -0.515519 0.482969 1.464673 3 1 0 -1.010080 1.936438 0.615588 4 6 0 0.702817 0.958110 -0.262502 5 1 0 0.536119 1.325898 -1.271897 6 1 0 1.362720 1.659504 0.235892 7 6 0 -1.697051 0.135480 -0.287243 8 1 0 -1.955751 0.539501 -1.251767 9 6 0 1.352452 -0.402185 -0.317027 10 1 0 0.772683 -1.174290 -0.789781 11 6 0 2.537878 -0.683463 0.181305 12 1 0 3.143000 0.061479 0.665143 13 1 0 2.954816 -1.671081 0.125311 14 6 0 -2.275906 -0.969743 0.132925 15 1 0 -2.043352 -1.402251 1.088601 16 1 0 -3.007561 -1.486197 -0.458905 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0078728 1.9301750 1.6595518 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6638222706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692661220 A.U. after 8 cycles Convg = 0.3767D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004393 0.000004031 -0.000012090 2 1 0.000001260 -0.000000413 0.000005648 3 1 0.000004808 0.000006974 0.000001046 4 6 -0.000006369 0.000006231 -0.000000833 5 1 -0.000002956 0.000001307 -0.000000687 6 1 0.000002388 -0.000004492 0.000001331 7 6 0.000012435 0.000011435 0.000020102 8 1 -0.000001395 -0.000005078 -0.000005040 9 6 -0.000007400 -0.000019827 0.000005142 10 1 0.000002177 0.000006241 -0.000001840 11 6 -0.000001381 -0.000000549 -0.000015049 12 1 0.000001737 0.000002714 0.000004941 13 1 0.000001463 0.000003774 0.000004925 14 6 -0.000011724 -0.000011077 -0.000011980 15 1 0.000005130 0.000002250 0.000006107 16 1 0.000004220 -0.000003522 -0.000001724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020102 RMS 0.000007189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013076 RMS 0.000004383 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Trust test= 9.69D-01 RLast= 4.30D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00184 0.00233 0.00335 0.01464 0.01717 Eigenvalues --- 0.02703 0.02846 0.03038 0.03888 0.04244 Eigenvalues --- 0.04731 0.05230 0.05437 0.09235 0.09588 Eigenvalues --- 0.12750 0.12975 0.14532 0.15942 0.15983 Eigenvalues --- 0.16003 0.16024 0.16161 0.19546 0.21301 Eigenvalues --- 0.22238 0.23816 0.28153 0.30147 0.33293 Eigenvalues --- 0.36530 0.37131 0.37217 0.37226 0.37228 Eigenvalues --- 0.37233 0.37236 0.37304 0.37390 0.37562 Eigenvalues --- 0.53937 0.624611000.000001000.000001000.00000 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=-1.38862021D-08. Quartic linear search produced a step of -0.02936. Iteration 1 RMS(Cart)= 0.00024475 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04774 0.00001 0.00000 0.00002 0.00002 2.04776 R2 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R3 2.93521 0.00001 0.00000 0.00003 0.00003 2.93524 R4 2.85210 -0.00001 -0.00001 -0.00001 -0.00002 2.85208 R5 2.05445 0.00000 0.00000 0.00001 0.00001 2.05446 R6 2.04913 0.00001 0.00000 0.00001 0.00001 2.04915 R7 2.85054 0.00000 0.00000 0.00000 0.00000 2.85055 R8 2.03571 0.00000 0.00000 0.00002 0.00002 2.03572 R9 2.48780 -0.00001 0.00000 -0.00002 -0.00003 2.48777 R10 2.03159 0.00000 0.00000 0.00002 0.00002 2.03160 R11 2.48748 -0.00001 0.00000 -0.00001 -0.00002 2.48746 R12 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R13 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R14 2.03043 0.00001 0.00000 0.00002 0.00002 2.03045 R15 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02853 A1 1.88280 0.00000 0.00000 -0.00003 -0.00003 1.88278 A2 1.90571 0.00000 0.00000 0.00000 0.00000 1.90570 A3 1.92479 0.00000 0.00000 0.00002 0.00001 1.92480 A4 1.89291 0.00001 0.00001 0.00004 0.00004 1.89295 A5 1.90361 -0.00001 -0.00001 -0.00003 -0.00003 1.90358 A6 1.95245 0.00000 0.00000 0.00001 0.00001 1.95245 A7 1.89614 0.00000 0.00000 0.00002 0.00001 1.89615 A8 1.90800 0.00000 0.00000 -0.00001 -0.00001 1.90799 A9 1.95081 0.00001 0.00000 0.00001 0.00001 1.95083 A10 1.87678 0.00000 0.00000 0.00001 0.00001 1.87679 A11 1.91511 0.00000 0.00000 -0.00002 -0.00002 1.91509 A12 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A13 2.01238 -0.00001 0.00000 -0.00006 -0.00006 2.01232 A14 2.18213 0.00001 -0.00001 0.00006 0.00005 2.18218 A15 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A16 2.01673 -0.00001 0.00000 -0.00006 -0.00006 2.01667 A17 2.17348 0.00001 0.00000 0.00005 0.00005 2.17353 A18 2.09286 0.00000 0.00000 0.00001 0.00001 2.09287 A19 2.12862 0.00000 0.00000 0.00002 0.00002 2.12864 A20 2.12542 0.00000 0.00000 -0.00002 -0.00002 2.12540 A21 2.02914 0.00000 0.00000 0.00000 0.00000 2.02914 A22 2.12545 0.00000 0.00000 0.00003 0.00003 2.12548 A23 2.12661 -0.00001 0.00000 -0.00003 -0.00003 2.12658 A24 2.03112 0.00000 0.00000 0.00000 0.00000 2.03112 D1 3.06986 0.00000 0.00002 0.00005 0.00007 3.06993 D2 -1.16999 0.00000 0.00001 0.00007 0.00008 -1.16991 D3 0.95415 0.00000 0.00002 0.00006 0.00008 0.95423 D4 -1.16589 0.00000 0.00003 0.00004 0.00006 -1.16583 D5 0.87745 0.00000 0.00002 0.00005 0.00007 0.87752 D6 3.00158 0.00000 0.00003 0.00004 0.00007 3.00166 D7 0.93436 0.00000 0.00002 0.00003 0.00005 0.93441 D8 2.97770 0.00000 0.00002 0.00005 0.00006 2.97776 D9 -1.18135 0.00000 0.00003 0.00004 0.00006 -1.18129 D10 3.06826 0.00000 0.00001 0.00021 0.00022 3.06849 D11 -0.07896 0.00000 -0.00003 0.00010 0.00007 -0.07889 D12 1.00363 0.00000 0.00001 0.00025 0.00027 1.00389 D13 -2.14359 0.00000 -0.00003 0.00014 0.00011 -2.14348 D14 -1.09036 0.00000 0.00001 0.00022 0.00023 -1.09013 D15 2.04560 0.00000 -0.00003 0.00011 0.00008 2.04568 D16 1.01578 0.00000 -0.00004 0.00037 0.00033 1.01612 D17 -2.10953 0.00000 -0.00002 0.00048 0.00046 -2.10908 D18 -1.08890 0.00000 -0.00003 0.00035 0.00032 -1.08858 D19 2.06897 0.00000 -0.00002 0.00046 0.00044 2.06941 D20 3.13565 0.00000 -0.00003 0.00036 0.00032 3.13597 D21 0.01033 0.00000 -0.00002 0.00047 0.00045 0.01078 D22 0.00571 0.00001 0.00001 0.00026 0.00027 0.00598 D23 -3.13898 0.00000 0.00004 -0.00007 -0.00003 -3.13901 D24 3.14144 0.00000 -0.00003 0.00014 0.00011 3.14155 D25 -0.00324 0.00000 0.00000 -0.00019 -0.00019 -0.00343 D26 -0.01140 0.00000 0.00001 0.00004 0.00005 -0.01134 D27 3.13190 -0.00001 -0.00001 -0.00023 -0.00024 3.13166 D28 -3.13605 0.00001 0.00002 0.00016 0.00018 -3.13587 D29 0.00725 0.00000 0.00000 -0.00011 -0.00011 0.00714 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-7.124183D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5093 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8767 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1889 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.2824 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4557 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.0691 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.8669 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6408 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3206 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.7734 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5317 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.7276 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7446 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.3008 -DE/DX = 0.0 ! ! A14 A(1,7,14) 125.0266 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6719 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.55 -DE/DX = 0.0 ! ! A17 A(4,9,11) 124.5314 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.9121 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.9609 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.7777 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2614 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.7792 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.846 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3745 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 175.8899 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -67.0354 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 54.6686 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -66.8006 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 50.2741 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 171.9781 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 53.5348 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 170.6094 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -67.6865 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 175.7986 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -4.5239 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 57.5036 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -122.8188 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -62.4731 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 117.2044 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 58.2002 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -120.8673 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -62.3895 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 118.543 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 179.6595 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 0.592 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) 0.3269 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) -179.8501 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.9914 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.1856 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) -0.653 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) 179.4446 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.6824 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.4152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120296 -0.113539 -0.262611 2 1 0 0.171543 -0.169348 0.818357 3 1 0 1.117277 -0.297740 -0.653789 4 6 0 -0.827142 -1.227086 -0.786964 5 1 0 -0.929707 -1.117501 -1.863721 6 1 0 -0.379938 -2.196773 -0.598448 7 6 0 -0.332985 1.259678 -0.694691 8 1 0 -0.344498 1.427054 -1.758796 9 6 0 -2.186273 -1.157551 -0.136329 10 1 0 -2.712964 -0.228642 -0.260829 11 6 0 -2.729437 -2.131480 0.563044 12 1 0 -2.230167 -3.071463 0.712622 13 1 0 -3.697961 -2.030892 1.014934 14 6 0 -0.705957 2.223596 0.120714 15 1 0 -0.707733 2.093513 1.187269 16 1 0 -1.022037 3.182731 -0.243234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083620 0.000000 3 H 1.086702 1.754454 0.000000 4 C 1.553246 2.166388 2.159209 0.000000 5 H 2.161943 3.050457 2.515171 1.087168 0.000000 6 H 2.168614 2.534151 2.418893 1.084354 1.751568 7 C 1.509265 2.141489 2.128493 2.537065 2.715453 8 H 2.197277 3.075144 2.516494 2.867378 2.613090 9 C 2.534989 2.728968 3.452605 1.508443 2.136457 10 H 2.835597 3.080347 3.850965 2.197734 2.557213 11 C 3.588143 3.511528 4.431759 2.501835 3.186906 12 H 3.901932 3.768510 4.556973 2.760248 3.485213 13 H 4.459535 4.298494 5.382840 3.483468 4.096849 14 C 2.508352 2.642515 3.206426 3.570122 3.892425 15 H 2.767464 2.455557 3.526789 3.865001 4.434909 16 H 3.488652 3.713225 4.105959 4.447484 4.596358 6 7 8 9 10 6 H 0.000000 7 C 3.458109 0.000000 8 H 3.805231 1.077249 0.000000 9 C 2.134569 3.096682 3.564368 0.000000 10 H 3.070918 2.840357 3.254975 1.075070 0.000000 11 C 2.621730 4.338759 4.872580 1.316316 2.073604 12 H 2.430501 4.933418 5.468118 2.094207 3.043408 13 H 3.693209 5.007368 5.558478 2.091251 2.417829 14 C 4.490339 1.316485 2.073087 3.699941 3.191727 15 H 4.658625 2.092245 3.042269 3.808859 3.392689 16 H 5.429322 2.092066 2.416276 4.494989 3.807494 11 12 13 14 15 11 C 0.000000 12 H 1.074808 0.000000 13 H 1.073481 1.824444 0.000000 14 C 4.822532 5.541770 5.277536 0.000000 15 H 4.725199 5.405559 5.097242 1.074460 0.000000 16 H 5.639693 6.441132 5.993782 1.073455 1.825245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659702 0.916473 0.482066 2 1 0 -0.515519 0.482969 1.464673 3 1 0 -1.010080 1.936438 0.615588 4 6 0 0.702817 0.958110 -0.262502 5 1 0 0.536119 1.325898 -1.271897 6 1 0 1.362720 1.659504 0.235892 7 6 0 -1.697051 0.135480 -0.287243 8 1 0 -1.955751 0.539501 -1.251767 9 6 0 1.352452 -0.402185 -0.317027 10 1 0 0.772683 -1.174290 -0.789781 11 6 0 2.537878 -0.683463 0.181305 12 1 0 3.143000 0.061479 0.665143 13 1 0 2.954816 -1.671081 0.125311 14 6 0 -2.275906 -0.969743 0.132925 15 1 0 -2.043352 -1.402251 1.088601 16 1 0 -3.007561 -1.486197 -0.458905 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0078728 1.9301750 1.6595518 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29152 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43552 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59831 0.60600 0.86677 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01304 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08677 1.10366 1.11574 1.11995 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29577 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40007 1.40321 1.43621 Alpha virt. eigenvalues -- 1.44693 1.53734 1.59662 1.63880 1.66025 Alpha virt. eigenvalues -- 1.73924 1.77063 2.01323 2.08156 2.33001 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455938 0.388733 0.386854 0.248849 -0.048719 -0.037509 2 H 0.388733 0.489412 -0.021919 -0.041344 0.003157 -0.000745 3 H 0.386854 -0.021919 0.503821 -0.044842 -0.000458 -0.002192 4 C 0.248849 -0.041344 -0.044842 5.462627 0.383744 0.393967 5 H -0.048719 0.003157 -0.000458 0.383744 0.514259 -0.023284 6 H -0.037509 -0.000745 -0.002192 0.393967 -0.023284 0.491669 7 C 0.270176 -0.048855 -0.048686 -0.091476 -0.001454 0.003525 8 H -0.040621 0.002208 -0.000655 0.000038 0.001978 -0.000037 9 C -0.090465 -0.000314 0.004086 0.265658 -0.048370 -0.050610 10 H -0.001729 0.000339 0.000020 -0.039526 -0.000047 0.002172 11 C 0.000542 0.000862 -0.000026 -0.080365 0.000663 0.001973 12 H 0.000012 0.000046 -0.000001 -0.001840 0.000083 0.002396 13 H -0.000070 -0.000011 0.000001 0.002671 -0.000066 0.000058 14 C -0.078906 0.001849 0.001060 0.000615 0.000180 -0.000048 15 H -0.001786 0.002248 0.000055 0.000001 0.000006 0.000000 16 H 0.002579 0.000054 -0.000063 -0.000071 0.000000 0.000001 7 8 9 10 11 12 1 C 0.270176 -0.040621 -0.090465 -0.001729 0.000542 0.000012 2 H -0.048855 0.002208 -0.000314 0.000339 0.000862 0.000046 3 H -0.048686 -0.000655 0.004086 0.000020 -0.000026 -0.000001 4 C -0.091476 0.000038 0.265658 -0.039526 -0.080365 -0.001840 5 H -0.001454 0.001978 -0.048370 -0.000047 0.000663 0.000083 6 H 0.003525 -0.000037 -0.050610 0.002172 0.001973 0.002396 7 C 5.288893 0.397756 -0.000169 0.004261 0.000198 -0.000001 8 H 0.397756 0.460391 0.000154 0.000078 0.000000 0.000000 9 C -0.000169 0.000154 5.290727 0.394984 0.544566 -0.054820 10 H 0.004261 0.000078 0.394984 0.441865 -0.038968 0.002189 11 C 0.000198 0.000000 0.544566 -0.038968 5.195738 0.399797 12 H -0.000001 0.000000 -0.054820 0.002189 0.399797 0.472549 13 H 0.000001 0.000000 -0.051772 -0.001940 0.396777 -0.021972 14 C 0.541969 -0.041057 0.000109 0.001675 0.000054 0.000000 15 H -0.054381 0.002299 0.000066 0.000050 0.000004 0.000000 16 H -0.051573 -0.002095 0.000002 0.000035 0.000000 0.000000 13 14 15 16 1 C -0.000070 -0.078906 -0.001786 0.002579 2 H -0.000011 0.001849 0.002248 0.000054 3 H 0.000001 0.001060 0.000055 -0.000063 4 C 0.002671 0.000615 0.000001 -0.000071 5 H -0.000066 0.000180 0.000006 0.000000 6 H 0.000058 -0.000048 0.000000 0.000001 7 C 0.000001 0.541969 -0.054381 -0.051573 8 H 0.000000 -0.041057 0.002299 -0.002095 9 C -0.051772 0.000109 0.000066 0.000002 10 H -0.001940 0.001675 0.000050 0.000035 11 C 0.396777 0.000054 0.000004 0.000000 12 H -0.021972 0.000000 0.000000 0.000000 13 H 0.467845 0.000000 0.000000 0.000000 14 C 0.000000 5.195659 0.399409 0.395991 15 H 0.000000 0.399409 0.464956 -0.021370 16 H 0.000000 0.395991 -0.021370 0.466342 Mulliken atomic charges: 1 1 C -0.453877 2 H 0.224278 3 H 0.222945 4 C -0.458706 5 H 0.218327 6 H 0.218666 7 C -0.210185 8 H 0.219564 9 C -0.203832 10 H 0.234542 11 C -0.421815 12 H 0.201562 13 H 0.208479 14 C -0.418560 15 H 0.208445 16 H 0.210168 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006654 2 H 0.000000 3 H 0.000000 4 C -0.021714 5 H 0.000000 6 H 0.000000 7 C 0.009379 8 H 0.000000 9 C 0.030710 10 H 0.000000 11 C -0.011774 12 H 0.000000 13 H 0.000000 14 C 0.000052 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 772.0419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2969 Z= -0.0518 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0488 YY= -37.4373 ZZ= -39.2196 XY= 0.8905 XZ= 2.1006 YZ= -0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1469 YY= 1.4646 ZZ= -0.3177 XY= 0.8905 XZ= 2.1006 YZ= -0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7559 YYY= -0.4733 ZZZ= -0.0856 XYY= 0.1303 XXY= -4.9251 XXZ= 1.0492 XZZ= -4.0079 YZZ= 0.8160 YYZ= 0.1325 XYZ= 1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8342 YYYY= -212.8951 ZZZZ= -89.9947 XXXY= 11.2238 XXXZ= 30.2818 YYYX= -2.8044 YYYZ= 1.4227 ZZZX= 2.5777 ZZZY= -2.9708 XXYY= -148.5312 XXZZ= -145.8798 YYZZ= -50.9594 XXYZ= 1.3004 YYXZ= -0.0212 ZZXY= 3.3539 N-N= 2.176638222706D+02 E-N=-9.735444144223D+02 KE= 2.312810265380D+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 H,4,B5,1,A4,3,D3,0 C,1,B6,4,A5,6,D4,0 H,7,B7,1,A6,4,D5,0 C,4,B8,1,A7,7,D6,0 H,9,B9,4,A8,1,D7,0 C,9,B10,4,A9,1,D8,0 H,11,B11,9,A10,4,D9,0 H,11,B12,9,A11,4,D10,0 C,7,B13,1,A12,4,D11,0 H,14,B14,7,A13,1,D12,0 H,14,B15,7,A14,1,D13,0 Variables: B1=1.08361974 B2=1.08670203 B3=1.55324553 B4=1.08716763 B5=1.08435374 B6=1.50926482 B7=1.07724918 B8=1.50844316 B9=1.07506995 B10=1.31631559 B11=1.07480763 B12=1.07348123 B13=1.31648452 B14=1.07445951 B15=1.07345504 A1=107.87665869 A2=108.45567069 A3=108.64082175 A4=109.32059508 A5=111.86689517 A6=115.30076128 A7=111.7734028 A8=115.55000572 A9=124.53137008 A10=121.96089509 A11=121.77765637 A12=125.02659191 A13=121.77920693 A14=121.84604641 D1=-118.14641103 D2=-66.80060637 D3=50.27407239 D4=170.60944575 D5=-62.47311782 D6=-67.68652054 D7=58.20015912 D8=-120.86734608 D9=-0.65299459 D10=179.44456602 D11=117.20444703 D12=0.3269471 D13=-179.85012712 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Dec-2010|0||# opt hf/3-21g geom=connectivity||react_gauche||0,1|C,0.1202958021,-0.1135385097,-0. 2626109763|H,0.1715428458,-0.1693475487,0.8183565646|H,1.1172768326,-0 .2977398921,-0.6537886586|C,-0.8271415272,-1.227085813,-0.7869644654|H ,-0.9297065415,-1.1175008555,-1.8637211748|H,-0.3799378837,-2.19677313 05,-0.598448056|C,-0.3329852733,1.2596778009,-0.6946914288|H,-0.344498 2182,1.4270540381,-1.758795956|C,-2.1862732476,-1.1575506536,-0.136328 9362|H,-2.7129637614,-0.2286415292,-0.2608293058|C,-2.7294365725,-2.13 14800364,0.5630435619|H,-2.230167175,-3.0714628658,0.7126222983|H,-3.6 979608162,-2.0308924144,1.0149338855|C,-0.7059565436,2.2235957687,0.12 07140453|H,-0.707732982,2.0935127291,1.1872685362|H,-1.022036728,3.182 7314208,-0.2432335461||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926 612|RMSD=3.767e-009|RMSF=7.189e-006|Thermal=0.|Dipole=0.1084332,0.0031 954,-0.0786809|PG=C01 [X(C6H10)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 3 minutes 51.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 16:13:08 2010.