Entering Link 1 = C:\G03W\l1.exe PID= 4640. 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 17-Feb-2009 ****************************************** %chk=1.chk %mem=6MW %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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 3 B5 1 A4 2 D3 0 H 6 B6 3 A5 1 D4 0 H 6 B7 3 A6 1 D5 0 C 6 B8 3 A7 1 D6 0 H 9 B9 6 A8 3 D7 0 C 9 B10 6 A9 3 D8 0 H 11 B11 9 A10 6 D9 0 H 11 B12 9 A11 6 D10 0 C 1 B13 3 A12 6 D11 0 H 14 B14 1 A13 3 D12 0 H 14 B15 1 A14 3 D13 0 Variables: B1 1.07 B2 1.54 B3 1.07 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.54 B11 1.07 B12 1.07 B13 1.54 B14 1.07 B15 1.07 A1 120. A2 109.47119 A3 109.47124 A4 109.47122 A5 109.47126 A6 109.4712 A7 109.47122 A8 120. A9 120. A10 119.99999 A11 120.00002 A12 120. A13 120.00002 A14 119.99999 D1 -89.99999 D2 150.00002 D3 29.99996 D4 -59.99996 D5 60.00005 D6 -180. D7 -29.99996 D8 150.00004 D9 90.00001 D10 -90.00001 D11 -150.00004 D12 90.00001 D13 -90.00001 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,14) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.54 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4713 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(1,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 30.0 estimate D2E/DX2 ! ! D4 D(14,1,3,4) 90.0 estimate D2E/DX2 ! ! D5 D(14,1,3,5) -30.0 estimate D2E/DX2 ! ! D6 D(14,1,3,6) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,14,15) -90.0 estimate D2E/DX2 ! ! D8 D(2,1,14,16) 90.0 estimate D2E/DX2 ! ! D9 D(3,1,14,15) 90.0 estimate D2E/DX2 ! ! D10 D(3,1,14,16) -90.0 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 60.0001 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) -180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) -30.0 estimate D2E/DX2 ! ! D21 D(3,6,9,11) 150.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -150.0 estimate D2E/DX2 ! ! D23 D(7,6,9,11) 30.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 90.0 estimate D2E/DX2 ! ! D25 D(8,6,9,11) -90.0 estimate D2E/DX2 ! ! D26 D(6,9,11,12) 90.0 estimate D2E/DX2 ! ! D27 D(6,9,11,13) -90.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -90.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 90.0 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 6 0 1.333679 0.000000 -0.770000 4 1 0 1.642561 1.008806 -0.948333 5 1 0 1.205736 -0.504402 -1.704937 6 6 0 2.406941 -0.725962 0.062278 7 1 0 2.534884 -0.221559 0.997215 8 1 0 2.098059 -1.734768 0.240611 9 6 0 3.740620 -0.725962 -0.707722 10 1 0 3.740620 -0.725962 -1.777722 11 6 0 5.074299 -0.725962 0.062278 12 1 0 5.537623 -1.652610 0.329778 13 1 0 5.537623 0.200685 0.329778 14 6 0 -1.333679 0.000000 -0.770000 15 1 0 -1.797003 -0.926647 -1.037500 16 1 0 -1.797003 0.926648 -1.037500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.790944 1.070000 0.000000 5 H 2.148262 3.067327 1.069999 1.747302 0.000000 6 C 2.514809 2.708485 1.540000 2.148262 2.148262 7 H 2.732976 2.545589 2.148262 2.468845 3.024609 8 H 2.732978 2.845902 2.148263 3.024610 2.468846 9 C 3.875581 4.204706 2.514809 2.732977 2.732977 10 H 4.204706 4.756972 2.708485 2.845901 2.545589 11 C 5.126345 5.224082 3.900249 3.975874 4.258864 12 H 5.788363 5.826175 4.649062 4.887556 4.921757 13 H 5.551063 5.590481 4.350050 4.178293 4.837609 14 C 1.540000 2.272510 2.667358 3.147618 2.752663 15 H 2.272510 2.920522 3.275882 3.947725 3.104868 16 H 2.272510 2.920523 3.275882 3.441701 3.392612 6 7 8 9 10 6 C 0.000000 7 H 1.069999 0.000000 8 H 1.070000 1.747302 0.000000 9 C 1.540000 2.148263 2.148262 0.000000 10 H 2.272510 3.067327 2.790943 1.070000 0.000000 11 C 2.667358 2.752664 3.147617 1.540000 2.272510 12 H 3.275882 3.392613 3.441700 2.272510 2.920523 13 H 3.275882 3.104868 3.947724 2.272510 2.920522 14 C 3.900249 4.258863 3.975875 5.126345 5.224082 15 H 4.350050 4.837608 4.178294 5.551063 5.590481 16 H 4.649062 4.921756 4.887557 5.788363 5.826175 11 12 13 14 15 11 C 0.000000 12 H 1.070001 0.000000 13 H 1.070000 1.853295 0.000000 14 C 6.502453 7.152302 6.961651 0.000000 15 H 6.961651 7.496213 7.545665 1.070000 0.000000 16 H 7.152302 7.894223 7.496213 1.070001 1.853295 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870310 0.362981 0.353861 2 1 0 -1.870310 0.362981 1.423861 3 6 0 -0.536631 0.362981 -0.416139 4 1 0 -0.227749 1.371787 -0.594472 5 1 0 -0.664574 -0.141421 -1.351076 6 6 0 0.536631 -0.362981 0.416139 7 1 0 0.664574 0.141421 1.351076 8 1 0 0.227749 -1.371787 0.594472 9 6 0 1.870310 -0.362981 -0.353861 10 1 0 1.870310 -0.362981 -1.423861 11 6 0 3.203989 -0.362981 0.416139 12 1 0 3.667313 -1.289629 0.683639 13 1 0 3.667313 0.563666 0.683639 14 6 0 -3.203989 0.362981 -0.416139 15 1 0 -3.667313 -0.563666 -0.683639 16 1 0 -3.667313 1.289629 -0.683639 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3869453 1.2060192 1.1769308 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 203.9655695396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.262900748 A.U. after 17 cycles Convg = 0.5722D-08 -V/T = 2.0027 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.34148 -11.34138 -11.22935 -11.22916 -11.05832 Alpha occ. eigenvalues -- -11.05830 -1.15678 -1.05133 -0.94401 -0.88089 Alpha occ. eigenvalues -- -0.81101 -0.78650 -0.70135 -0.64352 -0.63782 Alpha occ. eigenvalues -- -0.58679 -0.56575 -0.54504 -0.50970 -0.50705 Alpha occ. eigenvalues -- -0.49771 -0.21967 -0.21039 Alpha virt. eigenvalues -- 0.00356 0.01385 0.24085 0.24565 0.27811 Alpha virt. eigenvalues -- 0.28571 0.29549 0.32330 0.35072 0.36430 Alpha virt. eigenvalues -- 0.36932 0.39792 0.41731 0.43766 0.43884 Alpha virt. eigenvalues -- 0.48508 0.50196 0.85617 0.89213 0.91526 Alpha virt. eigenvalues -- 0.92895 0.93380 0.97844 1.00768 1.02885 Alpha virt. eigenvalues -- 1.03587 1.04410 1.05024 1.11722 1.13993 Alpha virt. eigenvalues -- 1.14497 1.16128 1.17441 1.24560 1.26092 Alpha virt. eigenvalues -- 1.31948 1.32437 1.34464 1.35559 1.39004 Alpha virt. eigenvalues -- 1.39773 1.40845 1.45009 1.45510 1.58239 Alpha virt. eigenvalues -- 1.75624 1.81334 1.91696 1.92576 2.08893 Alpha virt. eigenvalues -- 2.45776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251326 0.333495 0.146536 -0.025645 -0.025930 -0.057322 2 H 0.333495 0.526667 -0.094701 0.002457 0.002458 0.007965 3 C 0.146536 -0.094701 5.989651 0.356039 0.359234 0.021942 4 H -0.025645 0.002457 0.356039 0.423603 -0.010408 -0.040085 5 H -0.025930 0.002458 0.359234 -0.010408 0.404977 -0.041035 6 C -0.057322 0.007965 0.021942 -0.040085 -0.041035 5.989651 7 H -0.000132 0.001414 -0.041035 0.000034 0.002264 0.359234 8 H -0.002743 0.001369 -0.040085 0.002676 0.000034 0.356039 9 C 0.003311 -0.000123 -0.057322 -0.002743 -0.000132 0.146536 10 H -0.000123 0.000000 0.007965 0.001369 0.001414 -0.094701 11 C -0.000048 0.000001 0.004190 0.000189 -0.000003 -0.109651 12 H 0.000000 0.000000 -0.000012 -0.000002 0.000001 0.001569 13 H 0.000001 0.000000 -0.000105 0.000011 -0.000001 0.001137 14 C 0.376211 -0.046525 -0.109651 0.002715 0.008468 0.004190 15 H -0.044051 0.000908 0.001137 0.000041 0.000156 -0.000105 16 H -0.044207 0.000839 0.001569 -0.000233 0.000226 -0.000012 7 8 9 10 11 12 1 C -0.000132 -0.002743 0.003311 -0.000123 -0.000048 0.000000 2 H 0.001414 0.001369 -0.000123 0.000000 0.000001 0.000000 3 C -0.041035 -0.040085 -0.057322 0.007965 0.004190 -0.000012 4 H 0.000034 0.002676 -0.002743 0.001369 0.000189 -0.000002 5 H 0.002264 0.000034 -0.000132 0.001414 -0.000003 0.000001 6 C 0.359234 0.356039 0.146536 -0.094701 -0.109651 0.001569 7 H 0.404977 -0.010408 -0.025930 0.002458 0.008468 0.000226 8 H -0.010408 0.423603 -0.025645 0.002457 0.002715 -0.000233 9 C -0.025930 -0.025645 5.251326 0.333495 0.376211 -0.044207 10 H 0.002458 0.002457 0.333495 0.526667 -0.046525 0.000839 11 C 0.008468 0.002715 0.376211 -0.046525 5.771176 0.395682 12 H 0.000226 -0.000233 -0.044207 0.000839 0.395682 0.457622 13 H 0.000156 0.000041 -0.044051 0.000908 0.395827 -0.014892 14 C -0.000003 0.000189 -0.000048 0.000001 0.000000 0.000000 15 H -0.000001 0.000011 0.000001 0.000000 0.000000 0.000000 16 H 0.000001 -0.000002 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000001 0.376211 -0.044051 -0.044207 2 H 0.000000 -0.046525 0.000908 0.000839 3 C -0.000105 -0.109651 0.001137 0.001569 4 H 0.000011 0.002715 0.000041 -0.000233 5 H -0.000001 0.008468 0.000156 0.000226 6 C 0.001137 0.004190 -0.000105 -0.000012 7 H 0.000156 -0.000003 -0.000001 0.000001 8 H 0.000041 0.000189 0.000011 -0.000002 9 C -0.044051 -0.000048 0.000001 0.000000 10 H 0.000908 0.000001 0.000000 0.000000 11 C 0.395827 0.000000 0.000000 0.000000 12 H -0.014892 0.000000 0.000000 0.000000 13 H 0.462152 0.000000 0.000000 0.000000 14 C 0.000000 5.771176 0.395827 0.395682 15 H 0.000000 0.395827 0.462152 -0.014892 16 H 0.000000 0.395682 -0.014892 0.457622 Mulliken atomic charges: 1 1 C 0.089321 2 H 0.263776 3 C -0.545351 4 H 0.289983 5 H 0.298278 6 C -0.545351 7 H 0.298278 8 H 0.289983 9 C 0.089321 10 H 0.263776 11 C -0.798232 12 H 0.203408 13 H 0.198817 14 C -0.798232 15 H 0.198817 16 H 0.203408 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.353097 2 H 0.000000 3 C 0.042909 4 H 0.000000 5 H 0.000000 6 C 0.042909 7 H 0.000000 8 H 0.000000 9 C 0.353097 10 H 0.000000 11 C -0.396006 12 H 0.000000 13 H 0.000000 14 C -0.396006 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1038.1681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.1177 YY= -35.6735 ZZ= -41.0154 XY= 2.8851 XZ= -7.0711 YZ= 1.3492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5155 YY= 14.9287 ZZ= 9.5868 XY= 2.8851 XZ= -7.0711 YZ= 1.3492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1770.8964 YYYY= -86.7471 ZZZZ= -116.2784 XXXY= 131.1973 XXXZ= -25.8275 YYYX= 76.2075 YYYZ= 6.6070 ZZZX= -73.7213 ZZZY= 14.5729 XXYY= -209.3723 XXZZ= -260.2893 YYZZ= -34.8883 XXYZ= 5.8133 YYXZ= -13.3517 ZZXY= 31.9231 N-N= 2.039655695396D+02 E-N=-9.440719680649D+02 KE= 2.306416250648D+02 Symmetry AG KE= 1.169013837996D+02 Symmetry AU KE= 1.137402412652D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.066370472 0.007160742 -0.081854844 2 1 0.014536161 -0.000522212 0.013162774 3 6 -0.015074232 -0.022695607 0.032999662 4 1 -0.003111948 0.015252484 -0.001446933 5 1 -0.012244964 0.002828394 -0.006927444 6 6 0.015074232 0.022695607 -0.032999662 7 1 0.012244964 -0.002828394 0.006927444 8 1 0.003111948 -0.015252484 0.001446933 9 6 0.066370472 -0.007160742 0.081854844 10 1 -0.014536161 0.000522212 -0.013162774 11 6 -0.052295698 0.000959395 -0.029967938 12 1 -0.004571432 -0.006119075 -0.002926025 13 1 -0.003421934 0.005748685 -0.003899603 14 6 0.052295698 -0.000959395 0.029967938 15 1 0.003421934 -0.005748685 0.003899603 16 1 0.004571432 0.006119075 0.002926025 ------------------------------------------------------------------- Cartesian Forces: Max 0.081854844 RMS 0.027067595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070608644 RMS 0.015185079 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 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 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 --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.372301000.000001000.000001000.00000 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=-5.22769720D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.04311288 RMS(Int)= 0.00082795 Iteration 2 RMS(Cart)= 0.00114458 RMS(Int)= 0.00056535 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00056535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01316 0.00000 0.02122 0.02122 2.04322 R2 2.91018 -0.02327 0.00000 -0.04720 -0.04720 2.86298 R3 2.91018 -0.07061 0.00000 -0.14320 -0.14320 2.76698 R4 2.02201 0.01372 0.00000 0.02212 0.02212 2.04413 R5 2.02201 0.00618 0.00000 0.00997 0.00997 2.03197 R6 2.91018 0.01992 0.00000 0.04040 0.04040 2.95058 R7 2.02201 0.00618 0.00000 0.00997 0.00997 2.03197 R8 2.02201 0.01372 0.00000 0.02212 0.02212 2.04413 R9 2.91018 -0.02327 0.00000 -0.04720 -0.04720 2.86298 R10 2.02201 0.01316 0.00000 0.02122 0.02122 2.04322 R11 2.91018 -0.07061 0.00000 -0.14320 -0.14320 2.76698 R12 2.02201 0.00259 0.00000 0.00417 0.00417 2.02618 R13 2.02201 0.00252 0.00000 0.00407 0.00407 2.02607 R14 2.02201 0.00252 0.00000 0.00407 0.00407 2.02607 R15 2.02201 0.00259 0.00000 0.00417 0.00417 2.02618 A1 2.09440 -0.02191 0.00000 -0.06551 -0.06551 2.02889 A2 2.09440 0.00748 0.00000 0.02925 0.02925 2.12365 A3 2.09440 0.01442 0.00000 0.03626 0.03626 2.13065 A4 1.91063 -0.00975 0.00000 -0.03869 -0.03931 1.87132 A5 1.91063 -0.01264 0.00000 -0.04422 -0.04569 1.86495 A6 1.91063 0.01811 0.00000 0.04810 0.04811 1.95874 A7 1.91063 0.00093 0.00000 -0.00701 -0.00858 1.90206 A8 1.91063 -0.00176 0.00000 0.00510 0.00566 1.91630 A9 1.91063 0.00511 0.00000 0.03672 0.03714 1.94777 A10 1.91063 0.00511 0.00000 0.03672 0.03714 1.94777 A11 1.91063 -0.00176 0.00000 0.00510 0.00566 1.91630 A12 1.91063 0.01811 0.00000 0.04810 0.04811 1.95874 A13 1.91063 0.00093 0.00000 -0.00701 -0.00858 1.90206 A14 1.91063 -0.01264 0.00000 -0.04422 -0.04569 1.86495 A15 1.91063 -0.00975 0.00000 -0.03869 -0.03931 1.87132 A16 2.09440 -0.02191 0.00000 -0.06551 -0.06551 2.02889 A17 2.09440 0.01442 0.00000 0.03626 0.03626 2.13065 A18 2.09440 0.00748 0.00000 0.02925 0.02925 2.12365 A19 2.09440 -0.00565 0.00000 -0.01821 -0.01828 2.07612 A20 2.09440 -0.00438 0.00000 -0.01413 -0.01420 2.08020 A21 2.09439 0.01003 0.00000 0.03234 0.03228 2.12667 A22 2.09440 -0.00438 0.00000 -0.01413 -0.01420 2.08020 A23 2.09440 -0.00565 0.00000 -0.01821 -0.01828 2.07612 A24 2.09439 0.01003 0.00000 0.03234 0.03228 2.12667 D1 -1.57080 -0.00506 0.00000 -0.02237 -0.02139 -1.59218 D2 2.61799 0.00751 0.00000 0.03698 0.03583 2.65382 D3 0.52360 -0.00211 0.00000 -0.01036 -0.01018 0.51341 D4 1.57080 -0.00505 0.00000 -0.02222 -0.02124 1.54956 D5 -0.52360 0.00752 0.00000 0.03714 0.03598 -0.48762 D6 -2.61799 -0.00209 0.00000 -0.01021 -0.01003 -2.62803 D7 -1.57080 0.00147 0.00000 0.01835 0.01835 -1.55245 D8 1.57080 -0.00021 0.00000 -0.00265 -0.00264 1.56815 D9 1.57080 0.00145 0.00000 0.01819 0.01819 1.58899 D10 -1.57080 -0.00022 0.00000 -0.00280 -0.00280 -1.57360 D11 -1.04720 -0.00125 0.00000 -0.00222 -0.00156 -1.04876 D12 1.04720 0.00193 0.00000 0.01481 0.01499 1.06219 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 -0.00319 0.00000 -0.01703 -0.01656 1.03064 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 -0.00193 0.00000 -0.01481 -0.01499 -1.06219 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 0.00319 0.00000 0.01703 0.01656 -1.03064 D19 1.04720 0.00125 0.00000 0.00222 0.00156 1.04876 D20 -0.52360 0.00211 0.00000 0.01036 0.01018 -0.51341 D21 2.61799 0.00209 0.00000 0.01021 0.01003 2.62803 D22 -2.61799 -0.00751 0.00000 -0.03698 -0.03583 -2.65382 D23 0.52360 -0.00752 0.00000 -0.03714 -0.03598 0.48762 D24 1.57080 0.00506 0.00000 0.02237 0.02139 1.59218 D25 -1.57080 0.00505 0.00000 0.02222 0.02124 -1.54956 D26 1.57080 0.00022 0.00000 0.00280 0.00280 1.57360 D27 -1.57080 -0.00145 0.00000 -0.01819 -0.01819 -1.58899 D28 -1.57080 0.00021 0.00000 0.00265 0.00264 -1.56815 D29 1.57080 -0.00147 0.00000 -0.01835 -0.01835 1.55245 Item Value Threshold Converged? Maximum Force 0.070609 0.000450 NO RMS Force 0.015185 0.000300 NO Maximum Displacement 0.105346 0.001800 NO RMS Displacement 0.043695 0.001200 NO Predicted change in Energy=-2.583784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020854 -0.001893 -0.049318 2 1 0 0.018704 0.000663 1.031183 3 6 0 1.312542 -0.007469 -0.768571 4 1 0 1.586815 1.024316 -0.942586 5 1 0 1.153961 -0.491651 -1.715478 6 6 0 2.428078 -0.718493 0.060848 7 1 0 2.586659 -0.234311 1.007756 8 1 0 2.153805 -1.750278 0.234863 9 6 0 3.761474 -0.724069 -0.658404 10 1 0 3.721916 -0.726625 -1.738905 11 6 0 5.034865 -0.725724 0.064385 12 1 0 5.484953 -1.664514 0.320758 13 1 0 5.500566 0.209489 0.305233 14 6 0 -1.294245 -0.000238 -0.772107 15 1 0 -1.759946 -0.935451 -1.012955 16 1 0 -1.744333 0.938552 -1.028480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081228 0.000000 3 C 1.515025 2.216573 0.000000 4 H 2.106094 2.720772 1.081706 0.000000 5 H 2.096697 3.012528 1.075274 1.755814 0.000000 6 C 2.554001 2.695147 1.561381 2.179905 2.197764 7 H 2.823216 2.578790 2.197764 2.527382 3.087855 8 H 2.804774 2.873774 2.179905 3.066960 2.527382 9 C 3.898530 4.169925 2.554001 2.804774 2.823216 10 H 4.169925 4.681465 2.695147 2.873774 2.578790 11 C 5.108538 5.159865 3.881416 3.995708 4.275993 12 H 5.763261 5.758246 4.619680 4.901156 4.927409 13 H 5.536829 5.533663 4.328933 4.187892 4.844362 14 C 1.464223 2.230625 2.606800 3.062561 2.669297 15 H 2.196489 2.866775 3.218860 3.878975 3.030074 16 H 2.193986 2.868823 3.210451 3.333359 3.304172 6 7 8 9 10 6 C 0.000000 7 H 1.075274 0.000000 8 H 1.081706 1.755814 0.000000 9 C 1.515025 2.096697 2.106094 0.000000 10 H 2.216573 3.012528 2.720772 1.081228 0.000000 11 C 2.606800 2.669297 3.062561 1.464223 2.230625 12 H 3.210451 3.304172 3.333359 2.193986 2.868823 13 H 3.218860 3.030074 3.878975 2.196489 2.866775 14 C 3.881416 4.275993 3.995708 5.108538 5.159865 15 H 4.328933 4.844362 4.187892 5.536829 5.533663 16 H 4.619680 4.927409 4.901156 5.763261 5.758246 11 12 13 14 15 11 C 0.000000 12 H 1.072209 0.000000 13 H 1.072151 1.874131 0.000000 14 C 6.425238 7.065529 6.882885 0.000000 15 H 6.882885 7.402627 7.467499 1.072151 0.000000 16 H 7.065529 7.801216 7.402627 1.072209 1.874131 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891164 0.361088 0.304543 2 1 0 -1.851606 0.363644 1.385044 3 6 0 -0.557768 0.355512 -0.414709 4 1 0 -0.283495 1.387297 -0.588724 5 1 0 -0.716349 -0.128670 -1.361617 6 6 0 0.557768 -0.355512 0.414709 7 1 0 0.716349 0.128670 1.361617 8 1 0 0.283495 -1.387297 0.588724 9 6 0 1.891164 -0.361088 -0.304543 10 1 0 1.851606 -0.363644 -1.385044 11 6 0 3.164555 -0.362743 0.418246 12 1 0 3.614643 -1.301533 0.674619 13 1 0 3.630256 0.572470 0.659094 14 6 0 -3.164555 0.362743 -0.418246 15 1 0 -3.630256 -0.572470 -0.659094 16 1 0 -3.614643 1.301533 -0.674619 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3021734 1.2192741 1.1929199 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 205.9989944213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.290511993 A.U. after 15 cycles Convg = 0.4145D-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 -0.043355693 0.002406128 -0.042766717 2 1 0.010152266 -0.001297537 0.009219273 3 6 -0.000947383 -0.017745873 0.019934472 4 1 -0.001484187 0.007276879 -0.001234629 5 1 -0.003126292 0.002411408 -0.004100051 6 6 0.000947383 0.017745873 -0.019934472 7 1 0.003126292 -0.002411408 0.004100051 8 1 0.001484187 -0.007276879 0.001234629 9 6 0.043355693 -0.002406128 0.042766717 10 1 -0.010152266 0.001297537 -0.009219273 11 6 -0.035536559 -0.001121722 -0.017016148 12 1 -0.000598418 -0.002089092 0.000082298 13 1 0.000850732 0.002022116 -0.002961369 14 6 0.035536559 0.001121722 0.017016148 15 1 -0.000850732 -0.002022116 0.002961369 16 1 0.000598418 0.002089092 -0.000082298 ------------------------------------------------------------------- Cartesian Forces: Max 0.043355693 RMS 0.016174165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040505228 RMS 0.008245668 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= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00239 0.00239 0.04000 Eigenvalues --- 0.04042 0.05173 0.05180 0.09264 0.09759 Eigenvalues --- 0.12692 0.12787 0.14482 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16529 0.20840 0.22000 Eigenvalues --- 0.22015 0.22451 0.23413 0.28519 0.28519 Eigenvalues --- 0.28519 0.31982 0.36838 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.374701000.000001000.000001000.00000 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=-9.16622999D-03. Quartic linear search produced a step of 0.83719. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.07120190 RMS(Int)= 0.00500281 Iteration 2 RMS(Cart)= 0.00526570 RMS(Int)= 0.00122999 Iteration 3 RMS(Cart)= 0.00003968 RMS(Int)= 0.00122950 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00122950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04322 0.00958 0.01776 0.01383 0.03159 2.07482 R2 2.86298 -0.00830 -0.03951 0.00620 -0.03331 2.82967 R3 2.76698 -0.04051 -0.11988 -0.04592 -0.16581 2.60117 R4 2.04413 0.00676 0.01852 0.00389 0.02241 2.06654 R5 2.03197 0.00299 0.00835 0.00155 0.00990 2.04187 R6 2.95058 -0.00064 0.03383 -0.03809 -0.00426 2.94632 R7 2.03197 0.00299 0.00835 0.00155 0.00990 2.04187 R8 2.04413 0.00676 0.01852 0.00389 0.02241 2.06654 R9 2.86298 -0.00830 -0.03951 0.00620 -0.03331 2.82967 R10 2.04322 0.00958 0.01776 0.01383 0.03159 2.07482 R11 2.76698 -0.04051 -0.11988 -0.04592 -0.16581 2.60117 R12 2.02618 0.00160 0.00349 0.00178 0.00528 2.03146 R13 2.02607 0.00147 0.00340 0.00145 0.00485 2.03093 R14 2.02607 0.00147 0.00340 0.00145 0.00485 2.03093 R15 2.02618 0.00160 0.00349 0.00178 0.00528 2.03146 A1 2.02889 -0.01414 -0.05484 -0.02931 -0.08474 1.94415 A2 2.12365 0.00591 0.02449 0.01878 0.04248 2.16612 A3 2.13065 0.00823 0.03035 0.01054 0.04023 2.17088 A4 1.87132 -0.00465 -0.03291 -0.00266 -0.03599 1.83533 A5 1.86495 -0.00378 -0.03825 0.03352 -0.00708 1.85786 A6 1.95874 0.00697 0.04028 -0.00269 0.03715 1.99590 A7 1.90206 -0.00065 -0.00718 -0.00842 -0.01713 1.88493 A8 1.91630 -0.00058 0.00474 -0.01342 -0.00769 1.90861 A9 1.94777 0.00223 0.03109 -0.00546 0.02551 1.97328 A10 1.94777 0.00223 0.03109 -0.00546 0.02551 1.97328 A11 1.91630 -0.00058 0.00474 -0.01342 -0.00769 1.90861 A12 1.95874 0.00697 0.04028 -0.00269 0.03715 1.99590 A13 1.90206 -0.00065 -0.00718 -0.00842 -0.01713 1.88493 A14 1.86495 -0.00378 -0.03825 0.03352 -0.00708 1.85786 A15 1.87132 -0.00465 -0.03291 -0.00266 -0.03599 1.83533 A16 2.02889 -0.01414 -0.05484 -0.02931 -0.08474 1.94415 A17 2.13065 0.00823 0.03035 0.01054 0.04023 2.17088 A18 2.12365 0.00591 0.02449 0.01878 0.04248 2.16612 A19 2.07612 -0.00083 -0.01530 0.01240 -0.00548 2.07064 A20 2.08020 -0.00128 -0.01189 0.00484 -0.00962 2.07057 A21 2.12667 0.00207 0.02702 -0.01933 0.00509 2.13176 A22 2.08020 -0.00128 -0.01189 0.00484 -0.00962 2.07057 A23 2.07612 -0.00083 -0.01530 0.01240 -0.00548 2.07064 A24 2.12667 0.00207 0.02702 -0.01933 0.00509 2.13176 D1 -1.59218 -0.00178 -0.01790 0.00022 -0.01749 -1.60967 D2 2.65382 0.00317 0.02999 -0.00545 0.02232 2.67614 D3 0.51341 -0.00136 -0.00853 -0.01975 -0.02922 0.48419 D4 1.54956 -0.00240 -0.01778 -0.06822 -0.08382 1.46574 D5 -0.48762 0.00255 0.03012 -0.07389 -0.04401 -0.53163 D6 -2.62803 -0.00199 -0.00840 -0.08819 -0.09555 -2.72358 D7 -1.55245 0.00230 0.01536 0.12639 0.14027 -1.41218 D8 1.56815 -0.00002 -0.00221 0.01491 0.01157 1.57973 D9 1.58899 0.00296 0.01523 0.19851 0.21487 1.80385 D10 -1.57360 0.00063 -0.00235 0.08704 0.08617 -1.48743 D11 -1.04876 0.00152 -0.00131 0.03732 0.03718 -1.01158 D12 1.06219 0.00177 0.01255 0.01404 0.02698 1.08917 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.03064 -0.00025 -0.01386 0.02329 0.01020 1.04085 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06219 -0.00177 -0.01255 -0.01404 -0.02698 -1.08917 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.03064 0.00025 0.01386 -0.02329 -0.01020 -1.04085 D19 1.04876 -0.00152 0.00131 -0.03732 -0.03718 1.01158 D20 -0.51341 0.00136 0.00853 0.01975 0.02922 -0.48419 D21 2.62803 0.00199 0.00840 0.08819 0.09555 2.72358 D22 -2.65382 -0.00317 -0.02999 0.00545 -0.02232 -2.67614 D23 0.48762 -0.00255 -0.03012 0.07389 0.04401 0.53163 D24 1.59218 0.00178 0.01790 -0.00022 0.01749 1.60967 D25 -1.54956 0.00240 0.01778 0.06822 0.08382 -1.46574 D26 1.57360 -0.00063 0.00235 -0.08704 -0.08617 1.48743 D27 -1.58899 -0.00296 -0.01523 -0.19851 -0.21487 -1.80385 D28 -1.56815 0.00002 0.00221 -0.01491 -0.01157 -1.57973 D29 1.55245 -0.00230 -0.01536 -0.12639 -0.14027 1.41218 Item Value Threshold Converged? Maximum Force 0.040505 0.000450 NO RMS Force 0.008246 0.000300 NO Maximum Displacement 0.197537 0.001800 NO RMS Displacement 0.073920 0.001200 NO Predicted change in Energy=-1.558409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044227 -0.063093 -0.114343 2 1 0 0.047163 -0.067288 0.979783 3 6 0 1.299550 -0.038997 -0.774558 4 1 0 1.521795 1.020101 -0.932046 5 1 0 1.172944 -0.501169 -1.742995 6 6 0 2.441070 -0.686965 0.066836 7 1 0 2.567676 -0.224793 1.035273 8 1 0 2.218825 -1.746063 0.224323 9 6 0 3.784847 -0.662869 -0.593379 10 1 0 3.693457 -0.658674 -1.687505 11 6 0 4.983373 -0.722981 0.080879 12 1 0 5.380421 -1.687521 0.340960 13 1 0 5.551566 0.181056 0.202925 14 6 0 -1.242753 -0.002981 -0.788601 15 1 0 -1.810946 -0.907018 -0.910647 16 1 0 -1.639801 0.961559 -1.048682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097945 0.000000 3 C 1.497398 2.155687 0.000000 4 H 2.072286 2.648026 1.093564 0.000000 5 H 2.079885 2.978113 1.080511 1.758863 0.000000 6 C 2.568801 2.635956 1.559126 2.181033 2.217691 7 H 2.858287 2.526039 2.217691 2.552248 3.120967 8 H 2.840508 2.846950 2.181033 3.078101 2.552248 9 C 3.905254 4.098760 2.568801 2.840508 2.858287 10 H 4.098760 4.556273 2.635956 2.846950 2.526039 11 C 5.074477 5.060052 3.843196 4.005855 4.230259 12 H 5.680921 5.610427 4.540431 4.882699 4.842847 13 H 5.610095 5.564498 4.368470 4.269802 4.839873 14 C 1.376482 2.189795 2.542597 2.951271 2.644740 15 H 2.113672 2.780547 3.232208 3.849859 3.124278 16 H 2.113944 2.831792 3.117056 3.164288 3.245485 6 7 8 9 10 6 C 0.000000 7 H 1.080511 0.000000 8 H 1.093564 1.758863 0.000000 9 C 1.497398 2.079885 2.072286 0.000000 10 H 2.155687 2.978113 2.648026 1.097945 0.000000 11 C 2.542597 2.644740 2.951271 1.376482 2.189795 12 H 3.117056 3.245485 3.164288 2.113944 2.831792 13 H 3.232208 3.124278 3.849859 2.113672 2.780547 14 C 3.843196 4.230259 4.005855 5.074477 5.060052 15 H 4.368470 4.839873 4.269802 5.610095 5.564498 16 H 4.540431 4.842847 4.882699 5.680921 5.610427 11 12 13 14 15 11 C 0.000000 12 H 1.075001 0.000000 13 H 1.074719 1.881469 0.000000 14 C 6.327641 6.926761 6.868753 0.000000 15 H 6.868753 7.341080 7.525326 1.074719 0.000000 16 H 6.926761 7.631005 7.341080 1.075001 1.881469 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.914537 0.299888 0.239518 2 1 0 -1.823147 0.295693 1.333644 3 6 0 -0.570760 0.323984 -0.420697 4 1 0 -0.348515 1.383082 -0.578185 5 1 0 -0.697366 -0.138188 -1.389134 6 6 0 0.570760 -0.323984 0.420697 7 1 0 0.697366 0.138188 1.389134 8 1 0 0.348515 -1.383082 0.578185 9 6 0 1.914537 -0.299888 -0.239518 10 1 0 1.823147 -0.295693 -1.333644 11 6 0 3.113063 -0.360000 0.434740 12 1 0 3.510111 -1.324540 0.694821 13 1 0 3.681256 0.544037 0.556786 14 6 0 -3.113063 0.360000 -0.434740 15 1 0 -3.681256 -0.544037 -0.556786 16 1 0 -3.510111 1.324540 -0.694821 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7642061 1.2418689 1.2143297 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.9304341035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.290554722 A.U. after 19 cycles Convg = 0.1842D-08 -V/T = 2.0004 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013017501 0.009780680 0.010388896 2 1 0.004135654 0.026477403 0.005175231 3 6 0.005585520 -0.039983455 0.008696674 4 1 -0.006899305 -0.000599442 0.001952513 5 1 0.002589766 0.001673419 -0.004989188 6 6 -0.005585520 0.039983455 -0.008696674 7 1 -0.002589766 -0.001673419 0.004989188 8 1 0.006899305 0.000599442 -0.001952513 9 6 -0.013017501 -0.009780680 -0.010388896 10 1 -0.004135654 -0.026477403 -0.005175231 11 6 0.011267992 0.001840466 0.015448188 12 1 0.018016769 -0.001121503 -0.026042110 13 1 -0.007571479 0.002265111 0.025721129 14 6 -0.011267992 -0.001840466 -0.015448188 15 1 0.007571479 -0.002265111 -0.025721129 16 1 -0.018016769 0.001121503 0.026042110 ------------------------------------------------------------------- Cartesian Forces: Max 0.039983455 RMS 0.014443501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028885308 RMS 0.010552290 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 2 3 Trust test= 2.74D-03 RLast= 5.29D-01 DXMaxT set to 2.12D-01 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.853 Quartic linear search produced a step of -0.40074. Iteration 1 RMS(Cart)= 0.02997232 RMS(Int)= 0.00079772 Iteration 2 RMS(Cart)= 0.00081875 RMS(Int)= 0.00024674 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00024674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07482 0.00540 -0.01266 0.00000 -0.01266 2.06216 R2 2.82967 0.00375 0.01335 0.00000 0.01335 2.84302 R3 2.60117 0.02619 0.06645 0.00000 0.06645 2.66762 R4 2.06654 -0.00226 -0.00898 0.00000 -0.00898 2.05756 R5 2.04187 0.00345 -0.00397 0.00000 -0.00397 2.03790 R6 2.94632 -0.00323 0.00171 0.00000 0.00171 2.94803 R7 2.04187 0.00345 -0.00397 0.00000 -0.00397 2.03790 R8 2.06654 -0.00226 -0.00898 0.00000 -0.00898 2.05756 R9 2.82967 0.00375 0.01335 0.00000 0.01335 2.84302 R10 2.07482 0.00540 -0.01266 0.00000 -0.01266 2.06216 R11 2.60117 0.02619 0.06645 0.00000 0.06645 2.66762 R12 2.03146 0.00136 -0.00211 0.00000 -0.00211 2.02934 R13 2.03093 0.00082 -0.00194 0.00000 -0.00194 2.02898 R14 2.03093 0.00082 -0.00194 0.00000 -0.00194 2.02898 R15 2.03146 0.00136 -0.00211 0.00000 -0.00211 2.02934 A1 1.94415 -0.00295 0.03396 0.00000 0.03411 1.97825 A2 2.16612 0.00167 -0.01702 0.00000 -0.01684 2.14928 A3 2.17088 0.00142 -0.01612 0.00000 -0.01596 2.15492 A4 1.83533 -0.00939 0.01442 0.00000 0.01441 1.84974 A5 1.85786 0.00034 0.00284 0.00000 0.00313 1.86099 A6 1.99590 0.00952 -0.01489 0.00000 -0.01480 1.98110 A7 1.88493 0.00009 0.00686 0.00000 0.00692 1.89185 A8 1.90861 0.00158 0.00308 0.00000 0.00296 1.91157 A9 1.97328 -0.00301 -0.01022 0.00000 -0.01012 1.96316 A10 1.97328 -0.00301 -0.01022 0.00000 -0.01012 1.96316 A11 1.90861 0.00158 0.00308 0.00000 0.00296 1.91157 A12 1.99590 0.00952 -0.01489 0.00000 -0.01480 1.98110 A13 1.88493 0.00009 0.00686 0.00000 0.00692 1.89185 A14 1.85786 0.00034 0.00284 0.00000 0.00313 1.86099 A15 1.83533 -0.00939 0.01442 0.00000 0.01441 1.84974 A16 1.94415 -0.00295 0.03396 0.00000 0.03411 1.97825 A17 2.17088 0.00142 -0.01612 0.00000 -0.01596 2.15492 A18 2.16612 0.00167 -0.01702 0.00000 -0.01684 2.14928 A19 2.07064 -0.00079 0.00219 0.00000 0.00280 2.07344 A20 2.07057 0.00658 0.00386 0.00000 0.00447 2.07504 A21 2.13176 -0.00625 -0.00204 0.00000 -0.00143 2.13034 A22 2.07057 0.00658 0.00386 0.00000 0.00447 2.07504 A23 2.07064 -0.00079 0.00219 0.00000 0.00280 2.07344 A24 2.13176 -0.00625 -0.00204 0.00000 -0.00143 2.13034 D1 -1.60967 -0.00296 0.00701 0.00000 0.00716 -1.60252 D2 2.67614 0.00100 -0.00894 0.00000 -0.00866 2.66748 D3 0.48419 -0.00191 0.01171 0.00000 0.01196 0.49616 D4 1.46574 -0.00070 0.03359 0.00000 0.03328 1.49902 D5 -0.53163 0.00326 0.01764 0.00000 0.01746 -0.51417 D6 -2.72358 0.00035 0.03829 0.00000 0.03809 -2.68549 D7 -1.41218 -0.02254 -0.05621 0.00000 -0.05587 -1.46805 D8 1.57973 -0.02651 -0.00464 0.00000 -0.00436 1.57537 D9 1.80385 -0.02492 -0.08610 0.00000 -0.08639 1.71747 D10 -1.48743 -0.02889 -0.03453 0.00000 -0.03487 -1.52230 D11 -1.01158 0.00553 -0.01490 0.00000 -0.01505 -1.02663 D12 1.08917 0.00477 -0.01081 0.00000 -0.01087 1.07830 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04085 0.00076 -0.00409 0.00000 -0.00418 1.03667 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.08917 -0.00477 0.01081 0.00000 0.01087 -1.07830 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04085 -0.00076 0.00409 0.00000 0.00418 -1.03667 D19 1.01158 -0.00553 0.01490 0.00000 0.01505 1.02663 D20 -0.48419 0.00191 -0.01171 0.00000 -0.01196 -0.49616 D21 2.72358 -0.00035 -0.03829 0.00000 -0.03809 2.68549 D22 -2.67614 -0.00100 0.00894 0.00000 0.00866 -2.66748 D23 0.53163 -0.00326 -0.01764 0.00000 -0.01746 0.51417 D24 1.60967 0.00296 -0.00701 0.00000 -0.00716 1.60252 D25 -1.46574 0.00070 -0.03359 0.00000 -0.03328 -1.49902 D26 1.48743 0.02889 0.03453 0.00000 0.03487 1.52230 D27 -1.80385 0.02492 0.08610 0.00000 0.08639 -1.71747 D28 -1.57973 0.02651 0.00464 0.00000 0.00436 -1.57537 D29 1.41218 0.02254 0.05621 0.00000 0.05587 1.46805 Item Value Threshold Converged? Maximum Force 0.028885 0.000450 NO RMS Force 0.010552 0.000300 NO Maximum Displacement 0.081318 0.001800 NO RMS Displacement 0.029830 0.001200 NO Predicted change in Energy=-7.383179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035546 -0.038843 -0.088040 2 1 0 0.034856 -0.040055 1.000932 3 6 0 1.304359 -0.026505 -0.772078 4 1 0 1.547515 1.022039 -0.936223 5 1 0 1.165132 -0.497863 -1.731979 6 6 0 2.436262 -0.699457 0.064356 7 1 0 2.575488 -0.228099 1.024257 8 1 0 2.193105 -1.748001 0.228501 9 6 0 3.776166 -0.687119 -0.619682 10 1 0 3.705764 -0.685907 -1.708654 11 6 0 5.004871 -0.725146 0.074274 12 1 0 5.423453 -1.679590 0.333212 13 1 0 5.533178 0.193950 0.244465 14 6 0 -1.264251 -0.000816 -0.781996 15 1 0 -1.792558 -0.919912 -0.952187 16 1 0 -1.682832 0.953628 -1.040934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091246 0.000000 3 C 1.504462 2.180684 0.000000 4 H 2.085897 2.677452 1.088812 0.000000 5 H 2.086831 2.992643 1.078412 1.757710 0.000000 6 C 2.563098 2.660589 1.560029 2.180500 2.209804 7 H 2.844385 2.547689 2.209804 2.542255 3.107848 8 H 2.826359 2.858630 2.180500 3.073514 2.542255 9 C 3.902827 4.128254 2.563098 2.826359 2.844385 10 H 4.128254 4.608096 2.660589 2.858630 2.547689 11 C 5.089515 5.101871 3.859819 4.003382 4.249448 12 H 5.715783 5.671939 4.573980 4.892153 4.877991 13 H 5.583497 5.555047 4.354868 4.238546 4.844044 14 C 1.411643 2.206366 2.568757 2.996004 2.655451 15 H 2.147119 2.815717 3.228236 3.863614 3.087739 16 H 2.146290 2.847293 3.155353 3.232768 3.270362 6 7 8 9 10 6 C 0.000000 7 H 1.078412 0.000000 8 H 1.088812 1.757710 0.000000 9 C 1.504462 2.086831 2.085897 0.000000 10 H 2.180684 2.992643 2.677452 1.091246 0.000000 11 C 2.568757 2.655451 2.996004 1.411643 2.206366 12 H 3.155353 3.270362 3.232768 2.146290 2.847293 13 H 3.228236 3.087739 3.863614 2.147119 2.815717 14 C 3.859819 4.249448 4.003382 5.089515 5.101871 15 H 4.354868 4.844044 4.238546 5.583497 5.555047 16 H 4.573980 4.877991 4.892153 5.715783 5.671939 11 12 13 14 15 11 C 0.000000 12 H 1.073882 0.000000 13 H 1.073690 1.878847 0.000000 14 C 6.368653 6.984794 6.877252 0.000000 15 H 6.877252 7.368865 7.505936 1.073690 0.000000 16 H 6.984794 7.702039 7.368865 1.073882 1.878847 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905856 0.324138 0.265821 2 1 0 -1.835454 0.322926 1.354793 3 6 0 -0.565952 0.336476 -0.418217 4 1 0 -0.322795 1.385020 -0.582362 5 1 0 -0.705178 -0.134882 -1.378118 6 6 0 0.565952 -0.336476 0.418217 7 1 0 0.705178 0.134882 1.378118 8 1 0 0.322795 -1.385020 0.582362 9 6 0 1.905856 -0.324138 -0.265821 10 1 0 1.835454 -0.322926 -1.354793 11 6 0 3.134561 -0.362165 0.428135 12 1 0 3.553143 -1.316609 0.687073 13 1 0 3.662868 0.556931 0.598326 14 6 0 -3.134561 0.362165 -0.428135 15 1 0 -3.662868 -0.556931 -0.598326 16 1 0 -3.553143 1.316609 -0.687073 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1788449 1.2320298 1.2050749 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 207.6983081048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. SCF Done: E(RHF) = -231.296754272 A.U. after 21 cycles Convg = 0.9707D-09 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015484177 0.008208036 -0.014794609 2 1 0.006864877 0.012534989 0.006730284 3 6 0.003062526 -0.029285800 0.013574418 4 1 -0.004951382 0.002733092 0.000617085 5 1 -0.000264771 0.002067852 -0.004257566 6 6 -0.003062526 0.029285800 -0.013574418 7 1 0.000264771 -0.002067852 0.004257566 8 1 0.004951382 -0.002733092 -0.000617085 9 6 0.015484177 -0.008208036 0.014794609 10 1 -0.006864877 -0.012534989 -0.006730284 11 6 -0.012681355 0.001571314 0.000269850 12 1 0.009315692 -0.000921929 -0.013655239 13 1 -0.003792602 0.001198201 0.011620198 14 6 0.012681355 -0.001571314 -0.000269850 15 1 0.003792602 -0.001198201 -0.011620198 16 1 -0.009315692 0.000921929 0.013655239 ------------------------------------------------------------------- Cartesian Forces: Max 0.029285800 RMS 0.010144801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015119591 RMS 0.005623609 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- 0.00193 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00240 0.00264 0.00278 0.00875 0.03874 Eigenvalues --- 0.03982 0.05114 0.05167 0.09510 0.09867 Eigenvalues --- 0.12768 0.12844 0.15046 0.15990 0.16000 Eigenvalues --- 0.16000 0.16336 0.16681 0.21090 0.22002 Eigenvalues --- 0.22014 0.22257 0.28426 0.28519 0.28519 Eigenvalues --- 0.31856 0.35278 0.37106 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37425 0.450771000.000001000.000001000.00000 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=-3.87745366D-02. Quartic linear search produced a step of 0.17728. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.234 Iteration 1 RMS(Cart)= 0.02762621 RMS(Int)= 0.00058489 Iteration 2 RMS(Cart)= 0.00061746 RMS(Int)= 0.00006209 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00006209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06216 0.00715 -0.00224 0.01784 0.01559 2.07775 R2 2.84302 -0.00172 0.00237 -0.01091 -0.00854 2.83448 R3 2.66762 -0.00715 0.01178 -0.07302 -0.06124 2.60638 R4 2.05756 0.00143 -0.00159 0.00941 0.00781 2.06537 R5 2.03790 0.00292 -0.00070 0.00514 0.00444 2.04234 R6 2.94803 -0.00174 0.00030 -0.01162 -0.01131 2.93671 R7 2.03790 0.00292 -0.00070 0.00514 0.00444 2.04234 R8 2.05756 0.00143 -0.00159 0.00941 0.00781 2.06537 R9 2.84302 -0.00172 0.00237 -0.01091 -0.00854 2.83448 R10 2.06216 0.00715 -0.00224 0.01784 0.01559 2.07775 R11 2.66762 -0.00715 0.01178 -0.07302 -0.06124 2.60638 R12 2.02934 0.00116 -0.00037 0.00276 0.00239 2.03173 R13 2.02898 0.00100 -0.00034 0.00250 0.00216 2.03114 R14 2.02898 0.00100 -0.00034 0.00250 0.00216 2.03114 R15 2.02934 0.00116 -0.00037 0.00276 0.00239 2.03173 A1 1.97825 -0.00798 0.00605 -0.04059 -0.03457 1.94368 A2 2.14928 0.00432 -0.00299 0.02231 0.01930 2.16858 A3 2.15492 0.00371 -0.00283 0.01841 0.01555 2.17047 A4 1.84974 -0.00757 0.00255 -0.01962 -0.01704 1.83270 A5 1.86099 -0.00189 0.00055 0.00162 0.00198 1.86297 A6 1.98110 0.00877 -0.00262 0.01794 0.01525 1.99634 A7 1.89185 -0.00022 0.00123 -0.00721 -0.00600 1.88584 A8 1.91157 0.00069 0.00052 -0.00209 -0.00147 1.91009 A9 1.96316 -0.00053 -0.00179 0.00694 0.00503 1.96819 A10 1.96316 -0.00053 -0.00179 0.00694 0.00503 1.96819 A11 1.91157 0.00069 0.00052 -0.00209 -0.00147 1.91009 A12 1.98110 0.00877 -0.00262 0.01794 0.01525 1.99634 A13 1.89185 -0.00022 0.00123 -0.00721 -0.00600 1.88584 A14 1.86099 -0.00189 0.00055 0.00162 0.00198 1.86297 A15 1.84974 -0.00757 0.00255 -0.01962 -0.01704 1.83270 A16 1.97825 -0.00798 0.00605 -0.04059 -0.03457 1.94368 A17 2.15492 0.00371 -0.00283 0.01841 0.01555 2.17047 A18 2.14928 0.00432 -0.00299 0.02231 0.01930 2.16858 A19 2.07344 -0.00024 0.00050 0.00163 0.00202 2.07546 A20 2.07504 0.00216 0.00079 0.00027 0.00096 2.07600 A21 2.13034 -0.00225 -0.00025 -0.00403 -0.00439 2.12595 A22 2.07504 0.00216 0.00079 0.00027 0.00096 2.07600 A23 2.07344 -0.00024 0.00050 0.00163 0.00202 2.07546 A24 2.13034 -0.00225 -0.00025 -0.00403 -0.00439 2.12595 D1 -1.60252 -0.00277 0.00127 -0.00872 -0.00737 -1.60989 D2 2.66748 0.00187 -0.00154 0.00790 0.00639 2.67386 D3 0.49616 -0.00186 0.00212 -0.01397 -0.01187 0.48429 D4 1.49902 -0.00150 0.00590 -0.00454 0.00138 1.50040 D5 -0.51417 0.00315 0.00310 0.01208 0.01514 -0.49903 D6 -2.68549 -0.00058 0.00675 -0.00979 -0.00311 -2.68860 D7 -1.46805 -0.01024 -0.00991 -0.03959 -0.04946 -1.51751 D8 1.57537 -0.01400 -0.00077 -0.06373 -0.06446 1.51091 D9 1.71747 -0.01136 -0.01531 -0.04276 -0.05812 1.65935 D10 -1.52230 -0.01512 -0.00618 -0.06691 -0.07312 -1.59542 D11 -1.02663 0.00365 -0.00267 0.02080 0.01821 -1.00841 D12 1.07830 0.00350 -0.00193 0.01479 0.01289 1.09119 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.03667 0.00015 -0.00074 0.00601 0.00532 1.04199 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.07830 -0.00350 0.00193 -0.01479 -0.01289 -1.09119 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.03667 -0.00015 0.00074 -0.00601 -0.00532 -1.04199 D19 1.02663 -0.00365 0.00267 -0.02080 -0.01821 1.00841 D20 -0.49616 0.00186 -0.00212 0.01397 0.01187 -0.48429 D21 2.68549 0.00058 -0.00675 0.00979 0.00311 2.68860 D22 -2.66748 -0.00187 0.00154 -0.00790 -0.00639 -2.67386 D23 0.51417 -0.00315 -0.00310 -0.01208 -0.01514 0.49903 D24 1.60252 0.00277 -0.00127 0.00872 0.00737 1.60989 D25 -1.49902 0.00150 -0.00590 0.00454 -0.00138 -1.50040 D26 1.52230 0.01512 0.00618 0.06691 0.07312 1.59542 D27 -1.71747 0.01136 0.01531 0.04276 0.05812 -1.65935 D28 -1.57537 0.01400 0.00077 0.06373 0.06446 -1.51091 D29 1.46805 0.01024 0.00991 0.03959 0.04946 1.51751 Item Value Threshold Converged? Maximum Force 0.015120 0.000450 NO RMS Force 0.005624 0.000300 NO Maximum Displacement 0.087697 0.001800 NO RMS Displacement 0.027764 0.001200 NO Predicted change in Energy=-8.995993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038565 -0.029614 -0.107053 2 1 0 0.058464 -0.020986 0.988121 3 6 0 1.304626 -0.036262 -0.774597 4 1 0 1.540722 1.017043 -0.945891 5 1 0 1.171780 -0.510431 -1.736659 6 6 0 2.435994 -0.689700 0.066875 7 1 0 2.568840 -0.215531 1.028937 8 1 0 2.199898 -1.743005 0.238169 9 6 0 3.779185 -0.696348 -0.600669 10 1 0 3.682156 -0.704976 -1.695843 11 6 0 4.982708 -0.727810 0.072263 12 1 0 5.433607 -1.679966 0.286805 13 1 0 5.491218 0.197759 0.272277 14 6 0 -1.242088 0.001848 -0.779985 15 1 0 -1.750598 -0.923721 -0.979999 16 1 0 -1.692987 0.954004 -0.994527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099498 0.000000 3 C 1.499941 2.158779 0.000000 4 H 2.072025 2.648583 1.092948 0.000000 5 H 2.086081 2.983865 1.080762 1.759149 0.000000 6 C 2.566984 2.636004 1.554042 2.177194 2.209775 7 H 2.850193 2.518233 2.209775 2.544839 3.112436 8 H 2.840000 2.848423 2.177194 3.074796 2.544839 9 C 3.906841 4.101723 2.566984 2.840000 2.850193 10 H 4.101723 4.560992 2.636004 2.848423 2.518233 11 C 5.072752 5.058317 3.837146 3.991041 4.224052 12 H 5.729175 5.668881 4.569115 4.893664 4.860595 13 H 5.547440 5.484077 4.321836 4.214449 4.816109 14 C 1.379237 2.195030 2.547005 2.966846 2.646585 15 H 2.119556 2.821548 3.188130 3.821062 3.046906 16 H 2.119487 2.819411 3.164598 3.234689 3.301850 6 7 8 9 10 6 C 0.000000 7 H 1.080762 0.000000 8 H 1.092948 1.759149 0.000000 9 C 1.499941 2.086081 2.072025 0.000000 10 H 2.158779 2.983865 2.648583 1.099498 0.000000 11 C 2.547005 2.646585 2.966846 1.379237 2.195030 12 H 3.164598 3.301850 3.234689 2.119487 2.819411 13 H 3.188130 3.046906 3.821062 2.119556 2.821548 14 C 3.837146 4.224052 3.991041 5.072752 5.058317 15 H 4.321836 4.816109 4.214449 5.547440 5.484077 16 H 4.569115 4.860595 4.893664 5.729175 5.668881 11 12 13 14 15 11 C 0.000000 12 H 1.075146 0.000000 13 H 1.074833 1.878665 0.000000 14 C 6.325093 6.966451 6.817848 0.000000 15 H 6.817848 7.334133 7.434368 1.074833 0.000000 16 H 6.966451 7.705059 7.334133 1.075146 1.878665 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908875 0.333367 0.246808 2 1 0 -1.811846 0.341995 1.341982 3 6 0 -0.565684 0.326719 -0.420736 4 1 0 -0.329588 1.380024 -0.592030 5 1 0 -0.698530 -0.147450 -1.382798 6 6 0 0.565684 -0.326719 0.420736 7 1 0 0.698530 0.147450 1.382798 8 1 0 0.329588 -1.380024 0.592030 9 6 0 1.908875 -0.333367 -0.246808 10 1 0 1.811846 -0.341995 -1.341982 11 6 0 3.112398 -0.364829 0.426124 12 1 0 3.563297 -1.316985 0.640666 13 1 0 3.620908 0.560740 0.626138 14 6 0 -3.112398 0.364829 -0.426124 15 1 0 -3.620908 -0.560740 -0.626138 16 1 0 -3.563297 1.316985 -0.640666 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5788606 1.2424325 1.2165013 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.8562539173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. SCF Done: E(RHF) = -231.300797790 A.U. after 21 cycles Convg = 0.1802D-08 -V/T = 2.0006 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003771060 0.002859084 0.004002406 2 1 0.003469845 -0.003101157 0.004777720 3 6 0.008016350 -0.008469639 0.003226889 4 1 -0.001837240 0.001278879 -0.001369652 5 1 0.000260415 0.002517761 -0.001229541 6 6 -0.008016350 0.008469639 -0.003226889 7 1 -0.000260415 -0.002517761 0.001229541 8 1 0.001837240 -0.001278879 0.001369652 9 6 -0.003771060 -0.002859084 -0.004002406 10 1 -0.003469845 0.003101157 -0.004777720 11 6 0.006065533 -0.000756417 0.010447137 12 1 0.002027648 0.000812420 0.001095510 13 1 0.004075221 -0.000945000 -0.002825309 14 6 -0.006065533 0.000756417 -0.010447137 15 1 -0.004075221 0.000945000 0.002825309 16 1 -0.002027648 -0.000812420 -0.001095510 ------------------------------------------------------------------- Cartesian Forces: Max 0.010447137 RMS 0.004193612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014891636 RMS 0.003275324 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 2 3 4 5 Trust test= 4.49D-01 RLast= 2.14D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00219 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00239 0.00279 0.00292 0.03665 0.03759 Eigenvalues --- 0.05058 0.05086 0.09576 0.09665 0.12658 Eigenvalues --- 0.12948 0.14400 0.15631 0.15994 0.16000 Eigenvalues --- 0.16000 0.16512 0.19150 0.21393 0.22001 Eigenvalues --- 0.22017 0.26487 0.28519 0.28519 0.28581 Eigenvalues --- 0.32352 0.35002 0.37227 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37281 Eigenvalues --- 0.37719 0.442081000.000001000.000001000.00000 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=-5.78390679D-03. Quartic linear search produced a step of -0.14185. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.02643488 RMS(Int)= 0.00130461 Iteration 2 RMS(Cart)= 0.00111816 RMS(Int)= 0.00083440 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00083440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 0.00504 -0.00221 0.00568 0.00347 2.08122 R2 2.83448 0.00444 0.00121 0.00180 0.00301 2.83748 R3 2.60638 0.01489 0.00869 0.00477 0.01346 2.61984 R4 2.06537 0.00105 -0.00111 0.00204 0.00093 2.06630 R5 2.04234 -0.00004 -0.00063 0.00076 0.00013 2.04248 R6 2.93671 -0.00317 0.00160 -0.00218 -0.00058 2.93614 R7 2.04234 -0.00004 -0.00063 0.00076 0.00013 2.04248 R8 2.06537 0.00105 -0.00111 0.00204 0.00093 2.06630 R9 2.83448 0.00444 0.00121 0.00180 0.00301 2.83748 R10 2.07775 0.00504 -0.00221 0.00568 0.00347 2.08122 R11 2.60638 0.01489 0.00869 0.00477 0.01346 2.61984 R12 2.03173 0.00035 -0.00034 0.00060 0.00026 2.03200 R13 2.03114 0.00059 -0.00031 0.00075 0.00044 2.03158 R14 2.03114 0.00059 -0.00031 0.00075 0.00044 2.03158 R15 2.03173 0.00035 -0.00034 0.00060 0.00026 2.03200 A1 1.94368 -0.00414 0.00490 -0.01216 -0.00726 1.93642 A2 2.16858 0.00232 -0.00274 0.00749 0.00474 2.17332 A3 2.17047 0.00182 -0.00221 0.00493 0.00271 2.17318 A4 1.83270 -0.00199 0.00242 -0.01178 -0.00937 1.82333 A5 1.86297 0.00005 -0.00028 0.00239 0.00208 1.86505 A6 1.99634 0.00095 -0.00216 0.00613 0.00395 2.00029 A7 1.88584 -0.00130 0.00085 -0.00726 -0.00641 1.87944 A8 1.91009 0.00087 0.00021 -0.00011 0.00010 1.91020 A9 1.96819 0.00106 -0.00071 0.00851 0.00778 1.97596 A10 1.96819 0.00106 -0.00071 0.00851 0.00778 1.97596 A11 1.91009 0.00087 0.00021 -0.00011 0.00010 1.91020 A12 1.99634 0.00095 -0.00216 0.00613 0.00395 2.00029 A13 1.88584 -0.00130 0.00085 -0.00726 -0.00641 1.87944 A14 1.86297 0.00005 -0.00028 0.00239 0.00208 1.86505 A15 1.83270 -0.00199 0.00242 -0.01178 -0.00937 1.82333 A16 1.94368 -0.00414 0.00490 -0.01216 -0.00726 1.93642 A17 2.17047 0.00182 -0.00221 0.00493 0.00271 2.17318 A18 2.16858 0.00232 -0.00274 0.00749 0.00474 2.17332 A19 2.07546 0.00168 -0.00029 -0.00237 -0.00541 2.07006 A20 2.07600 0.00121 -0.00014 -0.00265 -0.00554 2.07045 A21 2.12595 -0.00325 0.00062 -0.00917 -0.01139 2.11456 A22 2.07600 0.00121 -0.00014 -0.00265 -0.00554 2.07045 A23 2.07546 0.00168 -0.00029 -0.00237 -0.00541 2.07006 A24 2.12595 -0.00325 0.00062 -0.00917 -0.01139 2.11456 D1 -1.60989 -0.00138 0.00105 -0.02310 -0.02206 -1.63195 D2 2.67386 0.00097 -0.00091 -0.01059 -0.01150 2.66237 D3 0.48429 -0.00111 0.00168 -0.02772 -0.02604 0.45825 D4 1.50040 -0.00126 -0.00020 -0.01430 -0.01450 1.48590 D5 -0.49903 0.00109 -0.00215 -0.00179 -0.00395 -0.50297 D6 -2.68860 -0.00098 0.00044 -0.01892 -0.01848 -2.70709 D7 -1.51751 0.00386 0.00702 0.07722 0.08392 -1.43359 D8 1.51091 0.00012 0.00914 -0.06184 -0.05238 1.45853 D9 1.65935 0.00383 0.00824 0.06765 0.07557 1.73492 D10 -1.59542 0.00010 0.01037 -0.07141 -0.06073 -1.65615 D11 -1.00841 0.00166 -0.00258 0.01483 0.01227 -0.99615 D12 1.09119 0.00131 -0.00183 0.01113 0.00931 1.10050 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04199 0.00035 -0.00076 0.00370 0.00296 1.04495 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09119 -0.00131 0.00183 -0.01113 -0.00931 -1.10050 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04199 -0.00035 0.00076 -0.00370 -0.00296 -1.04495 D19 1.00841 -0.00166 0.00258 -0.01483 -0.01227 0.99615 D20 -0.48429 0.00111 -0.00168 0.02772 0.02604 -0.45825 D21 2.68860 0.00098 -0.00044 0.01892 0.01848 2.70709 D22 -2.67386 -0.00097 0.00091 0.01059 0.01150 -2.66237 D23 0.49903 -0.00109 0.00215 0.00179 0.00395 0.50297 D24 1.60989 0.00138 -0.00105 0.02310 0.02206 1.63195 D25 -1.50040 0.00126 0.00020 0.01430 0.01450 -1.48590 D26 1.59542 -0.00010 -0.01037 0.07141 0.06073 1.65615 D27 -1.65935 -0.00383 -0.00824 -0.06765 -0.07557 -1.73492 D28 -1.51091 -0.00012 -0.00914 0.06184 0.05238 -1.45853 D29 1.51751 -0.00386 -0.00702 -0.07722 -0.08392 1.43359 Item Value Threshold Converged? Maximum Force 0.014892 0.000450 NO RMS Force 0.003275 0.000300 NO Maximum Displacement 0.077907 0.001800 NO RMS Displacement 0.026073 0.001200 NO Predicted change in Energy=-1.800572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045395 -0.034057 -0.126951 2 1 0 0.048744 -0.038716 0.970343 3 6 0 1.305810 -0.043942 -0.781737 4 1 0 1.532963 1.011445 -0.955434 5 1 0 1.183387 -0.516457 -1.746071 6 6 0 2.434810 -0.682020 0.074015 7 1 0 2.557233 -0.209505 1.038349 8 1 0 2.207657 -1.737407 0.247712 9 6 0 3.786015 -0.691905 -0.580771 10 1 0 3.691876 -0.687246 -1.678065 11 6 0 4.990613 -0.732248 0.104289 12 1 0 5.459543 -1.686392 0.265384 13 1 0 5.532445 0.185111 0.247958 14 6 0 -1.249993 0.006286 -0.812011 15 1 0 -1.791825 -0.911073 -0.955680 16 1 0 -1.718923 0.960431 -0.973106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101335 0.000000 3 C 1.501532 2.156392 0.000000 4 H 2.066561 2.648464 1.093440 0.000000 5 H 2.089058 2.982375 1.080832 1.755505 0.000000 6 C 2.571315 2.628793 1.553736 2.177364 2.214991 7 H 2.856988 2.515216 2.214991 2.552453 3.120044 8 H 2.849213 2.840537 2.177364 3.075542 2.552453 9 C 3.913876 4.098756 2.571315 2.849213 2.856988 10 H 4.098756 4.550502 2.628793 2.840537 2.515216 11 C 5.089432 5.064889 3.851828 4.014825 4.238558 12 H 5.760944 5.699872 4.587767 4.918003 4.868286 13 H 5.594720 5.535604 4.356281 4.257562 4.835562 14 C 1.386358 2.205795 2.556476 2.962391 2.658395 15 H 2.122726 2.803261 3.221415 3.840611 3.103599 16 H 2.122658 2.810682 3.192866 3.252334 3.346950 6 7 8 9 10 6 C 0.000000 7 H 1.080832 0.000000 8 H 1.093440 1.755505 0.000000 9 C 1.501532 2.089058 2.066561 0.000000 10 H 2.156392 2.982375 2.648464 1.101335 0.000000 11 C 2.556476 2.658395 2.962391 1.386358 2.205795 12 H 3.192866 3.346950 3.252334 2.122658 2.810682 13 H 3.221415 3.103599 3.840611 2.122726 2.803261 14 C 3.851828 4.238558 4.014825 5.089432 5.064889 15 H 4.356281 4.835562 4.257562 5.594720 5.535604 16 H 4.587767 4.868286 4.918003 5.760944 5.699872 11 12 13 14 15 11 C 0.000000 12 H 1.075285 0.000000 13 H 1.075068 1.873004 0.000000 14 C 6.350606 7.003128 6.867094 0.000000 15 H 6.867094 7.394218 7.503019 1.075068 0.000000 16 H 7.003128 7.750477 7.394218 1.075285 1.873004 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915705 0.328924 0.226910 2 1 0 -1.821566 0.324265 1.324204 3 6 0 -0.564500 0.319039 -0.427876 4 1 0 -0.337347 1.374426 -0.601573 5 1 0 -0.686923 -0.153476 -1.392210 6 6 0 0.564500 -0.319039 0.427876 7 1 0 0.686923 0.153476 1.392210 8 1 0 0.337347 -1.374426 0.601573 9 6 0 1.915705 -0.328924 -0.226910 10 1 0 1.821566 -0.324265 -1.324204 11 6 0 3.120303 -0.369267 0.458150 12 1 0 3.589233 -1.323412 0.619245 13 1 0 3.662135 0.548092 0.601819 14 6 0 -3.120303 0.369267 -0.458150 15 1 0 -3.662135 -0.548092 -0.601819 16 1 0 -3.589233 1.323412 -0.619245 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7957510 1.2327556 1.2068672 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.3602046190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. SCF Done: E(RHF) = -231.302925534 A.U. after 20 cycles Convg = 0.8941D-08 -V/T = 2.0008 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000997006 0.001080947 0.003982071 2 1 0.002694110 0.000017312 0.003924144 3 6 0.005876843 -0.008976161 0.003837263 4 1 -0.002048557 0.001159387 -0.001169004 5 1 0.000213827 0.001842772 -0.001195295 6 6 -0.005876843 0.008976161 -0.003837263 7 1 -0.000213827 -0.001842772 0.001195295 8 1 0.002048557 -0.001159387 0.001169004 9 6 -0.000997006 -0.001080947 -0.003982071 10 1 -0.002694110 -0.000017312 -0.003924144 11 6 -0.001113576 -0.001186618 0.011819673 12 1 0.003563978 0.000490376 -0.002473539 13 1 0.003019648 -0.000488106 -0.001787929 14 6 0.001113576 0.001186618 -0.011819673 15 1 -0.003019648 0.000488106 0.001787929 16 1 -0.003563978 -0.000490376 0.002473539 ------------------------------------------------------------------- Cartesian Forces: Max 0.011819673 RMS 0.003852783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008522190 RMS 0.002284637 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 2 3 4 5 6 Trust test= 1.18D+00 RLast= 2.10D-01 DXMaxT set to 3.00D-01 Eigenvalues --- -5.23055 0.00012 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00238 0.00309 0.00504 0.03706 Eigenvalues --- 0.04019 0.05047 0.05067 0.09699 0.09726 Eigenvalues --- 0.12766 0.12986 0.14751 0.15835 0.15996 Eigenvalues --- 0.16000 0.16000 0.16533 0.19104 0.21764 Eigenvalues --- 0.22001 0.22005 0.27933 0.28519 0.28519 Eigenvalues --- 0.31519 0.34074 0.35047 0.37184 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37359 0.383401000.000001000.000001000.00000 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=-5.23056278D+00. Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.07951196 RMS(Int)= 0.00107983 Iteration 2 RMS(Cart)= 0.00174839 RMS(Int)= 0.00011159 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00011156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08122 0.00414 0.00000 0.01925 0.01925 2.10047 R2 2.83748 0.00177 0.00000 0.05785 0.05785 2.89534 R3 2.61984 0.00852 0.00000 0.13949 0.13949 2.75933 R4 2.06630 0.00088 0.00000 0.00356 0.00356 2.06987 R5 2.04248 0.00024 0.00000 -0.00599 -0.00599 2.03648 R6 2.93614 -0.00416 0.00000 0.02152 0.02152 2.95766 R7 2.04248 0.00024 0.00000 -0.00599 -0.00599 2.03648 R8 2.06630 0.00088 0.00000 0.00356 0.00356 2.06987 R9 2.83748 0.00177 0.00000 0.05785 0.05785 2.89534 R10 2.08122 0.00414 0.00000 0.01925 0.01925 2.10047 R11 2.61984 0.00852 0.00000 0.13949 0.13949 2.75933 R12 2.03200 0.00075 0.00000 -0.00843 -0.00843 2.02356 R13 2.03158 0.00087 0.00000 -0.00582 -0.00582 2.02576 R14 2.03158 0.00087 0.00000 -0.00582 -0.00582 2.02576 R15 2.03200 0.00075 0.00000 -0.00843 -0.00843 2.02356 A1 1.93642 -0.00185 0.00000 -0.05010 -0.05011 1.88631 A2 2.17332 0.00300 0.00000 -0.01428 -0.01429 2.15903 A3 2.17318 -0.00116 0.00000 0.06453 0.06452 2.23770 A4 1.82333 -0.00221 0.00000 0.00437 0.00435 1.82768 A5 1.86505 -0.00007 0.00000 0.00206 0.00207 1.86712 A6 2.00029 0.00130 0.00000 -0.00756 -0.00756 1.99273 A7 1.87944 -0.00102 0.00000 -0.00652 -0.00651 1.87293 A8 1.91020 0.00104 0.00000 -0.00336 -0.00336 1.90684 A9 1.97596 0.00059 0.00000 0.01046 0.01047 1.98643 A10 1.97596 0.00059 0.00000 0.01046 0.01047 1.98643 A11 1.91020 0.00104 0.00000 -0.00336 -0.00336 1.90684 A12 2.00029 0.00130 0.00000 -0.00756 -0.00756 1.99273 A13 1.87944 -0.00102 0.00000 -0.00652 -0.00651 1.87293 A14 1.86505 -0.00007 0.00000 0.00206 0.00207 1.86712 A15 1.82333 -0.00221 0.00000 0.00437 0.00435 1.82768 A16 1.93642 -0.00185 0.00000 -0.05010 -0.05011 1.88631 A17 2.17318 -0.00116 0.00000 0.06453 0.06452 2.23770 A18 2.17332 0.00300 0.00000 -0.01428 -0.01429 2.15903 A19 2.07006 0.00091 0.00000 0.01441 0.01404 2.08410 A20 2.07045 0.00053 0.00000 0.01228 0.01191 2.08237 A21 2.11456 -0.00265 0.00000 -0.01604 -0.01642 2.09814 A22 2.07045 0.00053 0.00000 0.01228 0.01191 2.08237 A23 2.07006 0.00091 0.00000 0.01441 0.01404 2.08410 A24 2.11456 -0.00265 0.00000 -0.01604 -0.01642 2.09814 D1 -1.63195 -0.00123 0.00000 -0.00348 -0.00345 -1.63540 D2 2.66237 0.00094 0.00000 0.00104 0.00106 2.66343 D3 0.45825 -0.00071 0.00000 -0.00890 -0.00889 0.44937 D4 1.48590 -0.00139 0.00000 0.00269 0.00268 1.48858 D5 -0.50297 0.00077 0.00000 0.00722 0.00720 -0.49578 D6 -2.70709 -0.00087 0.00000 -0.00273 -0.00275 -2.70984 D7 -1.43359 0.00232 0.00000 0.03504 0.03503 -1.39856 D8 1.45853 -0.00336 0.00000 0.07903 0.07909 1.53762 D9 1.73492 0.00258 0.00000 0.02830 0.02824 1.76316 D10 -1.65615 -0.00309 0.00000 0.07229 0.07230 -1.58385 D11 -0.99615 0.00144 0.00000 0.00532 0.00531 -0.99084 D12 1.10050 0.00126 0.00000 0.00155 0.00153 1.10203 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04495 0.00018 0.00000 0.00377 0.00378 1.04873 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.10050 -0.00126 0.00000 -0.00155 -0.00153 -1.10203 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04495 -0.00018 0.00000 -0.00377 -0.00378 -1.04873 D19 0.99615 -0.00144 0.00000 -0.00532 -0.00531 0.99084 D20 -0.45825 0.00071 0.00000 0.00890 0.00889 -0.44937 D21 2.70709 0.00087 0.00000 0.00273 0.00275 2.70984 D22 -2.66237 -0.00094 0.00000 -0.00104 -0.00106 -2.66343 D23 0.50297 -0.00077 0.00000 -0.00722 -0.00720 0.49578 D24 1.63195 0.00123 0.00000 0.00348 0.00345 1.63540 D25 -1.48590 0.00139 0.00000 -0.00269 -0.00268 -1.48858 D26 1.65615 0.00309 0.00000 -0.07229 -0.07230 1.58385 D27 -1.73492 -0.00258 0.00000 -0.02830 -0.02824 -1.76316 D28 -1.45853 0.00336 0.00000 -0.07903 -0.07909 -1.53762 D29 1.43359 -0.00232 0.00000 -0.03504 -0.03503 1.39856 Item Value Threshold Converged? Maximum Force 0.008522 0.000450 NO RMS Force 0.002285 0.000300 NO Maximum Displacement 0.287684 0.001800 NO RMS Displacement 0.079904 0.001200 NO Predicted change in Energy=-2.374140D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077526 -0.034028 -0.154755 2 1 0 0.052193 -0.057040 0.948929 3 6 0 1.313451 -0.037668 -0.797127 4 1 0 1.549712 1.020115 -0.955287 5 1 0 1.210115 -0.491929 -1.768890 6 6 0 2.427169 -0.688294 0.089405 7 1 0 2.530505 -0.234033 1.061167 8 1 0 2.190908 -1.746077 0.247565 9 6 0 3.818146 -0.691934 -0.552967 10 1 0 3.688427 -0.668922 -1.656651 11 6 0 5.118666 -0.740151 0.109169 12 1 0 5.574825 -1.689227 0.303694 13 1 0 5.684681 0.163386 0.220530 14 6 0 -1.378046 0.014189 -0.816891 15 1 0 -1.944061 -0.889348 -0.928252 16 1 0 -1.834205 0.963265 -1.011416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111519 0.000000 3 C 1.532146 2.154033 0.000000 4 H 2.097611 2.651200 1.095326 0.000000 5 H 2.114976 2.986042 1.077661 1.750301 0.000000 6 C 2.600226 2.603416 1.565126 2.186314 2.230031 7 H 2.884492 2.487158 2.230031 2.569227 3.133555 8 H 2.870325 2.814047 2.186314 3.083796 2.569227 9 C 3.970853 4.103801 2.600226 2.870325 2.884492 10 H 4.103801 4.515046 2.603416 2.814047 2.487158 11 C 5.250589 5.180829 3.974232 4.119349 4.343443 12 H 5.907532 5.794810 4.700932 5.012694 4.977933 13 H 5.777788 5.683667 4.492627 4.383434 4.940544 14 C 1.460172 2.273495 2.692069 3.098840 2.803754 15 H 2.194043 2.863839 3.369560 3.981612 3.288379 16 H 2.194170 2.905594 3.309913 3.384860 3.458213 6 7 8 9 10 6 C 0.000000 7 H 1.077661 0.000000 8 H 1.095326 1.750301 0.000000 9 C 1.532146 2.114976 2.097611 0.000000 10 H 2.154033 2.986042 2.651200 1.111519 0.000000 11 C 2.692069 2.803754 3.098840 1.460172 2.273495 12 H 3.309913 3.458213 3.384860 2.194170 2.905594 13 H 3.369560 3.288379 3.981612 2.194043 2.863839 14 C 3.974232 4.343443 4.119349 5.250589 5.180829 15 H 4.492627 4.940544 4.383434 5.777788 5.683667 16 H 4.700932 4.977933 5.012694 5.907532 5.794810 11 12 13 14 15 11 C 0.000000 12 H 1.070824 0.000000 13 H 1.071986 1.857730 0.000000 14 C 6.605596 7.245672 7.140071 0.000000 15 H 7.140071 7.661014 7.786247 1.071986 0.000000 16 H 7.245672 7.978656 7.661014 1.070824 1.857730 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947836 0.328953 0.199106 2 1 0 -1.818117 0.305941 1.302790 3 6 0 -0.556859 0.325313 -0.443266 4 1 0 -0.320598 1.383096 -0.601426 5 1 0 -0.660195 -0.128948 -1.415028 6 6 0 0.556859 -0.325313 0.443266 7 1 0 0.660195 0.128948 1.415028 8 1 0 0.320598 -1.383096 0.601426 9 6 0 1.947836 -0.328953 -0.199106 10 1 0 1.818117 -0.305941 -1.302790 11 6 0 3.248356 -0.377170 0.463030 12 1 0 3.704515 -1.326246 0.657555 13 1 0 3.814371 0.526367 0.574391 14 6 0 -3.248356 0.377170 -0.463030 15 1 0 -3.814371 -0.526367 -0.574391 16 1 0 -3.704515 1.326246 -0.657555 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9138922 1.1575199 1.1343741 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 203.5424351913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.290591552 A.U. after 16 cycles Convg = 0.7857D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024474220 0.002465211 -0.004127583 2 1 -0.002397291 0.014008722 -0.004119776 3 6 -0.007385375 -0.016876426 0.007445758 4 1 -0.005437991 -0.000548232 0.001387677 5 1 0.001613286 -0.000999789 -0.004338387 6 6 0.007385375 0.016876426 -0.007445758 7 1 -0.001613286 0.000999789 0.004338387 8 1 0.005437991 0.000548232 -0.001387677 9 6 0.024474220 -0.002465211 0.004127583 10 1 0.002397291 -0.014008722 0.004119776 11 6 -0.045329666 0.002016525 -0.005656580 12 1 0.004892299 -0.003999106 -0.014804309 13 1 -0.005602727 0.004468744 0.009094364 14 6 0.045329666 -0.002016525 0.005656580 15 1 0.005602727 -0.004468744 -0.009094364 16 1 -0.004892299 0.003999106 0.014804309 ------------------------------------------------------------------- Cartesian Forces: Max 0.045329666 RMS 0.012540084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046242593 RMS 0.010395891 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 2 3 4 5 7 6 Trust test=-5.20D-02 RLast= 3.00D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00001 0.00234 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00301 0.00409 0.03716 0.03912 Eigenvalues --- 0.05051 0.05073 0.09571 0.09679 0.12628 Eigenvalues --- 0.12956 0.14642 0.15701 0.15998 0.16000 Eigenvalues --- 0.16000 0.16532 0.19068 0.21454 0.21980 Eigenvalues --- 0.22000 0.26265 0.28126 0.28519 0.28519 Eigenvalues --- 0.31519 0.35005 0.37113 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37356 Eigenvalues --- 0.37690 0.429371000.000001000.000001000.00000 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=-9.51744252D-03. Quartic linear search produced a step of -0.93672. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.157 Iteration 1 RMS(Cart)= 0.07278722 RMS(Int)= 0.00170915 Iteration 2 RMS(Cart)= 0.00204907 RMS(Int)= 0.00086066 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00086066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10047 -0.00466 -0.01803 0.00205 -0.01597 2.08449 R2 2.89534 -0.01606 -0.05419 -0.00327 -0.05746 2.83787 R3 2.75933 -0.04624 -0.13066 -0.00125 -0.13191 2.62742 R4 2.06987 -0.00190 -0.00334 0.00066 -0.00267 2.06719 R5 2.03648 0.00418 0.00561 0.00083 0.00644 2.04293 R6 2.95766 -0.01182 -0.02016 -0.00501 -0.02518 2.93248 R7 2.03648 0.00418 0.00561 0.00083 0.00644 2.04293 R8 2.06987 -0.00190 -0.00334 0.00066 -0.00267 2.06719 R9 2.89534 -0.01606 -0.05419 -0.00327 -0.05746 2.83787 R10 2.10047 -0.00466 -0.01803 0.00205 -0.01597 2.08449 R11 2.75933 -0.04624 -0.13066 -0.00125 -0.13191 2.62742 R12 2.02356 0.00294 0.00790 0.00140 0.00929 2.03286 R13 2.02576 0.00175 0.00546 0.00130 0.00675 2.03251 R14 2.02576 0.00175 0.00546 0.00130 0.00675 2.03251 R15 2.02356 0.00294 0.00790 0.00140 0.00929 2.03286 A1 1.88631 0.01120 0.04694 -0.00116 0.04576 1.93207 A2 2.15903 0.00647 0.01338 0.00743 0.02080 2.17984 A3 2.23770 -0.01768 -0.06044 -0.00634 -0.06679 2.17091 A4 1.82768 -0.00541 -0.00407 -0.01002 -0.01409 1.81360 A5 1.86712 0.00170 -0.00194 0.00163 -0.00034 1.86679 A6 1.99273 0.00224 0.00708 0.00444 0.01153 2.00426 A7 1.87293 -0.00001 0.00610 -0.00580 0.00027 1.87320 A8 1.90684 0.00295 0.00314 0.00175 0.00493 1.91177 A9 1.98643 -0.00192 -0.00981 0.00602 -0.00381 1.98263 A10 1.98643 -0.00192 -0.00981 0.00602 -0.00381 1.98263 A11 1.90684 0.00295 0.00314 0.00175 0.00493 1.91177 A12 1.99273 0.00224 0.00708 0.00444 0.01153 2.00426 A13 1.87293 -0.00001 0.00610 -0.00580 0.00027 1.87320 A14 1.86712 0.00170 -0.00194 0.00163 -0.00034 1.86679 A15 1.82768 -0.00541 -0.00407 -0.01002 -0.01409 1.81360 A16 1.88631 0.01120 0.04694 -0.00116 0.04576 1.93207 A17 2.23770 -0.01768 -0.06044 -0.00634 -0.06679 2.17091 A18 2.15903 0.00647 0.01338 0.00743 0.02080 2.17984 A19 2.08410 -0.00455 -0.01315 -0.00479 -0.02073 2.06337 A20 2.08237 -0.00038 -0.01116 -0.00501 -0.01895 2.06342 A21 2.09814 0.00406 0.01538 -0.00836 0.00405 2.10219 A22 2.08237 -0.00038 -0.01116 -0.00501 -0.01895 2.06342 A23 2.08410 -0.00455 -0.01315 -0.00479 -0.02073 2.06337 A24 2.09814 0.00406 0.01538 -0.00836 0.00405 2.10219 D1 -1.63540 -0.00080 0.00323 -0.00793 -0.00467 -1.64007 D2 2.66343 0.00091 -0.00099 0.00242 0.00141 2.66484 D3 0.44937 0.00048 0.00832 -0.00996 -0.00166 0.44770 D4 1.48858 -0.00122 -0.00251 -0.01231 -0.01478 1.47380 D5 -0.49578 0.00050 -0.00674 -0.00197 -0.00870 -0.50448 D6 -2.70984 0.00007 0.00258 -0.01434 -0.01178 -2.72161 D7 -1.39856 -0.00981 -0.03282 0.05064 0.01736 -1.38120 D8 1.53762 -0.01405 -0.07408 -0.04942 -0.12306 1.41455 D9 1.76316 -0.00932 -0.02645 0.05576 0.02886 1.79202 D10 -1.58385 -0.01357 -0.06772 -0.04431 -0.11157 -1.69542 D11 -0.99084 0.00258 -0.00497 0.01086 0.00589 -0.98495 D12 1.10203 0.00341 -0.00143 0.00867 0.00723 1.10925 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04873 -0.00082 -0.00354 0.00219 -0.00134 1.04739 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10203 -0.00341 0.00143 -0.00867 -0.00723 -1.10925 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04873 0.00082 0.00354 -0.00219 0.00134 -1.04739 D19 0.99084 -0.00258 0.00497 -0.01086 -0.00589 0.98495 D20 -0.44937 -0.00048 -0.00832 0.00996 0.00166 -0.44770 D21 2.70984 -0.00007 -0.00258 0.01434 0.01178 2.72161 D22 -2.66343 -0.00091 0.00099 -0.00242 -0.00141 -2.66484 D23 0.49578 -0.00050 0.00674 0.00197 0.00870 0.50448 D24 1.63540 0.00080 -0.00323 0.00793 0.00467 1.64007 D25 -1.48858 0.00122 0.00251 0.01231 0.01478 -1.47380 D26 1.58385 0.01357 0.06772 0.04431 0.11157 1.69542 D27 -1.76316 0.00932 0.02645 -0.05576 -0.02886 -1.79202 D28 -1.53762 0.01405 0.07408 0.04942 0.12306 -1.41455 D29 1.39856 0.00981 0.03282 -0.05064 -0.01736 1.38120 Item Value Threshold Converged? Maximum Force 0.046243 0.000450 NO RMS Force 0.010396 0.000300 NO Maximum Displacement 0.241979 0.001800 NO RMS Displacement 0.072971 0.001200 NO Predicted change in Energy=-4.901672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049369 -0.039818 -0.138368 2 1 0 0.042864 -0.046586 0.960815 3 6 0 1.306049 -0.050132 -0.784858 4 1 0 1.522527 1.007944 -0.958797 5 1 0 1.190392 -0.518383 -1.752368 6 6 0 2.434571 -0.675830 0.077136 7 1 0 2.550228 -0.207579 1.044646 8 1 0 2.218093 -1.733906 0.251074 9 6 0 3.789989 -0.686144 -0.569354 10 1 0 3.697756 -0.679376 -1.668537 11 6 0 4.992057 -0.733841 0.127700 12 1 0 5.470267 -1.689351 0.252339 13 1 0 5.556631 0.175786 0.230947 14 6 0 -1.251437 0.007879 -0.835422 15 1 0 -1.816011 -0.901748 -0.938669 16 1 0 -1.729647 0.963389 -0.960062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103066 0.000000 3 C 1.501737 2.154768 0.000000 4 H 2.059554 2.643169 1.093911 0.000000 5 H 2.090701 2.983417 1.081070 1.752068 0.000000 6 C 2.573113 2.626233 1.551803 2.177172 2.218075 7 H 2.861043 2.513925 2.218075 2.558798 3.125546 8 H 2.857094 2.842957 2.177172 3.076579 2.558798 9 C 3.917162 4.097732 2.573113 2.857094 2.861043 10 H 4.097732 4.546665 2.626233 2.842957 2.513925 11 C 5.095924 5.065660 3.858351 4.031368 4.246614 12 H 5.774079 5.714658 4.593858 4.932231 4.869019 13 H 5.622287 5.566308 4.376111 4.287420 4.845559 14 C 1.390369 2.214644 2.558644 2.951309 2.660878 15 H 2.122364 2.791909 3.239779 3.846188 3.138079 16 H 2.122484 2.802072 3.205210 3.252479 3.368980 6 7 8 9 10 6 C 0.000000 7 H 1.081070 0.000000 8 H 1.093911 1.752068 0.000000 9 C 1.501737 2.090701 2.059554 0.000000 10 H 2.154768 2.983417 2.643169 1.103066 0.000000 11 C 2.558644 2.660878 2.951309 1.390369 2.214644 12 H 3.205210 3.368980 3.252479 2.122484 2.802072 13 H 3.239779 3.138079 3.846188 2.122364 2.791909 14 C 3.858351 4.246614 4.031368 5.095924 5.065660 15 H 4.376111 4.845559 4.287420 5.622287 5.566308 16 H 4.593858 4.869019 4.932231 5.774079 5.714658 11 12 13 14 15 11 C 0.000000 12 H 1.075742 0.000000 13 H 1.075558 1.867259 0.000000 14 C 6.360736 7.017486 6.893121 0.000000 15 H 6.893121 7.424868 7.542210 1.075558 0.000000 16 H 7.017486 7.768249 7.424868 1.075742 1.867259 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919679 0.323163 0.215493 2 1 0 -1.827446 0.316395 1.314676 3 6 0 -0.564261 0.312849 -0.430997 4 1 0 -0.347783 1.370925 -0.604935 5 1 0 -0.679918 -0.155402 -1.398507 6 6 0 0.564261 -0.312849 0.430997 7 1 0 0.679918 0.155402 1.398507 8 1 0 0.347783 -1.370925 0.604935 9 6 0 1.919679 -0.323163 -0.215493 10 1 0 1.827446 -0.316395 -1.314676 11 6 0 3.121747 -0.370860 0.481561 12 1 0 3.599957 -1.326370 0.606200 13 1 0 3.686321 0.538767 0.584808 14 6 0 -3.121747 0.370860 -0.481561 15 1 0 -3.686321 -0.538767 -0.584808 16 1 0 -3.599957 1.326370 -0.606200 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9254354 1.2287211 1.2026161 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.1546356495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.304576056 A.U. after 18 cycles Convg = 0.2411D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283929 0.000982981 0.004366343 2 1 0.001902054 0.001330994 0.003013663 3 6 0.004167337 -0.008876859 0.003632556 4 1 -0.001886900 0.001105853 -0.000957029 5 1 0.000260584 0.001295723 -0.000914718 6 6 -0.004167337 0.008876859 -0.003632556 7 1 -0.000260584 -0.001295723 0.000914718 8 1 0.001886900 -0.001105853 0.000957029 9 6 -0.000283929 -0.000982981 -0.004366343 10 1 -0.001902054 -0.001330994 -0.003013663 11 6 -0.004525516 -0.001002587 0.012925294 12 1 0.004316159 0.000345676 -0.004621850 13 1 0.002676077 -0.000209761 -0.001405736 14 6 0.004525516 0.001002587 -0.012925294 15 1 -0.002676077 0.000209761 0.001405736 16 1 -0.004316159 -0.000345676 0.004621850 ------------------------------------------------------------------- Cartesian Forces: Max 0.012925294 RMS 0.004031476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005620505 RMS 0.002084781 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 3 4 5 7 6 8 Trust test= 3.37D+00 RLast= 1.47D-01 DXMaxT set to 2.12D-01 Eigenvalues --- -0.37485 0.00000 0.00230 0.00237 0.00237 Eigenvalues --- 0.00237 0.00238 0.00298 0.00752 0.03654 Eigenvalues --- 0.04130 0.05041 0.05047 0.09788 0.10218 Eigenvalues --- 0.12980 0.13024 0.15160 0.15731 0.15995 Eigenvalues --- 0.16000 0.16000 0.16506 0.18398 0.21993 Eigenvalues --- 0.22001 0.22592 0.27337 0.28519 0.28519 Eigenvalues --- 0.29781 0.34483 0.35293 0.37048 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37360 0.383971000.000001000.000001000.00000 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=-3.74858991D-01. Skip linear search -- no minimum in search direction. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.05208189 RMS(Int)= 0.00051668 Iteration 2 RMS(Cart)= 0.00087209 RMS(Int)= 0.00012504 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00012504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08449 0.00315 0.00000 0.02516 0.02516 2.10966 R2 2.83787 0.00048 0.00000 0.04040 0.04040 2.87828 R3 2.62742 0.00562 0.00000 0.09867 0.09867 2.72608 R4 2.06719 0.00085 0.00000 0.00203 0.00203 2.06922 R5 2.04293 0.00023 0.00000 -0.00116 -0.00116 2.04177 R6 2.93248 -0.00422 0.00000 0.00406 0.00406 2.93654 R7 2.04293 0.00023 0.00000 -0.00116 -0.00116 2.04177 R8 2.06719 0.00085 0.00000 0.00203 0.00203 2.06922 R9 2.83787 0.00048 0.00000 0.04040 0.04040 2.87828 R10 2.08449 0.00315 0.00000 0.02516 0.02516 2.10966 R11 2.62742 0.00562 0.00000 0.09867 0.09867 2.72608 R12 2.03286 0.00108 0.00000 -0.00730 -0.00730 2.02556 R13 2.03251 0.00109 0.00000 -0.00483 -0.00483 2.02768 R14 2.03251 0.00109 0.00000 -0.00483 -0.00483 2.02768 R15 2.03286 0.00108 0.00000 -0.00730 -0.00730 2.02556 A1 1.93207 -0.00054 0.00000 -0.04074 -0.04074 1.89133 A2 2.17984 0.00274 0.00000 0.00541 0.00541 2.18525 A3 2.17091 -0.00220 0.00000 0.03527 0.03527 2.20619 A4 1.81360 -0.00210 0.00000 -0.00551 -0.00551 1.80808 A5 1.86679 -0.00012 0.00000 0.00057 0.00055 1.86734 A6 2.00426 0.00145 0.00000 -0.00201 -0.00202 2.00224 A7 1.87320 -0.00073 0.00000 -0.00907 -0.00909 1.86411 A8 1.91177 0.00093 0.00000 0.00363 0.00362 1.91539 A9 1.98263 0.00023 0.00000 0.01037 0.01036 1.99298 A10 1.98263 0.00023 0.00000 0.01037 0.01036 1.99298 A11 1.91177 0.00093 0.00000 0.00363 0.00362 1.91539 A12 2.00426 0.00145 0.00000 -0.00201 -0.00202 2.00224 A13 1.87320 -0.00073 0.00000 -0.00907 -0.00909 1.86411 A14 1.86679 -0.00012 0.00000 0.00057 0.00055 1.86734 A15 1.81360 -0.00210 0.00000 -0.00551 -0.00551 1.80808 A16 1.93207 -0.00054 0.00000 -0.04074 -0.04074 1.89133 A17 2.17091 -0.00220 0.00000 0.03527 0.03527 2.20619 A18 2.17984 0.00274 0.00000 0.00541 0.00541 2.18525 A19 2.06337 -0.00014 0.00000 0.02433 0.02392 2.08729 A20 2.06342 0.00034 0.00000 0.00590 0.00549 2.06891 A21 2.10219 -0.00234 0.00000 -0.01487 -0.01530 2.08689 A22 2.06342 0.00034 0.00000 0.00590 0.00549 2.06891 A23 2.06337 -0.00014 0.00000 0.02433 0.02392 2.08729 A24 2.10219 -0.00234 0.00000 -0.01487 -0.01530 2.08689 D1 -1.64007 -0.00115 0.00000 -0.00273 -0.00274 -1.64281 D2 2.66484 0.00064 0.00000 0.00962 0.00961 2.67445 D3 0.44770 -0.00063 0.00000 -0.00308 -0.00308 0.44462 D4 1.47380 -0.00122 0.00000 -0.00489 -0.00489 1.46891 D5 -0.50448 0.00056 0.00000 0.00746 0.00746 -0.49702 D6 -2.72161 -0.00070 0.00000 -0.00524 -0.00523 -2.72685 D7 -1.38120 0.00184 0.00000 0.00845 0.00839 -1.37281 D8 1.41455 -0.00523 0.00000 0.05262 0.05267 1.46722 D9 1.79202 0.00199 0.00000 0.01152 0.01147 1.80349 D10 -1.69542 -0.00508 0.00000 0.05569 0.05575 -1.63967 D11 -0.98495 0.00124 0.00000 0.00788 0.00789 -0.97707 D12 1.10925 0.00111 0.00000 0.00573 0.00574 1.11500 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04739 0.00012 0.00000 0.00215 0.00214 1.04953 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10925 -0.00111 0.00000 -0.00573 -0.00574 -1.11500 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.04739 -0.00012 0.00000 -0.00215 -0.00214 -1.04953 D19 0.98495 -0.00124 0.00000 -0.00788 -0.00789 0.97707 D20 -0.44770 0.00063 0.00000 0.00308 0.00308 -0.44462 D21 2.72161 0.00070 0.00000 0.00524 0.00523 2.72685 D22 -2.66484 -0.00064 0.00000 -0.00962 -0.00961 -2.67445 D23 0.50448 -0.00056 0.00000 -0.00746 -0.00746 0.49702 D24 1.64007 0.00115 0.00000 0.00273 0.00274 1.64281 D25 -1.47380 0.00122 0.00000 0.00489 0.00489 -1.46891 D26 1.69542 0.00508 0.00000 -0.05569 -0.05575 1.63967 D27 -1.79202 -0.00199 0.00000 -0.01152 -0.01147 -1.80349 D28 -1.41455 0.00523 0.00000 -0.05262 -0.05267 -1.46722 D29 1.38120 -0.00184 0.00000 -0.00845 -0.00839 1.37281 Item Value Threshold Converged? Maximum Force 0.005621 0.000450 NO RMS Force 0.002085 0.000300 NO Maximum Displacement 0.180378 0.001800 NO RMS Displacement 0.052392 0.001200 NO Predicted change in Energy=-8.771301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070596 -0.040776 -0.147892 2 1 0 0.057508 -0.055700 0.961016 3 6 0 1.310243 -0.047954 -0.790636 4 1 0 1.522832 1.013435 -0.955723 5 1 0 1.202195 -0.500279 -1.765889 6 6 0 2.430377 -0.678008 0.082914 7 1 0 2.538425 -0.225683 1.058167 8 1 0 2.217788 -1.739397 0.248001 9 6 0 3.811216 -0.685185 -0.559830 10 1 0 3.683112 -0.670262 -1.668738 11 6 0 5.076626 -0.742058 0.130493 12 1 0 5.549879 -1.690314 0.291009 13 1 0 5.652083 0.159032 0.221158 14 6 0 -1.336006 0.016096 -0.838215 15 1 0 -1.911463 -0.884994 -0.928880 16 1 0 -1.809259 0.964352 -0.998731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116382 0.000000 3 C 1.523118 2.153530 0.000000 4 H 2.074360 2.638961 1.094986 0.000000 5 H 2.109278 2.990647 1.080458 1.746570 0.000000 6 C 2.591178 2.605540 1.553950 2.182518 2.226677 7 H 2.880236 2.488630 2.226677 2.573440 3.136271 8 H 2.877281 2.830201 2.182518 3.083829 2.573440 9 C 3.956441 4.098726 2.591178 2.877281 2.880236 10 H 4.098726 4.520874 2.605540 2.830201 2.488630 11 C 5.202229 5.133459 3.939023 4.109875 4.320409 12 H 5.873955 5.769490 4.673523 5.008164 4.954732 13 H 5.738046 5.647368 4.462975 4.377872 4.917778 14 C 1.442582 2.276898 2.647451 3.030091 2.751306 15 H 2.170584 2.852417 3.331536 3.924173 3.247069 16 H 2.181091 2.892392 3.286238 3.332731 3.435481 6 7 8 9 10 6 C 0.000000 7 H 1.080458 0.000000 8 H 1.094986 1.746570 0.000000 9 C 1.523118 2.109278 2.074360 0.000000 10 H 2.153530 2.990647 2.638961 1.116382 0.000000 11 C 2.647451 2.751306 3.030091 1.442582 2.276898 12 H 3.286238 3.435481 3.332731 2.181091 2.892392 13 H 3.331536 3.247069 3.924173 2.170584 2.852417 14 C 3.939023 4.320409 4.109875 5.202229 5.133459 15 H 4.462975 4.917778 4.377872 5.738046 5.647368 16 H 4.673523 4.954732 5.008164 5.873955 5.769490 11 12 13 14 15 11 C 0.000000 12 H 1.071878 0.000000 13 H 1.073002 1.853484 0.000000 14 C 6.529551 7.183481 7.069377 0.000000 15 H 7.069377 7.603177 7.721386 1.073002 0.000000 16 H 7.183481 7.928909 7.603177 1.071878 1.853484 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940906 0.322204 0.205969 2 1 0 -1.812802 0.307281 1.314877 3 6 0 -0.560067 0.315027 -0.436775 4 1 0 -0.347478 1.376416 -0.601862 5 1 0 -0.668115 -0.137298 -1.412028 6 6 0 0.560067 -0.315027 0.436775 7 1 0 0.668115 0.137298 1.412028 8 1 0 0.347478 -1.376416 0.601862 9 6 0 1.940906 -0.322204 -0.205969 10 1 0 1.812802 -0.307281 -1.314877 11 6 0 3.206316 -0.379077 0.484354 12 1 0 3.679569 -1.327333 0.644870 13 1 0 3.781773 0.522013 0.575019 14 6 0 -3.206316 0.379077 -0.484354 15 1 0 -3.781773 -0.522013 -0.575019 16 1 0 -3.679569 1.327333 -0.644870 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9315523 1.1787476 1.1541436 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 204.8543440123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.297835426 A.U. after 17 cycles Convg = 0.5667D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018045141 0.003298756 -0.001856020 2 1 -0.003333430 0.009740118 -0.005720878 3 6 -0.007418637 -0.013748051 0.004084851 4 1 -0.003360016 0.000234504 0.000942527 5 1 0.001247283 -0.000465598 -0.001933139 6 6 0.007418637 0.013748051 -0.004084851 7 1 -0.001247283 0.000465598 0.001933139 8 1 0.003360016 -0.000234504 -0.000942527 9 6 0.018045141 -0.003298756 0.001856020 10 1 0.003333430 -0.009740118 0.005720878 11 6 -0.036926502 0.001777933 -0.002112167 12 1 0.004221630 -0.003070301 -0.012853419 13 1 -0.002982990 0.003858646 0.005272941 14 6 0.036926502 -0.001777933 0.002112167 15 1 0.002982990 -0.003858646 -0.005272941 16 1 -0.004221630 0.003070301 0.012853419 ------------------------------------------------------------------- Cartesian Forces: Max 0.036926502 RMS 0.009942285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036044248 RMS 0.008018159 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 3 4 5 7 6 9 8 Trust test=-7.68D-01 RLast= 2.12D-01 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00023 0.00216 0.00237 0.00237 0.00237 Eigenvalues --- 0.00238 0.00345 0.00608 0.03627 0.04060 Eigenvalues --- 0.05019 0.05022 0.09810 0.10092 0.12862 Eigenvalues --- 0.13030 0.13822 0.15995 0.16000 0.16000 Eigenvalues --- 0.16352 0.16995 0.18970 0.21843 0.21966 Eigenvalues --- 0.22001 0.24235 0.28163 0.28519 0.28519 Eigenvalues --- 0.31935 0.35055 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37341 0.37398 Eigenvalues --- 0.38429 0.413621000.000001000.000001000.00000 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=-1.20740544D-02. Quartic linear search produced a step of -0.97826. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.110 Iteration 1 RMS(Cart)= 0.05018155 RMS(Int)= 0.00108989 Iteration 2 RMS(Cart)= 0.00122339 RMS(Int)= 0.00054334 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00054333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10966 -0.00620 -0.02462 0.00262 -0.02200 2.08766 R2 2.87828 -0.01203 -0.03953 -0.00154 -0.04106 2.83721 R3 2.72608 -0.03604 -0.09652 0.00059 -0.09593 2.63015 R4 2.06922 -0.00057 -0.00199 0.00145 -0.00054 2.06869 R5 2.04177 0.00182 0.00113 0.00044 0.00157 2.04334 R6 2.93654 -0.00779 -0.00397 -0.00535 -0.00932 2.92722 R7 2.04177 0.00182 0.00113 0.00044 0.00157 2.04334 R8 2.06922 -0.00057 -0.00199 0.00145 -0.00054 2.06869 R9 2.87828 -0.01203 -0.03953 -0.00154 -0.04106 2.83721 R10 2.10966 -0.00620 -0.02462 0.00262 -0.02200 2.08766 R11 2.72608 -0.03604 -0.09652 0.00059 -0.09593 2.63015 R12 2.02556 0.00266 0.00714 0.00170 0.00885 2.03440 R13 2.02768 0.00209 0.00473 0.00160 0.00632 2.03400 R14 2.02768 0.00209 0.00473 0.00160 0.00632 2.03400 R15 2.02556 0.00266 0.00714 0.00170 0.00885 2.03440 A1 1.89133 0.00930 0.03986 -0.00329 0.03656 1.92789 A2 2.18525 0.00288 -0.00530 0.00657 0.00127 2.18652 A3 2.20619 -0.01218 -0.03451 -0.00327 -0.03777 2.16841 A4 1.80808 -0.00369 0.00539 -0.00910 -0.00371 1.80438 A5 1.86734 0.00097 -0.00054 0.00120 0.00069 1.86802 A6 2.00224 0.00204 0.00197 0.00430 0.00629 2.00853 A7 1.86411 0.00018 0.00889 -0.00509 0.00382 1.86793 A8 1.91539 0.00163 -0.00354 0.00199 -0.00154 1.91385 A9 1.99298 -0.00145 -0.01013 0.00473 -0.00540 1.98758 A10 1.99298 -0.00145 -0.01013 0.00473 -0.00540 1.98758 A11 1.91539 0.00163 -0.00354 0.00199 -0.00154 1.91385 A12 2.00224 0.00204 0.00197 0.00430 0.00629 2.00853 A13 1.86411 0.00018 0.00889 -0.00509 0.00382 1.86793 A14 1.86734 0.00097 -0.00054 0.00120 0.00069 1.86802 A15 1.80808 -0.00369 0.00539 -0.00910 -0.00371 1.80438 A16 1.89133 0.00930 0.03986 -0.00329 0.03656 1.92789 A17 2.20619 -0.01218 -0.03451 -0.00327 -0.03777 2.16841 A18 2.18525 0.00288 -0.00530 0.00657 0.00127 2.18652 A19 2.08729 -0.00537 -0.02340 -0.00604 -0.03117 2.05612 A20 2.06891 0.00024 -0.00537 -0.00354 -0.01064 2.05826 A21 2.08689 0.00326 0.01497 -0.00908 0.00399 2.09088 A22 2.06891 0.00024 -0.00537 -0.00354 -0.01064 2.05826 A23 2.08729 -0.00537 -0.02340 -0.00604 -0.03117 2.05612 A24 2.08689 0.00326 0.01497 -0.00908 0.00399 2.09088 D1 -1.64281 -0.00077 0.00268 -0.00629 -0.00361 -1.64642 D2 2.67445 0.00024 -0.00940 0.00285 -0.00654 2.66791 D3 0.44462 -0.00014 0.00301 -0.00760 -0.00460 0.44002 D4 1.46891 -0.00068 0.00478 -0.00579 -0.00101 1.46790 D5 -0.49702 0.00034 -0.00729 0.00335 -0.00393 -0.50095 D6 -2.72685 -0.00004 0.00512 -0.00710 -0.00199 -2.72884 D7 -1.37281 -0.00549 -0.00821 0.03331 0.02476 -1.34805 D8 1.46722 -0.01176 -0.05152 -0.03655 -0.08773 1.37949 D9 1.80349 -0.00564 -0.01122 0.03292 0.02135 1.82484 D10 -1.63967 -0.01191 -0.05454 -0.03694 -0.09114 -1.73081 D11 -0.97707 0.00184 -0.00772 0.00939 0.00166 -0.97541 D12 1.11500 0.00227 -0.00562 0.00747 0.00184 1.11683 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04953 -0.00043 -0.00210 0.00193 -0.00018 1.04935 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11500 -0.00227 0.00562 -0.00747 -0.00184 -1.11683 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04953 0.00043 0.00210 -0.00193 0.00018 -1.04935 D19 0.97707 -0.00184 0.00772 -0.00939 -0.00166 0.97541 D20 -0.44462 0.00014 -0.00301 0.00760 0.00460 -0.44002 D21 2.72685 0.00004 -0.00512 0.00710 0.00199 2.72884 D22 -2.67445 -0.00024 0.00940 -0.00285 0.00654 -2.66791 D23 0.49702 -0.00034 0.00729 -0.00335 0.00393 0.50095 D24 1.64281 0.00077 -0.00268 0.00629 0.00361 1.64642 D25 -1.46891 0.00068 -0.00478 0.00579 0.00101 -1.46790 D26 1.63967 0.01191 0.05454 0.03694 0.09114 1.73081 D27 -1.80349 0.00564 0.01122 -0.03292 -0.02135 -1.82484 D28 -1.46722 0.01176 0.05152 0.03655 0.08773 -1.37949 D29 1.37281 0.00549 0.00821 -0.03331 -0.02476 1.34805 Item Value Threshold Converged? Maximum Force 0.036044 0.000450 NO RMS Force 0.008018 0.000300 NO Maximum Displacement 0.162924 0.001800 NO RMS Displacement 0.050452 0.001200 NO Predicted change in Energy=-9.771736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051473 -0.041436 -0.145973 2 1 0 0.040555 -0.048700 0.954904 3 6 0 1.306484 -0.054742 -0.786243 4 1 0 1.514542 1.005675 -0.961170 5 1 0 1.194781 -0.519625 -1.756082 6 6 0 2.434136 -0.671220 0.078521 7 1 0 2.545839 -0.206337 1.048360 8 1 0 2.226078 -1.731636 0.253448 9 6 0 3.792093 -0.684526 -0.561749 10 1 0 3.700065 -0.677262 -1.662627 11 6 0 4.990410 -0.734711 0.144414 12 1 0 5.477286 -1.690099 0.240151 13 1 0 5.568031 0.170181 0.222191 14 6 0 -1.249790 0.008749 -0.852136 15 1 0 -1.827411 -0.896143 -0.929913 16 1 0 -1.736666 0.964137 -0.947873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104741 0.000000 3 C 1.501389 2.152721 0.000000 4 H 2.052654 2.637363 1.094701 0.000000 5 H 2.091475 2.983866 1.081287 1.749478 0.000000 6 C 2.573961 2.623892 1.549019 2.176829 2.219178 7 H 2.863504 2.511977 2.219178 2.563349 3.128643 8 H 2.864185 2.846195 2.176829 3.078060 2.563349 9 C 3.919111 4.096162 2.573961 2.864185 2.863504 10 H 4.096162 4.542969 2.623892 2.846195 2.511977 11 C 5.097601 5.062467 3.860025 4.041400 4.250288 12 H 5.782245 5.723906 4.596027 4.941023 4.867731 13 H 5.635526 5.580122 4.385010 4.304551 4.849197 14 C 1.391815 2.221191 2.557911 2.940626 2.659366 15 H 2.121095 2.785677 3.248060 3.845327 3.155624 16 H 2.119929 2.793728 3.213254 3.251501 3.383509 6 7 8 9 10 6 C 0.000000 7 H 1.081287 0.000000 8 H 1.094701 1.749478 0.000000 9 C 1.501389 2.091475 2.052654 0.000000 10 H 2.152721 2.983866 2.637363 1.104741 0.000000 11 C 2.557911 2.659366 2.940626 1.391815 2.221191 12 H 3.213254 3.383509 3.251501 2.119929 2.793728 13 H 3.248060 3.155624 3.845327 2.121095 2.785677 14 C 3.860025 4.250288 4.041400 5.097601 5.062467 15 H 4.385010 4.849197 4.304551 5.635526 5.580122 16 H 4.596027 4.867731 4.941023 5.782245 5.723906 11 12 13 14 15 11 C 0.000000 12 H 1.076559 0.000000 13 H 1.076348 1.862579 0.000000 14 C 6.362857 7.023726 6.903834 0.000000 15 H 6.903834 7.440297 7.560221 1.076348 0.000000 16 H 7.023726 7.778013 7.440297 1.076559 1.862579 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921783 0.321545 0.207888 2 1 0 -1.829755 0.314281 1.308765 3 6 0 -0.563826 0.308239 -0.432382 4 1 0 -0.355768 1.368656 -0.607309 5 1 0 -0.675529 -0.156644 -1.402221 6 6 0 0.563826 -0.308239 0.432382 7 1 0 0.675529 0.156644 1.402221 8 1 0 0.355768 -1.368656 0.607309 9 6 0 1.921783 -0.321545 -0.207888 10 1 0 1.829755 -0.314281 -1.308765 11 6 0 3.120100 -0.371730 0.498275 12 1 0 3.606976 -1.327118 0.594012 13 1 0 3.697721 0.533162 0.576052 14 6 0 -3.120100 0.371730 -0.498275 15 1 0 -3.697721 -0.533162 -0.576052 16 1 0 -3.606976 1.327118 -0.594012 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0105191 1.2274080 1.2012064 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.1068315081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.305930924 A.U. after 19 cycles Convg = 0.3527D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000880779 -0.000246233 0.005509780 2 1 0.001006118 0.000648489 0.002167170 3 6 0.003049746 -0.006392164 0.002513578 4 1 -0.001253847 0.000933928 -0.000993960 5 1 0.000262814 0.000904238 -0.000485231 6 6 -0.003049746 0.006392164 -0.002513578 7 1 -0.000262814 -0.000904238 0.000485231 8 1 0.001253847 -0.000933928 0.000993960 9 6 -0.000880779 0.000246233 -0.005509780 10 1 -0.001006118 -0.000648489 -0.002167170 11 6 -0.005492516 -0.001265534 0.013985017 12 1 0.004082107 0.000393337 -0.004420136 13 1 0.002975040 -0.000385394 -0.002819451 14 6 0.005492516 0.001265534 -0.013985017 15 1 -0.002975040 0.000385394 0.002819451 16 1 -0.004082107 -0.000393337 0.004420136 ------------------------------------------------------------------- Cartesian Forces: Max 0.013985017 RMS 0.003973933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005037945 RMS 0.001958912 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 3 4 5 7 6 9 8 10 Trust test= 1.39D+00 RLast= 1.05D-01 DXMaxT set to 1.50D-01 Eigenvalues --- -0.04326 0.00189 0.00208 0.00237 0.00237 Eigenvalues --- 0.00237 0.00238 0.00977 0.02386 0.03605 Eigenvalues --- 0.04999 0.05027 0.05882 0.08207 0.09847 Eigenvalues --- 0.11770 0.13061 0.13357 0.15907 0.15995 Eigenvalues --- 0.16000 0.16000 0.16742 0.20571 0.21689 Eigenvalues --- 0.21983 0.22001 0.26495 0.28519 0.28519 Eigenvalues --- 0.29537 0.33866 0.35868 0.37197 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37245 Eigenvalues --- 0.37391 0.418821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.46443535D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.027 Iteration 1 RMS(Cart)= 0.01515322 RMS(Int)= 0.00054474 Iteration 2 RMS(Cart)= 0.00048131 RMS(Int)= 0.00038014 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00038014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08766 0.00224 0.00000 -0.01496 -0.01496 2.07270 R2 2.83721 0.00012 0.00000 -0.00852 -0.00852 2.82869 R3 2.63015 0.00481 0.00000 0.00088 0.00088 2.63103 R4 2.06869 0.00083 0.00000 -0.00175 -0.00175 2.06694 R5 2.04334 0.00002 0.00000 -0.00199 -0.00199 2.04135 R6 2.92722 -0.00398 0.00000 0.00616 0.00616 2.93338 R7 2.04334 0.00002 0.00000 -0.00199 -0.00199 2.04135 R8 2.06869 0.00083 0.00000 -0.00175 -0.00175 2.06694 R9 2.83721 0.00012 0.00000 -0.00852 -0.00852 2.82869 R10 2.08766 0.00224 0.00000 -0.01496 -0.01496 2.07270 R11 2.63015 0.00481 0.00000 0.00088 0.00088 2.63103 R12 2.03440 0.00110 0.00000 0.00263 0.00263 2.03703 R13 2.03400 0.00107 0.00000 0.00095 0.00095 2.03496 R14 2.03400 0.00107 0.00000 0.00095 0.00095 2.03496 R15 2.03440 0.00110 0.00000 0.00263 0.00263 2.03703 A1 1.92789 0.00049 0.00000 0.02497 0.02489 1.95278 A2 2.18652 0.00212 0.00000 -0.01439 -0.01446 2.17207 A3 2.16841 -0.00261 0.00000 -0.01117 -0.01125 2.15717 A4 1.80438 -0.00131 0.00000 0.01667 0.01667 1.82105 A5 1.86802 -0.00001 0.00000 -0.00208 -0.00214 1.86588 A6 2.00853 0.00079 0.00000 -0.00655 -0.00657 2.00196 A7 1.86793 -0.00061 0.00000 0.00509 0.00506 1.87299 A8 1.91385 0.00067 0.00000 -0.00617 -0.00614 1.90771 A9 1.98758 0.00022 0.00000 -0.00417 -0.00421 1.98337 A10 1.98758 0.00022 0.00000 -0.00417 -0.00421 1.98337 A11 1.91385 0.00067 0.00000 -0.00617 -0.00614 1.90771 A12 2.00853 0.00079 0.00000 -0.00655 -0.00657 2.00196 A13 1.86793 -0.00061 0.00000 0.00509 0.00506 1.87299 A14 1.86802 -0.00001 0.00000 -0.00208 -0.00214 1.86588 A15 1.80438 -0.00131 0.00000 0.01667 0.01667 1.82105 A16 1.92789 0.00049 0.00000 0.02497 0.02489 1.95278 A17 2.16841 -0.00261 0.00000 -0.01117 -0.01125 2.15717 A18 2.18652 0.00212 0.00000 -0.01439 -0.01446 2.17207 A19 2.05612 -0.00028 0.00000 -0.00620 -0.00736 2.04876 A20 2.05826 -0.00051 0.00000 -0.02337 -0.02452 2.03374 A21 2.09088 -0.00218 0.00000 -0.00322 -0.00454 2.08634 A22 2.05826 -0.00051 0.00000 -0.02337 -0.02452 2.03374 A23 2.05612 -0.00028 0.00000 -0.00620 -0.00736 2.04876 A24 2.09088 -0.00218 0.00000 -0.00322 -0.00454 2.08634 D1 -1.64642 -0.00087 0.00000 0.01123 0.01135 -1.63507 D2 2.66791 0.00037 0.00000 -0.00085 -0.00076 2.66715 D3 0.44002 -0.00051 0.00000 0.01133 0.01142 0.45144 D4 1.46790 -0.00111 0.00000 -0.01129 -0.01137 1.45653 D5 -0.50095 0.00014 0.00000 -0.02337 -0.02348 -0.52443 D6 -2.72884 -0.00074 0.00000 -0.01119 -0.01130 -2.74014 D7 -1.34805 0.00296 0.00000 0.03128 0.03113 -1.31692 D8 1.37949 -0.00504 0.00000 -0.05203 -0.05161 1.32788 D9 1.82484 0.00327 0.00000 0.05652 0.05610 1.88094 D10 -1.73081 -0.00473 0.00000 -0.02680 -0.02665 -1.75745 D11 -0.97541 0.00085 0.00000 -0.01209 -0.01208 -0.98748 D12 1.11683 0.00070 0.00000 -0.01277 -0.01276 1.10408 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04935 0.00015 0.00000 0.00067 0.00068 1.05003 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11683 -0.00070 0.00000 0.01277 0.01276 -1.10408 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04935 -0.00015 0.00000 -0.00067 -0.00068 -1.05003 D19 0.97541 -0.00085 0.00000 0.01209 0.01208 0.98748 D20 -0.44002 0.00051 0.00000 -0.01133 -0.01142 -0.45144 D21 2.72884 0.00074 0.00000 0.01119 0.01130 2.74014 D22 -2.66791 -0.00037 0.00000 0.00085 0.00076 -2.66715 D23 0.50095 -0.00014 0.00000 0.02337 0.02348 0.52443 D24 1.64642 0.00087 0.00000 -0.01123 -0.01135 1.63507 D25 -1.46790 0.00111 0.00000 0.01129 0.01137 -1.45653 D26 1.73081 0.00473 0.00000 0.02680 0.02665 1.75745 D27 -1.82484 -0.00327 0.00000 -0.05652 -0.05610 -1.88094 D28 -1.37949 0.00504 0.00000 0.05203 0.05161 -1.32788 D29 1.34805 -0.00296 0.00000 -0.03128 -0.03113 1.31692 Item Value Threshold Converged? Maximum Force 0.005038 0.000450 NO RMS Force 0.001959 0.000300 NO Maximum Displacement 0.044242 0.001800 NO RMS Displacement 0.015370 0.001200 NO Predicted change in Energy=-1.695379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047004 -0.051916 -0.150729 2 1 0 0.017144 -0.053680 0.944220 3 6 0 1.306977 -0.053613 -0.788993 4 1 0 1.525037 1.003743 -0.964475 5 1 0 1.198197 -0.524119 -1.755274 6 6 0 2.433643 -0.672349 0.081271 7 1 0 2.542423 -0.201843 1.047552 8 1 0 2.215583 -1.729705 0.256753 9 6 0 3.787624 -0.674046 -0.556993 10 1 0 3.723476 -0.672282 -1.651942 11 6 0 4.978246 -0.735408 0.162108 12 1 0 5.472358 -1.691543 0.222412 13 1 0 5.563117 0.167893 0.201912 14 6 0 -1.237626 0.009446 -0.869830 15 1 0 -1.822497 -0.893855 -0.909634 16 1 0 -1.731738 0.965581 -0.930134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096827 0.000000 3 C 1.496879 2.160485 0.000000 4 H 2.061046 2.652358 1.093776 0.000000 5 H 2.085202 2.983868 1.080236 1.751156 0.000000 6 C 2.567561 2.639489 1.552278 2.174496 2.218377 7 H 2.857182 2.531732 2.218377 2.556710 3.125163 8 H 2.846105 2.848649 2.174496 3.072456 2.556710 9 C 3.905952 4.105486 2.567561 2.846105 2.857182 10 H 4.105486 4.567234 2.639489 2.848649 2.531732 11 C 5.081157 5.068430 3.853265 4.027218 4.243791 12 H 5.769832 5.741338 4.588698 4.924897 4.852070 13 H 5.625489 5.599816 4.375578 4.285463 4.833424 14 C 1.392283 2.206627 2.546667 2.937667 2.646117 15 H 2.106461 2.743528 3.242556 3.848359 3.158544 16 H 2.116862 2.758747 3.208188 3.257180 3.388891 6 7 8 9 10 6 C 0.000000 7 H 1.080236 0.000000 8 H 1.093776 1.751156 0.000000 9 C 1.496879 2.085202 2.061046 0.000000 10 H 2.160485 2.983868 2.652358 1.096827 0.000000 11 C 2.546667 2.646117 2.937667 1.392283 2.206627 12 H 3.208188 3.388891 3.257180 2.116862 2.758747 13 H 3.242556 3.158544 3.848359 2.106461 2.743528 14 C 3.853265 4.243791 4.027218 5.081157 5.068430 15 H 4.375578 4.833424 4.285463 5.625489 5.599816 16 H 4.588698 4.852070 4.924897 5.769832 5.741338 11 12 13 14 15 11 C 0.000000 12 H 1.077951 0.000000 13 H 1.076853 1.861762 0.000000 14 C 6.344821 7.007870 6.886496 0.000000 15 H 6.886496 7.425143 7.543881 1.076853 0.000000 16 H 7.007870 7.764514 7.425143 1.077951 1.861762 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917314 0.311065 0.203132 2 1 0 -1.853166 0.309301 1.298081 3 6 0 -0.563333 0.309368 -0.435132 4 1 0 -0.345273 1.366724 -0.610614 5 1 0 -0.672113 -0.161138 -1.401413 6 6 0 0.563333 -0.309368 0.435132 7 1 0 0.672113 0.161138 1.401413 8 1 0 0.345273 -1.366724 0.610614 9 6 0 1.917314 -0.311065 -0.203132 10 1 0 1.853166 -0.309301 -1.298081 11 6 0 3.107936 -0.372427 0.515969 12 1 0 3.602048 -1.328562 0.576273 13 1 0 3.692807 0.530874 0.555773 14 6 0 -3.107936 0.372427 -0.515969 15 1 0 -3.692807 -0.530874 -0.555773 16 1 0 -3.602048 1.328562 -0.576273 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0047907 1.2338938 1.2069486 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.4416486157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.306808536 A.U. after 16 cycles Convg = 0.8522D-08 -V/T = 2.0007 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001639989 0.006526175 0.001865942 2 1 0.004203984 0.001044196 0.006044249 3 6 0.005676141 -0.010957526 0.006016328 4 1 -0.003228673 0.001073770 -0.000795864 5 1 0.000074467 0.001115848 -0.001568316 6 6 -0.005676141 0.010957526 -0.006016328 7 1 -0.000074467 -0.001115848 0.001568316 8 1 0.003228673 -0.001073770 0.000795864 9 6 0.001639989 -0.006526175 -0.001865942 10 1 -0.004203984 -0.001044196 -0.006044249 11 6 -0.005282164 0.000192839 0.017113068 12 1 0.005199586 0.001303225 -0.007097537 13 1 0.004174706 -0.000135630 -0.000993649 14 6 0.005282164 -0.000192839 -0.017113068 15 1 -0.004174706 0.000135630 0.000993649 16 1 -0.005199586 -0.001303225 0.007097537 ------------------------------------------------------------------- Cartesian Forces: Max 0.017113068 RMS 0.005503032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008099172 RMS 0.003073998 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 3 5 7 6 9 8 10 11 Trust test= 5.18D-01 RLast= 1.50D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00014 0.00209 0.00237 0.00237 0.00237 Eigenvalues --- 0.00242 0.01338 0.03263 0.03668 0.04665 Eigenvalues --- 0.05061 0.05381 0.09351 0.09758 0.12464 Eigenvalues --- 0.13010 0.13221 0.15653 0.15984 0.16000 Eigenvalues --- 0.16000 0.16983 0.18924 0.21991 0.22003 Eigenvalues --- 0.22063 0.27731 0.28519 0.28519 0.29619 Eigenvalues --- 0.34996 0.35789 0.36511 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37302 0.37535 Eigenvalues --- 0.42353 4.629051000.000001000.000001000.00000 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=-1.16069764D-02. Quartic linear search produced a step of 0.76869. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.171 Iteration 1 RMS(Cart)= 0.02646079 RMS(Int)= 0.00185450 Iteration 2 RMS(Cart)= 0.00151949 RMS(Int)= 0.00142013 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00142013 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00142013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07270 0.00628 -0.01150 0.00117 -0.01033 2.06238 R2 2.82869 0.00092 -0.00655 0.00044 -0.00611 2.82258 R3 2.63103 0.00810 0.00068 0.00436 0.00504 2.63607 R4 2.06694 0.00052 -0.00134 0.00255 0.00120 2.06814 R5 2.04135 0.00091 -0.00153 -0.00064 -0.00217 2.03918 R6 2.93338 -0.00317 0.00473 -0.00380 0.00093 2.93431 R7 2.04135 0.00091 -0.00153 -0.00064 -0.00217 2.03918 R8 2.06694 0.00052 -0.00134 0.00255 0.00120 2.06814 R9 2.82869 0.00092 -0.00655 0.00044 -0.00611 2.82258 R10 2.07270 0.00628 -0.01150 0.00117 -0.01033 2.06238 R11 2.63103 0.00810 0.00068 0.00436 0.00504 2.63607 R12 2.03703 0.00083 0.00202 0.00193 0.00395 2.04099 R13 2.03496 0.00212 0.00073 0.00122 0.00195 2.03691 R14 2.03496 0.00212 0.00073 0.00122 0.00195 2.03691 R15 2.03703 0.00083 0.00202 0.00193 0.00395 2.04099 A1 1.95278 -0.00331 0.01913 -0.00611 0.01258 1.96536 A2 2.17207 0.00439 -0.01111 0.00448 -0.00702 2.16505 A3 2.15717 -0.00104 -0.00865 0.00024 -0.00883 2.14834 A4 1.82105 -0.00363 0.01281 -0.01124 0.00158 1.82262 A5 1.86588 -0.00058 -0.00165 0.00232 0.00062 1.86650 A6 2.00196 0.00303 -0.00505 0.00502 -0.00006 2.00190 A7 1.87299 -0.00064 0.00389 -0.00811 -0.00423 1.86876 A8 1.90771 0.00153 -0.00472 0.00067 -0.00403 1.90368 A9 1.98337 -0.00022 -0.00324 0.00878 0.00551 1.98888 A10 1.98337 -0.00022 -0.00324 0.00878 0.00551 1.98888 A11 1.90771 0.00153 -0.00472 0.00067 -0.00403 1.90368 A12 2.00196 0.00303 -0.00505 0.00502 -0.00006 2.00190 A13 1.87299 -0.00064 0.00389 -0.00811 -0.00423 1.86876 A14 1.86588 -0.00058 -0.00165 0.00232 0.00062 1.86650 A15 1.82105 -0.00363 0.01281 -0.01124 0.00158 1.82262 A16 1.95278 -0.00331 0.01913 -0.00611 0.01258 1.96536 A17 2.15717 -0.00104 -0.00865 0.00024 -0.00883 2.14834 A18 2.17207 0.00439 -0.01111 0.00448 -0.00702 2.16505 A19 2.04876 -0.00228 -0.00566 -0.01374 -0.02346 2.02531 A20 2.03374 0.00175 -0.01885 -0.00851 -0.03144 2.00230 A21 2.08634 -0.00351 -0.00349 -0.01633 -0.02496 2.06139 A22 2.03374 0.00175 -0.01885 -0.00851 -0.03144 2.00230 A23 2.04876 -0.00228 -0.00566 -0.01374 -0.02346 2.02531 A24 2.08634 -0.00351 -0.00349 -0.01633 -0.02496 2.06139 D1 -1.63507 -0.00214 0.00872 0.00436 0.01328 -1.62179 D2 2.66715 0.00042 -0.00058 0.01749 0.01708 2.68423 D3 0.45144 -0.00102 0.00878 0.00040 0.00934 0.46078 D4 1.45653 -0.00110 -0.00874 -0.02526 -0.03416 1.42237 D5 -0.52443 0.00146 -0.01805 -0.01213 -0.03036 -0.55479 D6 -2.74014 0.00002 -0.00869 -0.02921 -0.03809 -2.77824 D7 -1.31692 0.00233 0.02393 0.03014 0.05290 -1.26401 D8 1.32788 -0.00677 -0.03967 -0.05198 -0.08998 1.23790 D9 1.88094 0.00140 0.04312 0.06379 0.10524 1.98617 D10 -1.75745 -0.00770 -0.02048 -0.01833 -0.03764 -1.79509 D11 -0.98748 0.00152 -0.00928 0.01472 0.00546 -0.98202 D12 1.10408 0.00165 -0.00981 0.01062 0.00082 1.10490 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.05003 -0.00012 0.00052 0.00410 0.00464 1.05467 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10408 -0.00165 0.00981 -0.01062 -0.00082 -1.10490 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.05003 0.00012 -0.00052 -0.00410 -0.00464 -1.05467 D19 0.98748 -0.00152 0.00928 -0.01472 -0.00546 0.98202 D20 -0.45144 0.00102 -0.00878 -0.00040 -0.00934 -0.46078 D21 2.74014 -0.00002 0.00869 0.02921 0.03809 2.77824 D22 -2.66715 -0.00042 0.00058 -0.01749 -0.01708 -2.68423 D23 0.52443 -0.00146 0.01805 0.01213 0.03036 0.55479 D24 1.63507 0.00214 -0.00872 -0.00436 -0.01328 1.62179 D25 -1.45653 0.00110 0.00874 0.02526 0.03416 -1.42237 D26 1.75745 0.00770 0.02048 0.01833 0.03764 1.79509 D27 -1.88094 -0.00140 -0.04312 -0.06379 -0.10524 -1.98617 D28 -1.32788 0.00677 0.03967 0.05198 0.08998 -1.23790 D29 1.31692 -0.00233 -0.02393 -0.03014 -0.05290 1.26401 Item Value Threshold Converged? Maximum Force 0.008099 0.000450 NO RMS Force 0.003074 0.000300 NO Maximum Displacement 0.065777 0.001800 NO RMS Displacement 0.026707 0.001200 NO Predicted change in Energy=-2.141907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049747 -0.077364 -0.167514 2 1 0 -0.007646 -0.063942 0.922953 3 6 0 1.305786 -0.063340 -0.794659 4 1 0 1.513919 0.996600 -0.970572 5 1 0 1.209657 -0.532083 -1.761857 6 6 0 2.434834 -0.662622 0.086937 7 1 0 2.530963 -0.193879 1.054135 8 1 0 2.226701 -1.722562 0.262850 9 6 0 3.790367 -0.648598 -0.540208 10 1 0 3.748266 -0.662020 -1.630675 11 6 0 4.971491 -0.735067 0.196915 12 1 0 5.463891 -1.696324 0.192479 13 1 0 5.585699 0.150282 0.169728 14 6 0 -1.230871 0.009105 -0.904637 15 1 0 -1.845079 -0.876244 -0.877450 16 1 0 -1.723271 0.970362 -0.900201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091363 0.000000 3 C 1.493646 2.162244 0.000000 4 H 2.059939 2.650537 1.094412 0.000000 5 H 2.082017 2.984827 1.079089 1.748021 0.000000 6 C 2.565231 2.650103 1.552771 2.172425 2.221742 7 H 2.857633 2.545314 2.221742 2.559504 3.128904 8 H 2.841497 2.859906 2.172425 3.069729 2.559504 9 C 3.900215 4.111880 2.565231 2.841497 2.857633 10 H 4.111880 4.581003 2.650103 2.859906 2.545314 11 C 5.077224 5.076351 3.856400 4.039369 4.246102 12 H 5.757676 5.756386 4.575032 4.920042 4.824251 13 H 5.650115 5.647897 4.392417 4.312300 4.831810 14 C 1.394948 2.200387 2.540073 2.917767 2.642704 15 H 2.089363 2.697675 3.255091 3.846958 3.198755 16 H 2.106002 2.708698 3.202323 3.238061 3.406151 6 7 8 9 10 6 C 0.000000 7 H 1.079089 0.000000 8 H 1.094412 1.748021 0.000000 9 C 1.493646 2.082017 2.059939 0.000000 10 H 2.162244 2.984827 2.650537 1.091363 0.000000 11 C 2.540073 2.642704 2.917767 1.394948 2.200387 12 H 3.202323 3.406151 3.238061 2.106002 2.708698 13 H 3.255091 3.198755 3.846958 2.089363 2.697675 14 C 3.856400 4.246102 4.039369 5.077224 5.076351 15 H 4.392417 4.831810 4.312300 5.650115 5.647897 16 H 4.575032 4.824251 4.920042 5.757676 5.756386 11 12 13 14 15 11 C 0.000000 12 H 1.080043 0.000000 13 H 1.077884 1.850759 0.000000 14 C 6.343224 6.995140 6.902160 0.000000 15 H 6.902160 7.432249 7.574087 1.077884 0.000000 16 H 6.995140 7.743415 7.432249 1.080043 1.850759 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920057 0.285617 0.186347 2 1 0 -1.877956 0.299039 1.276814 3 6 0 -0.564524 0.299641 -0.440798 4 1 0 -0.356391 1.359581 -0.616711 5 1 0 -0.660653 -0.169102 -1.407996 6 6 0 0.564524 -0.299641 0.440798 7 1 0 0.660653 0.169102 1.407996 8 1 0 0.356391 -1.359581 0.616711 9 6 0 1.920057 -0.285617 -0.186347 10 1 0 1.877956 -0.299039 -1.276814 11 6 0 3.101181 -0.372086 0.550776 12 1 0 3.593581 -1.333343 0.546340 13 1 0 3.715389 0.513263 0.523589 14 6 0 -3.101181 0.372086 -0.550776 15 1 0 -3.715389 -0.513263 -0.523589 16 1 0 -3.593581 1.333343 -0.546340 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2001882 1.2348253 1.2067893 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.5648567142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.308913886 A.U. after 18 cycles Convg = 0.7971D-08 -V/T = 2.0006 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001667318 0.015233585 0.000368193 2 1 0.005592031 0.001694279 0.008853785 3 6 0.006189985 -0.014065049 0.008419974 4 1 -0.004848224 0.000574440 -0.000196569 5 1 0.000373642 0.000253033 -0.002563488 6 6 -0.006189985 0.014065049 -0.008419974 7 1 -0.000373642 -0.000253033 0.002563488 8 1 0.004848224 -0.000574440 0.000196569 9 6 0.001667318 -0.015233585 -0.000368193 10 1 -0.005592031 -0.001694279 -0.008853785 11 6 -0.006603858 0.002744326 0.020862839 12 1 0.006671246 0.001791042 -0.011207249 13 1 0.005379880 0.000709362 0.001423088 14 6 0.006603858 -0.002744326 -0.020862839 15 1 -0.005379880 -0.000709362 -0.001423088 16 1 -0.006671246 -0.001791042 0.011207249 ------------------------------------------------------------------- Cartesian Forces: Max 0.020862839 RMS 0.007572930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012067250 RMS 0.004439382 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 9 8 10 11 12 Trust test= 9.83D-01 RLast= 2.46D-01 DXMaxT set to 2.12D-01 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.431 Quartic linear search produced a step of 0.86255. Iteration 1 RMS(Cart)= 0.02334550 RMS(Int)= 0.00202898 Iteration 2 RMS(Cart)= 0.00111813 RMS(Int)= 0.00182600 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00182600 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00182600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06238 0.00908 -0.00891 0.00000 -0.00891 2.05347 R2 2.82258 0.00049 -0.00527 0.00000 -0.00527 2.81731 R3 2.63607 0.01014 0.00434 0.00000 0.00434 2.64041 R4 2.06814 -0.00033 0.00104 0.00000 0.00104 2.06918 R5 2.03918 0.00215 -0.00187 0.00000 -0.00187 2.03731 R6 2.93431 -0.00290 0.00080 0.00000 0.00080 2.93512 R7 2.03918 0.00215 -0.00187 0.00000 -0.00187 2.03731 R8 2.06814 -0.00033 0.00104 0.00000 0.00104 2.06918 R9 2.82258 0.00049 -0.00527 0.00000 -0.00527 2.81731 R10 2.06238 0.00908 -0.00891 0.00000 -0.00891 2.05347 R11 2.63607 0.01014 0.00434 0.00000 0.00434 2.64041 R12 2.04099 0.00149 0.00341 0.00000 0.00341 2.04440 R13 2.03691 0.00361 0.00168 0.00000 0.00168 2.03859 R14 2.03691 0.00361 0.00168 0.00000 0.00168 2.03859 R15 2.04099 0.00149 0.00341 0.00000 0.00341 2.04440 A1 1.96536 -0.00442 0.01085 0.00000 0.01024 1.97561 A2 2.16505 0.00552 -0.00605 0.00000 -0.00658 2.15847 A3 2.14834 -0.00085 -0.00761 0.00000 -0.00818 2.14016 A4 1.82262 -0.00546 0.00136 0.00000 0.00136 1.82398 A5 1.86650 -0.00064 0.00053 0.00000 0.00052 1.86702 A6 2.00190 0.00479 -0.00005 0.00000 -0.00006 2.00184 A7 1.86876 -0.00026 -0.00365 0.00000 -0.00364 1.86512 A8 1.90368 0.00229 -0.00348 0.00000 -0.00347 1.90021 A9 1.98888 -0.00139 0.00475 0.00000 0.00475 1.99363 A10 1.98888 -0.00139 0.00475 0.00000 0.00475 1.99363 A11 1.90368 0.00229 -0.00348 0.00000 -0.00347 1.90021 A12 2.00190 0.00479 -0.00005 0.00000 -0.00006 2.00184 A13 1.86876 -0.00026 -0.00365 0.00000 -0.00364 1.86512 A14 1.86650 -0.00064 0.00053 0.00000 0.00052 1.86702 A15 1.82262 -0.00546 0.00136 0.00000 0.00136 1.82398 A16 1.96536 -0.00442 0.01085 0.00000 0.01024 1.97561 A17 2.14834 -0.00085 -0.00761 0.00000 -0.00818 2.14016 A18 2.16505 0.00552 -0.00605 0.00000 -0.00658 2.15847 A19 2.02531 -0.00607 -0.02023 0.00000 -0.02503 2.00028 A20 2.00230 0.00469 -0.02712 0.00000 -0.03198 1.97032 A21 2.06139 -0.00470 -0.02153 0.00000 -0.02832 2.03306 A22 2.00230 0.00469 -0.02712 0.00000 -0.03198 1.97032 A23 2.02531 -0.00607 -0.02023 0.00000 -0.02503 2.00028 A24 2.06139 -0.00470 -0.02153 0.00000 -0.02832 2.03306 D1 -1.62179 -0.00344 0.01145 0.00000 0.01161 -1.61018 D2 2.68423 -0.00047 0.01473 0.00000 0.01488 2.69912 D3 0.46078 -0.00164 0.00806 0.00000 0.00821 0.46900 D4 1.42237 -0.00035 -0.02946 0.00000 -0.02962 1.39275 D5 -0.55479 0.00262 -0.02619 0.00000 -0.02634 -0.58113 D6 -2.77824 0.00145 -0.03286 0.00000 -0.03301 -2.81125 D7 -1.26401 0.00120 0.04563 0.00000 0.04369 -1.22033 D8 1.23790 -0.00923 -0.07761 0.00000 -0.07518 1.16273 D9 1.98617 -0.00164 0.09077 0.00000 0.08834 2.07452 D10 -1.79509 -0.01207 -0.03247 0.00000 -0.03052 -1.82562 D11 -0.98202 0.00197 0.00471 0.00000 0.00472 -0.97730 D12 1.10490 0.00235 0.00071 0.00000 0.00071 1.10560 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.05467 -0.00038 0.00400 0.00000 0.00401 1.05869 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10490 -0.00235 -0.00071 0.00000 -0.00071 -1.10560 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05467 0.00038 -0.00400 0.00000 -0.00401 -1.05869 D19 0.98202 -0.00197 -0.00471 0.00000 -0.00472 0.97730 D20 -0.46078 0.00164 -0.00806 0.00000 -0.00821 -0.46900 D21 2.77824 -0.00145 0.03286 0.00000 0.03301 2.81125 D22 -2.68423 0.00047 -0.01473 0.00000 -0.01488 -2.69912 D23 0.55479 -0.00262 0.02619 0.00000 0.02634 0.58113 D24 1.62179 0.00344 -0.01145 0.00000 -0.01161 1.61018 D25 -1.42237 0.00035 0.02946 0.00000 0.02962 -1.39275 D26 1.79509 0.01207 0.03247 0.00000 0.03052 1.82562 D27 -1.98617 0.00164 -0.09077 0.00000 -0.08834 -2.07452 D28 -1.23790 0.00923 0.07761 0.00000 0.07518 -1.16273 D29 1.26401 -0.00120 -0.04563 0.00000 -0.04369 1.22033 Item Value Threshold Converged? Maximum Force 0.012067 0.000450 NO RMS Force 0.004439 0.000300 NO Maximum Displacement 0.057267 0.001800 NO RMS Displacement 0.023543 0.001200 NO Predicted change in Energy=-1.510325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051825 -0.099803 -0.182427 2 1 0 -0.028479 -0.073379 0.903651 3 6 0 1.304938 -0.072034 -0.799741 4 1 0 1.504236 0.990055 -0.976335 5 1 0 1.219977 -0.539437 -1.767529 6 6 0 2.435682 -0.653928 0.092019 7 1 0 2.520643 -0.186525 1.059807 8 1 0 2.236384 -1.716017 0.268613 9 6 0 3.792445 -0.626159 -0.525295 10 1 0 3.769099 -0.652583 -1.611373 11 6 0 4.964742 -0.734516 0.227220 12 1 0 5.452497 -1.698168 0.165054 13 1 0 5.600339 0.132868 0.141104 14 6 0 -1.224122 0.008554 -0.934942 15 1 0 -1.859719 -0.858830 -0.848826 16 1 0 -1.711877 0.972206 -0.872776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 C 1.490857 2.163225 0.000000 4 H 2.058983 2.648481 1.094961 0.000000 5 H 2.079257 2.985139 1.078099 1.745319 0.000000 6 C 2.563215 2.658547 1.553197 2.170634 2.224627 7 H 2.858016 2.556405 2.224627 2.561893 3.132109 8 H 2.837514 2.868996 2.170634 3.067371 2.561893 9 C 3.895257 4.116663 2.563215 2.837514 2.858016 10 H 4.116663 4.591559 2.658547 2.868996 2.556405 11 C 5.073127 5.082019 3.858458 4.049418 4.247392 12 H 5.742218 5.764248 4.558222 4.911016 4.794972 13 H 5.666195 5.683977 4.402005 4.331454 4.825188 14 C 1.397247 2.194698 2.533953 2.899827 2.639529 15 H 2.070915 2.653592 3.261366 3.840681 3.229636 16 H 2.093217 2.661347 3.193265 3.217829 3.417809 6 7 8 9 10 6 C 0.000000 7 H 1.078099 0.000000 8 H 1.094961 1.745319 0.000000 9 C 1.490857 2.079257 2.058983 0.000000 10 H 2.163225 2.985139 2.648481 1.086650 0.000000 11 C 2.533953 2.639529 2.899827 1.397247 2.194698 12 H 3.193265 3.417809 3.217829 2.093217 2.661347 13 H 3.261366 3.229636 3.840681 2.070915 2.653592 14 C 3.858458 4.247392 4.049418 5.073127 5.082019 15 H 4.402005 4.825188 4.331454 5.666195 5.683977 16 H 4.558222 4.794972 4.911016 5.742218 5.764248 11 12 13 14 15 11 C 0.000000 12 H 1.081848 0.000000 13 H 1.078774 1.837152 0.000000 14 C 6.340726 6.978548 6.909891 0.000000 15 H 6.909891 7.429733 7.590513 1.078774 0.000000 16 H 6.978548 7.715973 7.429733 1.081848 1.837152 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922135 0.263178 0.171434 2 1 0 -1.898789 0.289602 1.257512 3 6 0 -0.565372 0.290947 -0.445880 4 1 0 -0.366074 1.353036 -0.622474 5 1 0 -0.650333 -0.176456 -1.413668 6 6 0 0.565372 -0.290947 0.445880 7 1 0 0.650333 0.176456 1.413668 8 1 0 0.366074 -1.353036 0.622474 9 6 0 1.922135 -0.263178 -0.171434 10 1 0 1.898789 -0.289602 -1.257512 11 6 0 3.094432 -0.371535 0.581081 12 1 0 3.582187 -1.335187 0.518915 13 1 0 3.730029 0.495849 0.494965 14 6 0 -3.094432 0.371535 -0.581081 15 1 0 -3.730029 -0.495849 -0.494965 16 1 0 -3.582187 1.335187 -0.518915 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3502419 1.2364148 1.2073395 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.7112422348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.310335270 A.U. after 17 cycles Convg = 0.3310D-08 -V/T = 2.0004 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000699272 0.022521941 -0.000770712 2 1 0.006534946 0.002923832 0.011249029 3 6 0.006730553 -0.016896776 0.010466036 4 1 -0.006179766 0.000047721 0.000319178 5 1 0.000780139 -0.000519132 -0.003518258 6 6 -0.006730553 0.016896776 -0.010466036 7 1 -0.000780139 0.000519132 0.003518258 8 1 0.006179766 -0.000047721 -0.000319178 9 6 0.000699272 -0.022521941 0.000770712 10 1 -0.006534946 -0.002923832 -0.011249029 11 6 -0.007200896 0.004576103 0.023534414 12 1 0.008037250 0.002075279 -0.015015293 13 1 0.006782639 0.002104357 0.004227942 14 6 0.007200896 -0.004576103 -0.023534414 15 1 -0.006782639 -0.002104357 -0.004227942 16 1 -0.008037250 -0.002075279 0.015015293 ------------------------------------------------------------------- Cartesian Forces: Max 0.023534414 RMS 0.009502935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015831001 RMS 0.005893283 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.783 Quartic linear search produced a step of 1.00489. Iteration 1 RMS(Cart)= 0.02398079 RMS(Int)= 0.00192236 Iteration 2 RMS(Cart)= 0.00112724 RMS(Int)= 0.00169950 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00169950 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00169950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05347 0.01145 -0.00895 0.00000 -0.00895 2.04452 R2 2.81731 0.00037 -0.00530 0.00000 -0.00530 2.81201 R3 2.64041 0.01258 0.00437 0.00000 0.00437 2.64478 R4 2.06918 -0.00113 0.00104 0.00000 0.00104 2.07022 R5 2.03731 0.00332 -0.00188 0.00000 -0.00188 2.03543 R6 2.93512 -0.00279 0.00081 0.00000 0.00081 2.93592 R7 2.03731 0.00332 -0.00188 0.00000 -0.00188 2.03543 R8 2.06918 -0.00113 0.00104 0.00000 0.00104 2.07022 R9 2.81731 0.00037 -0.00530 0.00000 -0.00530 2.81201 R10 2.05347 0.01145 -0.00895 0.00000 -0.00895 2.04452 R11 2.64041 0.01258 0.00437 0.00000 0.00437 2.64478 R12 2.04440 0.00264 0.00343 0.00000 0.00343 2.04782 R13 2.03859 0.00535 0.00169 0.00000 0.00169 2.04028 R14 2.03859 0.00535 0.00169 0.00000 0.00169 2.04028 R15 2.04440 0.00264 0.00343 0.00000 0.00343 2.04782 A1 1.97561 -0.00522 0.01029 0.00000 0.00971 1.98532 A2 2.15847 0.00589 -0.00661 0.00000 -0.00710 2.15137 A3 2.14016 -0.00010 -0.00822 0.00000 -0.00877 2.13139 A4 1.82398 -0.00697 0.00137 0.00000 0.00136 1.82535 A5 1.86702 -0.00057 0.00052 0.00000 0.00050 1.86752 A6 2.00184 0.00623 -0.00006 0.00000 -0.00007 2.00177 A7 1.86512 0.00006 -0.00366 0.00000 -0.00365 1.86148 A8 1.90021 0.00292 -0.00349 0.00000 -0.00348 1.89673 A9 1.99363 -0.00248 0.00477 0.00000 0.00477 1.99840 A10 1.99363 -0.00248 0.00477 0.00000 0.00477 1.99840 A11 1.90021 0.00292 -0.00349 0.00000 -0.00348 1.89673 A12 2.00184 0.00623 -0.00006 0.00000 -0.00007 2.00177 A13 1.86512 0.00006 -0.00366 0.00000 -0.00365 1.86148 A14 1.86702 -0.00057 0.00052 0.00000 0.00050 1.86752 A15 1.82398 -0.00697 0.00137 0.00000 0.00136 1.82535 A16 1.97561 -0.00522 0.01029 0.00000 0.00971 1.98532 A17 2.14016 -0.00010 -0.00822 0.00000 -0.00877 2.13139 A18 2.15847 0.00589 -0.00661 0.00000 -0.00710 2.15137 A19 2.00028 -0.01002 -0.02515 0.00000 -0.02916 1.97112 A20 1.97032 0.00845 -0.03214 0.00000 -0.03623 1.93409 A21 2.03306 -0.00589 -0.02846 0.00000 -0.03495 1.99811 A22 1.97032 0.00845 -0.03214 0.00000 -0.03623 1.93409 A23 2.00028 -0.01002 -0.02515 0.00000 -0.02916 1.97112 A24 2.03306 -0.00589 -0.02846 0.00000 -0.03495 1.99811 D1 -1.61018 -0.00449 0.01167 0.00000 0.01181 -1.59838 D2 2.69912 -0.00125 0.01496 0.00000 0.01510 2.71421 D3 0.46900 -0.00212 0.00825 0.00000 0.00840 0.47739 D4 1.39275 0.00034 -0.02976 0.00000 -0.02990 1.36285 D5 -0.58113 0.00358 -0.02647 0.00000 -0.02661 -0.60774 D6 -2.81125 0.00271 -0.03317 0.00000 -0.03331 -2.84456 D7 -1.22033 -0.00068 0.04390 0.00000 0.04178 -1.17854 D8 1.16273 -0.01143 -0.07555 0.00000 -0.07296 1.08977 D9 2.07452 -0.00507 0.08877 0.00000 0.08619 2.16070 D10 -1.82562 -0.01583 -0.03067 0.00000 -0.02856 -1.85417 D11 -0.97730 0.00240 0.00474 0.00000 0.00475 -0.97255 D12 1.10560 0.00295 0.00071 0.00000 0.00071 1.10632 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.05869 -0.00056 0.00403 0.00000 0.00404 1.06273 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10560 -0.00295 -0.00071 0.00000 -0.00071 -1.10632 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.05869 0.00056 -0.00403 0.00000 -0.00404 -1.06273 D19 0.97730 -0.00240 -0.00474 0.00000 -0.00475 0.97255 D20 -0.46900 0.00212 -0.00825 0.00000 -0.00840 -0.47739 D21 2.81125 -0.00271 0.03317 0.00000 0.03331 2.84456 D22 -2.69912 0.00125 -0.01496 0.00000 -0.01510 -2.71421 D23 0.58113 -0.00358 0.02647 0.00000 0.02661 0.60774 D24 1.61018 0.00449 -0.01167 0.00000 -0.01181 1.59838 D25 -1.39275 -0.00034 0.02976 0.00000 0.02990 -1.36285 D26 1.82562 0.01583 0.03067 0.00000 0.02856 1.85417 D27 -2.07452 0.00507 -0.08877 0.00000 -0.08619 -2.16070 D28 -1.16273 0.01143 0.07555 0.00000 0.07296 -1.08977 D29 1.22033 0.00068 -0.04390 0.00000 -0.04178 1.17854 Item Value Threshold Converged? Maximum Force 0.015831 0.000450 NO RMS Force 0.005893 0.000300 NO Maximum Displacement 0.057688 0.001800 NO RMS Displacement 0.024216 0.001200 NO Predicted change in Energy=-9.126937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053603 -0.122738 -0.197712 2 1 0 -0.048789 -0.083343 0.883473 3 6 0 1.304253 -0.081032 -0.804995 4 1 0 1.494460 0.983127 -0.982575 5 1 0 1.230691 -0.547246 -1.773183 6 6 0 2.436367 -0.644930 0.097273 7 1 0 2.509929 -0.178716 1.065461 8 1 0 2.246160 -1.709089 0.274852 9 6 0 3.794223 -0.603224 -0.510010 10 1 0 3.789409 -0.642619 -1.591195 11 6 0 4.957083 -0.733857 0.257747 12 1 0 5.437371 -1.697634 0.136165 13 1 0 5.610389 0.113234 0.111761 14 6 0 -1.216463 0.007895 -0.965469 15 1 0 -1.869769 -0.839196 -0.819483 16 1 0 -1.696751 0.971672 -0.843887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081913 0.000000 3 C 1.488054 2.163713 0.000000 4 H 2.058019 2.645961 1.095512 0.000000 5 H 2.076469 2.984978 1.077105 1.742606 0.000000 6 C 2.561181 2.666363 1.553624 2.168831 2.227510 7 H 2.858397 2.566954 2.227510 2.564275 3.135308 8 H 2.833502 2.877544 2.168831 3.064996 2.564275 9 C 3.890264 4.120778 2.561181 2.833502 2.858397 10 H 4.120778 4.600928 2.666363 2.877544 2.566954 11 C 5.068321 5.086596 3.859892 4.059088 4.247999 12 H 5.722111 5.767352 4.536722 4.897408 4.760793 13 H 5.677346 5.714935 4.406925 4.346856 4.813626 14 C 1.399557 2.188693 2.527384 2.881054 2.636124 15 H 2.048993 2.605253 3.263348 3.829555 3.256936 16 H 2.077309 2.610098 3.180522 3.194243 3.426459 6 7 8 9 10 6 C 0.000000 7 H 1.077105 0.000000 8 H 1.095512 1.742606 0.000000 9 C 1.488054 2.076469 2.058019 0.000000 10 H 2.163713 2.984978 2.645961 1.081913 0.000000 11 C 2.527384 2.636124 2.881054 1.399557 2.188693 12 H 3.180522 3.426459 3.194243 2.077309 2.610098 13 H 3.263348 3.256936 3.829555 2.048993 2.605253 14 C 3.859892 4.247999 4.059088 5.068321 5.086596 15 H 4.406925 4.813626 4.346856 5.677346 5.714935 16 H 4.536722 4.760793 4.897408 5.722111 5.767352 11 12 13 14 15 11 C 0.000000 12 H 1.083662 0.000000 13 H 1.079668 1.819278 0.000000 14 C 6.337123 6.956719 6.912122 0.000000 15 H 6.912122 7.419196 7.597835 1.079668 0.000000 16 H 6.956719 7.679934 7.419196 1.083662 1.819278 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923913 0.240243 0.156149 2 1 0 -1.919099 0.279638 1.237334 3 6 0 -0.566057 0.281949 -0.451134 4 1 0 -0.375850 1.346108 -0.628713 5 1 0 -0.639619 -0.184265 -1.419322 6 6 0 0.566057 -0.281949 0.451134 7 1 0 0.639619 0.184265 1.419322 8 1 0 0.375850 -1.346108 0.628713 9 6 0 1.923913 -0.240243 -0.156149 10 1 0 1.919099 -0.279638 -1.237334 11 6 0 3.086773 -0.370876 0.611608 12 1 0 3.567061 -1.334653 0.490026 13 1 0 3.740079 0.476215 0.465622 14 6 0 -3.086773 0.370876 -0.611608 15 1 0 -3.740079 -0.476215 -0.465622 16 1 0 -3.567061 1.334653 -0.490026 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4810412 1.2387624 1.2085528 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.8966141802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.311088761 A.U. after 19 cycles Convg = 0.9328D-09 -V/T = 2.0002 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001383635 0.029402263 -0.001777155 2 1 0.007255276 0.005597372 0.013533201 3 6 0.007361146 -0.020329437 0.012529448 4 1 -0.007451956 -0.000613184 0.000884749 5 1 0.001394380 -0.001341015 -0.004642645 6 6 -0.007361146 0.020329437 -0.012529448 7 1 -0.001394380 0.001341015 0.004642645 8 1 0.007451956 0.000613184 -0.000884749 9 6 -0.001383635 -0.029402263 0.001777155 10 1 -0.007255276 -0.005597372 -0.013533201 11 6 -0.007059154 0.005720078 0.025112595 12 1 0.009632230 0.002364472 -0.019487148 13 1 0.008480016 0.004430928 0.008537885 14 6 0.007059154 -0.005720078 -0.025112595 15 1 -0.008480016 -0.004430928 -0.008537885 16 1 -0.009632230 -0.002364472 0.019487148 ------------------------------------------------------------------- Cartesian Forces: Max 0.029402263 RMS 0.011544988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019987247 RMS 0.007775708 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- 0.00076 0.00237 0.00237 0.00237 0.00299 Eigenvalues --- 0.00390 0.01278 0.02403 0.03612 0.03832 Eigenvalues --- 0.05074 0.05076 0.08147 0.09775 0.11005 Eigenvalues --- 0.13037 0.13079 0.13322 0.15792 0.16000 Eigenvalues --- 0.16000 0.17035 0.19182 0.21955 0.21964 Eigenvalues --- 0.22038 0.27651 0.28519 0.28519 0.29397 Eigenvalues --- 0.31793 0.35622 0.36387 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37293 0.37757 Eigenvalues --- 0.38569 0.690951000.000001000.000001000.00000 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=-1.91905172D-02. Quartic linear search produced a step of 0.20550. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.02925993 RMS(Int)= 0.00189673 Iteration 2 RMS(Cart)= 0.00169292 RMS(Int)= 0.00129246 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00129245 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00129245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04452 0.01376 -0.00184 0.00420 0.00236 2.04688 R2 2.81201 0.00059 -0.00109 -0.00301 -0.00410 2.80791 R3 2.64478 0.01579 0.00090 -0.00719 -0.00630 2.63848 R4 2.07022 -0.00203 0.00021 0.00996 0.01018 2.08039 R5 2.03543 0.00466 -0.00039 -0.00184 -0.00223 2.03320 R6 2.93592 -0.00281 0.00017 -0.00773 -0.00757 2.92836 R7 2.03543 0.00466 -0.00039 -0.00184 -0.00223 2.03320 R8 2.07022 -0.00203 0.00021 0.00996 0.01018 2.08039 R9 2.81201 0.00059 -0.00109 -0.00301 -0.00410 2.80791 R10 2.04452 0.01376 -0.00184 0.00420 0.00236 2.04688 R11 2.64478 0.01579 0.00090 -0.00719 -0.00630 2.63848 R12 2.04782 0.00435 0.00070 0.00799 0.00870 2.05652 R13 2.04028 0.00745 0.00035 0.00900 0.00935 2.04963 R14 2.04028 0.00745 0.00035 0.00900 0.00935 2.04963 R15 2.04782 0.00435 0.00070 0.00799 0.00870 2.05652 A1 1.98532 -0.00586 0.00200 -0.02555 -0.02361 1.96170 A2 2.15137 0.00543 -0.00146 0.01571 0.01421 2.16557 A3 2.13139 0.00144 -0.00180 0.01157 0.00972 2.14111 A4 1.82535 -0.00845 0.00028 -0.03009 -0.02978 1.79557 A5 1.86752 -0.00034 0.00010 0.00448 0.00419 1.87171 A6 2.00177 0.00764 -0.00001 0.01519 0.01498 2.01675 A7 1.86148 0.00040 -0.00075 -0.01477 -0.01557 1.84591 A8 1.89673 0.00354 -0.00072 0.00562 0.00504 1.90177 A9 1.99840 -0.00371 0.00098 0.01336 0.01410 2.01250 A10 1.99840 -0.00371 0.00098 0.01336 0.01410 2.01250 A11 1.89673 0.00354 -0.00072 0.00562 0.00504 1.90177 A12 2.00177 0.00764 -0.00001 0.01519 0.01498 2.01675 A13 1.86148 0.00040 -0.00075 -0.01477 -0.01557 1.84591 A14 1.86752 -0.00034 0.00010 0.00448 0.00419 1.87171 A15 1.82535 -0.00845 0.00028 -0.03009 -0.02978 1.79557 A16 1.98532 -0.00586 0.00200 -0.02555 -0.02361 1.96170 A17 2.13139 0.00144 -0.00180 0.01157 0.00972 2.14111 A18 2.15137 0.00543 -0.00146 0.01571 0.01421 2.16557 A19 1.97112 -0.01467 -0.00599 -0.05439 -0.06302 1.90811 A20 1.93409 0.01438 -0.00745 -0.01322 -0.02329 1.91080 A21 1.99811 -0.00719 -0.00718 -0.03702 -0.04928 1.94884 A22 1.93409 0.01438 -0.00745 -0.01322 -0.02329 1.91080 A23 1.97112 -0.01467 -0.00599 -0.05439 -0.06302 1.90811 A24 1.99811 -0.00719 -0.00718 -0.03702 -0.04928 1.94884 D1 -1.59838 -0.00542 0.00243 -0.01485 -0.01230 -1.61068 D2 2.71421 -0.00199 0.00310 0.01320 0.01630 2.73052 D3 0.47739 -0.00251 0.00173 -0.01969 -0.01800 0.45939 D4 1.36285 0.00106 -0.00614 -0.00316 -0.00924 1.35361 D5 -0.60774 0.00449 -0.00547 0.02489 0.01936 -0.58838 D6 -2.84456 0.00398 -0.00685 -0.00801 -0.01494 -2.85951 D7 -1.17854 -0.00423 0.00859 0.05656 0.06315 -1.11540 D8 1.08977 -0.01410 -0.01499 -0.05227 -0.06517 1.02459 D9 2.16070 -0.01011 0.01771 0.04804 0.06367 2.22437 D10 -1.85417 -0.01999 -0.00587 -0.06079 -0.06465 -1.91882 D11 -0.97255 0.00291 0.00098 0.03100 0.03214 -0.94041 D12 1.10632 0.00356 0.00015 0.02476 0.02498 1.13129 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.06273 -0.00065 0.00083 0.00624 0.00717 1.06989 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10632 -0.00356 -0.00015 -0.02476 -0.02498 -1.13129 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.06273 0.00065 -0.00083 -0.00624 -0.00717 -1.06989 D19 0.97255 -0.00291 -0.00098 -0.03100 -0.03214 0.94041 D20 -0.47739 0.00251 -0.00173 0.01969 0.01800 -0.45939 D21 2.84456 -0.00398 0.00685 0.00801 0.01494 2.85951 D22 -2.71421 0.00199 -0.00310 -0.01320 -0.01630 -2.73052 D23 0.60774 -0.00449 0.00547 -0.02489 -0.01936 0.58838 D24 1.59838 0.00542 -0.00243 0.01485 0.01230 1.61068 D25 -1.36285 -0.00106 0.00614 0.00316 0.00924 -1.35361 D26 1.85417 0.01999 0.00587 0.06079 0.06465 1.91882 D27 -2.16070 0.01011 -0.01771 -0.04804 -0.06367 -2.22437 D28 -1.08977 0.01410 0.01499 0.05227 0.06517 -1.02459 D29 1.17854 0.00423 -0.00859 -0.05656 -0.06315 1.11540 Item Value Threshold Converged? Maximum Force 0.019987 0.000450 NO RMS Force 0.007776 0.000300 NO Maximum Displacement 0.086109 0.001800 NO RMS Displacement 0.029577 0.001200 NO Predicted change in Energy=-5.638671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060894 -0.126318 -0.228344 2 1 0 -0.049169 -0.081914 0.853847 3 6 0 1.305548 -0.094148 -0.811139 4 1 0 1.470739 0.979461 -0.990157 5 1 0 1.247531 -0.547353 -1.785230 6 6 0 2.435072 -0.631814 0.103417 7 1 0 2.493089 -0.178609 1.077508 8 1 0 2.269881 -1.705423 0.282435 9 6 0 3.801515 -0.599644 -0.479378 10 1 0 3.789789 -0.644048 -1.561569 11 6 0 4.955152 -0.728652 0.296459 12 1 0 5.421998 -1.689900 0.090598 13 1 0 5.627120 0.096142 0.085357 14 6 0 -1.214532 0.002690 -1.004181 15 1 0 -1.886500 -0.822104 -0.793080 16 1 0 -1.681378 0.963938 -0.798320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083165 0.000000 3 C 1.485884 2.146529 0.000000 4 H 2.036912 2.614764 1.100897 0.000000 5 H 2.076810 2.977044 1.075924 1.735835 0.000000 6 C 2.568159 2.652732 1.549620 2.173028 2.232572 7 H 2.868940 2.553909 2.232572 2.581001 3.143669 8 H 2.861291 2.887955 2.173028 3.076805 2.581001 9 C 3.899392 4.107712 2.568159 2.861291 2.868940 10 H 4.107712 4.570320 2.652732 2.887955 2.553909 11 C 5.079267 5.076631 3.866391 4.088296 4.255908 12 H 5.710396 5.753419 4.506075 4.889373 4.717024 13 H 5.701001 5.730841 4.417681 4.383206 4.805620 14 C 1.396226 2.194880 2.529318 2.857440 2.640897 15 H 2.033687 2.576050 3.274052 3.815172 3.298788 16 H 2.034575 2.547071 3.168822 3.157987 3.440421 6 7 8 9 10 6 C 0.000000 7 H 1.075924 0.000000 8 H 1.100897 1.735835 0.000000 9 C 1.485884 2.076810 2.036912 0.000000 10 H 2.146529 2.977044 2.614764 1.083165 0.000000 11 C 2.529318 2.640897 2.857440 1.396226 2.194880 12 H 3.168822 3.440421 3.157987 2.034575 2.547071 13 H 3.274052 3.298788 3.815172 2.033687 2.576050 14 C 3.866391 4.255908 4.088296 5.079267 5.076631 15 H 4.417681 4.805620 4.383206 5.701001 5.730841 16 H 4.506075 4.717024 4.889373 5.710396 5.753419 11 12 13 14 15 11 C 0.000000 12 H 1.088265 0.000000 13 H 1.084615 1.797790 0.000000 14 C 6.347561 6.935916 6.928495 0.000000 15 H 6.928495 7.412699 7.620323 1.084615 0.000000 16 H 6.935916 7.634852 7.412699 1.088265 1.797790 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931205 0.236663 0.125517 2 1 0 -1.919479 0.281067 1.207708 3 6 0 -0.564762 0.268833 -0.457278 4 1 0 -0.399571 1.342442 -0.636296 5 1 0 -0.622779 -0.184372 -1.431369 6 6 0 0.564762 -0.268833 0.457278 7 1 0 0.622779 0.184372 1.431369 8 1 0 0.399571 -1.342442 0.636296 9 6 0 1.931205 -0.236663 -0.125517 10 1 0 1.919479 -0.281067 -1.207708 11 6 0 3.084842 -0.365671 0.650320 12 1 0 3.551688 -1.326919 0.444459 13 1 0 3.756810 0.459123 0.439219 14 6 0 -3.084842 0.365671 -0.650320 15 1 0 -3.756810 -0.459123 -0.439219 16 1 0 -3.551688 1.326919 -0.444459 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7929352 1.2354127 1.2055284 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.9941659062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.316452111 A.U. after 16 cycles Convg = 0.2452D-08 -V/T = 2.0001 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010180844 0.022876511 0.004619209 2 1 0.003799376 0.005531421 0.012529261 3 6 0.006047619 -0.011063837 0.008508024 4 1 -0.005273599 -0.003201716 0.001331877 5 1 0.002210972 -0.003192885 -0.004899066 6 6 -0.006047619 0.011063837 -0.008508024 7 1 -0.002210972 0.003192885 0.004899066 8 1 0.005273599 0.003201716 -0.001331877 9 6 -0.010180844 -0.022876511 -0.004619209 10 1 -0.003799376 -0.005531421 -0.012529261 11 6 -0.003616276 0.004544296 0.025296871 12 1 0.010349959 0.002189377 -0.017246769 13 1 0.008517632 0.003354296 0.007388192 14 6 0.003616276 -0.004544296 -0.025296871 15 1 -0.008517632 -0.003354296 -0.007388192 16 1 -0.010349959 -0.002189377 0.017246769 ------------------------------------------------------------------- Cartesian Forces: Max 0.025296871 RMS 0.009962506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020247919 RMS 0.007371082 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 Trust test= 9.51D-01 RLast= 2.42D-01 DXMaxT set to 3.00D-01 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 0.769 Quartic linear search produced a step of 1.23814. Iteration 1 RMS(Cart)= 0.03670748 RMS(Int)= 0.00356625 Iteration 2 RMS(Cart)= 0.00238539 RMS(Int)= 0.00289820 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00289820 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00289820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04688 0.01279 0.00293 0.00000 0.00293 2.04981 R2 2.80791 0.00144 -0.00508 0.00000 -0.00508 2.80284 R3 2.63848 0.02025 -0.00780 0.00000 -0.00780 2.63069 R4 2.08039 -0.00413 0.01260 0.00000 0.01260 2.09299 R5 2.03320 0.00566 -0.00276 0.00000 -0.00276 2.03044 R6 2.92836 -0.00488 -0.00937 0.00000 -0.00937 2.91899 R7 2.03320 0.00566 -0.00276 0.00000 -0.00276 2.03044 R8 2.08039 -0.00413 0.01260 0.00000 0.01260 2.09299 R9 2.80791 0.00144 -0.00508 0.00000 -0.00508 2.80284 R10 2.04688 0.01279 0.00293 0.00000 0.00293 2.04981 R11 2.63848 0.02025 -0.00780 0.00000 -0.00780 2.63069 R12 2.05652 0.00577 0.01077 0.00000 0.01077 2.06729 R13 2.04963 0.00639 0.01157 0.00000 0.01157 2.06120 R14 2.04963 0.00639 0.01157 0.00000 0.01157 2.06120 R15 2.05652 0.00577 0.01077 0.00000 0.01077 2.06729 A1 1.96170 -0.00088 -0.02924 0.00000 -0.02925 1.93246 A2 2.16557 0.00353 0.01759 0.00000 0.01760 2.18318 A3 2.14111 -0.00180 0.01203 0.00000 0.01203 2.15313 A4 1.79557 -0.00541 -0.03687 0.00000 -0.03677 1.75879 A5 1.87171 0.00114 0.00519 0.00000 0.00412 1.87583 A6 2.01675 0.00422 0.01855 0.00000 0.01800 2.03475 A7 1.84591 0.00072 -0.01928 0.00000 -0.01942 1.82649 A8 1.90177 0.00284 0.00624 0.00000 0.00664 1.90840 A9 2.01250 -0.00395 0.01746 0.00000 0.01679 2.02929 A10 2.01250 -0.00395 0.01746 0.00000 0.01679 2.02929 A11 1.90177 0.00284 0.00624 0.00000 0.00664 1.90840 A12 2.01675 0.00422 0.01855 0.00000 0.01800 2.03475 A13 1.84591 0.00072 -0.01928 0.00000 -0.01942 1.82649 A14 1.87171 0.00114 0.00519 0.00000 0.00412 1.87583 A15 1.79557 -0.00541 -0.03687 0.00000 -0.03677 1.75879 A16 1.96170 -0.00088 -0.02924 0.00000 -0.02925 1.93246 A17 2.14111 -0.00180 0.01203 0.00000 0.01203 2.15313 A18 2.16557 0.00353 0.01759 0.00000 0.01760 2.18318 A19 1.90811 -0.01123 -0.07802 0.00000 -0.08279 1.82532 A20 1.91080 0.01455 -0.02884 0.00000 -0.03323 1.87757 A21 1.94884 -0.00843 -0.06101 0.00000 -0.07265 1.87619 A22 1.91080 0.01455 -0.02884 0.00000 -0.03323 1.87757 A23 1.90811 -0.01123 -0.07802 0.00000 -0.08279 1.82532 A24 1.94884 -0.00843 -0.06101 0.00000 -0.07265 1.87619 D1 -1.61068 -0.00379 -0.01523 0.00000 -0.01495 -1.62563 D2 2.73052 -0.00272 0.02019 0.00000 0.02014 2.75065 D3 0.45939 -0.00173 -0.02229 0.00000 -0.02242 0.43697 D4 1.35361 0.00164 -0.01144 0.00000 -0.01123 1.34238 D5 -0.58838 0.00271 0.02397 0.00000 0.02385 -0.56453 D6 -2.85951 0.00370 -0.01850 0.00000 -0.01870 -2.87821 D7 -1.11540 -0.00403 0.07818 0.00000 0.07309 -1.04230 D8 1.02459 -0.01237 -0.08069 0.00000 -0.07551 0.94909 D9 2.22437 -0.00956 0.07883 0.00000 0.07364 2.29801 D10 -1.91882 -0.01790 -0.08005 0.00000 -0.07496 -1.99378 D11 -0.94041 0.00190 0.03979 0.00000 0.04024 -0.90017 D12 1.13129 0.00231 0.03092 0.00000 0.03111 1.16240 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.06989 -0.00042 0.00887 0.00000 0.00913 1.07902 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.13129 -0.00231 -0.03092 0.00000 -0.03111 -1.16240 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.06989 0.00042 -0.00887 0.00000 -0.00913 -1.07902 D19 0.94041 -0.00190 -0.03979 0.00000 -0.04024 0.90017 D20 -0.45939 0.00173 0.02229 0.00000 0.02242 -0.43697 D21 2.85951 -0.00370 0.01850 0.00000 0.01870 2.87821 D22 -2.73052 0.00272 -0.02019 0.00000 -0.02014 -2.75065 D23 0.58838 -0.00271 -0.02397 0.00000 -0.02385 0.56453 D24 1.61068 0.00379 0.01523 0.00000 0.01495 1.62563 D25 -1.35361 -0.00164 0.01144 0.00000 0.01123 -1.34238 D26 1.91882 0.01790 0.08005 0.00000 0.07496 1.99378 D27 -2.22437 0.00956 -0.07883 0.00000 -0.07364 -2.29801 D28 -1.02459 0.01237 0.08069 0.00000 0.07551 -0.94909 D29 1.11540 0.00403 -0.07818 0.00000 -0.07309 1.04230 Item Value Threshold Converged? Maximum Force 0.020248 0.000450 NO RMS Force 0.007371 0.000300 NO Maximum Displacement 0.109493 0.001800 NO RMS Displacement 0.037210 0.001200 NO Predicted change in Energy=-4.174665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068703 -0.130445 -0.265964 2 1 0 -0.048120 -0.080170 0.817388 3 6 0 1.307580 -0.110133 -0.818509 4 1 0 1.441567 0.974121 -1.000548 5 1 0 1.268092 -0.547486 -1.799138 6 6 0 2.433040 -0.615829 0.110787 7 1 0 2.472528 -0.178476 1.091416 8 1 0 2.299053 -1.700083 0.292826 9 6 0 3.809323 -0.595517 -0.441758 10 1 0 3.788740 -0.645792 -1.525111 11 6 0 4.951626 -0.722840 0.343657 12 1 0 5.395203 -1.673247 0.032657 13 1 0 5.640906 0.071227 0.053714 14 6 0 -1.211006 -0.003122 -1.051379 15 1 0 -1.900286 -0.797189 -0.761436 16 1 0 -1.654583 0.947286 -0.740379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084714 0.000000 3 C 1.483197 2.124849 0.000000 4 H 2.010123 2.575964 1.107564 0.000000 5 H 2.076430 2.965975 1.074462 1.727173 0.000000 6 C 2.576093 2.634838 1.544662 2.178538 2.238211 7 H 2.881431 2.537405 2.238211 2.601476 3.153115 8 H 2.895217 2.899742 2.178538 3.091839 2.601476 9 C 3.909767 4.090342 2.576093 2.895217 2.881431 10 H 4.090342 4.530863 2.634838 2.899742 2.537405 11 C 5.091785 5.063093 3.873643 4.123964 4.265061 12 H 5.685392 5.725685 4.458304 4.869016 4.653586 13 H 5.722106 5.742049 4.423955 4.422797 4.789297 14 C 1.392100 2.202392 2.531592 2.827319 2.646016 15 H 2.011153 2.537188 3.281114 3.789814 3.343320 16 H 1.975244 2.462322 3.146212 3.107178 3.449252 6 7 8 9 10 6 C 0.000000 7 H 1.074462 0.000000 8 H 1.107564 1.727173 0.000000 9 C 1.483197 2.076430 2.010123 0.000000 10 H 2.124849 2.965975 2.575964 1.084714 0.000000 11 C 2.531592 2.646016 2.827319 1.392100 2.202392 12 H 3.146212 3.449252 3.107178 1.975244 2.462322 13 H 3.281114 3.343320 3.789814 2.011153 2.537188 14 C 3.873643 4.265061 4.123964 5.091785 5.063093 15 H 4.423955 4.789297 4.422797 5.722106 5.742049 16 H 4.458304 4.653586 4.869016 5.685392 5.725685 11 12 13 14 15 11 C 0.000000 12 H 1.093964 0.000000 13 H 1.090740 1.761819 0.000000 14 C 6.359415 6.899743 6.940854 0.000000 15 H 6.940854 7.390685 7.634670 1.090740 0.000000 16 H 6.899743 7.560706 7.390685 1.093964 1.761819 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939013 0.232536 0.087897 2 1 0 -1.918430 0.282811 1.171249 3 6 0 -0.562730 0.252848 -0.464648 4 1 0 -0.428743 1.337102 -0.646687 5 1 0 -0.602218 -0.184505 -1.445277 6 6 0 0.562730 -0.252848 0.464648 7 1 0 0.602218 0.184505 1.445277 8 1 0 0.428743 -1.337102 0.646687 9 6 0 1.939013 -0.232536 -0.087897 10 1 0 1.918430 -0.282811 -1.171249 11 6 0 3.081316 -0.359859 0.697518 12 1 0 3.524893 -1.310267 0.386518 13 1 0 3.770596 0.434208 0.407575 14 6 0 -3.081316 0.359859 -0.697518 15 1 0 -3.770596 -0.434208 -0.407575 16 1 0 -3.524893 1.310267 -0.386518 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1622142 1.2325799 1.2027852 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 209.1917922352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.320159970 A.U. after 19 cycles Convg = 0.3521D-08 -V/T = 1.9999 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022127814 0.014344842 0.012098632 2 1 -0.000724971 0.008477924 0.010756358 3 6 0.004058311 -0.001891709 0.003603087 4 1 -0.002363904 -0.006299263 0.002165213 5 1 0.003581459 -0.005534667 -0.005611666 6 6 -0.004058311 0.001891709 -0.003603087 7 1 -0.003581459 0.005534667 0.005611666 8 1 0.002363904 0.006299263 -0.002165213 9 6 -0.022127814 -0.014344842 -0.012098632 10 1 0.000724971 -0.008477924 -0.010756358 11 6 0.001393077 0.002487767 0.021566537 12 1 0.012442575 0.001052831 -0.015732853 13 1 0.008289809 0.003857268 0.009918016 14 6 -0.001393077 -0.002487767 -0.021566537 15 1 -0.008289809 -0.003857268 -0.009918016 16 1 -0.012442575 -0.001052831 0.015732853 ------------------------------------------------------------------- Cartesian Forces: Max 0.022127814 RMS 0.009674903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026365685 RMS 0.008175423 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- 0.00096 0.00237 0.00237 0.00237 0.00296 Eigenvalues --- 0.00830 0.01253 0.03116 0.03245 0.04980 Eigenvalues --- 0.05000 0.06120 0.07141 0.10189 0.10844 Eigenvalues --- 0.12382 0.13343 0.13474 0.15804 0.16000 Eigenvalues --- 0.16000 0.16987 0.19282 0.21911 0.22034 Eigenvalues --- 0.22781 0.27427 0.28519 0.28519 0.28822 Eigenvalues --- 0.31978 0.35559 0.36409 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37415 0.37733 Eigenvalues --- 0.38767 0.835681000.000001000.000001000.00000 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=-1.00967915D-02. Quartic linear search produced a step of 0.33607. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.03471174 RMS(Int)= 0.00193487 Iteration 2 RMS(Cart)= 0.00189587 RMS(Int)= 0.00108863 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00108863 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04981 0.01112 0.00098 0.01924 0.02022 2.07004 R2 2.80284 0.00311 -0.00171 -0.00407 -0.00578 2.79706 R3 2.63069 0.02637 -0.00262 0.04540 0.04278 2.67347 R4 2.09299 -0.00681 0.00423 -0.00391 0.00033 2.09332 R5 2.03044 0.00724 -0.00093 0.00566 0.00474 2.03518 R6 2.91899 -0.00713 -0.00315 -0.03059 -0.03373 2.88525 R7 2.03044 0.00724 -0.00093 0.00566 0.00474 2.03518 R8 2.09299 -0.00681 0.00423 -0.00391 0.00033 2.09332 R9 2.80284 0.00311 -0.00171 -0.00407 -0.00578 2.79706 R10 2.04981 0.01112 0.00098 0.01924 0.02022 2.07004 R11 2.63069 0.02637 -0.00262 0.04540 0.04278 2.67347 R12 2.06729 0.00860 0.00362 0.00769 0.01131 2.07860 R13 2.06120 0.00541 0.00389 0.00171 0.00560 2.06680 R14 2.06120 0.00541 0.00389 0.00171 0.00560 2.06680 R15 2.06729 0.00860 0.00362 0.00769 0.01131 2.07860 A1 1.93246 0.00543 -0.00983 0.03667 0.02633 1.95878 A2 2.18318 0.00001 0.00592 0.02604 0.03150 2.21468 A3 2.15313 -0.00479 0.00404 -0.05330 -0.04975 2.10338 A4 1.75879 -0.00178 -0.01236 0.01276 0.00032 1.75911 A5 1.87583 0.00331 0.00139 -0.01623 -0.01508 1.86075 A6 2.03475 0.00046 0.00605 -0.00230 0.00358 2.03832 A7 1.82649 0.00131 -0.00653 0.00562 -0.00093 1.82556 A8 1.90840 0.00166 0.00223 0.01464 0.01690 1.92531 A9 2.02929 -0.00449 0.00564 -0.00961 -0.00413 2.02516 A10 2.02929 -0.00449 0.00564 -0.00961 -0.00413 2.02516 A11 1.90840 0.00166 0.00223 0.01464 0.01690 1.92531 A12 2.03475 0.00046 0.00605 -0.00230 0.00358 2.03832 A13 1.82649 0.00131 -0.00653 0.00562 -0.00093 1.82556 A14 1.87583 0.00331 0.00139 -0.01623 -0.01508 1.86075 A15 1.75879 -0.00178 -0.01236 0.01276 0.00032 1.75911 A16 1.93246 0.00543 -0.00983 0.03667 0.02633 1.95878 A17 2.15313 -0.00479 0.00404 -0.05330 -0.04975 2.10338 A18 2.18318 0.00001 0.00592 0.02604 0.03150 2.21468 A19 1.82532 -0.00564 -0.02782 0.01519 -0.01404 1.81128 A20 1.87757 0.01914 -0.01117 -0.03565 -0.04817 1.82940 A21 1.87619 -0.00893 -0.02441 -0.06891 -0.09770 1.77849 A22 1.87757 0.01914 -0.01117 -0.03565 -0.04817 1.82940 A23 1.82532 -0.00564 -0.02782 0.01519 -0.01404 1.81128 A24 1.87619 -0.00893 -0.02441 -0.06891 -0.09770 1.77849 D1 -1.62563 -0.00170 -0.00502 -0.07528 -0.08010 -1.70573 D2 2.75065 -0.00345 0.00677 -0.08147 -0.07456 2.67609 D3 0.43697 -0.00065 -0.00753 -0.05000 -0.05744 0.37954 D4 1.34238 0.00232 -0.00378 -0.01532 -0.01918 1.32319 D5 -0.56453 0.00057 0.00802 -0.02151 -0.01365 -0.57818 D6 -2.87821 0.00337 -0.00628 0.00996 0.00347 -2.87473 D7 -1.04230 -0.00711 0.02456 0.06833 0.09109 -0.95121 D8 0.94909 -0.01167 -0.02537 -0.01789 -0.04104 0.90805 D9 2.29801 -0.01214 0.02475 0.00036 0.02288 2.32089 D10 -1.99378 -0.01670 -0.02519 -0.08586 -0.10925 -2.10303 D11 -0.90017 0.00087 0.01352 -0.03690 -0.02332 -0.92349 D12 1.16240 0.00083 0.01045 -0.02502 -0.01459 1.14781 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.07902 0.00004 0.00307 -0.01188 -0.00873 1.07029 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.16240 -0.00083 -0.01045 0.02502 0.01459 -1.14781 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.07902 -0.00004 -0.00307 0.01188 0.00873 -1.07029 D19 0.90017 -0.00087 -0.01352 0.03690 0.02332 0.92349 D20 -0.43697 0.00065 0.00753 0.05000 0.05744 -0.37954 D21 2.87821 -0.00337 0.00628 -0.00996 -0.00347 2.87473 D22 -2.75065 0.00345 -0.00677 0.08147 0.07456 -2.67609 D23 0.56453 -0.00057 -0.00802 0.02151 0.01365 0.57818 D24 1.62563 0.00170 0.00502 0.07528 0.08010 1.70573 D25 -1.34238 -0.00232 0.00378 0.01532 0.01918 -1.32319 D26 1.99378 0.01670 0.02519 0.08586 0.10925 2.10303 D27 -2.29801 0.01214 -0.02475 -0.00036 -0.02288 -2.32089 D28 -0.94909 0.01167 0.02537 0.01789 0.04104 -0.90805 D29 1.04230 0.00711 -0.02456 -0.06833 -0.09109 0.95121 Item Value Threshold Converged? Maximum Force 0.026366 0.000450 NO RMS Force 0.008175 0.000300 NO Maximum Displacement 0.080273 0.001800 NO RMS Displacement 0.035001 0.001200 NO Predicted change in Energy=-5.376989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058336 -0.116247 -0.246454 2 1 0 -0.056453 -0.115756 0.848960 3 6 0 1.310819 -0.112381 -0.808786 4 1 0 1.443789 0.966192 -1.023452 5 1 0 1.246677 -0.576248 -1.778618 6 6 0 2.429801 -0.613581 0.101064 7 1 0 2.493943 -0.149714 1.070896 8 1 0 2.296831 -1.692154 0.315730 9 6 0 3.798956 -0.609715 -0.461268 10 1 0 3.797073 -0.610206 -1.556682 11 6 0 4.923958 -0.742997 0.386136 12 1 0 5.423717 -1.650772 0.017260 13 1 0 5.613215 0.041661 0.061452 14 6 0 -1.183338 0.017035 -1.093858 15 1 0 -1.872595 -0.767623 -0.769174 16 1 0 -1.683097 0.924810 -0.724982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095416 0.000000 3 C 1.480141 2.148852 0.000000 4 H 2.007929 2.631970 1.107738 0.000000 5 H 2.064506 2.968900 1.076968 1.728656 0.000000 6 C 2.561042 2.643603 1.526810 2.175417 2.221346 7 H 2.872396 2.560259 2.221346 2.595065 3.139639 8 H 2.889004 2.882240 2.175417 3.096433 2.595065 9 C 3.894657 4.101813 2.561042 2.889004 2.872396 10 H 4.101813 4.569601 2.643603 2.882240 2.560259 11 C 5.061248 5.041044 3.857497 4.125511 4.270405 12 H 5.698878 5.751543 4.468213 4.875593 4.671985 13 H 5.682097 5.726262 4.392226 4.406346 4.778527 14 C 1.414739 2.249899 2.513729 2.794218 2.593425 15 H 1.997264 2.518265 3.250390 3.750890 3.284122 16 H 1.988124 2.491193 3.169593 3.141371 3.456428 6 7 8 9 10 6 C 0.000000 7 H 1.076968 0.000000 8 H 1.107738 1.728656 0.000000 9 C 1.480141 2.064506 2.007929 0.000000 10 H 2.148852 2.968900 2.631970 1.095416 0.000000 11 C 2.513729 2.593425 2.794218 1.414739 2.249899 12 H 3.169593 3.456428 3.141371 1.988124 2.491193 13 H 3.250390 3.284122 3.750890 1.997264 2.518265 14 C 3.857497 4.270405 4.125511 5.061248 5.041044 15 H 4.392226 4.778527 4.406346 5.682097 5.726262 16 H 4.468213 4.671985 4.875593 5.698878 5.751543 11 12 13 14 15 11 C 0.000000 12 H 1.099947 0.000000 13 H 1.093701 1.703581 0.000000 14 C 6.329857 6.904298 6.894090 0.000000 15 H 6.894090 7.391522 7.575106 1.093701 0.000000 16 H 6.904298 7.595481 7.391522 1.099947 1.703581 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928646 0.246734 0.107407 2 1 0 -1.926763 0.247225 1.202821 3 6 0 -0.559491 0.250600 -0.454925 4 1 0 -0.426521 1.329173 -0.669591 5 1 0 -0.623633 -0.213267 -1.424757 6 6 0 0.559491 -0.250600 0.454925 7 1 0 0.623633 0.213267 1.424757 8 1 0 0.426521 -1.329173 0.669591 9 6 0 1.928646 -0.246734 -0.107407 10 1 0 1.926763 -0.247225 -1.202821 11 6 0 3.053648 -0.380016 0.739997 12 1 0 3.553407 -1.287791 0.371121 13 1 0 3.742905 0.404642 0.415313 14 6 0 -3.053648 0.380016 -0.739997 15 1 0 -3.742905 -0.404642 -0.415313 16 1 0 -3.553407 1.287791 -0.371121 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6957432 1.2449505 1.2117871 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 209.2100811410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.325595964 A.U. after 18 cycles Convg = 0.3841D-08 -V/T = 2.0002 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010477960 0.008339481 0.005333376 2 1 -0.003384747 -0.006805973 0.001486372 3 6 0.000041935 0.012303624 0.000220841 4 1 0.000370922 -0.005598100 0.000438860 5 1 0.002701886 -0.003868346 -0.002710154 6 6 -0.000041935 -0.012303624 -0.000220841 7 1 -0.002701886 0.003868346 0.002710154 8 1 -0.000370922 0.005598100 -0.000438860 9 6 -0.010477960 -0.008339481 -0.005333376 10 1 0.003384747 0.006805973 -0.001486372 11 6 -0.003897629 0.003016263 0.008570937 12 1 0.005252980 -0.005997641 -0.000394795 13 1 0.009575973 0.004654817 -0.004547164 14 6 0.003897629 -0.003016263 -0.008570937 15 1 -0.009575973 -0.004654817 0.004547164 16 1 -0.005252980 0.005997641 0.000394795 ------------------------------------------------------------------- Cartesian Forces: Max 0.012303624 RMS 0.005686202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010724259 RMS 0.003773243 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Trust test= 1.01D+00 RLast= 3.43D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00092 0.00237 0.00237 0.00237 0.00263 Eigenvalues --- 0.00671 0.01226 0.02940 0.03278 0.04883 Eigenvalues --- 0.04904 0.06764 0.08205 0.10245 0.10591 Eigenvalues --- 0.12272 0.13323 0.14202 0.15904 0.16000 Eigenvalues --- 0.16000 0.17681 0.19364 0.21899 0.22013 Eigenvalues --- 0.22682 0.27537 0.28519 0.28519 0.29983 Eigenvalues --- 0.34521 0.35195 0.37160 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37422 0.38563 Eigenvalues --- 0.44268 0.918091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.94951286D-03. Quartic linear search produced a step of 0.23566. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.05205818 RMS(Int)= 0.00364406 Iteration 2 RMS(Cart)= 0.00422727 RMS(Int)= 0.00134083 Iteration 3 RMS(Cart)= 0.00000975 RMS(Int)= 0.00134081 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07004 0.00148 0.00477 -0.00094 0.00382 2.07386 R2 2.79706 0.00476 -0.00136 0.00464 0.00328 2.80034 R3 2.67347 0.01071 0.01008 0.04846 0.05854 2.73201 R4 2.09332 -0.00549 0.00008 -0.00912 -0.00905 2.08427 R5 2.03518 0.00395 0.00112 0.00605 0.00717 2.04234 R6 2.88525 0.00074 -0.00795 -0.01033 -0.01828 2.86697 R7 2.03518 0.00395 0.00112 0.00605 0.00717 2.04234 R8 2.09332 -0.00549 0.00008 -0.00912 -0.00905 2.08427 R9 2.79706 0.00476 -0.00136 0.00464 0.00328 2.80034 R10 2.07004 0.00148 0.00477 -0.00094 0.00382 2.07386 R11 2.67347 0.01071 0.01008 0.04846 0.05854 2.73201 R12 2.07860 0.00747 0.00266 0.01969 0.02235 2.10095 R13 2.06680 0.01072 0.00132 0.02438 0.02570 2.09250 R14 2.06680 0.01072 0.00132 0.02438 0.02570 2.09250 R15 2.07860 0.00747 0.00266 0.01969 0.02235 2.10095 A1 1.95878 0.00222 0.00620 0.04896 0.05129 2.01007 A2 2.21468 -0.00372 0.00742 -0.00935 -0.00569 2.20900 A3 2.10338 0.00180 -0.01172 -0.02441 -0.03997 2.06342 A4 1.75911 0.00124 0.00008 0.02577 0.02573 1.78484 A5 1.86075 0.00267 -0.00355 -0.00158 -0.00554 1.85521 A6 2.03832 -0.00129 0.00084 -0.00484 -0.00432 2.03400 A7 1.82556 0.00060 -0.00022 0.00588 0.00576 1.83132 A8 1.92531 0.00020 0.00398 0.00681 0.01074 1.93604 A9 2.02516 -0.00270 -0.00097 -0.02406 -0.02522 1.99994 A10 2.02516 -0.00270 -0.00097 -0.02406 -0.02522 1.99994 A11 1.92531 0.00020 0.00398 0.00681 0.01074 1.93604 A12 2.03832 -0.00129 0.00084 -0.00484 -0.00432 2.03400 A13 1.82556 0.00060 -0.00022 0.00588 0.00576 1.83132 A14 1.86075 0.00267 -0.00355 -0.00158 -0.00554 1.85521 A15 1.75911 0.00124 0.00008 0.02577 0.02573 1.78484 A16 1.95878 0.00222 0.00620 0.04896 0.05129 2.01007 A17 2.10338 0.00180 -0.01172 -0.02441 -0.03997 2.06342 A18 2.21468 -0.00372 0.00742 -0.00935 -0.00569 2.20900 A19 1.81128 0.00482 -0.00331 0.01572 0.01203 1.82331 A20 1.82940 0.00269 -0.01135 -0.07386 -0.08571 1.74369 A21 1.77849 -0.00315 -0.02303 -0.06703 -0.09188 1.68660 A22 1.82940 0.00269 -0.01135 -0.07386 -0.08571 1.74369 A23 1.81128 0.00482 -0.00331 0.01572 0.01203 1.82331 A24 1.77849 -0.00315 -0.02303 -0.06703 -0.09188 1.68660 D1 -1.70573 -0.00110 -0.01888 -0.10101 -0.12077 -1.82649 D2 2.67609 -0.00304 -0.01757 -0.11673 -0.13518 2.54091 D3 0.37954 -0.00066 -0.01354 -0.07736 -0.09172 0.28782 D4 1.32319 0.00133 -0.00452 0.03314 0.02946 1.35265 D5 -0.57818 -0.00061 -0.00322 0.01742 0.01505 -0.56313 D6 -2.87473 0.00177 0.00082 0.05679 0.05850 -2.81623 D7 -0.95121 0.00419 0.02147 0.14420 0.16359 -0.78762 D8 0.90805 0.00334 -0.00967 0.05212 0.04210 0.95015 D9 2.32089 0.00088 0.00539 -0.01496 -0.00923 2.31166 D10 -2.10303 0.00003 -0.02575 -0.10704 -0.13072 -2.23375 D11 -0.92349 0.00001 -0.00550 -0.03129 -0.03658 -0.96007 D12 1.14781 -0.00091 -0.00344 -0.03500 -0.03841 1.10940 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.07029 0.00092 -0.00206 0.00371 0.00183 1.07212 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.14781 0.00091 0.00344 0.03500 0.03841 -1.10940 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.07029 -0.00092 0.00206 -0.00371 -0.00183 -1.07212 D19 0.92349 -0.00001 0.00550 0.03129 0.03658 0.96007 D20 -0.37954 0.00066 0.01354 0.07736 0.09172 -0.28782 D21 2.87473 -0.00177 -0.00082 -0.05679 -0.05850 2.81623 D22 -2.67609 0.00304 0.01757 0.11673 0.13518 -2.54091 D23 0.57818 0.00061 0.00322 -0.01742 -0.01505 0.56313 D24 1.70573 0.00110 0.01888 0.10101 0.12077 1.82649 D25 -1.32319 -0.00133 0.00452 -0.03314 -0.02946 -1.35265 D26 2.10303 -0.00003 0.02575 0.10704 0.13072 2.23375 D27 -2.32089 -0.00088 -0.00539 0.01496 0.00923 -2.31166 D28 -0.90805 -0.00334 0.00967 -0.05212 -0.04210 -0.95015 D29 0.95121 -0.00419 -0.02147 -0.14420 -0.16359 0.78762 Item Value Threshold Converged? Maximum Force 0.010724 0.000450 NO RMS Force 0.003773 0.000300 NO Maximum Displacement 0.144295 0.001800 NO RMS Displacement 0.052203 0.001200 NO Predicted change in Energy=-4.383753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045303 -0.063281 -0.225296 2 1 0 -0.094149 -0.164798 0.866345 3 6 0 1.320081 -0.092404 -0.800473 4 1 0 1.495222 0.969411 -1.042080 5 1 0 1.235148 -0.585539 -1.758413 6 6 0 2.420539 -0.633558 0.092751 7 1 0 2.505472 -0.140423 1.050691 8 1 0 2.245398 -1.695373 0.334358 9 6 0 3.785923 -0.662681 -0.482426 10 1 0 3.834769 -0.561164 -1.574067 11 6 0 4.907358 -0.770466 0.423589 12 1 0 5.500074 -1.625431 0.031458 13 1 0 5.556156 0.030884 0.019837 14 6 0 -1.166738 0.044504 -1.131312 15 1 0 -1.815536 -0.756846 -0.727559 16 1 0 -1.759454 0.899469 -0.739180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097438 0.000000 3 C 1.481874 2.187137 0.000000 4 H 2.026526 2.730314 1.102950 0.000000 5 H 2.064644 2.972105 1.080761 1.731659 0.000000 6 C 2.550833 2.672422 1.517138 2.171074 2.198697 7 H 2.853165 2.606263 2.198697 2.575272 3.114951 8 H 2.867795 2.845900 2.171074 3.091670 2.575272 9 C 3.886347 4.137877 2.550833 2.867795 2.853165 10 H 4.137877 4.642102 2.672422 2.845900 2.606263 11 C 5.044801 5.057464 3.850540 4.100979 4.275566 12 H 5.766927 5.841731 4.529307 4.891271 4.740740 13 H 5.607611 5.716713 4.316531 4.301126 4.713095 14 C 1.445717 2.277034 2.512462 2.819477 2.561106 15 H 1.966475 2.419550 3.206071 3.747000 3.224698 16 H 2.032063 2.546295 3.235909 3.269489 3.494528 6 7 8 9 10 6 C 0.000000 7 H 1.080761 0.000000 8 H 1.102950 1.731659 0.000000 9 C 1.481874 2.064644 2.026526 0.000000 10 H 2.187137 2.972105 2.730314 1.097438 0.000000 11 C 2.512462 2.561106 2.819477 1.445717 2.277034 12 H 3.235909 3.494528 3.269489 2.032063 2.546295 13 H 3.206071 3.224698 3.747000 1.966475 2.419550 14 C 3.850540 4.275566 4.100979 5.044801 5.057464 15 H 4.316531 4.713095 4.301126 5.607611 5.716713 16 H 4.529307 4.740740 4.891271 5.766927 5.841731 11 12 13 14 15 11 C 0.000000 12 H 1.111776 0.000000 13 H 1.107302 1.657306 0.000000 14 C 6.322700 6.970445 6.820750 0.000000 15 H 6.820750 7.405991 7.451239 1.107302 0.000000 16 H 6.970445 7.724620 7.405991 1.111776 1.657306 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915613 0.299700 0.128565 2 1 0 -1.964459 0.198183 1.220206 3 6 0 -0.550229 0.270577 -0.446612 4 1 0 -0.375088 1.332392 -0.688219 5 1 0 -0.635162 -0.222558 -1.404552 6 6 0 0.550229 -0.270577 0.446612 7 1 0 0.635162 0.222558 1.404552 8 1 0 0.375088 -1.332392 0.688219 9 6 0 1.915613 -0.299700 -0.128565 10 1 0 1.964459 -0.198183 -1.220206 11 6 0 3.037048 -0.407485 0.777451 12 1 0 3.629764 -1.262450 0.385319 13 1 0 3.685846 0.393865 0.373698 14 6 0 -3.037048 0.407485 -0.777451 15 1 0 -3.685846 -0.393865 -0.373698 16 1 0 -3.629764 1.262450 -0.385319 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9569647 1.2500788 1.2142580 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.5702218017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.328412712 A.U. after 16 cycles Convg = 0.4525D-08 -V/T = 2.0008 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004243001 -0.005542846 -0.011710419 2 1 -0.001404546 -0.011314245 -0.005077406 3 6 -0.000442400 0.019517455 -0.001222340 4 1 0.002340090 -0.003331722 -0.001121976 5 1 0.000902816 -0.001417866 0.000871362 6 6 0.000442400 -0.019517455 0.001222340 7 1 -0.000902816 0.001417866 -0.000871362 8 1 -0.002340090 0.003331722 0.001121976 9 6 0.004243001 0.005542846 0.011710419 10 1 0.001404546 0.011314245 0.005077406 11 6 -0.004395365 0.000964897 -0.018840123 12 1 -0.001660064 -0.008303006 0.014151035 13 1 0.007981216 0.003046687 -0.008982489 14 6 0.004395365 -0.000964897 0.018840123 15 1 -0.007981216 -0.003046687 0.008982489 16 1 0.001660064 0.008303006 -0.014151035 ------------------------------------------------------------------- Cartesian Forces: Max 0.019517455 RMS 0.008027248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017937065 RMS 0.006257039 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 Trust test= 6.43D-01 RLast= 4.92D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00109 0.00237 0.00237 0.00237 0.00240 Eigenvalues --- 0.00822 0.02406 0.03395 0.03574 0.04867 Eigenvalues --- 0.04875 0.07247 0.07973 0.10175 0.10418 Eigenvalues --- 0.11315 0.13247 0.13734 0.15989 0.16000 Eigenvalues --- 0.16000 0.16724 0.20191 0.21911 0.22001 Eigenvalues --- 0.22776 0.23840 0.27573 0.28519 0.28519 Eigenvalues --- 0.31176 0.34970 0.36040 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37403 0.37738 Eigenvalues --- 0.38796 1.169701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.82652611D-03. Quartic linear search produced a step of -0.15449. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.06191919 RMS(Int)= 0.00368073 Iteration 2 RMS(Cart)= 0.00334222 RMS(Int)= 0.00185204 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00185204 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00185204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07386 -0.00394 -0.00059 0.02475 0.02416 2.09802 R2 2.80034 0.00552 -0.00051 0.02872 0.02821 2.82855 R3 2.73201 -0.00675 -0.00904 0.02840 0.01936 2.75137 R4 2.08427 -0.00259 0.00140 -0.02263 -0.02123 2.06304 R5 2.04234 -0.00020 -0.00111 0.01949 0.01838 2.06072 R6 2.86697 0.00695 0.00282 0.00234 0.00517 2.87214 R7 2.04234 -0.00020 -0.00111 0.01949 0.01838 2.06072 R8 2.08427 -0.00259 0.00140 -0.02263 -0.02123 2.06304 R9 2.80034 0.00552 -0.00051 0.02872 0.02821 2.82855 R10 2.07386 -0.00394 -0.00059 0.02475 0.02416 2.09802 R11 2.73201 -0.00675 -0.00904 0.02840 0.01936 2.75137 R12 2.10095 0.00051 -0.00345 0.01590 0.01245 2.11340 R13 2.09250 0.01016 -0.00397 0.04492 0.04095 2.13344 R14 2.09250 0.01016 -0.00397 0.04492 0.04095 2.13344 R15 2.10095 0.00051 -0.00345 0.01590 0.01245 2.11340 A1 2.01007 -0.00477 -0.00792 -0.01099 -0.02013 1.98994 A2 2.20900 -0.00756 0.00088 -0.01850 -0.01886 2.19013 A3 2.06342 0.01240 0.00617 0.02467 0.02962 2.09304 A4 1.78484 0.00346 -0.00398 -0.00585 -0.00982 1.77503 A5 1.85521 0.00099 0.00086 0.02381 0.02481 1.88001 A6 2.03400 -0.00243 0.00067 0.00433 0.00506 2.03907 A7 1.83132 -0.00006 -0.00089 0.00392 0.00303 1.83435 A8 1.93604 -0.00125 -0.00166 0.01044 0.00878 1.94483 A9 1.99994 -0.00011 0.00390 -0.03345 -0.02954 1.97040 A10 1.99994 -0.00011 0.00390 -0.03345 -0.02954 1.97040 A11 1.93604 -0.00125 -0.00166 0.01044 0.00878 1.94483 A12 2.03400 -0.00243 0.00067 0.00433 0.00506 2.03907 A13 1.83132 -0.00006 -0.00089 0.00392 0.00303 1.83435 A14 1.85521 0.00099 0.00086 0.02381 0.02481 1.88001 A15 1.78484 0.00346 -0.00398 -0.00585 -0.00982 1.77503 A16 2.01007 -0.00477 -0.00792 -0.01099 -0.02013 1.98994 A17 2.06342 0.01240 0.00617 0.02467 0.02962 2.09304 A18 2.20900 -0.00756 0.00088 -0.01850 -0.01886 2.19013 A19 1.82331 0.01794 -0.00186 0.13605 0.13184 1.95515 A20 1.74369 -0.00244 0.01324 0.05660 0.06670 1.81039 A21 1.68660 0.00202 0.01420 0.02365 0.03047 1.71707 A22 1.74369 -0.00244 0.01324 0.05660 0.06670 1.81039 A23 1.82331 0.01794 -0.00186 0.13605 0.13184 1.95515 A24 1.68660 0.00202 0.01420 0.02365 0.03047 1.71707 D1 -1.82649 0.00071 0.01866 -0.09675 -0.07800 -1.90449 D2 2.54091 -0.00091 0.02088 -0.10676 -0.08574 2.45517 D3 0.28782 0.00027 0.01417 -0.08549 -0.07127 0.21655 D4 1.35265 -0.00107 -0.00455 0.03289 0.02824 1.38089 D5 -0.56313 -0.00269 -0.00232 0.02287 0.02050 -0.54263 D6 -2.81623 -0.00151 -0.00904 0.04415 0.03498 -2.78125 D7 -0.78762 0.00706 -0.02527 0.05482 0.02635 -0.76127 D8 0.95015 0.01244 -0.00650 0.12629 0.12307 1.07323 D9 2.31166 0.00920 0.00143 -0.09092 -0.09279 2.21888 D10 -2.23375 0.01458 0.02020 -0.01946 0.00394 -2.22981 D11 -0.96007 -0.00088 0.00565 0.00712 0.01267 -0.94740 D12 1.10940 -0.00194 0.00593 -0.00309 0.00280 1.11220 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.07212 0.00106 -0.00028 0.01021 0.00987 1.08199 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10940 0.00194 -0.00593 0.00309 -0.00280 -1.11220 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.07212 -0.00106 0.00028 -0.01021 -0.00987 -1.08199 D19 0.96007 0.00088 -0.00565 -0.00712 -0.01267 0.94740 D20 -0.28782 -0.00027 -0.01417 0.08549 0.07127 -0.21655 D21 2.81623 0.00151 0.00904 -0.04415 -0.03498 2.78125 D22 -2.54091 0.00091 -0.02088 0.10676 0.08574 -2.45517 D23 0.56313 0.00269 0.00232 -0.02287 -0.02050 0.54263 D24 1.82649 -0.00071 -0.01866 0.09675 0.07800 1.90449 D25 -1.35265 0.00107 0.00455 -0.03289 -0.02824 -1.38089 D26 2.23375 -0.01458 -0.02020 0.01946 -0.00394 2.22981 D27 -2.31166 -0.00920 -0.00143 0.09092 0.09279 -2.21888 D28 -0.95015 -0.01244 0.00650 -0.12629 -0.12307 -1.07323 D29 0.78762 -0.00706 0.02527 -0.05482 -0.02635 0.76127 Item Value Threshold Converged? Maximum Force 0.017937 0.000450 NO RMS Force 0.006257 0.000300 NO Maximum Displacement 0.234943 0.001800 NO RMS Displacement 0.059915 0.001200 NO Predicted change in Energy=-4.979568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054442 -0.017702 -0.209593 2 1 0 -0.086328 -0.191083 0.886547 3 6 0 1.321095 -0.080184 -0.796458 4 1 0 1.505492 0.967796 -1.040546 5 1 0 1.248490 -0.587544 -1.758996 6 6 0 2.419525 -0.645778 0.088736 7 1 0 2.492130 -0.138418 1.051274 8 1 0 2.235128 -1.693758 0.332824 9 6 0 3.795062 -0.708260 -0.498129 10 1 0 3.826948 -0.534879 -1.594269 11 6 0 4.954855 -0.797937 0.377461 12 1 0 5.624401 -1.649879 0.100626 13 1 0 5.616411 0.049766 0.033495 14 6 0 -1.214235 0.071975 -1.085184 15 1 0 -1.875791 -0.775728 -0.741217 16 1 0 -1.883780 0.923917 -0.808348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110225 0.000000 3 C 1.496802 2.196735 0.000000 4 H 2.023631 2.755100 1.091716 0.000000 5 H 2.103093 2.989618 1.090488 1.732426 0.000000 6 C 2.569823 2.668810 1.519873 2.171257 2.188339 7 H 2.844185 2.584251 2.188339 2.563762 3.105797 8 H 2.888859 2.820248 2.171257 3.082594 2.563762 9 C 3.921581 4.153310 2.569823 2.888859 2.844185 10 H 4.153310 4.646113 2.668810 2.820248 2.584251 11 C 5.103572 5.103034 3.885546 4.126337 4.283206 12 H 5.916881 5.946274 4.667670 5.011976 4.871894 13 H 5.676461 5.771216 4.376694 4.346953 4.764234 14 C 1.455960 2.286721 2.556249 2.863809 2.637043 15 H 2.043170 2.488696 3.272142 3.816091 3.291264 16 H 2.142810 2.710485 3.358510 3.397500 3.605463 6 7 8 9 10 6 C 0.000000 7 H 1.090488 0.000000 8 H 1.091716 1.732426 0.000000 9 C 1.496802 2.103093 2.023631 0.000000 10 H 2.196735 2.989618 2.755100 1.110225 0.000000 11 C 2.556249 2.637043 2.863809 1.455960 2.286721 12 H 3.358510 3.605463 3.397500 2.142810 2.710485 13 H 3.272142 3.291264 3.816091 2.043170 2.488696 14 C 3.885546 4.283206 4.126337 5.103572 5.103034 15 H 4.376694 4.764234 4.346953 5.676461 5.771216 16 H 4.667670 4.871894 5.011976 5.916881 5.946274 11 12 13 14 15 11 C 0.000000 12 H 1.118363 0.000000 13 H 1.128969 1.700989 0.000000 14 C 6.399511 7.151074 6.921680 0.000000 15 H 6.921680 7.597744 7.577250 1.128969 0.000000 16 H 7.151074 7.988957 7.597744 1.118363 1.700989 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924752 0.345279 0.144268 2 1 0 -1.956638 0.171898 1.240408 3 6 0 -0.549215 0.282797 -0.442597 4 1 0 -0.364818 1.330777 -0.686685 5 1 0 -0.621820 -0.224563 -1.405135 6 6 0 0.549215 -0.282797 0.442597 7 1 0 0.621820 0.224563 1.405135 8 1 0 0.364818 -1.330777 0.686685 9 6 0 1.924752 -0.345279 -0.144268 10 1 0 1.956638 -0.171898 -1.240408 11 6 0 3.084545 -0.434956 0.731323 12 1 0 3.754091 -1.286898 0.454487 13 1 0 3.746101 0.412747 0.387356 14 6 0 -3.084545 0.434956 -0.731323 15 1 0 -3.746101 -0.412747 -0.387356 16 1 0 -3.754091 1.286898 -0.454487 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9693535 1.2173984 1.1849092 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 206.4259301262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.333767770 A.U. after 16 cycles Convg = 0.1849D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014532795 -0.020653920 -0.009938950 2 1 -0.003267838 -0.019995368 -0.015331250 3 6 -0.002646823 0.025387098 -0.010120018 4 1 0.009719683 0.003346147 -0.004701003 5 1 -0.002008852 0.001966453 0.008438855 6 6 0.002646823 -0.025387098 0.010120018 7 1 0.002008852 -0.001966453 -0.008438855 8 1 -0.009719683 -0.003346147 0.004701003 9 6 0.014532795 0.020653920 0.009938950 10 1 0.003267838 0.019995368 0.015331250 11 6 0.005880222 0.007680023 -0.037112842 12 1 -0.016100427 -0.003398960 0.029241240 13 1 -0.004541083 -0.013367194 -0.016032065 14 6 -0.005880222 -0.007680023 0.037112842 15 1 0.004541083 0.013367194 0.016032065 16 1 0.016100427 0.003398960 -0.029241240 ------------------------------------------------------------------- Cartesian Forces: Max 0.037112842 RMS 0.014994444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027957309 RMS 0.012075272 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 Trust test= 1.08D+00 RLast= 3.90D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00091 0.00237 0.00237 0.00237 0.00279 Eigenvalues --- 0.00740 0.02985 0.03226 0.03385 0.04915 Eigenvalues --- 0.04920 0.05402 0.06160 0.09110 0.10168 Eigenvalues --- 0.11708 0.13274 0.14127 0.14961 0.15849 Eigenvalues --- 0.16000 0.16000 0.19292 0.21927 0.22022 Eigenvalues --- 0.22747 0.24334 0.28020 0.28519 0.28519 Eigenvalues --- 0.33937 0.35762 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37343 0.37700 0.38491 Eigenvalues --- 0.42060 1.719041000.000001000.000001000.00000 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=-3.57972161D-02. Quartic linear search produced a step of 1.28751. Iteration 1 RMS(Cart)= 0.11584936 RMS(Int)= 0.03899218 Iteration 2 RMS(Cart)= 0.05282163 RMS(Int)= 0.01593991 Iteration 3 RMS(Cart)= 0.00535521 RMS(Int)= 0.01510002 Iteration 4 RMS(Cart)= 0.00014214 RMS(Int)= 0.01509962 Iteration 5 RMS(Cart)= 0.00000755 RMS(Int)= 0.01509962 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.01509962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09802 -0.01192 0.03111 0.00140 0.03251 2.13053 R2 2.82855 0.00094 0.03632 0.03545 0.07177 2.90032 R3 2.75137 -0.02557 0.02492 0.03499 0.05992 2.81128 R4 2.06304 0.00590 -0.02733 -0.03581 -0.06314 1.99990 R5 2.06072 -0.00823 0.02367 0.01595 0.03962 2.10034 R6 2.87214 0.00273 0.00665 0.01923 0.02588 2.89803 R7 2.06072 -0.00823 0.02367 0.01595 0.03962 2.10034 R8 2.06304 0.00590 -0.02733 -0.03581 -0.06314 1.99990 R9 2.82855 0.00094 0.03632 0.03545 0.07177 2.90032 R10 2.09802 -0.01192 0.03111 0.00140 0.03251 2.13053 R11 2.75137 -0.02557 0.02492 0.03499 0.05992 2.81128 R12 2.11340 -0.01429 0.01603 -0.01323 0.00280 2.11620 R13 2.13344 -0.00781 0.05272 0.02847 0.08119 2.21463 R14 2.13344 -0.00781 0.05272 0.02847 0.08119 2.21463 R15 2.11340 -0.01429 0.01603 -0.01323 0.00280 2.11620 A1 1.98994 -0.00045 -0.02592 0.04521 0.00852 1.99846 A2 2.19013 -0.01026 -0.02429 -0.11447 -0.14517 2.04496 A3 2.09304 0.01140 0.03814 0.05879 0.08858 2.18162 A4 1.77503 0.01161 -0.01264 0.08196 0.06853 1.84355 A5 1.88001 -0.00017 0.03194 0.02562 0.05351 1.93352 A6 2.03907 -0.00988 0.00652 -0.04601 -0.03984 1.99923 A7 1.83435 -0.00107 0.00391 0.03009 0.03071 1.86506 A8 1.94483 -0.00417 0.01131 -0.01544 -0.00324 1.94159 A9 1.97040 0.00495 -0.03803 -0.05519 -0.09334 1.87706 A10 1.97040 0.00495 -0.03803 -0.05519 -0.09334 1.87706 A11 1.94483 -0.00417 0.01131 -0.01544 -0.00324 1.94159 A12 2.03907 -0.00988 0.00652 -0.04601 -0.03984 1.99923 A13 1.83435 -0.00107 0.00391 0.03009 0.03071 1.86506 A14 1.88001 -0.00017 0.03194 0.02562 0.05351 1.93352 A15 1.77503 0.01161 -0.01264 0.08196 0.06853 1.84355 A16 1.98994 -0.00045 -0.02592 0.04521 0.00852 1.99846 A17 2.09304 0.01140 0.03814 0.05879 0.08858 2.18162 A18 2.19013 -0.01026 -0.02429 -0.11447 -0.14517 2.04496 A19 1.95515 0.02533 0.16974 0.21661 0.35419 2.30934 A20 1.81039 -0.02084 0.08588 0.04428 0.08691 1.89731 A21 1.71707 0.00563 0.03923 0.01551 -0.00159 1.71548 A22 1.81039 -0.02084 0.08588 0.04428 0.08691 1.89731 A23 1.95515 0.02533 0.16974 0.21661 0.35419 2.30934 A24 1.71707 0.00563 0.03923 0.01551 -0.00159 1.71548 D1 -1.90449 0.00268 -0.10043 -0.06408 -0.16623 -2.07072 D2 2.45517 -0.00092 -0.11040 -0.14008 -0.25610 2.19907 D3 0.21655 0.00036 -0.09176 -0.04979 -0.14436 0.07219 D4 1.38089 -0.00121 0.03636 0.02037 0.06178 1.44267 D5 -0.54263 -0.00480 0.02639 -0.05564 -0.02810 -0.57073 D6 -2.78125 -0.00353 0.04503 0.03466 0.08365 -2.69761 D7 -0.76127 0.01694 0.03392 0.03507 0.04561 -0.71566 D8 1.07323 0.02242 0.15846 0.15266 0.32193 1.39516 D9 2.21888 0.02248 -0.11946 -0.04335 -0.17363 2.04525 D10 -2.22981 0.02796 0.00507 0.07424 0.10269 -2.12713 D11 -0.94740 -0.00438 0.01632 -0.05525 -0.03679 -0.98419 D12 1.11220 -0.00530 0.00361 -0.06442 -0.05960 1.05260 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.08199 0.00092 0.01271 0.00917 0.02282 1.10481 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11220 0.00530 -0.00361 0.06442 0.05960 -1.05260 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.08199 -0.00092 -0.01271 -0.00917 -0.02282 -1.10481 D19 0.94740 0.00438 -0.01632 0.05525 0.03679 0.98419 D20 -0.21655 -0.00036 0.09176 0.04979 0.14436 -0.07219 D21 2.78125 0.00353 -0.04503 -0.03466 -0.08365 2.69761 D22 -2.45517 0.00092 0.11040 0.14008 0.25610 -2.19907 D23 0.54263 0.00480 -0.02639 0.05564 0.02810 0.57073 D24 1.90449 -0.00268 0.10043 0.06408 0.16623 2.07072 D25 -1.38089 0.00121 -0.03636 -0.02037 -0.06178 -1.44267 D26 2.22981 -0.02796 -0.00507 -0.07424 -0.10269 2.12713 D27 -2.21888 -0.02248 0.11946 0.04335 0.17363 -2.04525 D28 -1.07323 -0.02242 -0.15846 -0.15266 -0.32193 -1.39516 D29 0.76127 -0.01694 -0.03392 -0.03507 -0.04561 0.71566 Item Value Threshold Converged? Maximum Force 0.027957 0.000450 NO RMS Force 0.012075 0.000300 NO Maximum Displacement 0.493212 0.001800 NO RMS Displacement 0.139235 0.001200 NO Predicted change in Energy=-1.947900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053623 0.073000 -0.181373 2 1 0 -0.119527 -0.288673 0.884435 3 6 0 1.345995 -0.029091 -0.802827 4 1 0 1.623790 0.963147 -1.044276 5 1 0 1.312896 -0.596123 -1.758184 6 6 0 2.394625 -0.696871 0.095105 7 1 0 2.427724 -0.129839 1.050462 8 1 0 2.116830 -1.689109 0.336554 9 6 0 3.794244 -0.798962 -0.526349 10 1 0 3.860147 -0.437289 -1.592157 11 6 0 5.065136 -0.882490 0.242422 12 1 0 5.885397 -1.644606 0.262474 13 1 0 5.716302 0.060144 -0.004249 14 6 0 -1.324516 0.156529 -0.950144 15 1 0 -1.975682 -0.786106 -0.703473 16 1 0 -2.144777 0.918644 -0.970196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127430 0.000000 3 C 1.534783 2.249887 0.000000 4 H 2.085828 2.885504 1.058303 0.000000 5 H 2.191218 3.021556 1.111453 1.742884 0.000000 6 C 2.581291 2.666576 1.533570 2.155931 2.148248 7 H 2.777706 2.557593 2.148248 2.495768 3.057574 8 H 2.843264 2.694938 2.155931 3.030552 2.495768 9 C 3.960481 4.191456 2.581291 2.843264 2.777706 10 H 4.191456 4.689713 2.666576 2.694938 2.557593 11 C 5.224391 5.257901 3.956368 4.111549 4.261893 12 H 6.198317 6.187447 4.934666 5.164230 5.107851 13 H 5.772658 5.913403 4.443566 4.318070 4.785077 14 C 1.487667 2.239617 2.681004 3.058104 2.859258 15 H 2.169092 2.492831 3.408295 4.016494 3.458794 16 H 2.389619 2.999819 3.621009 3.769557 3.856287 6 7 8 9 10 6 C 0.000000 7 H 1.111453 0.000000 8 H 1.058303 1.742884 0.000000 9 C 1.534783 2.191218 2.085828 0.000000 10 H 2.249887 3.021556 2.885504 1.127430 0.000000 11 C 2.681004 2.859258 3.058104 1.487667 2.239617 12 H 3.621009 3.856287 3.769557 2.389619 2.999819 13 H 3.408295 3.458794 4.016494 2.169092 2.492831 14 C 3.956368 4.261893 4.111549 5.224391 5.257901 15 H 4.443566 4.785077 4.318070 5.772658 5.913403 16 H 4.934666 5.107851 5.164230 6.198317 6.187447 11 12 13 14 15 11 C 0.000000 12 H 1.119844 0.000000 13 H 1.171931 1.733755 0.000000 14 C 6.582508 7.529766 7.104725 0.000000 15 H 7.104725 7.966595 7.769921 1.171931 0.000000 16 H 7.529766 8.519004 7.966595 1.119844 1.733755 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923934 0.435981 0.172488 2 1 0 -1.989837 0.074308 1.238296 3 6 0 -0.524315 0.333890 -0.448966 4 1 0 -0.246520 1.326128 -0.690415 5 1 0 -0.557414 -0.233142 -1.404323 6 6 0 0.524315 -0.333890 0.448966 7 1 0 0.557414 0.233142 1.404323 8 1 0 0.246520 -1.326128 0.690415 9 6 0 1.923934 -0.435981 -0.172488 10 1 0 1.989837 -0.074308 -1.238296 11 6 0 3.194826 -0.519509 0.596283 12 1 0 4.015087 -1.281625 0.616335 13 1 0 3.845992 0.423125 0.349612 14 6 0 -3.194826 0.519509 -0.596283 15 1 0 -3.845992 -0.423125 -0.349612 16 1 0 -4.015087 1.281625 -0.616335 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9301502 1.1548314 1.1274493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 202.1480760325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.357704042 A.U. after 15 cycles Convg = 0.5133D-08 -V/T = 2.0053 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055040619 -0.024799625 -0.024902122 2 1 0.000539509 -0.022827182 -0.035269358 3 6 -0.006471479 0.007836197 -0.014262889 4 1 0.018217150 0.019418777 -0.009636504 5 1 -0.010322374 0.011225762 0.016962669 6 6 0.006471479 -0.007836197 0.014262889 7 1 0.010322374 -0.011225762 -0.016962669 8 1 -0.018217150 -0.019418777 0.009636504 9 6 0.055040619 0.024799625 0.024902122 10 1 -0.000539509 0.022827182 0.035269358 11 6 0.002423448 0.037531422 -0.070049464 12 1 -0.042957482 -0.003509772 0.038647796 13 1 -0.020069303 -0.035893017 -0.022339288 14 6 -0.002423448 -0.037531422 0.070049464 15 1 0.020069303 0.035893017 0.022339288 16 1 0.042957482 0.003509772 -0.038647796 ------------------------------------------------------------------- Cartesian Forces: Max 0.070049464 RMS 0.028520163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079438803 RMS 0.022309928 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 Trust test= 1.23D+00 RLast= 9.80D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00109 0.00237 0.00237 0.00237 0.00469 Eigenvalues --- 0.00642 0.02509 0.02780 0.03716 0.03730 Eigenvalues --- 0.04531 0.05146 0.05208 0.09555 0.09771 Eigenvalues --- 0.12763 0.12973 0.13647 0.15333 0.15967 Eigenvalues --- 0.16000 0.16000 0.19365 0.21970 0.22181 Eigenvalues --- 0.22860 0.27977 0.28466 0.28519 0.28519 Eigenvalues --- 0.34250 0.35770 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37304 0.37747 0.40600 Eigenvalues --- 0.43033 1.613001000.000001000.000001000.00000 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=-3.52477048D-02. Quartic linear search produced a step of 0.10289. Iteration 1 RMS(Cart)= 0.08867277 RMS(Int)= 0.00780393 Iteration 2 RMS(Cart)= 0.01026931 RMS(Int)= 0.00408600 Iteration 3 RMS(Cart)= 0.00008749 RMS(Int)= 0.00408555 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00408555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13053 -0.02605 0.00335 -0.04091 -0.03756 2.09297 R2 2.90032 -0.01121 0.00738 0.03023 0.03761 2.93793 R3 2.81128 -0.07944 0.00616 -0.06889 -0.06273 2.74855 R4 1.99990 0.02519 -0.00650 -0.01025 -0.01675 1.98315 R5 2.10034 -0.02000 0.00408 0.00223 0.00630 2.10665 R6 2.89803 -0.00049 0.00266 0.04920 0.05187 2.94990 R7 2.10034 -0.02000 0.00408 0.00223 0.00630 2.10665 R8 1.99990 0.02519 -0.00650 -0.01025 -0.01675 1.98315 R9 2.90032 -0.01121 0.00738 0.03023 0.03761 2.93793 R10 2.13053 -0.02605 0.00335 -0.04091 -0.03756 2.09297 R11 2.81128 -0.07944 0.00616 -0.06889 -0.06273 2.74855 R12 2.11620 -0.02838 0.00029 -0.00839 -0.00810 2.10810 R13 2.21463 -0.03532 0.00835 0.01568 0.02403 2.23866 R14 2.21463 -0.03532 0.00835 0.01568 0.02403 2.23866 R15 2.11620 -0.02838 0.00029 -0.00839 -0.00810 2.10810 A1 1.99846 0.00044 0.00088 0.00145 0.00234 2.00081 A2 2.04496 -0.01069 -0.01494 -0.13486 -0.15023 1.89473 A3 2.18162 0.01180 0.00911 0.14108 0.14996 2.33157 A4 1.84355 0.01641 0.00705 0.05478 0.06051 1.90407 A5 1.93352 -0.00699 0.00551 0.02823 0.03208 1.96561 A6 1.99923 -0.01443 -0.00410 -0.04453 -0.04842 1.95081 A7 1.86506 -0.00291 0.00316 0.00549 0.00645 1.87151 A8 1.94159 -0.00587 -0.00033 -0.03478 -0.03426 1.90733 A9 1.87706 0.01388 -0.00960 -0.00571 -0.01498 1.86208 A10 1.87706 0.01388 -0.00960 -0.00571 -0.01498 1.86208 A11 1.94159 -0.00587 -0.00033 -0.03478 -0.03426 1.90733 A12 1.99923 -0.01443 -0.00410 -0.04453 -0.04842 1.95081 A13 1.86506 -0.00291 0.00316 0.00549 0.00645 1.87151 A14 1.93352 -0.00699 0.00551 0.02823 0.03208 1.96561 A15 1.84355 0.01641 0.00705 0.05478 0.06051 1.90407 A16 1.99846 0.00044 0.00088 0.00145 0.00234 2.00081 A17 2.18162 0.01180 0.00911 0.14108 0.14996 2.33157 A18 2.04496 -0.01069 -0.01494 -0.13486 -0.15023 1.89473 A19 2.30934 0.01504 0.03644 0.08275 0.10854 2.41788 A20 1.89731 -0.02559 0.00894 0.07791 0.07399 1.97130 A21 1.71548 0.01341 -0.00016 -0.02049 -0.03552 1.67996 A22 1.89731 -0.02559 0.00894 0.07791 0.07399 1.97130 A23 2.30934 0.01504 0.03644 0.08275 0.10854 2.41788 A24 1.71548 0.01341 -0.00016 -0.02049 -0.03552 1.67996 D1 -2.07072 0.00238 -0.01710 0.04062 0.02537 -2.04535 D2 2.19907 0.00016 -0.02635 -0.00992 -0.03704 2.16202 D3 0.07219 -0.00222 -0.01485 0.00832 -0.00624 0.06595 D4 1.44267 0.00013 0.00636 0.04886 0.05616 1.49883 D5 -0.57073 -0.00210 -0.00289 -0.00168 -0.00626 -0.57699 D6 -2.69761 -0.00448 0.00861 0.01656 0.02454 -2.67306 D7 -0.71566 0.02913 0.00469 -0.02000 -0.01806 -0.73371 D8 1.39516 0.03301 0.03312 0.12258 0.15982 1.55498 D9 2.04525 0.03372 -0.01786 -0.00050 -0.02248 2.02277 D10 -2.12713 0.03761 0.01057 0.14208 0.15540 -1.97173 D11 -0.98419 -0.00837 -0.00379 0.00178 -0.00167 -0.98586 D12 1.05260 -0.00686 -0.00613 -0.01411 -0.02041 1.03219 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10481 -0.00152 0.00235 0.01588 0.01873 1.12354 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.05260 0.00686 0.00613 0.01411 0.02041 -1.03219 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10481 0.00152 -0.00235 -0.01588 -0.01873 -1.12354 D19 0.98419 0.00837 0.00379 -0.00178 0.00167 0.98586 D20 -0.07219 0.00222 0.01485 -0.00832 0.00624 -0.06595 D21 2.69761 0.00448 -0.00861 -0.01656 -0.02454 2.67306 D22 -2.19907 -0.00016 0.02635 0.00992 0.03704 -2.16202 D23 0.57073 0.00210 0.00289 0.00168 0.00626 0.57699 D24 2.07072 -0.00238 0.01710 -0.04062 -0.02537 2.04535 D25 -1.44267 -0.00013 -0.00636 -0.04886 -0.05616 -1.49883 D26 2.12713 -0.03761 -0.01057 -0.14208 -0.15540 1.97173 D27 -2.04525 -0.03372 0.01786 0.00050 0.02248 -2.02277 D28 -1.39516 -0.03301 -0.03312 -0.12258 -0.15982 -1.55498 D29 0.71566 -0.02913 -0.00469 0.02000 0.01806 0.73371 Item Value Threshold Converged? Maximum Force 0.079439 0.000450 NO RMS Force 0.022310 0.000300 NO Maximum Displacement 0.220398 0.001800 NO RMS Displacement 0.092801 0.001200 NO Predicted change in Energy=-2.361380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058199 0.083850 -0.266375 2 1 0 -0.163792 -0.298242 0.767806 3 6 0 1.380840 -0.008165 -0.847540 4 1 0 1.732558 0.959980 -1.048320 5 1 0 1.421243 -0.579159 -1.804142 6 6 0 2.359780 -0.717797 0.139818 7 1 0 2.319377 -0.146803 1.096420 8 1 0 2.008062 -1.685942 0.340598 9 6 0 3.798819 -0.809812 -0.441347 10 1 0 3.904412 -0.427720 -1.475528 11 6 0 5.120512 -0.887065 0.160854 12 1 0 5.957530 -1.619265 0.248886 13 1 0 5.797051 0.053061 -0.087847 14 6 0 -1.379892 0.161103 -0.868576 15 1 0 -2.056431 -0.779023 -0.619875 16 1 0 -2.216910 0.893303 -0.956608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107553 0.000000 3 C 1.554688 2.253747 0.000000 4 H 2.141460 2.911628 1.049439 0.000000 5 H 2.234515 3.034166 1.114789 1.742737 0.000000 6 C 2.579583 2.634162 1.561017 2.149422 2.163112 7 H 2.750142 2.509393 2.163112 2.483795 3.067057 8 H 2.787474 2.612502 2.149422 3.000983 2.483795 9 C 3.963058 4.174451 2.579583 2.787474 2.750142 10 H 4.174451 4.647536 2.634162 2.612502 2.509393 11 C 5.286232 5.351539 3.971708 4.043749 4.200072 12 H 6.273363 6.283706 4.974322 5.117191 5.086713 13 H 5.858052 6.032181 4.481495 4.273771 4.742686 14 C 1.454471 2.089890 2.765997 3.218362 3.044607 15 H 2.205095 2.395598 3.529999 4.190958 3.679219 16 H 2.406589 2.934054 3.710573 3.951095 4.015298 6 7 8 9 10 6 C 0.000000 7 H 1.114789 0.000000 8 H 1.049439 1.742737 0.000000 9 C 1.554688 2.234515 2.141460 0.000000 10 H 2.253747 3.034166 2.911628 1.107553 0.000000 11 C 2.765997 3.044607 3.218362 1.454471 2.089890 12 H 3.710573 4.015298 3.951095 2.406589 2.934054 13 H 3.529999 3.679219 4.190958 2.205095 2.395598 14 C 3.971708 4.200072 4.043749 5.286232 5.351539 15 H 4.481495 4.742686 4.273771 5.858052 6.032181 16 H 4.974322 5.086713 5.117191 6.273363 6.283706 11 12 13 14 15 11 C 0.000000 12 H 1.115556 0.000000 13 H 1.184649 1.713423 0.000000 14 C 6.664355 7.632575 7.220092 0.000000 15 H 7.220092 8.104587 7.915340 1.184649 0.000000 16 H 7.632575 8.636416 8.104587 1.115556 1.713423 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928509 0.446831 0.087486 2 1 0 -2.034102 0.064739 1.121667 3 6 0 -0.489470 0.354816 -0.493679 4 1 0 -0.137752 1.322961 -0.694459 5 1 0 -0.449067 -0.216178 -1.450281 6 6 0 0.489470 -0.354816 0.493679 7 1 0 0.449067 0.216178 1.450281 8 1 0 0.137752 -1.322961 0.694459 9 6 0 1.928509 -0.446831 -0.087486 10 1 0 2.034102 -0.064739 -1.121667 11 6 0 3.250202 -0.524084 0.514715 12 1 0 4.087220 -1.256284 0.602747 13 1 0 3.926741 0.416042 0.266014 14 6 0 -3.250202 0.524084 -0.514715 15 1 0 -3.926741 -0.416042 -0.266014 16 1 0 -4.087220 1.256284 -0.602747 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8152059 1.1299828 1.1039530 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 201.3959708288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.385214020 A.U. after 13 cycles Convg = 0.9105D-08 -V/T = 2.0056 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061821376 -0.023843432 -0.018615695 2 1 0.010800219 -0.029305342 -0.025672289 3 6 -0.006486573 0.000177397 -0.004036424 4 1 0.016591063 0.024533094 -0.008640184 5 1 -0.014467399 0.011742976 0.017309788 6 6 0.006486573 -0.000177397 0.004036424 7 1 0.014467399 -0.011742976 -0.017309788 8 1 -0.016591063 -0.024533094 0.008640184 9 6 0.061821376 0.023843432 0.018615695 10 1 -0.010800219 0.029305342 0.025672289 11 6 0.006166272 0.036137678 -0.054851814 12 1 -0.045030941 -0.007187828 0.044843137 13 1 -0.030594389 -0.037809174 -0.025786386 14 6 -0.006166272 -0.036137678 0.054851814 15 1 0.030594389 0.037809174 0.025786386 16 1 0.045030941 0.007187828 -0.044843137 ------------------------------------------------------------------- Cartesian Forces: Max 0.061821376 RMS 0.028505842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077467992 RMS 0.022797055 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 Trust test= 1.16D+00 RLast= 5.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00113 0.00237 0.00237 0.00237 0.00431 Eigenvalues --- 0.00802 0.01596 0.02516 0.03876 0.04036 Eigenvalues --- 0.05279 0.05387 0.08438 0.08976 0.09725 Eigenvalues --- 0.11928 0.12661 0.13131 0.15505 0.15543 Eigenvalues --- 0.16000 0.16000 0.20640 0.21937 0.22223 Eigenvalues --- 0.23002 0.27558 0.28519 0.28519 0.28719 Eigenvalues --- 0.33656 0.35401 0.37107 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37591 0.40578 Eigenvalues --- 0.42365 0.516051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.90385620D-02. Quartic linear search produced a step of 0.61337. Iteration 1 RMS(Cart)= 0.10267865 RMS(Int)= 0.00808502 Iteration 2 RMS(Cart)= 0.01520972 RMS(Int)= 0.00247343 Iteration 3 RMS(Cart)= 0.00003758 RMS(Int)= 0.00247305 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00247305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09297 -0.01489 -0.02304 -0.05493 -0.07797 2.01500 R2 2.93793 -0.02286 0.02307 -0.06196 -0.03889 2.89905 R3 2.74855 -0.07747 -0.03848 -0.18311 -0.22159 2.52696 R4 1.98315 0.02985 -0.01027 0.05159 0.04132 2.02447 R5 2.10665 -0.02139 0.00387 -0.03821 -0.03435 2.07230 R6 2.94990 -0.00995 0.03181 -0.02321 0.00861 2.95850 R7 2.10665 -0.02139 0.00387 -0.03821 -0.03435 2.07230 R8 1.98315 0.02985 -0.01027 0.05159 0.04132 2.02447 R9 2.93793 -0.02286 0.02307 -0.06196 -0.03889 2.89905 R10 2.09297 -0.01489 -0.02304 -0.05493 -0.07797 2.01500 R11 2.74855 -0.07747 -0.03848 -0.18311 -0.22159 2.52696 R12 2.10810 -0.02553 -0.00497 -0.04723 -0.05220 2.05589 R13 2.23866 -0.04206 0.01474 -0.09975 -0.08501 2.15365 R14 2.23866 -0.04206 0.01474 -0.09975 -0.08501 2.15365 R15 2.10810 -0.02553 -0.00497 -0.04723 -0.05220 2.05589 A1 2.00081 -0.00253 0.00144 -0.01049 -0.00833 1.99248 A2 1.89473 0.01008 -0.09215 0.00910 -0.08297 1.81175 A3 2.33157 -0.00833 0.09198 0.00223 0.09449 2.42607 A4 1.90407 0.01104 0.03712 0.04170 0.07798 1.98205 A5 1.96561 -0.01018 0.01968 -0.05955 -0.04033 1.92527 A6 1.95081 -0.00939 -0.02970 -0.02843 -0.05805 1.89276 A7 1.87151 -0.00167 0.00396 -0.00023 0.00309 1.87460 A8 1.90733 -0.00253 -0.02101 -0.00455 -0.02402 1.88331 A9 1.86208 0.01294 -0.00919 0.05248 0.04226 1.90434 A10 1.86208 0.01294 -0.00919 0.05248 0.04226 1.90434 A11 1.90733 -0.00253 -0.02101 -0.00455 -0.02402 1.88331 A12 1.95081 -0.00939 -0.02970 -0.02843 -0.05805 1.89276 A13 1.87151 -0.00167 0.00396 -0.00023 0.00309 1.87460 A14 1.96561 -0.01018 0.01968 -0.05955 -0.04033 1.92527 A15 1.90407 0.01104 0.03712 0.04170 0.07798 1.98205 A16 2.00081 -0.00253 0.00144 -0.01049 -0.00833 1.99248 A17 2.33157 -0.00833 0.09198 0.00223 0.09449 2.42607 A18 1.89473 0.01008 -0.09215 0.00910 -0.08297 1.81175 A19 2.41788 0.00664 0.06658 -0.01033 0.04960 2.46748 A20 1.97130 -0.02985 0.04538 -0.04254 -0.00484 1.96646 A21 1.67996 0.02190 -0.02179 0.05173 0.02150 1.70146 A22 1.97130 -0.02985 0.04538 -0.04254 -0.00484 1.96646 A23 2.41788 0.00664 0.06658 -0.01033 0.04960 2.46748 A24 1.67996 0.02190 -0.02179 0.05173 0.02150 1.70146 D1 -2.04535 -0.00017 0.01556 -0.01613 0.00132 -2.04402 D2 2.16202 0.00092 -0.02272 -0.00641 -0.02816 2.13386 D3 0.06595 -0.00195 -0.00383 -0.01204 -0.01666 0.04929 D4 1.49883 0.00006 0.03445 -0.02040 0.01455 1.51338 D5 -0.57699 0.00115 -0.00384 -0.01068 -0.01494 -0.59192 D6 -2.67306 -0.00172 0.01505 -0.01632 -0.00343 -2.67650 D7 -0.73371 0.03499 -0.01108 0.05708 0.04554 -0.68817 D8 1.55498 0.03679 0.09803 0.07338 0.17419 1.72917 D9 2.02277 0.03293 -0.01379 0.05796 0.04138 2.06415 D10 -1.97173 0.03473 0.09532 0.07425 0.17004 -1.80169 D11 -0.98586 -0.00975 -0.00103 -0.05630 -0.05808 -1.04393 D12 1.03219 -0.00609 -0.01252 -0.03093 -0.04452 0.98767 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.12354 -0.00366 0.01149 -0.02537 -0.01355 1.10999 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03219 0.00609 0.01252 0.03093 0.04452 -0.98767 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.12354 0.00366 -0.01149 0.02537 0.01355 -1.10999 D19 0.98586 0.00975 0.00103 0.05630 0.05808 1.04393 D20 -0.06595 0.00195 0.00383 0.01204 0.01666 -0.04929 D21 2.67306 0.00172 -0.01505 0.01632 0.00343 2.67650 D22 -2.16202 -0.00092 0.02272 0.00641 0.02816 -2.13386 D23 0.57699 -0.00115 0.00384 0.01068 0.01494 0.59192 D24 2.04535 0.00017 -0.01556 0.01613 -0.00132 2.04402 D25 -1.49883 -0.00006 -0.03445 0.02040 -0.01455 -1.51338 D26 1.97173 -0.03473 -0.09532 -0.07425 -0.17004 1.80169 D27 -2.02277 -0.03293 0.01379 -0.05796 -0.04138 -2.06415 D28 -1.55498 -0.03679 -0.09803 -0.07338 -0.17419 -1.72917 D29 0.73371 -0.03499 0.01108 -0.05708 -0.04554 0.68817 Item Value Threshold Converged? Maximum Force 0.077468 0.000450 NO RMS Force 0.022797 0.000300 NO Maximum Displacement 0.305750 0.001800 NO RMS Displacement 0.114827 0.001200 NO Predicted change in Energy=-5.409559D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012133 0.064146 -0.339507 2 1 0 -0.126975 -0.343590 0.639032 3 6 0 1.422104 0.003625 -0.880611 4 1 0 1.851506 0.967735 -1.064458 5 1 0 1.449468 -0.553173 -1.824957 6 6 0 2.318516 -0.729587 0.172889 7 1 0 2.291152 -0.172789 1.117235 8 1 0 1.889114 -1.693697 0.356736 9 6 0 3.752753 -0.790108 -0.368215 10 1 0 3.867595 -0.382371 -1.346754 11 6 0 5.004568 -0.862003 0.096458 12 1 0 5.821419 -1.567547 0.232686 13 1 0 5.635255 0.040104 -0.198961 14 6 0 -1.263948 0.136041 -0.804180 15 1 0 -1.894635 -0.766066 -0.508762 16 1 0 -2.080799 0.841585 -0.940408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066291 0.000000 3 C 1.534109 2.197616 0.000000 4 H 2.194351 2.921616 1.071304 0.000000 5 H 2.173459 2.932634 1.096614 1.747327 0.000000 6 C 2.514854 2.519268 1.565573 2.151750 2.185807 7 H 2.735572 2.470868 2.185807 2.500774 3.083767 8 H 2.681326 2.442763 2.151750 3.017354 2.500774 9 C 3.860692 4.033140 2.514854 2.681326 2.735572 10 H 4.033140 4.461103 2.519268 2.442763 2.470868 11 C 5.120069 5.186124 3.812877 3.825894 4.052894 12 H 6.084419 6.086590 4.802290 4.885739 4.937287 13 H 5.649188 5.835474 4.268094 3.990782 4.529531 14 C 1.337210 1.898845 2.690400 3.235045 2.979871 15 H 2.064392 2.149543 3.425121 4.165146 3.600100 16 H 2.290168 2.777895 3.602232 3.936283 3.897507 6 7 8 9 10 6 C 0.000000 7 H 1.096614 0.000000 8 H 1.071304 1.747327 0.000000 9 C 1.534109 2.173459 2.194351 0.000000 10 H 2.197616 2.932634 2.921616 1.066291 0.000000 11 C 2.690400 2.979871 3.235045 1.337210 1.898845 12 H 3.602232 3.897507 3.936283 2.290168 2.777895 13 H 3.425121 3.600100 4.165146 2.064392 2.149543 14 C 3.812877 4.052894 3.825894 5.120069 5.186124 15 H 4.268094 4.529531 3.990782 5.649188 5.835474 16 H 4.802290 4.937287 4.885739 6.084419 6.086590 11 12 13 14 15 11 C 0.000000 12 H 1.087932 0.000000 13 H 1.139664 1.674968 0.000000 14 C 6.411048 7.360688 6.926363 0.000000 15 H 6.926363 7.792920 7.579257 1.139664 0.000000 16 H 7.360688 8.344167 7.792920 1.087932 1.674968 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882443 0.427127 0.014354 2 1 0 -1.997285 0.019390 0.992893 3 6 0 -0.448206 0.366606 -0.526750 4 1 0 -0.018804 1.330716 -0.710597 5 1 0 -0.420842 -0.190192 -1.471096 6 6 0 0.448206 -0.366606 0.526750 7 1 0 0.420842 0.190192 1.471096 8 1 0 0.018804 -1.330716 0.710597 9 6 0 1.882443 -0.427127 -0.014354 10 1 0 1.997285 -0.019390 -0.992893 11 6 0 3.134258 -0.499022 0.450319 12 1 0 3.951109 -1.204566 0.586547 13 1 0 3.764945 0.403085 0.154901 14 6 0 -3.134258 0.499022 -0.450319 15 1 0 -3.764945 -0.403085 -0.154901 16 1 0 -3.951109 1.204566 -0.586547 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4866372 1.2132641 1.1799486 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 207.9164959275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.442596359 A.U. after 13 cycles Convg = 0.2596D-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 0.004119924 -0.018101124 -0.002787278 2 1 0.020977968 -0.041690167 0.002176535 3 6 -0.001395172 0.021783295 0.011121568 4 1 0.005254414 0.009624699 -0.004157448 5 1 -0.007362368 0.004275031 0.009479347 6 6 0.001395172 -0.021783295 -0.011121568 7 1 0.007362368 -0.004275031 -0.009479347 8 1 -0.005254414 -0.009624699 0.004157448 9 6 -0.004119924 0.018101124 0.002787278 10 1 -0.020977968 0.041690167 -0.002176535 11 6 0.066180680 0.020058897 -0.020154403 12 1 -0.031033019 -0.015139163 0.053802449 13 1 -0.015557301 -0.026698674 -0.027491486 14 6 -0.066180680 -0.020058897 0.020154403 15 1 0.015557301 0.026698674 0.027491486 16 1 0.031033019 0.015139163 -0.053802449 ------------------------------------------------------------------- Cartesian Forces: Max 0.066180680 RMS 0.024513014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039354513 RMS 0.016199139 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 Trust test= 1.06D+00 RLast= 5.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00114 0.00237 0.00237 0.00237 0.00402 Eigenvalues --- 0.00764 0.01137 0.02392 0.04108 0.04377 Eigenvalues --- 0.05345 0.05480 0.07926 0.08434 0.09151 Eigenvalues --- 0.11945 0.12290 0.12978 0.15603 0.16000 Eigenvalues --- 0.16000 0.16357 0.21833 0.21868 0.22240 Eigenvalues --- 0.23702 0.25100 0.28519 0.28519 0.28616 Eigenvalues --- 0.32625 0.36157 0.36929 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37625 0.39685 Eigenvalues --- 0.43343 0.565221000.000001000.000001000.00000 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=-5.38265354D-02. Quartic linear search produced a step of 0.20001. Iteration 1 RMS(Cart)= 0.06593293 RMS(Int)= 0.00417295 Iteration 2 RMS(Cart)= 0.00445683 RMS(Int)= 0.00055370 Iteration 3 RMS(Cart)= 0.00002712 RMS(Int)= 0.00055292 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00055292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01500 0.01568 -0.01560 0.01684 0.00124 2.01624 R2 2.89905 -0.00904 -0.00778 -0.02148 -0.02925 2.86979 R3 2.52696 0.02165 -0.04432 0.03450 -0.00982 2.51714 R4 2.02447 0.01148 0.00826 0.02063 0.02890 2.05337 R5 2.07230 -0.01052 -0.00687 -0.01753 -0.02440 2.04790 R6 2.95850 -0.00875 0.00172 -0.03901 -0.03729 2.92121 R7 2.07230 -0.01052 -0.00687 -0.01753 -0.02440 2.04790 R8 2.02447 0.01148 0.00826 0.02063 0.02890 2.05337 R9 2.89905 -0.00904 -0.00778 -0.02148 -0.02925 2.86979 R10 2.01500 0.01568 -0.01560 0.01684 0.00124 2.01624 R11 2.52696 0.02165 -0.04432 0.03450 -0.00982 2.51714 R12 2.05589 -0.00675 -0.01044 -0.02478 -0.03522 2.02067 R13 2.15365 -0.02262 -0.01700 -0.06942 -0.08642 2.06723 R14 2.15365 -0.02262 -0.01700 -0.06942 -0.08642 2.06723 R15 2.05589 -0.00675 -0.01044 -0.02478 -0.03522 2.02067 A1 1.99248 -0.01011 -0.00167 -0.01332 -0.01502 1.97746 A2 1.81175 0.02915 -0.01660 0.05669 0.03985 1.85160 A3 2.42607 -0.02082 0.01890 -0.05309 -0.03434 2.39173 A4 1.98205 0.00047 0.01560 0.00837 0.02394 2.00599 A5 1.92527 -0.00808 -0.00807 -0.03477 -0.04266 1.88261 A6 1.89276 0.00717 -0.01161 0.02346 0.01169 1.90445 A7 1.87460 0.00133 0.00062 0.00881 0.00970 1.88431 A8 1.88331 -0.00177 -0.00480 -0.00085 -0.00572 1.87759 A9 1.90434 0.00095 0.00845 -0.00514 0.00302 1.90736 A10 1.90434 0.00095 0.00845 -0.00514 0.00302 1.90736 A11 1.88331 -0.00177 -0.00480 -0.00085 -0.00572 1.87759 A12 1.89276 0.00717 -0.01161 0.02346 0.01169 1.90445 A13 1.87460 0.00133 0.00062 0.00881 0.00970 1.88431 A14 1.92527 -0.00808 -0.00807 -0.03477 -0.04266 1.88261 A15 1.98205 0.00047 0.01560 0.00837 0.02394 2.00599 A16 1.99248 -0.01011 -0.00167 -0.01332 -0.01502 1.97746 A17 2.42607 -0.02082 0.01890 -0.05309 -0.03434 2.39173 A18 1.81175 0.02915 -0.01660 0.05669 0.03985 1.85160 A19 2.46748 -0.00059 0.00992 0.02260 0.03098 2.49846 A20 1.96646 -0.01704 -0.00097 -0.01425 -0.01694 1.94952 A21 1.70146 0.01711 0.00430 0.02533 0.02778 1.72924 A22 1.96646 -0.01704 -0.00097 -0.01425 -0.01694 1.94952 A23 2.46748 -0.00059 0.00992 0.02260 0.03098 2.49846 A24 1.70146 0.01711 0.00430 0.02533 0.02778 1.72924 D1 -2.04402 -0.00193 0.00026 -0.01661 -0.01623 -2.06025 D2 2.13386 0.00190 -0.00563 -0.00851 -0.01365 2.12021 D3 0.04929 0.00112 -0.00333 0.00396 0.00066 0.04995 D4 1.51338 -0.00258 0.00291 0.00446 0.00706 1.52044 D5 -0.59192 0.00124 -0.00299 0.01257 0.00964 -0.58228 D6 -2.67650 0.00046 -0.00069 0.02503 0.02396 -2.65254 D7 -0.68817 0.03634 0.00911 0.10825 0.11737 -0.57080 D8 1.72917 0.03935 0.03484 0.18664 0.22210 1.95126 D9 2.06415 0.03215 0.00828 0.08050 0.08816 2.15231 D10 -1.80169 0.03517 0.03401 0.15889 0.19288 -1.60881 D11 -1.04393 -0.00495 -0.01162 -0.03115 -0.04293 -1.08686 D12 0.98767 -0.00383 -0.00891 -0.02391 -0.03297 0.95470 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10999 -0.00112 -0.00271 -0.00724 -0.00996 1.10003 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.98767 0.00383 0.00891 0.02391 0.03297 -0.95470 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10999 0.00112 0.00271 0.00724 0.00996 -1.10003 D19 1.04393 0.00495 0.01162 0.03115 0.04293 1.08686 D20 -0.04929 -0.00112 0.00333 -0.00396 -0.00066 -0.04995 D21 2.67650 -0.00046 0.00069 -0.02503 -0.02396 2.65254 D22 -2.13386 -0.00190 0.00563 0.00851 0.01365 -2.12021 D23 0.59192 -0.00124 0.00299 -0.01257 -0.00964 0.58228 D24 2.04402 0.00193 -0.00026 0.01661 0.01623 2.06025 D25 -1.51338 0.00258 -0.00291 -0.00446 -0.00706 -1.52044 D26 1.80169 -0.03517 -0.03401 -0.15889 -0.19288 1.60881 D27 -2.06415 -0.03215 -0.00828 -0.08050 -0.08816 -2.15231 D28 -1.72917 -0.03935 -0.03484 -0.18664 -0.22210 -1.95126 D29 0.68817 -0.03634 -0.00911 -0.10825 -0.11737 0.57080 Item Value Threshold Converged? Maximum Force 0.039355 0.000450 NO RMS Force 0.016199 0.000300 NO Maximum Displacement 0.230237 0.001800 NO RMS Displacement 0.068651 0.001200 NO Predicted change in Energy=-3.693460D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000703 0.054208 -0.299336 2 1 0 -0.088323 -0.391856 0.665795 3 6 0 1.415171 0.015674 -0.850724 4 1 0 1.863569 0.989037 -1.030153 5 1 0 1.390351 -0.519621 -1.792665 6 6 0 2.325449 -0.741636 0.143002 7 1 0 2.350269 -0.206341 1.084943 8 1 0 1.877051 -1.714999 0.322431 9 6 0 3.739917 -0.780170 -0.408386 10 1 0 3.828943 -0.334106 -1.373517 11 6 0 4.976188 -0.846612 0.083023 12 1 0 5.753542 -1.528814 0.354522 13 1 0 5.592440 -0.009498 -0.257793 14 6 0 -1.235567 0.120650 -0.790745 15 1 0 -1.851820 -0.716464 -0.449929 16 1 0 -2.012922 0.802853 -1.062244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066947 0.000000 3 C 1.518629 2.174030 0.000000 4 H 2.208681 2.931380 1.086596 0.000000 5 H 2.119064 2.871729 1.083702 1.755394 0.000000 6 C 2.496693 2.494385 1.545839 2.141228 2.161135 7 H 2.739448 2.481297 2.161135 2.477789 3.049625 8 H 2.652804 2.394014 2.141228 3.023488 2.477789 9 C 3.832728 3.995006 2.496693 2.652804 2.739448 10 H 3.995006 4.416685 2.494385 2.394014 2.481297 11 C 5.070811 5.118173 3.781040 3.781159 4.059970 12 H 6.002387 5.959610 4.760202 4.836196 4.966520 13 H 5.592255 5.768040 4.219215 3.936762 4.502623 14 C 1.332014 1.923627 2.653494 3.227392 2.882575 15 H 2.012077 2.111902 3.371927 4.129105 3.514735 16 H 2.279733 2.849127 3.523664 3.881092 3.723535 6 7 8 9 10 6 C 0.000000 7 H 1.083702 0.000000 8 H 1.086596 1.755394 0.000000 9 C 1.518629 2.119064 2.208681 0.000000 10 H 2.174030 2.871729 2.931380 1.066947 0.000000 11 C 2.653494 2.882575 3.227392 1.332014 1.923627 12 H 3.523664 3.723535 3.881092 2.279733 2.849127 13 H 3.371927 3.514735 4.129105 2.012077 2.111902 14 C 3.781040 4.059970 3.781159 5.070811 5.118173 15 H 4.219215 4.502623 3.936762 5.592255 5.768040 16 H 4.760202 4.966520 4.836196 6.002387 5.959610 11 12 13 14 15 11 C 0.000000 12 H 1.069295 0.000000 13 H 1.093930 1.645967 0.000000 14 C 6.347044 7.271865 6.850012 0.000000 15 H 6.850012 7.690812 7.480223 1.093930 0.000000 16 H 7.271865 8.231758 7.690812 1.069295 1.645967 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869607 0.417189 0.054525 2 1 0 -1.958633 -0.028875 1.019656 3 6 0 -0.455139 0.378655 -0.496863 4 1 0 -0.006741 1.352018 -0.676292 5 1 0 -0.479959 -0.156640 -1.438804 6 6 0 0.455139 -0.378655 0.496863 7 1 0 0.479959 0.156640 1.438804 8 1 0 0.006741 -1.352018 0.676292 9 6 0 1.869607 -0.417189 -0.054525 10 1 0 1.958633 0.028875 -1.019656 11 6 0 3.105877 -0.483631 0.436884 12 1 0 3.883232 -1.165833 0.708383 13 1 0 3.722130 0.353483 0.096068 14 6 0 -3.105877 0.483631 -0.436884 15 1 0 -3.722130 -0.353483 -0.096068 16 1 0 -3.883232 1.165833 -0.708383 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7594037 1.2384542 1.2032723 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 209.8522200668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.493068101 A.U. after 12 cycles Convg = 0.5761D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247183 -0.016267110 -0.003407861 2 1 0.016249948 -0.033012597 0.001137246 3 6 0.003245741 0.033208513 0.005600320 4 1 -0.001809361 0.000902243 -0.002644520 5 1 -0.001927162 0.001353136 0.000810908 6 6 -0.003245741 -0.033208513 -0.005600320 7 1 0.001927162 -0.001353136 -0.000810908 8 1 0.001809361 -0.000902243 0.002644520 9 6 -0.000247183 0.016267110 0.003407861 10 1 -0.016249948 0.033012597 -0.001137246 11 6 0.045287979 0.013528164 -0.023362807 12 1 -0.026093286 -0.018858904 0.051525111 13 1 0.000323861 -0.010944069 -0.029135534 14 6 -0.045287979 -0.013528164 0.023362807 15 1 -0.000323861 0.010944069 0.029135534 16 1 0.026093286 0.018858904 -0.051525111 ------------------------------------------------------------------- Cartesian Forces: Max 0.051525111 RMS 0.020649265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032681711 RMS 0.013295869 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 Trust test= 1.37D+00 RLast= 5.13D-01 DXMaxT set to 1.00D+00 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.974 Quartic linear search produced a step of 1.94815. Iteration 1 RMS(Cart)= 0.10448939 RMS(Int)= 0.04786263 Iteration 2 RMS(Cart)= 0.03172610 RMS(Int)= 0.00302428 Iteration 3 RMS(Cart)= 0.00213591 RMS(Int)= 0.00228414 Iteration 4 RMS(Cart)= 0.00000646 RMS(Int)= 0.00228413 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00228413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01624 0.01347 0.00242 0.00000 0.00242 2.01866 R2 2.86979 0.00151 -0.05699 0.00000 -0.05699 2.81280 R3 2.51714 0.01857 -0.01913 0.00000 -0.01913 2.49801 R4 2.05337 0.00050 0.05629 0.00000 0.05629 2.10966 R5 2.04790 -0.00133 -0.04754 0.00000 -0.04754 2.00036 R6 2.92121 0.00169 -0.07265 0.00000 -0.07265 2.84856 R7 2.04790 -0.00133 -0.04754 0.00000 -0.04754 2.00036 R8 2.05337 0.00050 0.05629 0.00000 0.05629 2.10966 R9 2.86979 0.00151 -0.05699 0.00000 -0.05699 2.81280 R10 2.01624 0.01347 0.00242 0.00000 0.00242 2.01866 R11 2.51714 0.01857 -0.01913 0.00000 -0.01913 2.49801 R12 2.02067 0.00615 -0.06861 0.00000 -0.06861 1.95206 R13 2.06723 0.00088 -0.16837 0.00000 -0.16837 1.89886 R14 2.06723 0.00088 -0.16837 0.00000 -0.16837 1.89886 R15 2.02067 0.00615 -0.06861 0.00000 -0.06861 1.95206 A1 1.97746 -0.00583 -0.02926 0.00000 -0.02969 1.94776 A2 1.85160 0.02094 0.07763 0.00000 0.07597 1.92758 A3 2.39173 -0.01580 -0.06691 0.00000 -0.06788 2.32384 A4 2.00599 -0.00260 0.04665 0.00000 0.04659 2.05258 A5 1.88261 -0.00318 -0.08311 0.00000 -0.08243 1.80018 A6 1.90445 0.00579 0.02277 0.00000 0.02183 1.92628 A7 1.88431 0.00001 0.01890 0.00000 0.01997 1.90428 A8 1.87759 0.00059 -0.01114 0.00000 -0.01274 1.86485 A9 1.90736 -0.00061 0.00588 0.00000 0.00566 1.91302 A10 1.90736 -0.00061 0.00588 0.00000 0.00566 1.91302 A11 1.87759 0.00059 -0.01114 0.00000 -0.01274 1.86485 A12 1.90445 0.00579 0.02277 0.00000 0.02183 1.92628 A13 1.88431 0.00001 0.01890 0.00000 0.01997 1.90428 A14 1.88261 -0.00318 -0.08311 0.00000 -0.08243 1.80018 A15 2.00599 -0.00260 0.04665 0.00000 0.04659 2.05258 A16 1.97746 -0.00583 -0.02926 0.00000 -0.02969 1.94776 A17 2.39173 -0.01580 -0.06691 0.00000 -0.06788 2.32384 A18 1.85160 0.02094 0.07763 0.00000 0.07597 1.92758 A19 2.49846 -0.01545 0.06035 0.00000 0.05367 2.55213 A20 1.94952 -0.00544 -0.03300 0.00000 -0.04006 1.90946 A21 1.72924 0.01850 0.05413 0.00000 0.04688 1.77613 A22 1.94952 -0.00544 -0.03300 0.00000 -0.04006 1.90946 A23 2.49846 -0.01545 0.06035 0.00000 0.05367 2.55213 A24 1.72924 0.01850 0.05413 0.00000 0.04688 1.77613 D1 -2.06025 -0.00076 -0.03162 0.00000 -0.03166 -2.09191 D2 2.12021 0.00323 -0.02659 0.00000 -0.02496 2.09525 D3 0.04995 0.00257 0.00130 0.00000 0.00294 0.05289 D4 1.52044 -0.00418 0.01375 0.00000 0.01156 1.53200 D5 -0.58228 -0.00018 0.01878 0.00000 0.01826 -0.56402 D6 -2.65254 -0.00085 0.04667 0.00000 0.04616 -2.60638 D7 -0.57080 0.03126 0.22866 0.00000 0.22932 -0.34148 D8 1.95126 0.03268 0.43268 0.00000 0.43490 2.38617 D9 2.15231 0.03069 0.17175 0.00000 0.16952 2.32184 D10 -1.60881 0.03211 0.37577 0.00000 0.37510 -1.23370 D11 -1.08686 -0.00085 -0.08363 0.00000 -0.08360 -1.17046 D12 0.95470 -0.00084 -0.06422 0.00000 -0.06399 0.89071 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10003 -0.00001 -0.01941 0.00000 -0.01960 1.08042 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.95470 0.00084 0.06422 0.00000 0.06399 -0.89071 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10003 0.00001 0.01941 0.00000 0.01960 -1.08042 D19 1.08686 0.00085 0.08363 0.00000 0.08360 1.17046 D20 -0.04995 -0.00257 -0.00130 0.00000 -0.00294 -0.05289 D21 2.65254 0.00085 -0.04667 0.00000 -0.04616 2.60638 D22 -2.12021 -0.00323 0.02659 0.00000 0.02496 -2.09525 D23 0.58228 0.00018 -0.01878 0.00000 -0.01826 0.56402 D24 2.06025 0.00076 0.03162 0.00000 0.03166 2.09191 D25 -1.52044 0.00418 -0.01375 0.00000 -0.01156 -1.53200 D26 1.60881 -0.03211 -0.37577 0.00000 -0.37510 1.23370 D27 -2.15231 -0.03069 -0.17175 0.00000 -0.16952 -2.32184 D28 -1.95126 -0.03268 -0.43268 0.00000 -0.43490 -2.38617 D29 0.57080 -0.03126 -0.22866 0.00000 -0.22932 0.34148 Item Value Threshold Converged? Maximum Force 0.032682 0.000450 NO RMS Force 0.013296 0.000300 NO Maximum Displacement 0.378209 0.001800 NO RMS Displacement 0.130689 0.001200 NO Predicted change in Energy=-5.100215D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029887 0.037680 -0.224130 2 1 0 -0.009777 -0.478009 0.710536 3 6 0 1.405388 0.035918 -0.792934 4 1 0 1.894081 1.024295 -0.967880 5 1 0 1.281548 -0.458450 -1.720720 6 6 0 2.335232 -0.761880 0.085212 7 1 0 2.459072 -0.267512 1.012998 8 1 0 1.846539 -1.750257 0.260158 9 6 0 3.710733 -0.763641 -0.483592 10 1 0 3.750397 -0.247953 -1.418258 11 6 0 4.913853 -0.826542 0.060413 12 1 0 5.602959 -1.416382 0.554662 13 1 0 5.502846 -0.123265 -0.349687 14 6 0 -1.173233 0.100580 -0.768135 15 1 0 -1.762225 -0.602697 -0.358036 16 1 0 -1.862339 0.690420 -1.262384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068227 0.000000 3 C 1.488470 2.127730 0.000000 4 H 2.236469 2.949352 1.116386 0.000000 5 H 2.013102 2.752982 1.058547 1.772145 0.000000 6 C 2.459595 2.443498 1.507394 2.119915 2.112750 7 H 2.743094 2.496198 2.112750 2.431431 2.982655 8 H 2.594509 2.295074 2.119915 3.034548 2.431431 9 C 3.775985 3.917872 2.459595 2.594509 2.743094 10 H 3.917872 4.327077 2.443498 2.295074 2.496198 11 C 4.967994 4.978581 3.712327 3.688090 4.062212 12 H 5.812051 5.692771 4.641637 4.693699 4.976905 13 H 5.476764 5.624848 4.124436 3.836957 4.451004 14 C 1.321891 1.968467 2.579550 3.209605 2.691818 15 H 1.907795 2.056324 3.260481 4.048160 3.338004 16 H 2.254897 2.947817 3.365530 3.782710 3.378461 6 7 8 9 10 6 C 0.000000 7 H 1.058547 0.000000 8 H 1.116386 1.772145 0.000000 9 C 1.488470 2.013102 2.236469 0.000000 10 H 2.127730 2.752982 2.949352 1.068227 0.000000 11 C 2.579550 2.691818 3.209605 1.321891 1.968467 12 H 3.365530 3.378461 3.782710 2.254897 2.947817 13 H 3.260481 3.338004 4.048160 1.907795 2.056324 14 C 3.712327 4.062212 3.688090 4.967994 4.978581 15 H 4.124436 4.451004 3.836957 5.476764 5.624848 16 H 4.641637 4.976905 4.693699 5.812051 5.692771 11 12 13 14 15 11 C 0.000000 12 H 1.032986 0.000000 13 H 1.004835 1.581146 0.000000 14 C 6.212782 7.068786 6.692924 0.000000 15 H 6.692924 7.465992 7.280878 1.004835 0.000000 16 H 7.068786 7.966865 7.465992 1.032986 1.581146 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840423 0.400660 0.129731 2 1 0 -1.880087 -0.115028 1.064397 3 6 0 -0.464922 0.398899 -0.439073 4 1 0 0.023771 1.387276 -0.614019 5 1 0 -0.588762 -0.095469 -1.366859 6 6 0 0.464922 -0.398899 0.439073 7 1 0 0.588762 0.095469 1.366859 8 1 0 -0.023771 -1.387276 0.614019 9 6 0 1.840423 -0.400660 -0.129731 10 1 0 1.880087 0.115028 -1.064397 11 6 0 3.043543 -0.463561 0.414274 12 1 0 3.732649 -1.053401 0.908523 13 1 0 3.632535 0.239716 0.004174 14 6 0 -3.043543 0.463561 -0.414274 15 1 0 -3.632535 -0.239716 -0.004174 16 1 0 -3.732649 1.053401 -0.908523 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0732709 1.2940168 1.2552522 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.9892093853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.539135741 A.U. after 12 cycles Convg = 0.8731D-08 -V/T = 1.9985 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003114308 -0.011678596 -0.004147018 2 1 0.005314253 -0.016928577 0.002292342 3 6 0.013713028 0.055047333 -0.004025638 4 1 -0.015206202 -0.012988326 0.000037601 5 1 0.007343343 -0.004733332 -0.019875156 6 6 -0.013713028 -0.055047333 0.004025638 7 1 -0.007343343 0.004733332 0.019875156 8 1 0.015206202 0.012988326 -0.000037601 9 6 0.003114308 0.011678596 0.004147018 10 1 -0.005314253 0.016928577 -0.002292342 11 6 -0.010298268 -0.011655199 -0.020452561 12 1 -0.013128164 -0.031360995 0.055523412 13 1 0.049007213 0.037024363 -0.049374826 14 6 0.010298268 0.011655199 0.020452561 15 1 -0.049007213 -0.037024363 0.049374826 16 1 0.013128164 0.031360995 -0.055523412 ------------------------------------------------------------------- Cartesian Forces: Max 0.055523412 RMS 0.025575377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074790287 RMS 0.020331522 Search for a local minimum. Step number 24 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 Eigenvalues --- 0.00112 0.00237 0.00237 0.00237 0.00494 Eigenvalues --- 0.00534 0.00909 0.02122 0.03825 0.04022 Eigenvalues --- 0.04075 0.05358 0.05567 0.08716 0.09126 Eigenvalues --- 0.10560 0.12483 0.13355 0.15278 0.16000 Eigenvalues --- 0.16000 0.16204 0.17779 0.21927 0.21969 Eigenvalues --- 0.22345 0.25041 0.28519 0.28519 0.29119 Eigenvalues --- 0.33681 0.35440 0.37173 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37651 0.40387 Eigenvalues --- 0.49983 0.582071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.44299830D-02. Quartic linear search produced a step of 0.08439. Iteration 1 RMS(Cart)= 0.08591192 RMS(Int)= 0.01446021 Iteration 2 RMS(Cart)= 0.01334079 RMS(Int)= 0.00033294 Iteration 3 RMS(Cart)= 0.00022904 RMS(Int)= 0.00025247 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01866 0.00998 0.00020 -0.00827 -0.00807 2.01059 R2 2.81280 0.02634 -0.00481 0.03114 0.02633 2.83913 R3 2.49801 0.01768 -0.00161 0.02353 0.02192 2.51993 R4 2.10966 -0.01816 0.00475 -0.00683 -0.00208 2.10758 R5 2.00036 0.01877 -0.00401 0.01286 0.00885 2.00921 R6 2.84856 0.02525 -0.00613 0.04444 0.03831 2.88687 R7 2.00036 0.01877 -0.00401 0.01286 0.00885 2.00921 R8 2.10966 -0.01816 0.00475 -0.00683 -0.00208 2.10758 R9 2.81280 0.02634 -0.00481 0.03114 0.02633 2.83913 R10 2.01866 0.00998 0.00020 -0.00827 -0.00807 2.01059 R11 2.49801 0.01768 -0.00161 0.02353 0.02192 2.51993 R12 1.95206 0.03572 -0.00579 0.04610 0.04031 1.99237 R13 1.89886 0.07479 -0.01421 0.07313 0.05892 1.95778 R14 1.89886 0.07479 -0.01421 0.07313 0.05892 1.95778 R15 1.95206 0.03572 -0.00579 0.04610 0.04031 1.99237 A1 1.94776 0.00253 -0.00251 0.03333 0.03024 1.97801 A2 1.92758 0.00458 0.00641 0.00751 0.01317 1.94074 A3 2.32384 -0.00486 -0.00573 -0.01277 -0.01913 2.30471 A4 2.05258 -0.00933 0.00393 -0.01793 -0.01396 2.03862 A5 1.80018 0.00702 -0.00696 0.02804 0.02109 1.82127 A6 1.92628 0.00362 0.00184 0.00840 0.01013 1.93641 A7 1.90428 -0.00298 0.00169 -0.01392 -0.01214 1.89214 A8 1.86485 0.00559 -0.00108 0.00011 -0.00105 1.86380 A9 1.91302 -0.00430 0.00048 -0.00438 -0.00411 1.90891 A10 1.91302 -0.00430 0.00048 -0.00438 -0.00411 1.90891 A11 1.86485 0.00559 -0.00108 0.00011 -0.00105 1.86380 A12 1.92628 0.00362 0.00184 0.00840 0.01013 1.93641 A13 1.90428 -0.00298 0.00169 -0.01392 -0.01214 1.89214 A14 1.80018 0.00702 -0.00696 0.02804 0.02109 1.82127 A15 2.05258 -0.00933 0.00393 -0.01793 -0.01396 2.03862 A16 1.94776 0.00253 -0.00251 0.03333 0.03024 1.97801 A17 2.32384 -0.00486 -0.00573 -0.01277 -0.01913 2.30471 A18 1.92758 0.00458 0.00641 0.00751 0.01317 1.94074 A19 2.55213 -0.04096 0.00453 -0.16438 -0.16017 2.39195 A20 1.90946 0.01620 -0.00338 0.04951 0.04579 1.95525 A21 1.77613 0.02145 0.00396 0.09895 0.10255 1.87868 A22 1.90946 0.01620 -0.00338 0.04951 0.04579 1.95525 A23 2.55213 -0.04096 0.00453 -0.16438 -0.16017 2.39195 A24 1.77613 0.02145 0.00396 0.09895 0.10255 1.87868 D1 -2.09191 0.00134 -0.00267 0.04808 0.04552 -2.04639 D2 2.09525 0.00527 -0.00211 0.05523 0.05345 2.14870 D3 0.05289 0.00486 0.00025 0.04148 0.04186 0.09475 D4 1.53200 -0.00647 0.00098 -0.03306 -0.03236 1.49964 D5 -0.56402 -0.00254 0.00154 -0.02592 -0.02443 -0.58845 D6 -2.60638 -0.00295 0.00390 -0.03966 -0.03602 -2.64240 D7 -0.34148 0.02076 0.01935 0.12771 0.14721 -0.19427 D8 2.38617 0.01824 0.03670 0.10739 0.14433 2.53050 D9 2.32184 0.02812 0.01431 0.21345 0.22752 2.54935 D10 -1.23370 0.02561 0.03166 0.19313 0.22465 -1.00906 D11 -1.17046 0.00799 -0.00705 0.03572 0.02865 -1.14181 D12 0.89071 0.00531 -0.00540 0.01691 0.01153 0.90224 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.08042 0.00268 -0.00165 0.01881 0.01712 1.09754 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.89071 -0.00531 0.00540 -0.01691 -0.01153 -0.90224 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.08042 -0.00268 0.00165 -0.01881 -0.01712 -1.09754 D19 1.17046 -0.00799 0.00705 -0.03572 -0.02865 1.14181 D20 -0.05289 -0.00486 -0.00025 -0.04148 -0.04186 -0.09475 D21 2.60638 0.00295 -0.00390 0.03966 0.03602 2.64240 D22 -2.09525 -0.00527 0.00211 -0.05523 -0.05345 -2.14870 D23 0.56402 0.00254 -0.00154 0.02592 0.02443 0.58845 D24 2.09191 -0.00134 0.00267 -0.04808 -0.04552 2.04639 D25 -1.53200 0.00647 -0.00098 0.03306 0.03236 -1.49964 D26 1.23370 -0.02561 -0.03166 -0.19313 -0.22465 1.00906 D27 -2.32184 -0.02812 -0.01431 -0.21345 -0.22752 -2.54935 D28 -2.38617 -0.01824 -0.03670 -0.10739 -0.14433 -2.53050 D29 0.34148 -0.02076 -0.01935 -0.12771 -0.14721 0.19427 Item Value Threshold Converged? Maximum Force 0.074790 0.000450 NO RMS Force 0.020332 0.000300 NO Maximum Displacement 0.274494 0.001800 NO RMS Displacement 0.091907 0.001200 NO Predicted change in Energy=-5.084910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006768 -0.024310 -0.201817 2 1 0 -0.047311 -0.512488 0.742662 3 6 0 1.376905 0.029952 -0.784670 4 1 0 1.818615 1.042464 -0.938207 5 1 0 1.282321 -0.442416 -1.732497 6 6 0 2.363715 -0.755914 0.076948 7 1 0 2.458299 -0.283546 1.024775 8 1 0 1.922005 -1.768426 0.230485 9 6 0 3.747388 -0.701652 -0.505905 10 1 0 3.787931 -0.213474 -1.450384 11 6 0 4.955707 -0.769439 0.054060 12 1 0 5.489391 -1.449305 0.657836 13 1 0 5.648101 -0.180887 -0.443455 14 6 0 -1.215087 0.043477 -0.761782 15 1 0 -1.907481 -0.545075 -0.264267 16 1 0 -1.748771 0.723343 -1.365558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063956 0.000000 3 C 1.502402 2.157631 0.000000 4 H 2.238816 2.953790 1.115285 0.000000 5 H 2.044394 2.810559 1.063228 1.767307 0.000000 6 C 2.496426 2.513061 1.527666 2.135845 2.131146 7 H 2.765554 2.531814 2.131146 2.453732 3.001785 8 H 2.636094 2.391215 2.135845 3.045920 2.453732 9 C 3.826872 3.999305 2.496426 2.636094 2.765554 10 H 3.999305 4.428085 2.513061 2.391215 2.531814 11 C 5.024624 5.056717 3.761691 3.756186 4.097865 12 H 5.742594 5.616039 4.602343 4.714962 4.942363 13 H 5.662195 5.827053 4.289988 4.050474 4.559612 14 C 1.333488 1.983973 2.592129 3.198820 2.723128 15 H 1.971752 2.115468 3.374710 4.105882 3.512987 16 H 2.224377 2.977723 3.253932 3.607036 3.268204 6 7 8 9 10 6 C 0.000000 7 H 1.063228 0.000000 8 H 1.115285 1.767307 0.000000 9 C 1.502402 2.044394 2.238816 0.000000 10 H 2.157631 2.810559 2.953790 1.063956 0.000000 11 C 2.592129 2.723128 3.198820 1.333488 1.983973 12 H 3.253932 3.268204 3.607036 2.224377 2.977723 13 H 3.374710 3.512987 4.105882 1.971752 2.115468 14 C 3.761691 4.097865 3.756186 5.024624 5.056717 15 H 4.289988 4.559612 4.050474 5.662195 5.827053 16 H 4.602343 4.942363 4.714962 5.742594 5.616039 11 12 13 14 15 11 C 0.000000 12 H 1.054316 0.000000 13 H 1.036014 1.687280 0.000000 14 C 6.277351 7.013825 6.874229 0.000000 15 H 6.874229 7.508770 7.566477 1.036014 0.000000 16 H 7.013825 7.823395 7.508770 1.054316 1.687280 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877078 0.338671 0.152044 2 1 0 -1.917621 -0.149507 1.096523 3 6 0 -0.493405 0.392933 -0.430809 4 1 0 -0.051695 1.405445 -0.584346 5 1 0 -0.587989 -0.079435 -1.378636 6 6 0 0.493405 -0.392933 0.430809 7 1 0 0.587989 0.079435 1.378636 8 1 0 0.051695 -1.405445 0.584346 9 6 0 1.877078 -0.338671 -0.152044 10 1 0 1.917621 0.149507 -1.096523 11 6 0 3.085397 -0.406458 0.407921 12 1 0 3.619081 -1.086324 1.011697 13 1 0 3.777791 0.182094 -0.089594 14 6 0 -3.085397 0.406458 -0.407921 15 1 0 -3.777791 -0.182094 0.089594 16 1 0 -3.619081 1.086324 -1.011697 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5227760 1.2676448 1.2265699 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.7063080456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.600727782 A.U. after 12 cycles Convg = 0.2175D-08 -V/T = 2.0004 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013549968 -0.014303903 -0.014492175 2 1 0.006560927 -0.014663576 0.006604729 3 6 0.011199422 0.043129095 -0.000288432 4 1 -0.014358310 -0.013158761 0.001240633 5 1 0.005905219 -0.003455086 -0.015885164 6 6 -0.011199422 -0.043129095 0.000288432 7 1 -0.005905219 0.003455086 0.015885164 8 1 0.014358310 0.013158761 -0.001240633 9 6 0.013549968 0.014303903 0.014492175 10 1 -0.006560927 0.014663576 -0.006604729 11 6 -0.009674527 -0.016520993 -0.029087768 12 1 -0.018468350 -0.005060527 0.038071245 13 1 0.029918058 0.010723862 -0.025608793 14 6 0.009674527 0.016520993 0.029087768 15 1 -0.029918058 -0.010723862 0.025608793 16 1 0.018468350 0.005060527 -0.038071245 ------------------------------------------------------------------- Cartesian Forces: Max 0.043129095 RMS 0.018551946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038385018 RMS 0.012731262 Search for a local minimum. Step number 25 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 Trust test= 1.21D+00 RLast= 6.38D-01 DXMaxT set to 1.00D+00 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.784 Quartic linear search produced a step of 1.56793. Iteration 1 RMS(Cart)= 0.11416393 RMS(Int)= 0.04498770 Iteration 2 RMS(Cart)= 0.05226950 RMS(Int)= 0.00274440 Iteration 3 RMS(Cart)= 0.00284002 RMS(Int)= 0.00084050 Iteration 4 RMS(Cart)= 0.00001088 RMS(Int)= 0.00084046 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01059 0.01234 -0.01265 0.00000 -0.01265 1.99793 R2 2.83913 0.01212 0.04128 0.00000 0.04128 2.88041 R3 2.51993 -0.00482 0.03436 0.00000 0.03436 2.55429 R4 2.10758 -0.01780 -0.00326 0.00000 -0.00326 2.10432 R5 2.00921 0.01517 0.01387 0.00000 0.01387 2.02308 R6 2.88687 0.01171 0.06007 0.00000 0.06007 2.94693 R7 2.00921 0.01517 0.01387 0.00000 0.01387 2.02308 R8 2.10758 -0.01780 -0.00326 0.00000 -0.00326 2.10432 R9 2.83913 0.01212 0.04128 0.00000 0.04128 2.88041 R10 2.01059 0.01234 -0.01265 0.00000 -0.01265 1.99793 R11 2.51993 -0.00482 0.03436 0.00000 0.03436 2.55429 R12 1.99237 0.01572 0.06320 0.00000 0.06320 2.05557 R13 1.95778 0.03839 0.09238 0.00000 0.09238 2.05017 R14 1.95778 0.03839 0.09238 0.00000 0.09238 2.05017 R15 1.99237 0.01572 0.06320 0.00000 0.06320 2.05557 A1 1.97801 0.00175 0.04742 0.00000 0.04501 2.02301 A2 1.94074 0.00892 0.02065 0.00000 0.01790 1.95864 A3 2.30471 -0.00935 -0.03000 0.00000 -0.03253 2.27218 A4 2.03862 -0.00783 -0.02188 0.00000 -0.02168 2.01694 A5 1.82127 0.00674 0.03307 0.00000 0.03295 1.85422 A6 1.93641 -0.00037 0.01589 0.00000 0.01564 1.95206 A7 1.89214 -0.00236 -0.01903 0.00000 -0.01889 1.87325 A8 1.86380 0.00661 -0.00164 0.00000 -0.00161 1.86219 A9 1.90891 -0.00306 -0.00645 0.00000 -0.00725 1.90167 A10 1.90891 -0.00306 -0.00645 0.00000 -0.00725 1.90167 A11 1.86380 0.00661 -0.00164 0.00000 -0.00161 1.86219 A12 1.93641 -0.00037 0.01589 0.00000 0.01564 1.95206 A13 1.89214 -0.00236 -0.01903 0.00000 -0.01889 1.87325 A14 1.82127 0.00674 0.03307 0.00000 0.03295 1.85422 A15 2.03862 -0.00783 -0.02188 0.00000 -0.02168 2.01694 A16 1.97801 0.00175 0.04742 0.00000 0.04501 2.02301 A17 2.30471 -0.00935 -0.03000 0.00000 -0.03253 2.27218 A18 1.94074 0.00892 0.02065 0.00000 0.01790 1.95864 A19 2.39195 -0.02453 -0.25114 0.00000 -0.25106 2.14089 A20 1.95525 0.01396 0.07180 0.00000 0.07188 2.02713 A21 1.87868 0.01147 0.16079 0.00000 0.16088 2.03955 A22 1.95525 0.01396 0.07180 0.00000 0.07188 2.02713 A23 2.39195 -0.02453 -0.25114 0.00000 -0.25106 2.14089 A24 1.87868 0.01147 0.16079 0.00000 0.16088 2.03955 D1 -2.04639 0.00170 0.07137 0.00000 0.07182 -1.97457 D2 2.14870 0.00434 0.08381 0.00000 0.08478 2.23348 D3 0.09475 0.00430 0.06564 0.00000 0.06579 0.16054 D4 1.49964 -0.00509 -0.05074 0.00000 -0.05134 1.44830 D5 -0.58845 -0.00245 -0.03830 0.00000 -0.03838 -0.62683 D6 -2.64240 -0.00249 -0.05647 0.00000 -0.05737 -2.69977 D7 -0.19427 0.01129 0.23081 0.00000 0.23135 0.03708 D8 2.53050 0.01978 0.22631 0.00000 0.22682 2.75732 D9 2.54935 0.01682 0.35673 0.00000 0.35622 2.90557 D10 -1.00906 0.02531 0.35223 0.00000 0.35169 -0.65737 D11 -1.14181 0.00617 0.04491 0.00000 0.04480 -1.09701 D12 0.90224 0.00542 0.01807 0.00000 0.01808 0.92032 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09754 0.00075 0.02684 0.00000 0.02672 1.12427 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.90224 -0.00542 -0.01807 0.00000 -0.01808 -0.92032 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.09754 -0.00075 -0.02684 0.00000 -0.02672 -1.12427 D19 1.14181 -0.00617 -0.04491 0.00000 -0.04480 1.09701 D20 -0.09475 -0.00430 -0.06564 0.00000 -0.06579 -0.16054 D21 2.64240 0.00249 0.05647 0.00000 0.05737 2.69977 D22 -2.14870 -0.00434 -0.08381 0.00000 -0.08478 -2.23348 D23 0.58845 0.00245 0.03830 0.00000 0.03838 0.62683 D24 2.04639 -0.00170 -0.07137 0.00000 -0.07182 1.97457 D25 -1.49964 0.00509 0.05074 0.00000 0.05134 -1.44830 D26 1.00906 -0.02531 -0.35223 0.00000 -0.35169 0.65737 D27 -2.54935 -0.01682 -0.35673 0.00000 -0.35622 -2.90557 D28 -2.53050 -0.01978 -0.22631 0.00000 -0.22682 -2.75732 D29 0.19427 -0.01129 -0.23081 0.00000 -0.23135 -0.03708 Item Value Threshold Converged? Maximum Force 0.038385 0.000450 NO RMS Force 0.012731 0.000300 NO Maximum Displacement 0.461346 0.001800 NO RMS Displacement 0.152343 0.001200 NO Predicted change in Energy=-4.881509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058186 -0.123778 -0.155251 2 1 0 -0.099182 -0.581176 0.797064 3 6 0 1.331327 0.022931 -0.764398 4 1 0 1.700099 1.067942 -0.873830 5 1 0 1.273811 -0.399415 -1.746453 6 6 0 2.409293 -0.748893 0.056676 7 1 0 2.466809 -0.326547 1.038730 8 1 0 2.040521 -1.793904 0.166108 9 6 0 3.798806 -0.602184 -0.552471 10 1 0 3.839803 -0.144786 -1.504786 11 6 0 5.017931 -0.692259 0.024276 12 1 0 5.245258 -1.412422 0.807161 13 1 0 5.853357 -0.328123 -0.564348 14 6 0 -1.277311 -0.033703 -0.731998 15 1 0 -2.112736 -0.397839 -0.143374 16 1 0 -1.504638 0.686460 -1.514883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.057259 0.000000 3 C 1.524247 2.202150 0.000000 4 H 2.242347 2.957853 1.113560 0.000000 5 H 2.093350 2.896139 1.070568 1.759639 0.000000 6 C 2.554239 2.620831 1.559451 2.160946 2.159335 7 H 2.800412 2.589894 2.159335 2.488037 3.030808 8 H 2.701326 2.539123 2.160946 3.063906 2.488037 9 C 3.906795 4.125046 2.554239 2.701326 2.800412 10 H 4.125046 4.583072 2.620831 2.539123 2.589894 11 C 5.111004 5.176330 3.837259 3.861723 4.152069 12 H 5.541963 5.408707 4.455209 4.641776 4.829028 13 H 5.929204 6.111481 4.540045 4.392530 4.730190 14 C 1.351671 2.006426 2.609454 3.177847 2.769672 15 H 2.072782 2.229896 3.524811 4.149674 3.746807 16 H 2.144133 2.987859 3.007689 3.290413 2.992077 6 7 8 9 10 6 C 0.000000 7 H 1.070568 0.000000 8 H 1.113560 1.759639 0.000000 9 C 1.524247 2.093350 2.242347 0.000000 10 H 2.202150 2.896139 2.957853 1.057259 0.000000 11 C 2.609454 2.769672 3.177847 1.351671 2.006426 12 H 3.007689 2.992077 3.290413 2.144133 2.987859 13 H 3.524811 3.746807 4.149674 2.072782 2.229896 14 C 3.837259 4.152069 3.861723 5.111004 5.176330 15 H 4.540045 4.730190 4.392530 5.929204 6.111481 16 H 4.455209 4.829028 4.641776 5.541963 5.408707 11 12 13 14 15 11 C 0.000000 12 H 1.087760 0.000000 13 H 1.084901 1.851088 0.000000 14 C 6.374615 6.842059 7.138712 0.000000 15 H 7.138712 7.488189 7.977513 1.084901 0.000000 16 H 6.842059 7.440314 7.488189 1.087760 1.851088 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928496 0.239203 0.198610 2 1 0 -1.969493 -0.218195 1.150925 3 6 0 -0.538983 0.385912 -0.410537 4 1 0 -0.170211 1.430923 -0.519969 5 1 0 -0.596499 -0.036434 -1.392591 6 6 0 0.538983 -0.385912 0.410537 7 1 0 0.596499 0.036434 1.392591 8 1 0 0.170211 -1.430923 0.519969 9 6 0 1.928496 -0.239203 -0.198610 10 1 0 1.969493 0.218195 -1.150925 11 6 0 3.147621 -0.329278 0.378137 12 1 0 3.374948 -1.049441 1.161022 13 1 0 3.983047 0.034858 -0.210487 14 6 0 -3.147621 0.329278 -0.378137 15 1 0 -3.983047 -0.034858 0.210487 16 1 0 -3.374948 1.049441 -1.161022 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7244298 1.2324420 1.1881855 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 208.5711857423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.649500229 A.U. after 13 cycles Convg = 0.1368D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029977700 -0.014747189 -0.024052811 2 1 0.009031050 -0.010616829 0.014238262 3 6 0.009019538 0.024984954 0.004369389 4 1 -0.013441069 -0.013438701 0.003138823 5 1 0.003373472 -0.002138773 -0.010039032 6 6 -0.009019538 -0.024984954 -0.004369389 7 1 -0.003373472 0.002138773 0.010039032 8 1 0.013441069 0.013438701 -0.003138823 9 6 0.029977700 0.014747189 0.024052811 10 1 -0.009031050 0.010616829 -0.014238262 11 6 -0.026055723 -0.033862438 -0.029575468 12 1 -0.003570102 0.022269997 0.008569397 13 1 -0.001849037 -0.005215901 0.008071338 14 6 0.026055723 0.033862438 0.029575468 15 1 0.001849037 0.005215901 -0.008071338 16 1 0.003570102 -0.022269997 -0.008569397 ------------------------------------------------------------------- Cartesian Forces: Max 0.033862438 RMS 0.016686327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032787433 RMS 0.010306567 Search for a local minimum. Step number 26 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 Eigenvalues --- 0.00114 0.00237 0.00237 0.00237 0.00344 Eigenvalues --- 0.00912 0.00941 0.01680 0.03887 0.03971 Eigenvalues --- 0.04008 0.05275 0.05431 0.08978 0.09361 Eigenvalues --- 0.11175 0.12672 0.12970 0.15701 0.16000 Eigenvalues --- 0.16000 0.16469 0.18221 0.21923 0.21995 Eigenvalues --- 0.22104 0.24926 0.28162 0.28519 0.28519 Eigenvalues --- 0.30098 0.34583 0.35531 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37356 0.38326 Eigenvalues --- 0.43812 0.512381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.93375189D-02. Quartic linear search produced a step of 0.32967. Iteration 1 RMS(Cart)= 0.09768983 RMS(Int)= 0.04601527 Iteration 2 RMS(Cart)= 0.04496305 RMS(Int)= 0.00587147 Iteration 3 RMS(Cart)= 0.00316811 RMS(Int)= 0.00476136 Iteration 4 RMS(Cart)= 0.00001527 RMS(Int)= 0.00476135 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00476135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99793 0.01707 -0.00417 0.06841 0.06423 2.06217 R2 2.88041 -0.00753 0.01361 -0.00993 0.00368 2.88409 R3 2.55429 -0.03279 0.01133 -0.09692 -0.08559 2.46870 R4 2.10432 -0.01737 -0.00107 -0.03560 -0.03668 2.06764 R5 2.02308 0.00987 0.00457 0.02845 0.03303 2.05611 R6 2.94693 -0.00644 0.01980 -0.02454 -0.00474 2.94219 R7 2.02308 0.00987 0.00457 0.02845 0.03303 2.05611 R8 2.10432 -0.01737 -0.00107 -0.03560 -0.03668 2.06764 R9 2.88041 -0.00753 0.01361 -0.00993 0.00368 2.88409 R10 1.99793 0.01707 -0.00417 0.06841 0.06423 2.06217 R11 2.55429 -0.03279 0.01133 -0.09692 -0.08559 2.46870 R12 2.05557 -0.00932 0.02083 -0.04062 -0.01978 2.03579 R13 2.05017 -0.00755 0.03046 -0.03100 -0.00054 2.04962 R14 2.05017 -0.00755 0.03046 -0.03100 -0.00054 2.04962 R15 2.05557 -0.00932 0.02083 -0.04062 -0.01978 2.03579 A1 2.02301 -0.00031 0.01484 -0.03812 -0.02561 1.99740 A2 1.95864 0.01585 0.00590 0.08600 0.09003 2.04867 A3 2.27218 -0.01505 -0.01072 -0.03198 -0.04480 2.22738 A4 2.01694 -0.00656 -0.00715 -0.06870 -0.07542 1.94152 A5 1.85422 0.00580 0.01086 0.03590 0.04667 1.90090 A6 1.95206 -0.00434 0.00516 0.00275 0.00752 1.95958 A7 1.87325 -0.00113 -0.00623 -0.00684 -0.01266 1.86059 A8 1.86219 0.00760 -0.00053 0.03659 0.03586 1.89805 A9 1.90167 -0.00130 -0.00239 0.00178 -0.00148 1.90019 A10 1.90167 -0.00130 -0.00239 0.00178 -0.00148 1.90019 A11 1.86219 0.00760 -0.00053 0.03659 0.03586 1.89805 A12 1.95206 -0.00434 0.00516 0.00275 0.00752 1.95958 A13 1.87325 -0.00113 -0.00623 -0.00684 -0.01266 1.86059 A14 1.85422 0.00580 0.01086 0.03590 0.04667 1.90090 A15 2.01694 -0.00656 -0.00715 -0.06870 -0.07542 1.94152 A16 2.02301 -0.00031 0.01484 -0.03812 -0.02561 1.99740 A17 2.27218 -0.01505 -0.01072 -0.03198 -0.04480 2.22738 A18 1.95864 0.01585 0.00590 0.08600 0.09003 2.04867 A19 2.14089 0.00509 -0.08277 0.06134 -0.03710 2.10380 A20 2.02713 0.00776 0.02370 0.07896 0.08699 2.11412 A21 2.03955 -0.00509 0.05304 -0.01530 0.02201 2.06156 A22 2.02713 0.00776 0.02370 0.07896 0.08699 2.11412 A23 2.14089 0.00509 -0.08277 0.06134 -0.03710 2.10380 A24 2.03955 -0.00509 0.05304 -0.01530 0.02201 2.06156 D1 -1.97457 0.00184 0.02368 0.03632 0.05868 -1.91590 D2 2.23348 0.00308 0.02795 0.06055 0.08809 2.32158 D3 0.16054 0.00347 0.02169 0.03471 0.05522 0.21576 D4 1.44830 -0.00323 -0.01692 -0.05153 -0.06784 1.38046 D5 -0.62683 -0.00199 -0.01265 -0.02730 -0.03842 -0.66525 D6 -2.69977 -0.00160 -0.01891 -0.05314 -0.07130 -2.77106 D7 0.03708 -0.00117 0.07627 -0.08036 -0.00626 0.03082 D8 2.75732 0.01817 0.07477 0.24709 0.32094 3.07826 D9 2.90557 0.00189 0.11743 -0.01023 0.10813 3.01371 D10 -0.65737 0.02123 0.11594 0.31723 0.43533 -0.22204 D11 -1.09701 0.00375 0.01477 0.04687 0.06164 -1.03537 D12 0.92032 0.00577 0.00596 0.05894 0.06510 0.98542 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.12427 -0.00201 0.00881 -0.01208 -0.00346 1.12080 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.92032 -0.00577 -0.00596 -0.05894 -0.06510 -0.98542 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.12427 0.00201 -0.00881 0.01208 0.00346 -1.12080 D19 1.09701 -0.00375 -0.01477 -0.04687 -0.06164 1.03537 D20 -0.16054 -0.00347 -0.02169 -0.03471 -0.05522 -0.21576 D21 2.69977 0.00160 0.01891 0.05314 0.07130 2.77106 D22 -2.23348 -0.00308 -0.02795 -0.06055 -0.08809 -2.32158 D23 0.62683 0.00199 0.01265 0.02730 0.03842 0.66525 D24 1.97457 -0.00184 -0.02368 -0.03632 -0.05868 1.91590 D25 -1.44830 0.00323 0.01692 0.05153 0.06784 -1.38046 D26 0.65737 -0.02123 -0.11594 -0.31723 -0.43533 0.22204 D27 -2.90557 -0.00189 -0.11743 0.01023 -0.10813 -3.01371 D28 -2.75732 -0.01817 -0.07477 -0.24709 -0.32094 -3.07826 D29 -0.03708 0.00117 -0.07627 0.08036 0.00626 -0.03082 Item Value Threshold Converged? Maximum Force 0.032787 0.000450 NO RMS Force 0.010307 0.000300 NO Maximum Displacement 0.368707 0.001800 NO RMS Displacement 0.126250 0.001200 NO Predicted change in Energy=-3.948663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061841 -0.163102 -0.103159 2 1 0 -0.044593 -0.621395 0.887043 3 6 0 1.314185 0.025392 -0.735840 4 1 0 1.589607 1.083478 -0.777817 5 1 0 1.280935 -0.328264 -1.764267 6 6 0 2.426435 -0.751354 0.028118 7 1 0 2.459685 -0.397697 1.056545 8 1 0 2.151013 -1.809440 0.070095 9 6 0 3.802461 -0.562860 -0.604563 10 1 0 3.785213 -0.104567 -1.594765 11 6 0 4.969022 -0.734129 -0.042046 12 1 0 5.050146 -1.234112 0.908740 13 1 0 5.884392 -0.457648 -0.553950 14 6 0 -1.228402 0.008167 -0.665676 15 1 0 -2.143772 -0.268314 -0.153773 16 1 0 -1.309526 0.508150 -1.616463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091251 0.000000 3 C 1.526193 2.213224 0.000000 4 H 2.176329 2.889456 1.094151 0.000000 5 H 2.142337 2.978657 1.088045 1.749680 0.000000 6 C 2.560233 2.619278 1.556941 2.171732 2.168829 7 H 2.785326 2.519956 2.168829 2.513125 3.057982 8 H 2.763543 2.626697 2.171732 3.066448 2.513125 9 C 3.917148 4.126517 2.560233 2.763543 2.785326 10 H 4.126517 4.592809 2.619278 2.626697 2.519956 11 C 5.063535 5.100220 3.796848 3.907108 4.090569 12 H 5.320096 5.131497 4.271814 4.493442 4.708766 13 H 5.970566 6.103780 4.599261 4.568409 4.761662 14 C 1.306377 2.051509 2.543613 3.018285 2.759866 15 H 2.085202 2.369497 3.518882 4.019315 3.784958 16 H 2.073013 3.023816 2.809344 3.072345 2.726156 6 7 8 9 10 6 C 0.000000 7 H 1.088045 0.000000 8 H 1.094151 1.749680 0.000000 9 C 1.526193 2.142337 2.176329 0.000000 10 H 2.213224 2.978657 2.889456 1.091251 0.000000 11 C 2.543613 2.759866 3.018285 1.306377 2.051509 12 H 2.809344 2.726156 3.072345 2.073013 3.023816 13 H 3.518882 3.784958 4.019315 2.085202 2.369497 14 C 3.796848 4.090569 3.907108 5.063535 5.100220 15 H 4.599261 4.761662 4.568409 5.970566 6.103780 16 H 4.271814 4.708766 4.493442 5.320096 5.131497 11 12 13 14 15 11 C 0.000000 12 H 1.077292 0.000000 13 H 1.084615 1.854272 0.000000 14 C 6.272797 6.591070 7.128906 0.000000 15 H 7.128906 7.335813 8.040361 1.084615 0.000000 16 H 6.591070 7.060988 7.335813 1.077292 1.854272 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.932151 0.199879 0.250702 2 1 0 -1.914903 -0.258414 1.240904 3 6 0 -0.556125 0.388373 -0.381979 4 1 0 -0.280703 1.446459 -0.423956 5 1 0 -0.589375 0.034716 -1.410406 6 6 0 0.556125 -0.388373 0.381979 7 1 0 0.589375 -0.034716 1.410406 8 1 0 0.280703 -1.446459 0.423956 9 6 0 1.932151 -0.199879 -0.250702 10 1 0 1.914903 0.258414 -1.240904 11 6 0 3.098712 -0.371148 0.311815 12 1 0 3.179836 -0.871131 1.262601 13 1 0 4.014082 -0.094667 -0.200088 14 6 0 -3.098712 0.371148 -0.311815 15 1 0 -4.014082 0.094667 0.200088 16 1 0 -3.179836 0.871131 -1.262601 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5552362 1.2632150 1.2139951 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 210.3665169245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.680617005 A.U. after 11 cycles Convg = 0.7978D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016412204 -0.023589672 0.018473629 2 1 0.001409289 0.005445075 -0.007175342 3 6 0.001752916 0.007701885 -0.002785732 4 1 -0.002182791 -0.004610280 0.002469499 5 1 0.000085122 0.000545781 0.001877930 6 6 -0.001752916 -0.007701885 0.002785732 7 1 -0.000085122 -0.000545781 -0.001877930 8 1 0.002182791 0.004610280 -0.002469499 9 6 -0.016412204 0.023589672 -0.018473629 10 1 -0.001409289 -0.005445075 0.007175342 11 6 0.011480241 -0.013247346 0.003540659 12 1 0.004279070 0.006887151 0.001896957 13 1 -0.006147260 -0.004896622 0.005334385 14 6 -0.011480241 0.013247346 -0.003540659 15 1 0.006147260 0.004896622 -0.005334385 16 1 -0.004279070 -0.006887151 -0.001896957 ------------------------------------------------------------------- Cartesian Forces: Max 0.023589672 RMS 0.008745755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014697449 RMS 0.004814141 Search for a local minimum. Step number 27 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 Trust test= 7.88D-01 RLast= 8.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00114 0.00237 0.00237 0.00237 0.00269 Eigenvalues --- 0.00274 0.00920 0.03114 0.03453 0.03909 Eigenvalues --- 0.03945 0.05285 0.05329 0.09137 0.09377 Eigenvalues --- 0.11186 0.12748 0.13025 0.15889 0.16000 Eigenvalues --- 0.16000 0.16482 0.17076 0.21738 0.21931 Eigenvalues --- 0.22032 0.24922 0.28478 0.28519 0.28519 Eigenvalues --- 0.30104 0.34449 0.35467 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37360 0.38840 Eigenvalues --- 0.41808 0.545401000.000001000.000001000.00000 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=-1.05935203D-02. Quartic linear search produced a step of 0.20565. Iteration 1 RMS(Cart)= 0.09759645 RMS(Int)= 0.00664224 Iteration 2 RMS(Cart)= 0.00729709 RMS(Int)= 0.00178118 Iteration 3 RMS(Cart)= 0.00003769 RMS(Int)= 0.00178089 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00178089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06217 -0.00878 0.01321 -0.04084 -0.02763 2.03453 R2 2.88409 -0.00633 0.00076 -0.04718 -0.04642 2.83766 R3 2.46870 0.01470 -0.01760 0.03319 0.01559 2.48429 R4 2.06764 -0.00510 -0.00754 -0.00913 -0.01667 2.05097 R5 2.05611 -0.00196 0.00679 -0.01447 -0.00767 2.04843 R6 2.94219 -0.00826 -0.00098 -0.02348 -0.02445 2.91774 R7 2.05611 -0.00196 0.00679 -0.01447 -0.00767 2.04843 R8 2.06764 -0.00510 -0.00754 -0.00913 -0.01667 2.05097 R9 2.88409 -0.00633 0.00076 -0.04718 -0.04642 2.83766 R10 2.06217 -0.00878 0.01321 -0.04084 -0.02763 2.03453 R11 2.46870 0.01470 -0.01760 0.03319 0.01559 2.48429 R12 2.03579 -0.00120 -0.00407 -0.01354 -0.01761 2.01818 R13 2.04962 -0.00895 -0.00011 -0.05265 -0.05276 1.99686 R14 2.04962 -0.00895 -0.00011 -0.05265 -0.05276 1.99686 R15 2.03579 -0.00120 -0.00407 -0.01354 -0.01761 2.01818 A1 1.99740 0.00358 -0.00527 0.04204 0.03220 2.02960 A2 2.04867 0.00595 0.01851 0.05095 0.06481 2.11348 A3 2.22738 -0.00914 -0.00921 -0.07378 -0.08760 2.13979 A4 1.94152 -0.00055 -0.01551 -0.01557 -0.03105 1.91047 A5 1.90090 0.00125 0.00960 -0.01289 -0.00327 1.89763 A6 1.95958 -0.00240 0.00155 -0.00683 -0.00542 1.95416 A7 1.86059 0.00038 -0.00260 0.01960 0.01683 1.87742 A8 1.89805 0.00102 0.00737 -0.00104 0.00595 1.90401 A9 1.90019 0.00046 -0.00030 0.01891 0.01838 1.91857 A10 1.90019 0.00046 -0.00030 0.01891 0.01838 1.91857 A11 1.89805 0.00102 0.00737 -0.00104 0.00595 1.90401 A12 1.95958 -0.00240 0.00155 -0.00683 -0.00542 1.95416 A13 1.86059 0.00038 -0.00260 0.01960 0.01683 1.87742 A14 1.90090 0.00125 0.00960 -0.01289 -0.00327 1.89763 A15 1.94152 -0.00055 -0.01551 -0.01557 -0.03105 1.91047 A16 1.99740 0.00358 -0.00527 0.04204 0.03220 2.02960 A17 2.22738 -0.00914 -0.00921 -0.07378 -0.08760 2.13979 A18 2.04867 0.00595 0.01851 0.05095 0.06481 2.11348 A19 2.10380 0.00531 -0.00763 -0.01614 -0.02692 2.07688 A20 2.11412 0.00002 0.01789 0.00413 0.01887 2.13299 A21 2.06156 -0.00498 0.00453 0.00661 0.00797 2.06953 A22 2.11412 0.00002 0.01789 0.00413 0.01887 2.13299 A23 2.10380 0.00531 -0.00763 -0.01614 -0.02692 2.07688 A24 2.06156 -0.00498 0.00453 0.00661 0.00797 2.06953 D1 -1.91590 0.00291 0.01207 0.13482 0.14571 -1.77019 D2 2.32158 0.00200 0.01812 0.12788 0.14508 2.46666 D3 0.21576 0.00211 0.01136 0.11725 0.12769 0.34345 D4 1.38046 -0.00084 -0.01395 -0.02286 -0.03598 1.34448 D5 -0.66525 -0.00175 -0.00790 -0.02980 -0.03661 -0.70185 D6 -2.77106 -0.00163 -0.01466 -0.04043 -0.05400 -2.82506 D7 0.03082 -0.00021 -0.00129 0.02215 0.01935 0.05017 D8 3.07826 0.00410 0.06600 -0.04600 0.01873 3.09699 D9 3.01371 0.00340 0.02224 0.18275 0.20624 -3.06324 D10 -0.22204 0.00771 0.08952 0.11459 0.20563 -0.01642 D11 -1.03537 0.00034 0.01268 -0.00772 0.00491 -1.03046 D12 0.98542 0.00160 0.01339 0.02525 0.03880 1.02422 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.12080 -0.00126 -0.00071 -0.03297 -0.03389 1.08692 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.98542 -0.00160 -0.01339 -0.02525 -0.03880 -1.02422 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.12080 0.00126 0.00071 0.03297 0.03389 -1.08692 D19 1.03537 -0.00034 -0.01268 0.00772 -0.00491 1.03046 D20 -0.21576 -0.00211 -0.01136 -0.11725 -0.12769 -0.34345 D21 2.77106 0.00163 0.01466 0.04043 0.05400 2.82506 D22 -2.32158 -0.00200 -0.01812 -0.12788 -0.14508 -2.46666 D23 0.66525 0.00175 0.00790 0.02980 0.03661 0.70185 D24 1.91590 -0.00291 -0.01207 -0.13482 -0.14571 1.77019 D25 -1.38046 0.00084 0.01395 0.02286 0.03598 -1.34448 D26 0.22204 -0.00771 -0.08952 -0.11459 -0.20563 0.01642 D27 -3.01371 -0.00340 -0.02224 -0.18275 -0.20624 3.06324 D28 -3.07826 -0.00410 -0.06600 0.04600 -0.01873 -3.09699 D29 -0.03082 0.00021 0.00129 -0.02215 -0.01935 -0.05017 Item Value Threshold Converged? Maximum Force 0.014697 0.000450 NO RMS Force 0.004814 0.000300 NO Maximum Displacement 0.278232 0.001800 NO RMS Displacement 0.100091 0.001200 NO Predicted change in Energy=-8.040007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031775 -0.247669 -0.059111 2 1 0 -0.004509 -0.619651 0.950846 3 6 0 1.297109 0.014447 -0.707377 4 1 0 1.506474 1.079162 -0.685330 5 1 0 1.242510 -0.286810 -1.747225 6 6 0 2.443511 -0.740409 -0.000345 7 1 0 2.498110 -0.439152 1.039503 8 1 0 2.234146 -1.805124 -0.022392 9 6 0 3.772395 -0.478293 -0.648611 10 1 0 3.745129 -0.106311 -1.658568 11 6 0 4.914918 -0.713796 -0.042454 12 1 0 4.902912 -1.121319 0.944636 13 1 0 5.845592 -0.592970 -0.528098 14 6 0 -1.174297 -0.012166 -0.665268 15 1 0 -2.104972 -0.132992 -0.179624 16 1 0 -1.162292 0.395357 -1.652358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076627 0.000000 3 C 1.501628 2.201362 0.000000 4 H 2.125756 2.801090 1.085329 0.000000 5 H 2.115435 2.990891 1.083984 1.750194 0.000000 6 C 2.524537 2.629097 1.544001 2.158258 2.167890 7 H 2.764766 2.510686 2.167890 2.502732 3.060326 8 H 2.749802 2.713690 2.158258 3.047638 2.502732 9 C 3.856475 4.104053 2.524537 2.749802 2.764766 10 H 4.104053 4.596993 2.629097 2.713690 2.510686 11 C 4.968633 5.019589 3.749800 3.904545 4.071257 12 H 5.110959 4.933001 4.125643 4.362877 4.619639 13 H 5.906151 6.034209 4.592362 4.652815 4.771621 14 C 1.314628 2.085490 2.471908 2.894466 2.662146 15 H 2.079861 2.434490 3.445928 3.842863 3.699550 16 H 2.056694 3.024462 2.662092 2.919768 2.501485 6 7 8 9 10 6 C 0.000000 7 H 1.083984 0.000000 8 H 1.085329 1.750194 0.000000 9 C 1.501628 2.115435 2.125756 0.000000 10 H 2.201362 2.990891 2.801090 1.076627 0.000000 11 C 2.471908 2.662146 2.894466 1.314628 2.085490 12 H 2.662092 2.501485 2.919768 2.056694 3.024462 13 H 3.445928 3.699550 3.842863 2.079861 2.434490 14 C 3.749800 4.071257 3.904545 4.968633 5.019589 15 H 4.592362 4.771621 4.652815 5.906151 6.034209 16 H 4.125643 4.619639 4.362877 5.110959 4.933001 11 12 13 14 15 11 C 0.000000 12 H 1.067973 0.000000 13 H 1.056695 1.826676 0.000000 14 C 6.161065 6.383924 7.045211 0.000000 15 H 7.045211 7.165974 7.971479 1.056695 0.000000 16 H 6.383924 6.769888 7.165974 1.067973 1.826676 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902085 0.115312 0.294750 2 1 0 -1.874819 -0.256670 1.304707 3 6 0 -0.573201 0.377428 -0.353516 4 1 0 -0.363836 1.442143 -0.331469 5 1 0 -0.627800 0.076171 -1.393364 6 6 0 0.573201 -0.377428 0.353516 7 1 0 0.627800 -0.076171 1.393364 8 1 0 0.363836 -1.442143 0.331469 9 6 0 1.902085 -0.115312 -0.294750 10 1 0 1.874819 0.256670 -1.304707 11 6 0 3.044608 -0.350815 0.311407 12 1 0 3.032602 -0.758338 1.298497 13 1 0 3.975282 -0.229989 -0.174237 14 6 0 -3.044608 0.350815 -0.311407 15 1 0 -3.975282 0.229989 0.174237 16 1 0 -3.032602 0.758338 -1.298497 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3701384 1.3103325 1.2558731 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 212.8629215591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.684264965 A.U. after 11 cycles Convg = 0.6537D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005289108 -0.000161394 0.002824264 2 1 -0.001953903 0.000469993 -0.000184666 3 6 0.005539800 -0.002371033 0.002769758 4 1 0.001417038 0.000696990 0.000578990 5 1 0.002842653 0.000208160 -0.001102016 6 6 -0.005539800 0.002371033 -0.002769758 7 1 -0.002842653 -0.000208160 0.001102016 8 1 -0.001417038 -0.000696990 -0.000578990 9 6 0.005289108 0.000161394 -0.002824264 10 1 0.001953903 -0.000469993 0.000184666 11 6 -0.012193795 -0.004914327 -0.003486113 12 1 0.005938066 0.000377160 0.006393338 13 1 0.012054358 0.003688473 -0.002849250 14 6 0.012193795 0.004914327 0.003486113 15 1 -0.012054358 -0.003688473 0.002849250 16 1 -0.005938066 -0.000377160 -0.006393338 ------------------------------------------------------------------- Cartesian Forces: Max 0.012193795 RMS 0.004674847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012453859 RMS 0.004278673 Search for a local minimum. Step number 28 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 Trust test= 4.54D-01 RLast= 5.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00111 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00270 0.01694 0.02665 0.03918 0.04018 Eigenvalues --- 0.04211 0.05273 0.05300 0.09121 0.09286 Eigenvalues --- 0.10985 0.12696 0.13004 0.15996 0.16000 Eigenvalues --- 0.16000 0.16326 0.17145 0.21912 0.21961 Eigenvalues --- 0.22001 0.24907 0.28519 0.28519 0.29991 Eigenvalues --- 0.32294 0.34322 0.35115 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37392 0.38345 Eigenvalues --- 0.45337 0.512451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.21768347D-03. Quartic linear search produced a step of -0.29721. Iteration 1 RMS(Cart)= 0.09674071 RMS(Int)= 0.00696600 Iteration 2 RMS(Cart)= 0.00714985 RMS(Int)= 0.00211615 Iteration 3 RMS(Cart)= 0.00003375 RMS(Int)= 0.00211592 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00211592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03453 -0.00039 0.00821 -0.02221 -0.01400 2.02053 R2 2.83766 0.01245 0.01380 0.01976 0.03355 2.87122 R3 2.48429 0.00522 -0.00463 0.03875 0.03412 2.51841 R4 2.05097 0.00097 0.00495 -0.01359 -0.00864 2.04233 R5 2.04843 0.00086 0.00228 0.00152 0.00380 2.05223 R6 2.91774 0.00005 0.00727 -0.01366 -0.00639 2.91135 R7 2.04843 0.00086 0.00228 0.00152 0.00380 2.05223 R8 2.05097 0.00097 0.00495 -0.01359 -0.00864 2.04233 R9 2.83766 0.01245 0.01380 0.01976 0.03355 2.87122 R10 2.03453 -0.00039 0.00821 -0.02221 -0.01400 2.02053 R11 2.48429 0.00522 -0.00463 0.03875 0.03412 2.51841 R12 2.01818 0.00570 0.00523 0.01281 0.01804 2.03622 R13 1.99686 0.01235 0.01568 0.02477 0.04045 2.03732 R14 1.99686 0.01235 0.01568 0.02477 0.04045 2.03732 R15 2.01818 0.00570 0.00523 0.01281 0.01804 2.03622 A1 2.02960 -0.00211 -0.00957 0.00620 -0.00286 2.02673 A2 2.11348 -0.00604 -0.01926 -0.02248 -0.04122 2.07226 A3 2.13979 0.00816 0.02603 0.01682 0.04337 2.18315 A4 1.91047 -0.00086 0.00923 -0.00936 -0.00017 1.91031 A5 1.89763 0.00116 0.00097 0.01954 0.02042 1.91805 A6 1.95416 0.00364 0.00161 -0.00634 -0.00470 1.94946 A7 1.87742 0.00053 -0.00500 0.01607 0.01099 1.88841 A8 1.90401 -0.00132 -0.00177 -0.00120 -0.00288 1.90112 A9 1.91857 -0.00326 -0.00546 -0.01779 -0.02320 1.89537 A10 1.91857 -0.00326 -0.00546 -0.01779 -0.02320 1.89537 A11 1.90401 -0.00132 -0.00177 -0.00120 -0.00288 1.90112 A12 1.95416 0.00364 0.00161 -0.00634 -0.00470 1.94946 A13 1.87742 0.00053 -0.00500 0.01607 0.01099 1.88841 A14 1.89763 0.00116 0.00097 0.01954 0.02042 1.91805 A15 1.91047 -0.00086 0.00923 -0.00936 -0.00017 1.91031 A16 2.02960 -0.00211 -0.00957 0.00620 -0.00286 2.02673 A17 2.13979 0.00816 0.02603 0.01682 0.04337 2.18315 A18 2.11348 -0.00604 -0.01926 -0.02248 -0.04122 2.07226 A19 2.07688 0.00677 0.00800 0.06532 0.06626 2.14313 A20 2.13299 -0.00088 -0.00561 0.01924 0.00656 2.13955 A21 2.06953 -0.00543 -0.00237 -0.06618 -0.07567 1.99386 A22 2.13299 -0.00088 -0.00561 0.01924 0.00656 2.13955 A23 2.07688 0.00677 0.00800 0.06532 0.06626 2.14313 A24 2.06953 -0.00543 -0.00237 -0.06618 -0.07567 1.99386 D1 -1.77019 0.00063 -0.04331 0.10694 0.06359 -1.70660 D2 2.46666 -0.00019 -0.04312 0.08173 0.03840 2.50506 D3 0.34345 0.00076 -0.03795 0.09486 0.05678 0.40024 D4 1.34448 0.00128 0.01069 0.12937 0.14027 1.48475 D5 -0.70185 0.00046 0.01088 0.10416 0.11509 -0.58677 D6 -2.82506 0.00141 0.01605 0.11729 0.13347 -2.69160 D7 0.05017 -0.00243 -0.00575 -0.02192 -0.02749 0.02268 D8 3.09699 0.00299 -0.00557 0.20411 0.19800 -2.98819 D9 -3.06324 -0.00319 -0.06130 -0.04587 -0.10663 3.11332 D10 -0.01642 0.00224 -0.06111 0.18016 0.11887 0.10245 D11 -1.03046 0.00164 -0.00146 0.00830 0.00689 -1.02357 D12 1.02422 -0.00038 -0.01153 0.01673 0.00519 1.02941 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.08692 0.00203 0.01007 -0.00843 0.00169 1.08861 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.02422 0.00038 0.01153 -0.01673 -0.00519 -1.02941 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.08692 -0.00203 -0.01007 0.00843 -0.00169 -1.08861 D19 1.03046 -0.00164 0.00146 -0.00830 -0.00689 1.02357 D20 -0.34345 -0.00076 0.03795 -0.09486 -0.05678 -0.40024 D21 2.82506 -0.00141 -0.01605 -0.11729 -0.13347 2.69160 D22 -2.46666 0.00019 0.04312 -0.08173 -0.03840 -2.50506 D23 0.70185 -0.00046 -0.01088 -0.10416 -0.11509 0.58677 D24 1.77019 -0.00063 0.04331 -0.10694 -0.06359 1.70660 D25 -1.34448 -0.00128 -0.01069 -0.12937 -0.14027 -1.48475 D26 0.01642 -0.00224 0.06111 -0.18016 -0.11887 -0.10245 D27 3.06324 0.00319 0.06130 0.04587 0.10663 -3.11332 D28 -3.09699 -0.00299 0.00557 -0.20411 -0.19800 2.98819 D29 -0.05017 0.00243 0.00575 0.02192 0.02749 -0.02268 Item Value Threshold Converged? Maximum Force 0.012454 0.000450 NO RMS Force 0.004279 0.000300 NO Maximum Displacement 0.240848 0.001800 NO RMS Displacement 0.096875 0.001200 NO Predicted change in Energy=-5.624910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035878 -0.161020 -0.049045 2 1 0 -0.029704 -0.539647 0.950871 3 6 0 1.324353 0.066679 -0.686579 4 1 0 1.594599 1.109126 -0.595434 5 1 0 1.283714 -0.182051 -1.742922 6 6 0 2.416267 -0.792641 -0.021143 7 1 0 2.456906 -0.543911 1.035200 8 1 0 2.146021 -1.835088 -0.112288 9 6 0 3.776498 -0.564942 -0.658677 10 1 0 3.770324 -0.186315 -1.658593 11 6 0 4.947978 -0.748945 -0.050546 12 1 0 5.030363 -0.993926 0.995517 13 1 0 5.890804 -0.550366 -0.534227 14 6 0 -1.207358 0.022983 -0.657176 15 1 0 -2.150184 -0.175596 -0.173495 16 1 0 -1.289743 0.267964 -1.703239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069219 0.000000 3 C 1.519383 2.209603 0.000000 4 H 2.137818 2.783500 1.080757 0.000000 5 H 2.147320 3.018189 1.085992 1.755140 0.000000 6 C 2.532338 2.644162 1.540620 2.149806 2.149423 7 H 2.745207 2.488043 2.149423 2.476908 3.037315 8 H 2.750852 2.746317 2.149806 3.034121 2.476908 9 C 3.881883 4.132609 2.532338 2.750852 2.745207 10 H 4.132609 4.623242 2.644162 2.746317 2.488043 11 C 5.018414 5.081728 3.768347 3.872271 4.075823 12 H 5.239432 5.080615 4.205811 4.331100 4.711218 13 H 5.959240 6.103937 4.610469 4.605978 4.777224 14 C 1.332684 2.071047 2.532259 3.005741 2.725128 15 H 2.118015 2.427584 3.520562 3.981449 3.775553 16 H 2.119567 3.047004 2.812048 3.202220 2.612809 6 7 8 9 10 6 C 0.000000 7 H 1.085992 0.000000 8 H 1.080757 1.755140 0.000000 9 C 1.519383 2.147320 2.137818 0.000000 10 H 2.209603 3.018189 2.783500 1.069219 0.000000 11 C 2.532259 2.725128 3.005741 1.332684 2.071047 12 H 2.812048 2.612809 3.202220 2.119567 3.047004 13 H 3.520562 3.775553 3.981449 2.118015 2.427584 14 C 3.768347 4.075823 3.872271 5.018414 5.081728 15 H 4.610469 4.777224 4.605978 5.959240 6.103937 16 H 4.205811 4.711218 4.331100 5.239432 5.080615 11 12 13 14 15 11 C 0.000000 12 H 1.077521 0.000000 13 H 1.078101 1.810310 0.000000 14 C 6.233140 6.532585 7.122341 0.000000 15 H 7.122341 7.320964 8.057795 1.078101 0.000000 16 H 6.532585 6.987088 7.320964 1.077521 1.810310 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906188 0.201961 0.304816 2 1 0 -1.900014 -0.176666 1.304732 3 6 0 -0.545957 0.429660 -0.332718 4 1 0 -0.275711 1.472107 -0.241573 5 1 0 -0.586596 0.180930 -1.389061 6 6 0 0.545957 -0.429660 0.332718 7 1 0 0.586596 -0.180930 1.389061 8 1 0 0.275711 -1.472107 0.241573 9 6 0 1.906188 -0.201961 -0.304816 10 1 0 1.900014 0.176666 -1.304732 11 6 0 3.077668 -0.385964 0.303315 12 1 0 3.160053 -0.630945 1.349378 13 1 0 4.020494 -0.187385 -0.180366 14 6 0 -3.077668 0.385964 -0.303315 15 1 0 -4.020494 0.187385 0.180366 16 1 0 -3.160053 0.630945 -1.349378 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9710603 1.2796182 1.2325158 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 210.8182750202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.684813118 A.U. after 11 cycles Convg = 0.5077D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019443460 0.001413124 -0.016896355 2 1 0.000623704 0.003675199 0.007274998 3 6 -0.004898519 -0.005113299 -0.000227114 4 1 0.001243306 0.003569292 -0.000077282 5 1 -0.001484340 0.002698713 0.000050892 6 6 0.004898519 0.005113299 0.000227114 7 1 0.001484340 -0.002698713 -0.000050892 8 1 -0.001243306 -0.003569292 0.000077282 9 6 0.019443460 -0.001413124 0.016896355 10 1 -0.000623704 -0.003675199 -0.007274998 11 6 -0.012629934 0.011971989 -0.003169742 12 1 -0.003551006 -0.005686335 -0.002833117 13 1 -0.004655681 -0.001496573 -0.002312310 14 6 0.012629934 -0.011971989 0.003169742 15 1 0.004655681 0.001496573 0.002312310 16 1 0.003551006 0.005686335 0.002833117 ------------------------------------------------------------------- Cartesian Forces: Max 0.019443460 RMS 0.007075340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022771798 RMS 0.004577101 Search for a local minimum. Step number 29 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 Trust test= 9.75D-02 RLast= 5.37D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00112 0.00237 0.00237 0.00237 0.00241 Eigenvalues --- 0.00291 0.02514 0.03318 0.03958 0.04079 Eigenvalues --- 0.04737 0.05371 0.05413 0.09004 0.09247 Eigenvalues --- 0.11303 0.12646 0.12984 0.15987 0.16000 Eigenvalues --- 0.16000 0.16254 0.17165 0.21744 0.21984 Eigenvalues --- 0.22003 0.24673 0.28519 0.28519 0.29071 Eigenvalues --- 0.30904 0.34382 0.35057 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37308 0.38569 Eigenvalues --- 0.42917 0.607461000.000001000.000001000.00000 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=-2.80324190D-03. Quartic linear search produced a step of -0.47427. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.04124523 RMS(Int)= 0.00155432 Iteration 2 RMS(Cart)= 0.00161809 RMS(Int)= 0.00022821 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00022820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02053 0.00551 0.00664 0.00786 0.01450 2.03503 R2 2.87122 -0.00240 -0.01591 0.01650 0.00059 2.87181 R3 2.51841 -0.02277 -0.01618 -0.02074 -0.03692 2.48148 R4 2.04233 0.00375 0.00410 0.00697 0.01106 2.05340 R5 2.05223 -0.00061 -0.00180 -0.00050 -0.00230 2.04993 R6 2.91135 0.00370 0.00303 0.00261 0.00564 2.91699 R7 2.05223 -0.00061 -0.00180 -0.00050 -0.00230 2.04993 R8 2.04233 0.00375 0.00410 0.00697 0.01106 2.05340 R9 2.87122 -0.00240 -0.01591 0.01650 0.00059 2.87181 R10 2.02053 0.00551 0.00664 0.00786 0.01450 2.03503 R11 2.51841 -0.02277 -0.01618 -0.02074 -0.03692 2.48148 R12 2.03622 -0.00173 -0.00856 0.00369 -0.00487 2.03135 R13 2.03732 -0.00331 -0.01918 0.00500 -0.01419 2.02313 R14 2.03732 -0.00331 -0.01918 0.00500 -0.01419 2.02313 R15 2.03622 -0.00173 -0.00856 0.00369 -0.00487 2.03135 A1 2.02673 0.00039 0.00136 -0.00982 -0.00859 2.01815 A2 2.07226 0.00176 0.01955 -0.01642 0.00301 2.07527 A3 2.18315 -0.00207 -0.02057 0.02726 0.00657 2.18972 A4 1.91031 -0.00014 0.00008 0.00374 0.00386 1.91417 A5 1.91805 -0.00140 -0.00969 0.00823 -0.00148 1.91657 A6 1.94946 0.00118 0.00223 0.01125 0.01343 1.96289 A7 1.88841 -0.00071 -0.00521 -0.00772 -0.01287 1.87555 A8 1.90112 -0.00039 0.00137 -0.00894 -0.00760 1.89352 A9 1.89537 0.00142 0.01100 -0.00737 0.00356 1.89894 A10 1.89537 0.00142 0.01100 -0.00737 0.00356 1.89894 A11 1.90112 -0.00039 0.00137 -0.00894 -0.00760 1.89352 A12 1.94946 0.00118 0.00223 0.01125 0.01343 1.96289 A13 1.88841 -0.00071 -0.00521 -0.00772 -0.01287 1.87555 A14 1.91805 -0.00140 -0.00969 0.00823 -0.00148 1.91657 A15 1.91031 -0.00014 0.00008 0.00374 0.00386 1.91417 A16 2.02673 0.00039 0.00136 -0.00982 -0.00859 2.01815 A17 2.18315 -0.00207 -0.02057 0.02726 0.00657 2.18972 A18 2.07226 0.00176 0.01955 -0.01642 0.00301 2.07527 A19 2.14313 -0.00160 -0.03142 0.01800 -0.01270 2.13044 A20 2.13955 -0.00271 -0.00311 -0.00379 -0.00618 2.13338 A21 1.99386 0.00496 0.03589 -0.01112 0.02550 2.01936 A22 2.13955 -0.00271 -0.00311 -0.00379 -0.00618 2.13338 A23 2.14313 -0.00160 -0.03142 0.01800 -0.01270 2.13044 A24 1.99386 0.00496 0.03589 -0.01112 0.02550 2.01936 D1 -1.70660 0.00106 -0.03016 0.15154 0.12142 -1.58518 D2 2.50506 0.00286 -0.01821 0.15376 0.13568 2.64074 D3 0.40024 0.00124 -0.02693 0.15011 0.12326 0.52350 D4 1.48475 -0.00086 -0.06653 0.12755 0.06088 1.54563 D5 -0.58677 0.00093 -0.05458 0.12976 0.07514 -0.51163 D6 -2.69160 -0.00069 -0.06330 0.12611 0.06272 -2.62887 D7 0.02268 0.00055 0.01304 -0.02004 -0.00687 0.01581 D8 -2.98819 -0.00611 -0.09391 -0.04956 -0.14334 -3.13153 D9 3.11332 0.00249 0.05057 0.00474 0.05518 -3.11468 D10 0.10245 -0.00418 -0.05637 -0.02478 -0.08129 0.02116 D11 -1.02357 -0.00004 -0.00327 0.01251 0.00927 -1.01431 D12 1.02941 -0.00031 -0.00246 -0.00588 -0.00831 1.02110 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.08861 0.00027 -0.00080 0.01838 0.01758 1.10619 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02941 0.00031 0.00246 0.00588 0.00831 -1.02110 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.08861 -0.00027 0.00080 -0.01838 -0.01758 -1.10619 D19 1.02357 0.00004 0.00327 -0.01251 -0.00927 1.01431 D20 -0.40024 -0.00124 0.02693 -0.15011 -0.12326 -0.52350 D21 2.69160 0.00069 0.06330 -0.12611 -0.06272 2.62887 D22 -2.50506 -0.00286 0.01821 -0.15376 -0.13568 -2.64074 D23 0.58677 -0.00093 0.05458 -0.12976 -0.07514 0.51163 D24 1.70660 -0.00106 0.03016 -0.15154 -0.12142 1.58518 D25 -1.48475 0.00086 0.06653 -0.12755 -0.06088 -1.54563 D26 -0.10245 0.00418 0.05637 0.02478 0.08129 -0.02116 D27 -3.11332 -0.00249 -0.05057 -0.00474 -0.05518 3.11468 D28 2.98819 0.00611 0.09391 0.04956 0.14334 3.13153 D29 -0.02268 -0.00055 -0.01304 0.02004 0.00687 -0.01581 Item Value Threshold Converged? Maximum Force 0.022772 0.000450 NO RMS Force 0.004577 0.000300 NO Maximum Displacement 0.152567 0.001800 NO RMS Displacement 0.041470 0.001200 NO Predicted change in Energy=-3.588930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045480 -0.163082 -0.051649 2 1 0 -0.041192 -0.458913 0.983802 3 6 0 1.320801 0.075074 -0.672961 4 1 0 1.599741 1.118555 -0.554369 5 1 0 1.282088 -0.132600 -1.736968 6 6 0 2.419819 -0.801036 -0.034761 7 1 0 2.458532 -0.593362 1.029246 8 1 0 2.140879 -1.844517 -0.153353 9 6 0 3.786100 -0.562880 -0.656074 10 1 0 3.781812 -0.267049 -1.691524 11 6 0 4.937575 -0.700018 -0.039917 12 1 0 5.000812 -0.984128 0.994872 13 1 0 5.873033 -0.541486 -0.535859 14 6 0 -1.196955 -0.025944 -0.667805 15 1 0 -2.132413 -0.184476 -0.171863 16 1 0 -1.260192 0.258166 -1.702594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076890 0.000000 3 C 1.519694 2.210210 0.000000 4 H 2.145245 2.747187 1.086612 0.000000 5 H 2.145616 3.043047 1.084776 1.750666 0.000000 6 C 2.546561 2.685348 1.543603 2.151128 2.153775 7 H 2.761078 2.503750 2.153775 2.485160 3.041096 8 H 2.760024 2.823908 2.151128 3.038658 2.485160 9 C 3.899510 4.165113 2.546561 2.760024 2.761078 10 H 4.165113 4.670068 2.685348 2.823908 2.503750 11 C 5.011913 5.088639 3.752675 3.835754 4.069955 12 H 5.218658 5.069298 4.176848 4.288206 4.692224 13 H 5.950331 6.106901 4.595842 4.584441 4.763048 14 C 1.313145 2.061809 2.519787 3.023947 2.701877 15 H 2.090502 2.405012 3.499021 3.971546 3.756469 16 H 2.092510 3.035933 2.784815 3.199673 2.572366 6 7 8 9 10 6 C 0.000000 7 H 1.084776 0.000000 8 H 1.086612 1.750666 0.000000 9 C 1.519694 2.145616 2.145245 0.000000 10 H 2.210210 3.043047 2.747187 1.076890 0.000000 11 C 2.519787 2.701877 3.023947 1.313145 2.061809 12 H 2.784815 2.572366 3.199673 2.092510 3.035933 13 H 3.499021 3.756469 3.971546 2.090502 2.405012 14 C 3.752675 4.069955 3.835754 5.011913 5.088639 15 H 4.595842 4.763048 4.584441 5.950331 6.106901 16 H 4.176848 4.692224 4.288206 5.218658 5.069298 11 12 13 14 15 11 C 0.000000 12 H 1.074945 0.000000 13 H 1.070594 1.816546 0.000000 14 C 6.203312 6.488061 7.089987 0.000000 15 H 7.089987 7.272112 8.021665 1.070594 0.000000 16 H 6.488061 6.929632 7.272112 1.074945 1.816546 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915790 0.199899 0.302213 2 1 0 -1.911502 -0.095932 1.337663 3 6 0 -0.549509 0.438055 -0.319100 4 1 0 -0.270569 1.481536 -0.200508 5 1 0 -0.588222 0.230381 -1.383107 6 6 0 0.549509 -0.438055 0.319100 7 1 0 0.588222 -0.230381 1.383107 8 1 0 0.270569 -1.481536 0.200508 9 6 0 1.915790 -0.199899 -0.302213 10 1 0 1.911502 0.095932 -1.337663 11 6 0 3.067265 -0.337037 0.313944 12 1 0 3.130502 -0.621147 1.348733 13 1 0 4.002723 -0.178505 -0.181998 14 6 0 -3.067265 0.337037 -0.313944 15 1 0 -4.002723 0.178505 0.181998 16 1 0 -3.130502 0.621147 -1.348733 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8446347 1.2844914 1.2393463 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.3388542238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.688363060 A.U. after 11 cycles Convg = 0.2826D-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 0.005073019 -0.001073680 0.003005514 2 1 0.000807594 0.001413827 0.000696311 3 6 -0.001178786 0.000338119 -0.001338637 4 1 -0.000674754 0.000224812 0.000646343 5 1 -0.001315433 0.001337405 -0.000617388 6 6 0.001178786 -0.000338119 0.001338637 7 1 0.001315433 -0.001337405 0.000617388 8 1 0.000674754 -0.000224812 -0.000646343 9 6 -0.005073019 0.001073680 -0.003005514 10 1 -0.000807594 -0.001413827 -0.000696311 11 6 0.001183140 -0.001036510 0.005642055 12 1 -0.000586902 -0.000025693 0.000281118 13 1 0.001131483 0.000954332 -0.001924308 14 6 -0.001183140 0.001036510 -0.005642055 15 1 -0.001131483 -0.000954332 0.001924308 16 1 0.000586902 0.000025693 -0.000281118 ------------------------------------------------------------------- Cartesian Forces: Max 0.005642055 RMS 0.001912699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003925308 RMS 0.001332475 Search for a local minimum. Step number 30 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 Trust test= 9.89D-01 RLast= 4.37D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00106 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.02554 0.03260 0.03922 0.03970 Eigenvalues --- 0.04719 0.05342 0.05463 0.09141 0.09545 Eigenvalues --- 0.10642 0.12746 0.13072 0.15999 0.16000 Eigenvalues --- 0.16000 0.16388 0.17102 0.21971 0.22000 Eigenvalues --- 0.22343 0.24764 0.28519 0.28519 0.30020 Eigenvalues --- 0.30987 0.34133 0.34904 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37323 0.38543 Eigenvalues --- 0.42943 0.656281000.000001000.000001000.00000 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=-2.27869785D-03. Quartic linear search produced a step of 0.09158. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.10596493 RMS(Int)= 0.00805772 Iteration 2 RMS(Cart)= 0.00901605 RMS(Int)= 0.00009465 Iteration 3 RMS(Cart)= 0.00005074 RMS(Int)= 0.00008176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03503 0.00028 0.00133 -0.00334 -0.00201 2.03301 R2 2.87181 -0.00393 0.00005 -0.01203 -0.01198 2.85983 R3 2.48148 0.00340 -0.00338 0.00685 0.00347 2.48496 R4 2.05340 0.00011 0.00101 -0.00084 0.00017 2.05357 R5 2.04993 0.00040 -0.00021 -0.00114 -0.00135 2.04858 R6 2.91699 0.00130 0.00052 0.00576 0.00628 2.92326 R7 2.04993 0.00040 -0.00021 -0.00114 -0.00135 2.04858 R8 2.05340 0.00011 0.00101 -0.00084 0.00017 2.05357 R9 2.87181 -0.00393 0.00005 -0.01203 -0.01198 2.85983 R10 2.03503 0.00028 0.00133 -0.00334 -0.00201 2.03301 R11 2.48148 0.00340 -0.00338 0.00685 0.00347 2.48496 R12 2.03135 0.00024 -0.00045 -0.00352 -0.00396 2.02739 R13 2.02313 0.00202 -0.00130 -0.00106 -0.00236 2.02077 R14 2.02313 0.00202 -0.00130 -0.00106 -0.00236 2.02077 R15 2.03135 0.00024 -0.00045 -0.00352 -0.00396 2.02739 A1 2.01815 0.00046 -0.00079 0.00157 0.00065 2.01880 A2 2.07527 0.00223 0.00028 0.00394 0.00407 2.07934 A3 2.18972 -0.00269 0.00060 -0.00569 -0.00523 2.18449 A4 1.91417 -0.00022 0.00035 -0.00615 -0.00583 1.90834 A5 1.91657 -0.00020 -0.00014 0.00504 0.00492 1.92150 A6 1.96289 -0.00167 0.00123 -0.00966 -0.00845 1.95444 A7 1.87555 -0.00044 -0.00118 -0.00120 -0.00238 1.87317 A8 1.89352 0.00116 -0.00070 0.00084 0.00008 1.89360 A9 1.89894 0.00143 0.00033 0.01153 0.01186 1.91079 A10 1.89894 0.00143 0.00033 0.01153 0.01186 1.91079 A11 1.89352 0.00116 -0.00070 0.00084 0.00008 1.89360 A12 1.96289 -0.00167 0.00123 -0.00966 -0.00845 1.95444 A13 1.87555 -0.00044 -0.00118 -0.00120 -0.00238 1.87317 A14 1.91657 -0.00020 -0.00014 0.00504 0.00492 1.92150 A15 1.91417 -0.00022 0.00035 -0.00615 -0.00583 1.90834 A16 2.01815 0.00046 -0.00079 0.00157 0.00065 2.01880 A17 2.18972 -0.00269 0.00060 -0.00569 -0.00523 2.18449 A18 2.07527 0.00223 0.00028 0.00394 0.00407 2.07934 A19 2.13044 0.00006 -0.00116 -0.00249 -0.00389 2.12655 A20 2.13338 -0.00133 -0.00057 -0.00670 -0.00750 2.12588 A21 2.01936 0.00128 0.00234 0.00922 0.01133 2.03069 A22 2.13338 -0.00133 -0.00057 -0.00670 -0.00750 2.12588 A23 2.13044 0.00006 -0.00116 -0.00249 -0.00389 2.12655 A24 2.01936 0.00128 0.00234 0.00922 0.01133 2.03069 D1 -1.58518 0.00048 0.01112 0.21546 0.22654 -1.35864 D2 2.64074 0.00127 0.01243 0.21759 0.23000 2.87075 D3 0.52350 0.00070 0.01129 0.20585 0.21715 0.74064 D4 1.54563 0.00044 0.00558 0.19543 0.20099 1.74663 D5 -0.51163 0.00122 0.00688 0.19755 0.20446 -0.30717 D6 -2.62887 0.00066 0.00574 0.18581 0.19160 -2.43727 D7 0.01581 -0.00036 -0.00063 0.00003 -0.00063 0.01519 D8 -3.13153 0.00003 -0.01313 0.00516 -0.00799 -3.13952 D9 -3.11468 -0.00030 0.00505 0.02068 0.02576 -3.08892 D10 0.02116 0.00008 -0.00744 0.02581 0.01839 0.03955 D11 -1.01431 -0.00035 0.00085 0.00809 0.00892 -1.00538 D12 1.02110 0.00055 -0.00076 0.01341 0.01264 1.03375 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10619 -0.00089 0.00161 -0.00532 -0.00372 1.10247 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02110 -0.00055 0.00076 -0.01341 -0.01264 -1.03375 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10619 0.00089 -0.00161 0.00532 0.00372 -1.10247 D19 1.01431 0.00035 -0.00085 -0.00809 -0.00892 1.00538 D20 -0.52350 -0.00070 -0.01129 -0.20585 -0.21715 -0.74064 D21 2.62887 -0.00066 -0.00574 -0.18581 -0.19160 2.43727 D22 -2.64074 -0.00127 -0.01243 -0.21759 -0.23000 -2.87075 D23 0.51163 -0.00122 -0.00688 -0.19755 -0.20446 0.30717 D24 1.58518 -0.00048 -0.01112 -0.21546 -0.22654 1.35864 D25 -1.54563 -0.00044 -0.00558 -0.19543 -0.20099 -1.74663 D26 -0.02116 -0.00008 0.00744 -0.02581 -0.01839 -0.03955 D27 3.11468 0.00030 -0.00505 -0.02068 -0.02576 3.08892 D28 3.13153 -0.00003 0.01313 -0.00516 0.00799 3.13952 D29 -0.01581 0.00036 0.00063 -0.00003 0.00063 -0.01519 Item Value Threshold Converged? Maximum Force 0.003925 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.310344 0.001800 NO RMS Displacement 0.112512 0.001200 NO Predicted change in Energy=-1.774178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024708 -0.112100 -0.021131 2 1 0 -0.035224 -0.294686 1.039034 3 6 0 1.339342 0.125954 -0.631817 4 1 0 1.658678 1.141674 -0.414427 5 1 0 1.286889 0.027861 -1.710156 6 6 0 2.401278 -0.851916 -0.075905 7 1 0 2.453731 -0.753823 1.002434 8 1 0 2.081942 -1.867636 -0.293295 9 6 0 3.765329 -0.613862 -0.686591 10 1 0 3.775844 -0.431276 -1.746757 11 6 0 4.905374 -0.654123 -0.032484 12 1 0 4.945310 -0.831131 1.024907 13 1 0 5.844147 -0.523898 -0.527707 14 6 0 -1.164753 -0.071839 -0.675238 15 1 0 -2.103527 -0.202064 -0.180015 16 1 0 -1.204690 0.105169 -1.732630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.513355 2.204113 0.000000 4 H 2.135515 2.654239 1.086702 0.000000 5 H 2.143055 3.067583 1.084061 1.748634 0.000000 6 C 2.536876 2.736811 1.546925 2.154171 2.164866 7 H 2.757201 2.531214 2.164866 2.496500 3.054619 8 H 2.755713 2.954939 2.154171 3.041345 2.496500 9 C 3.880591 4.186150 2.536876 2.755713 2.757201 10 H 4.186150 4.722661 2.736811 2.954939 2.531214 11 C 4.959801 5.068219 3.699230 3.729852 4.046371 12 H 5.129551 5.009360 4.082126 4.094581 4.647847 13 H 5.905054 6.088860 4.552627 4.506120 4.740383 14 C 1.314983 2.065001 2.512270 3.084219 2.662996 15 H 2.086822 2.402611 3.487846 4.001846 3.726811 16 H 2.090165 3.034742 2.772061 3.318265 2.492880 6 7 8 9 10 6 C 0.000000 7 H 1.084061 0.000000 8 H 1.086702 1.748634 0.000000 9 C 1.513355 2.143055 2.135515 0.000000 10 H 2.204113 3.067583 2.654239 1.075825 0.000000 11 C 2.512270 2.662996 3.084219 1.314983 2.065001 12 H 2.772061 2.492880 3.318265 2.090165 3.034742 13 H 3.487846 3.726811 4.001846 2.086822 2.402611 14 C 3.699230 4.046371 3.729852 4.959801 5.068219 15 H 4.552627 4.740383 4.506120 5.905054 6.088860 16 H 4.082126 4.647847 4.094581 5.129551 5.009360 11 12 13 14 15 11 C 0.000000 12 H 1.072848 0.000000 13 H 1.069346 1.820141 0.000000 14 C 6.131772 6.387480 7.025013 0.000000 15 H 7.025013 7.178696 7.961784 1.069346 0.000000 16 H 6.387480 6.804644 7.178696 1.072848 1.820141 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895019 0.250881 0.332730 2 1 0 -1.905534 0.068295 1.392896 3 6 0 -0.530968 0.488935 -0.277956 4 1 0 -0.211632 1.504655 -0.060566 5 1 0 -0.583421 0.390842 -1.356295 6 6 0 0.530968 -0.488935 0.277956 7 1 0 0.583421 -0.390842 1.356295 8 1 0 0.211632 -1.504655 0.060566 9 6 0 1.895019 -0.250881 -0.332730 10 1 0 1.905534 -0.068295 -1.392896 11 6 0 3.035063 -0.291142 0.321377 12 1 0 3.075000 -0.468150 1.378769 13 1 0 3.973837 -0.160917 -0.173846 14 6 0 -3.035063 0.291142 -0.321377 15 1 0 -3.973837 0.160917 0.173846 16 1 0 -3.075000 0.468150 -1.378769 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6827530 1.3063981 1.2683217 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.9423294854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.690407054 A.U. after 12 cycles Convg = 0.3070D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108253 0.002323212 0.000280256 2 1 0.000808087 0.000659861 0.001139016 3 6 -0.000461413 -0.000507233 0.001786145 4 1 -0.000045570 0.000057865 0.000769039 5 1 -0.000777352 0.000119308 -0.000604354 6 6 0.000461413 0.000507233 -0.001786145 7 1 0.000777352 -0.000119308 0.000604354 8 1 0.000045570 -0.000057865 -0.000769039 9 6 -0.001108253 -0.002323212 -0.000280256 10 1 -0.000808087 -0.000659861 -0.001139016 11 6 -0.001945777 0.000059296 0.001923048 12 1 0.000231878 -0.000364692 0.001418929 13 1 0.002558395 0.001559047 -0.001210528 14 6 0.001945777 -0.000059296 -0.001923048 15 1 -0.002558395 -0.001559047 0.001210528 16 1 -0.000231878 0.000364692 -0.001418929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558395 RMS 0.001198265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002996469 RMS 0.000931271 Search for a local minimum. Step number 31 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 Trust test= 1.15D+00 RLast= 7.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00239 0.02665 0.03103 0.04001 0.04006 Eigenvalues --- 0.05082 0.05338 0.05526 0.09086 0.09152 Eigenvalues --- 0.11029 0.12701 0.13032 0.14969 0.15993 Eigenvalues --- 0.16000 0.16000 0.17145 0.21954 0.22002 Eigenvalues --- 0.23843 0.24733 0.27770 0.28519 0.28519 Eigenvalues --- 0.32286 0.34135 0.35587 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37543 0.38626 Eigenvalues --- 0.43085 0.644001000.000001000.000001000.00000 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=-9.21081525D-04. Quartic linear search produced a step of 0.93434. Iteration 1 RMS(Cart)= 0.10624595 RMS(Int)= 0.03676689 Iteration 2 RMS(Cart)= 0.04780330 RMS(Int)= 0.00081020 Iteration 3 RMS(Cart)= 0.00109081 RMS(Int)= 0.00003139 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00100 -0.00188 0.00572 0.00384 2.03686 R2 2.85983 -0.00153 -0.01119 -0.00239 -0.01358 2.84624 R3 2.48496 0.00175 0.00324 0.00173 0.00497 2.48993 R4 2.05357 0.00019 0.00016 0.00020 0.00036 2.05393 R5 2.04858 0.00063 -0.00126 0.00267 0.00141 2.04999 R6 2.92326 0.00059 0.00587 0.00249 0.00836 2.93162 R7 2.04858 0.00063 -0.00126 0.00267 0.00141 2.04999 R8 2.05357 0.00019 0.00016 0.00020 0.00036 2.05393 R9 2.85983 -0.00153 -0.01119 -0.00239 -0.01358 2.84624 R10 2.03301 0.00100 -0.00188 0.00572 0.00384 2.03686 R11 2.48496 0.00175 0.00324 0.00173 0.00497 2.48993 R12 2.02739 0.00147 -0.00370 0.00495 0.00125 2.02864 R13 2.02077 0.00300 -0.00220 0.01347 0.01127 2.03204 R14 2.02077 0.00300 -0.00220 0.01347 0.01127 2.03204 R15 2.02739 0.00147 -0.00370 0.00495 0.00125 2.02864 A1 2.01880 -0.00042 0.00061 -0.00498 -0.00446 2.01434 A2 2.07934 0.00139 0.00381 0.00357 0.00729 2.08664 A3 2.18449 -0.00095 -0.00489 0.00220 -0.00278 2.18171 A4 1.90834 -0.00039 -0.00545 0.00251 -0.00297 1.90537 A5 1.92150 -0.00065 0.00460 -0.00702 -0.00239 1.91910 A6 1.95444 0.00073 -0.00790 0.00445 -0.00346 1.95098 A7 1.87317 0.00030 -0.00222 0.00325 0.00101 1.87418 A8 1.89360 0.00019 0.00008 0.00291 0.00292 1.89653 A9 1.91079 -0.00017 0.01108 -0.00597 0.00511 1.91590 A10 1.91079 -0.00017 0.01108 -0.00597 0.00511 1.91590 A11 1.89360 0.00019 0.00008 0.00291 0.00292 1.89653 A12 1.95444 0.00073 -0.00790 0.00445 -0.00346 1.95098 A13 1.87317 0.00030 -0.00222 0.00325 0.00101 1.87418 A14 1.92150 -0.00065 0.00460 -0.00702 -0.00239 1.91910 A15 1.90834 -0.00039 -0.00545 0.00251 -0.00297 1.90537 A16 2.01880 -0.00042 0.00061 -0.00498 -0.00446 2.01434 A17 2.18449 -0.00095 -0.00489 0.00220 -0.00278 2.18171 A18 2.07934 0.00139 0.00381 0.00357 0.00729 2.08664 A19 2.12655 0.00024 -0.00363 0.01146 0.00782 2.13437 A20 2.12588 -0.00013 -0.00701 -0.00602 -0.01303 2.11285 A21 2.03069 -0.00010 0.01058 -0.00532 0.00525 2.03594 A22 2.12588 -0.00013 -0.00701 -0.00602 -0.01303 2.11285 A23 2.12655 0.00024 -0.00363 0.01146 0.00782 2.13437 A24 2.03069 -0.00010 0.01058 -0.00532 0.00525 2.03594 D1 -1.35864 0.00010 0.21167 0.07265 0.28429 -1.07435 D2 2.87075 0.00036 0.21490 0.07133 0.28622 -3.12621 D3 0.74064 0.00054 0.20289 0.08085 0.28375 1.02440 D4 1.74663 0.00084 0.18780 0.09840 0.28618 2.03281 D5 -0.30717 0.00110 0.19103 0.09707 0.28812 -0.01905 D6 -2.43727 0.00127 0.17902 0.10660 0.28565 -2.15163 D7 0.01519 -0.00068 -0.00059 -0.01387 -0.01447 0.00072 D8 -3.13952 0.00025 -0.00747 -0.00303 -0.01051 3.13315 D9 -3.08892 -0.00140 0.02406 -0.04028 -0.01620 -3.10512 D10 0.03955 -0.00048 0.01719 -0.02944 -0.01224 0.02731 D11 -1.00538 -0.00046 0.00834 -0.01012 -0.00181 -1.00719 D12 1.03375 -0.00009 0.01181 -0.00788 0.00393 1.03768 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.10247 -0.00037 -0.00348 -0.00224 -0.00574 1.09673 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03375 0.00009 -0.01181 0.00788 -0.00393 -1.03768 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10247 0.00037 0.00348 0.00224 0.00574 -1.09673 D19 1.00538 0.00046 -0.00834 0.01012 0.00181 1.00719 D20 -0.74064 -0.00054 -0.20289 -0.08085 -0.28375 -1.02440 D21 2.43727 -0.00127 -0.17902 -0.10660 -0.28565 2.15163 D22 -2.87075 -0.00036 -0.21490 -0.07133 -0.28622 3.12621 D23 0.30717 -0.00110 -0.19103 -0.09707 -0.28812 0.01905 D24 1.35864 -0.00010 -0.21167 -0.07265 -0.28429 1.07435 D25 -1.74663 -0.00084 -0.18780 -0.09840 -0.28618 -2.03281 D26 -0.03955 0.00048 -0.01719 0.02944 0.01224 -0.02731 D27 3.08892 0.00140 -0.02406 0.04028 0.01620 3.10512 D28 3.13952 -0.00025 0.00747 0.00303 0.01051 -3.13315 D29 -0.01519 0.00068 0.00059 0.01387 0.01447 -0.00072 Item Value Threshold Converged? Maximum Force 0.002996 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.433550 0.001800 NO RMS Displacement 0.152859 0.001200 NO Predicted change in Energy=-2.138835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003339 -0.026691 0.018456 2 1 0 -0.038262 -0.065261 1.094821 3 6 0 1.373199 0.192625 -0.567994 4 1 0 1.756809 1.151724 -0.229892 5 1 0 1.310665 0.231901 -1.650284 6 6 0 2.367421 -0.918587 -0.139728 7 1 0 2.429955 -0.957863 0.942562 8 1 0 1.983811 -1.877686 -0.477830 9 6 0 3.737281 -0.699271 -0.726178 10 1 0 3.778882 -0.660701 -1.802543 11 6 0 4.850103 -0.594069 -0.028564 12 1 0 4.860454 -0.634303 1.044142 13 1 0 5.800734 -0.470832 -0.515806 14 6 0 -1.109483 -0.131893 -0.679158 15 1 0 -2.060114 -0.255130 -0.191916 16 1 0 -1.119834 -0.091659 -1.751864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077859 0.000000 3 C 1.506168 2.196288 0.000000 4 H 2.127204 2.541298 1.086895 0.000000 5 H 2.135571 3.073030 1.084806 1.750038 0.000000 6 C 2.531676 2.835416 1.551347 2.160361 2.173047 7 H 2.758536 2.629072 2.173047 2.505620 3.064507 8 H 2.755858 3.137976 2.160361 3.048003 2.505620 9 C 3.866416 4.239426 2.531676 2.755858 2.758536 10 H 4.239426 4.829064 2.835416 3.137976 2.629072 11 C 4.880088 5.043585 3.605376 3.557639 3.979928 12 H 5.001279 4.931917 3.929852 3.800746 4.539961 13 H 5.838877 6.070625 4.477272 4.366665 4.684186 14 C 1.317614 2.073392 2.506268 3.172561 2.632973 15 H 2.086691 2.404086 3.482752 4.068118 3.704887 16 H 2.097563 3.045342 2.774451 3.483888 2.454044 6 7 8 9 10 6 C 0.000000 7 H 1.084806 0.000000 8 H 1.086895 1.750038 0.000000 9 C 1.506168 2.135571 2.127204 0.000000 10 H 2.196288 3.073030 2.541298 1.077859 0.000000 11 C 2.506268 2.632973 3.172561 1.317614 2.073392 12 H 2.774451 2.454044 3.483888 2.097563 3.045342 13 H 3.482752 3.704887 4.068118 2.086691 2.404086 14 C 3.605376 3.979928 3.557639 4.880088 5.043585 15 H 4.477272 4.684186 4.366665 5.838877 6.070625 16 H 3.929852 4.539961 3.800746 5.001279 4.931917 11 12 13 14 15 11 C 0.000000 12 H 1.073510 0.000000 13 H 1.075310 1.828739 0.000000 14 C 6.012782 6.233966 6.920453 0.000000 15 H 6.920453 7.040304 7.870474 1.075310 0.000000 16 H 6.233966 6.623893 7.040304 1.073510 1.828739 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866971 0.336290 0.372317 2 1 0 -1.908572 0.297720 1.448682 3 6 0 -0.497111 0.555606 -0.214133 4 1 0 -0.113501 1.514705 0.123969 5 1 0 -0.559645 0.594882 -1.296423 6 6 0 0.497111 -0.555606 0.214133 7 1 0 0.559645 -0.594882 1.296423 8 1 0 0.113501 -1.514705 -0.123969 9 6 0 1.866971 -0.336290 -0.372317 10 1 0 1.908572 -0.297720 -1.448682 11 6 0 2.979793 -0.231088 0.325297 12 1 0 2.990144 -0.271322 1.398003 13 1 0 3.930424 -0.107851 -0.161945 14 6 0 -2.979793 0.231088 -0.325297 15 1 0 -3.930424 0.107851 0.161945 16 1 0 -2.990144 0.271322 -1.398003 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8586386 1.3399409 1.3162673 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 212.6020226527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.692097950 A.U. after 12 cycles Convg = 0.4023D-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 -0.002925118 0.002838363 -0.000798941 2 1 -0.000012380 -0.000571552 -0.000647062 3 6 0.000882890 -0.000149826 0.000495448 4 1 0.000863921 -0.000788308 0.000176953 5 1 0.000252935 -0.000619939 -0.000072081 6 6 -0.000882890 0.000149826 -0.000495448 7 1 -0.000252935 0.000619939 0.000072081 8 1 -0.000863921 0.000788308 -0.000176953 9 6 0.002925118 -0.002838363 0.000798941 10 1 0.000012380 0.000571552 0.000647062 11 6 -0.000071509 0.000781599 -0.004284200 12 1 -0.000233848 -0.000272597 0.000483911 13 1 -0.000640365 0.000838267 0.001795019 14 6 0.000071509 -0.000781599 0.004284200 15 1 0.000640365 -0.000838267 -0.001795019 16 1 0.000233848 0.000272597 -0.000483911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004284200 RMS 0.001362670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001982619 RMS 0.000817628 Search for a local minimum. Step number 32 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 Trust test= 7.91D-01 RLast= 9.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00153 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00239 0.02489 0.02950 0.04014 0.04025 Eigenvalues --- 0.04706 0.05331 0.05384 0.09069 0.09512 Eigenvalues --- 0.11045 0.12681 0.13026 0.14741 0.15994 Eigenvalues --- 0.16000 0.16000 0.17078 0.21951 0.22001 Eigenvalues --- 0.23857 0.24585 0.28519 0.28519 0.28832 Eigenvalues --- 0.32230 0.34166 0.35524 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37488 0.38711 Eigenvalues --- 0.43327 0.649021000.000001000.000001000.00000 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=-3.93081732D-04. Quartic linear search produced a step of 0.18702. Iteration 1 RMS(Cart)= 0.05470346 RMS(Int)= 0.00108854 Iteration 2 RMS(Cart)= 0.00155559 RMS(Int)= 0.00003077 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00003077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03686 -0.00063 0.00072 -0.00617 -0.00546 2.03140 R2 2.84624 0.00190 -0.00254 0.00682 0.00428 2.85052 R3 2.48993 -0.00175 0.00093 -0.00423 -0.00330 2.48663 R4 2.05393 -0.00034 0.00007 -0.00110 -0.00104 2.05290 R5 2.04999 0.00003 0.00026 -0.00166 -0.00140 2.04859 R6 2.93162 -0.00078 0.00156 0.00171 0.00327 2.93490 R7 2.04999 0.00003 0.00026 -0.00166 -0.00140 2.04859 R8 2.05393 -0.00034 0.00007 -0.00110 -0.00104 2.05290 R9 2.84624 0.00190 -0.00254 0.00682 0.00428 2.85052 R10 2.03686 -0.00063 0.00072 -0.00617 -0.00546 2.03140 R11 2.48993 -0.00175 0.00093 -0.00423 -0.00330 2.48663 R12 2.02864 0.00049 0.00023 -0.00036 -0.00012 2.02852 R13 2.03204 -0.00128 0.00211 -0.00572 -0.00361 2.02843 R14 2.03204 -0.00128 0.00211 -0.00572 -0.00361 2.02843 R15 2.02864 0.00049 0.00023 -0.00036 -0.00012 2.02852 A1 2.01434 0.00011 -0.00083 -0.00148 -0.00241 2.01192 A2 2.08664 -0.00014 0.00136 -0.00497 -0.00370 2.08293 A3 2.18171 0.00006 -0.00052 0.00720 0.00658 2.18829 A4 1.90537 0.00062 -0.00055 0.00956 0.00898 1.91435 A5 1.91910 0.00004 -0.00045 0.00446 0.00400 1.92310 A6 1.95098 0.00032 -0.00065 -0.00208 -0.00272 1.94826 A7 1.87418 0.00038 0.00019 0.00163 0.00176 1.87594 A8 1.89653 -0.00074 0.00055 -0.00974 -0.00919 1.88734 A9 1.91590 -0.00062 0.00096 -0.00376 -0.00280 1.91310 A10 1.91590 -0.00062 0.00096 -0.00376 -0.00280 1.91310 A11 1.89653 -0.00074 0.00055 -0.00974 -0.00919 1.88734 A12 1.95098 0.00032 -0.00065 -0.00208 -0.00272 1.94826 A13 1.87418 0.00038 0.00019 0.00163 0.00176 1.87594 A14 1.91910 0.00004 -0.00045 0.00446 0.00400 1.92310 A15 1.90537 0.00062 -0.00055 0.00956 0.00898 1.91435 A16 2.01434 0.00011 -0.00083 -0.00148 -0.00241 2.01192 A17 2.18171 0.00006 -0.00052 0.00720 0.00658 2.18829 A18 2.08664 -0.00014 0.00136 -0.00497 -0.00370 2.08293 A19 2.13437 -0.00126 0.00146 -0.00291 -0.00145 2.13291 A20 2.11285 0.00198 -0.00244 0.00391 0.00146 2.11431 A21 2.03594 -0.00072 0.00098 -0.00095 0.00003 2.03596 A22 2.11285 0.00198 -0.00244 0.00391 0.00146 2.11431 A23 2.13437 -0.00126 0.00146 -0.00291 -0.00145 2.13291 A24 2.03594 -0.00072 0.00098 -0.00095 0.00003 2.03596 D1 -1.07435 0.00005 0.05317 0.03741 0.09059 -0.98376 D2 -3.12621 -0.00080 0.05353 0.02718 0.08069 -3.04553 D3 1.02440 -0.00025 0.05307 0.03026 0.08332 1.10771 D4 2.03281 0.00111 0.05352 0.06251 0.11605 2.14886 D5 -0.01905 0.00026 0.05388 0.05228 0.10615 0.08710 D6 -2.15163 0.00081 0.05342 0.05536 0.10878 -2.04284 D7 0.00072 -0.00029 -0.00271 0.00778 0.00507 0.00579 D8 3.13315 0.00036 -0.00197 0.01448 0.01251 -3.13753 D9 -3.10512 -0.00139 -0.00303 -0.01836 -0.02138 -3.12651 D10 0.02731 -0.00074 -0.00229 -0.01166 -0.01395 0.01337 D11 -1.00719 -0.00017 -0.00034 0.00164 0.00129 -1.00590 D12 1.03768 -0.00049 0.00074 -0.00414 -0.00341 1.03427 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09673 0.00032 -0.00107 0.00578 0.00470 1.10143 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03768 0.00049 -0.00074 0.00414 0.00341 -1.03427 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.09673 -0.00032 0.00107 -0.00578 -0.00470 -1.10143 D19 1.00719 0.00017 0.00034 -0.00164 -0.00129 1.00590 D20 -1.02440 0.00025 -0.05307 -0.03026 -0.08332 -1.10771 D21 2.15163 -0.00081 -0.05342 -0.05536 -0.10878 2.04284 D22 3.12621 0.00080 -0.05353 -0.02718 -0.08069 3.04553 D23 0.01905 -0.00026 -0.05388 -0.05228 -0.10615 -0.08710 D24 1.07435 -0.00005 -0.05317 -0.03741 -0.09059 0.98376 D25 -2.03281 -0.00111 -0.05352 -0.06251 -0.11605 -2.14886 D26 -0.02731 0.00074 0.00229 0.01166 0.01395 -0.01337 D27 3.10512 0.00139 0.00303 0.01836 0.02138 3.12651 D28 -3.13315 -0.00036 0.00197 -0.01448 -0.01251 3.13753 D29 -0.00072 0.00029 0.00271 -0.00778 -0.00507 -0.00579 Item Value Threshold Converged? Maximum Force 0.001983 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.138364 0.001800 NO RMS Displacement 0.054838 0.001200 NO Predicted change in Energy=-2.845807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010871 0.009545 0.027610 2 1 0 -0.043592 0.007958 1.101200 3 6 0 1.390213 0.216006 -0.546980 4 1 0 1.809484 1.143681 -0.167795 5 1 0 1.337049 0.299888 -1.626488 6 6 0 2.350407 -0.941968 -0.160742 7 1 0 2.403571 -1.025850 0.918766 8 1 0 1.931136 -1.869643 -0.539927 9 6 0 3.729749 -0.735507 -0.735332 10 1 0 3.784213 -0.733920 -1.808922 11 6 0 4.830968 -0.573155 -0.033568 12 1 0 4.829143 -0.563446 1.039832 13 1 0 5.781889 -0.444650 -0.514630 14 6 0 -1.090347 -0.152807 -0.674154 15 1 0 -2.041269 -0.281312 -0.193092 16 1 0 -1.088523 -0.162516 -1.747554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074972 0.000000 3 C 1.508431 2.194443 0.000000 4 H 2.135289 2.516765 1.086347 0.000000 5 H 2.139880 3.071103 1.084067 1.750133 0.000000 6 C 2.532644 2.868116 1.553080 2.154665 2.171984 7 H 2.755217 2.662828 2.171984 2.498083 3.061596 8 H 2.746063 3.180917 2.154665 3.038651 2.498083 9 C 3.868752 4.261889 2.532644 2.746063 2.755217 10 H 4.261889 4.865314 2.868116 3.180917 2.662828 11 C 4.855576 5.038524 3.567234 3.477773 3.937901 12 H 4.956678 4.906508 3.866751 3.673008 4.477648 13 H 5.814204 6.062342 4.441208 4.292212 4.641893 14 C 1.315870 2.067226 2.511051 3.216567 2.646531 15 H 2.084366 2.397828 3.485345 4.106037 3.715568 16 H 2.095108 3.039135 2.780070 3.549681 2.472220 6 7 8 9 10 6 C 0.000000 7 H 1.084067 0.000000 8 H 1.086347 1.750133 0.000000 9 C 1.508431 2.139880 2.135289 0.000000 10 H 2.194443 3.071103 2.516765 1.074972 0.000000 11 C 2.511051 2.646531 3.216567 1.315870 2.067226 12 H 2.780070 2.472220 3.549681 2.095108 3.039135 13 H 3.485345 3.715568 4.106037 2.084366 2.397828 14 C 3.567234 3.937901 3.477773 4.855576 5.038524 15 H 4.441208 4.641893 4.292212 5.814204 6.062342 16 H 3.866751 4.477648 3.673008 4.956678 4.906508 11 12 13 14 15 11 C 0.000000 12 H 1.073445 0.000000 13 H 1.073399 1.827072 0.000000 14 C 5.970680 6.176305 6.880280 0.000000 15 H 6.880280 6.985861 7.831466 1.073399 0.000000 16 H 6.176305 6.553552 6.985861 1.073445 1.827072 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859439 0.372526 0.381471 2 1 0 -1.913902 0.370939 1.455061 3 6 0 -0.480097 0.578987 -0.193119 4 1 0 -0.060826 1.506662 0.186066 5 1 0 -0.533261 0.662869 -1.272627 6 6 0 0.480097 -0.578987 0.193119 7 1 0 0.533261 -0.662869 1.272627 8 1 0 0.060826 -1.506662 -0.186066 9 6 0 1.859439 -0.372526 -0.381471 10 1 0 1.913902 -0.370939 -1.455061 11 6 0 2.960657 -0.210174 0.320293 12 1 0 2.958833 -0.200465 1.393693 13 1 0 3.911579 -0.081669 -0.160769 14 6 0 -2.960657 0.210174 -0.320293 15 1 0 -3.911579 0.081669 0.160769 16 1 0 -2.958833 0.200465 -1.393693 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2532482 1.3514872 1.3334235 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 212.8387368612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.692370757 A.U. after 11 cycles Convg = 0.2401D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000528422 0.001961802 -0.000719980 2 1 0.000102272 -0.000153042 0.001603842 3 6 0.001060326 0.000161548 0.000707912 4 1 -0.000403780 -0.000124547 -0.000032395 5 1 -0.000173974 -0.000567647 -0.000540850 6 6 -0.001060326 -0.000161548 -0.000707912 7 1 0.000173974 0.000567647 0.000540850 8 1 0.000403780 0.000124547 0.000032395 9 6 -0.000528422 -0.001961802 0.000719980 10 1 -0.000102272 0.000153042 -0.001603842 11 6 -0.000209207 0.000661431 -0.001411828 12 1 -0.000003696 -0.000626480 0.000688759 13 1 0.000515132 0.000804090 0.001037753 14 6 0.000209207 -0.000661431 0.001411828 15 1 -0.000515132 -0.000804090 -0.001037753 16 1 0.000003696 0.000626480 -0.000688759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961802 RMS 0.000792119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001718840 RMS 0.000680019 Search for a local minimum. Step number 33 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 Trust test= 9.59D-01 RLast= 3.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00191 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01806 0.03123 0.04048 0.04084 Eigenvalues --- 0.04458 0.05361 0.05388 0.09013 0.09893 Eigenvalues --- 0.11065 0.12659 0.13196 0.16000 0.16000 Eigenvalues --- 0.16000 0.16585 0.16968 0.21953 0.22000 Eigenvalues --- 0.22982 0.24411 0.28519 0.28519 0.29135 Eigenvalues --- 0.31847 0.34768 0.35522 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37459 0.38271 Eigenvalues --- 0.43512 0.653331000.000001000.000001000.00000 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=-3.45030524D-04. Quartic linear search produced a step of 0.09468. Iteration 1 RMS(Cart)= 0.02604206 RMS(Int)= 0.00035031 Iteration 2 RMS(Cart)= 0.00057887 RMS(Int)= 0.00006958 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03140 0.00160 -0.00052 0.00505 0.00454 2.03594 R2 2.85052 -0.00022 0.00040 0.00025 0.00066 2.85118 R3 2.48663 0.00052 -0.00031 0.00292 0.00261 2.48924 R4 2.05290 -0.00027 -0.00010 -0.00262 -0.00271 2.05018 R5 2.04859 0.00050 -0.00013 0.00276 0.00262 2.05121 R6 2.93490 -0.00035 0.00031 0.00354 0.00385 2.93875 R7 2.04859 0.00050 -0.00013 0.00276 0.00262 2.05121 R8 2.05290 -0.00027 -0.00010 -0.00262 -0.00271 2.05018 R9 2.85052 -0.00022 0.00040 0.00025 0.00066 2.85118 R10 2.03140 0.00160 -0.00052 0.00505 0.00454 2.03594 R11 2.48663 0.00052 -0.00031 0.00292 0.00261 2.48924 R12 2.02852 0.00068 -0.00001 0.00288 0.00287 2.03138 R13 2.02843 0.00009 -0.00034 0.00608 0.00574 2.03417 R14 2.02843 0.00009 -0.00034 0.00608 0.00574 2.03417 R15 2.02852 0.00068 -0.00001 0.00288 0.00287 2.03138 A1 2.01192 0.00070 -0.00023 0.00275 0.00230 2.01422 A2 2.08293 0.00102 -0.00035 0.00925 0.00868 2.09161 A3 2.18829 -0.00172 0.00062 -0.01173 -0.01133 2.17697 A4 1.91435 -0.00007 0.00085 0.00338 0.00424 1.91859 A5 1.92310 0.00004 0.00038 -0.00414 -0.00379 1.91932 A6 1.94826 -0.00029 -0.00026 -0.00450 -0.00477 1.94349 A7 1.87594 0.00015 0.00017 0.00245 0.00261 1.87855 A8 1.88734 0.00047 -0.00087 0.00467 0.00381 1.89114 A9 1.91310 -0.00027 -0.00027 -0.00142 -0.00171 1.91139 A10 1.91310 -0.00027 -0.00027 -0.00142 -0.00171 1.91139 A11 1.88734 0.00047 -0.00087 0.00467 0.00381 1.89114 A12 1.94826 -0.00029 -0.00026 -0.00450 -0.00477 1.94349 A13 1.87594 0.00015 0.00017 0.00245 0.00261 1.87855 A14 1.92310 0.00004 0.00038 -0.00414 -0.00379 1.91932 A15 1.91435 -0.00007 0.00085 0.00338 0.00424 1.91859 A16 2.01192 0.00070 -0.00023 0.00275 0.00230 2.01422 A17 2.18829 -0.00172 0.00062 -0.01173 -0.01133 2.17697 A18 2.08293 0.00102 -0.00035 0.00925 0.00868 2.09161 A19 2.13291 -0.00094 -0.00014 0.00002 -0.00012 2.13280 A20 2.11431 0.00170 0.00014 0.00038 0.00051 2.11482 A21 2.03596 -0.00076 0.00000 -0.00040 -0.00040 2.03556 A22 2.11431 0.00170 0.00014 0.00038 0.00051 2.11482 A23 2.13291 -0.00094 -0.00014 0.00002 -0.00012 2.13280 A24 2.03596 -0.00076 0.00000 -0.00040 -0.00040 2.03556 D1 -0.98376 -0.00036 0.00858 0.00458 0.01319 -0.97057 D2 -3.04553 -0.00052 0.00764 0.00202 0.00970 -3.03583 D3 1.10771 0.00000 0.00789 0.00979 0.01770 1.12541 D4 2.14886 0.00024 0.01099 0.04109 0.05204 2.20091 D5 0.08710 0.00007 0.01005 0.03853 0.04856 0.13566 D6 -2.04284 0.00059 0.01030 0.04630 0.05655 -1.98629 D7 0.00579 -0.00031 0.00048 -0.00463 -0.00410 0.00168 D8 -3.13753 -0.00023 0.00118 -0.00705 -0.00582 3.13984 D9 -3.12651 -0.00093 -0.00202 -0.04246 -0.04453 3.11215 D10 0.01337 -0.00084 -0.00132 -0.04489 -0.04625 -0.03288 D11 -1.00590 -0.00034 0.00012 -0.00927 -0.00914 -1.01504 D12 1.03427 -0.00004 -0.00032 -0.00448 -0.00480 1.02947 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10143 -0.00029 0.00044 -0.00479 -0.00434 1.09708 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03427 0.00004 0.00032 0.00448 0.00480 -1.02947 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10143 0.00029 -0.00044 0.00479 0.00434 -1.09708 D19 1.00590 0.00034 -0.00012 0.00927 0.00914 1.01504 D20 -1.10771 0.00000 -0.00789 -0.00979 -0.01770 -1.12541 D21 2.04284 -0.00059 -0.01030 -0.04630 -0.05655 1.98629 D22 3.04553 0.00052 -0.00764 -0.00202 -0.00970 3.03583 D23 -0.08710 -0.00007 -0.01005 -0.03853 -0.04856 -0.13566 D24 0.98376 0.00036 -0.00858 -0.00458 -0.01319 0.97057 D25 -2.14886 -0.00024 -0.01099 -0.04109 -0.05204 -2.20091 D26 -0.01337 0.00084 0.00132 0.04489 0.04625 0.03288 D27 3.12651 0.00093 0.00202 0.04246 0.04453 -3.11215 D28 3.13753 0.00023 -0.00118 0.00705 0.00582 -3.13984 D29 -0.00579 0.00031 -0.00048 0.00463 0.00410 -0.00168 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.070315 0.001800 NO RMS Displacement 0.026303 0.001200 NO Predicted change in Energy=-1.779834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020205 0.035341 0.038347 2 1 0 -0.034799 0.037615 1.114311 3 6 0 1.400484 0.228066 -0.539671 4 1 0 1.836900 1.144691 -0.157088 5 1 0 1.340815 0.318100 -1.619738 6 6 0 2.340136 -0.954028 -0.168051 7 1 0 2.399805 -1.044062 0.912016 8 1 0 1.903720 -1.870653 -0.550634 9 6 0 3.720415 -0.761303 -0.746069 10 1 0 3.775419 -0.763577 -1.822033 11 6 0 4.811397 -0.565240 -0.034408 12 1 0 4.800390 -0.557007 1.040466 13 1 0 5.764906 -0.407441 -0.508367 14 6 0 -1.070777 -0.160722 -0.673314 15 1 0 -2.024286 -0.318521 -0.199355 16 1 0 -1.059770 -0.168955 -1.748189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077372 0.000000 3 C 1.508780 2.198173 0.000000 4 H 2.137576 2.518994 1.084910 0.000000 5 H 2.138506 3.073436 1.085455 1.751770 0.000000 6 C 2.530520 2.875434 1.555118 2.158237 2.173556 7 H 2.755160 2.671749 2.173556 2.500097 3.063776 8 H 2.743600 3.189260 2.158237 3.041651 2.500097 9 C 3.865424 4.266253 2.530520 2.743600 2.755160 10 H 4.266253 4.876657 2.875434 3.189260 2.671749 11 C 4.829235 5.016832 3.538213 3.433154 3.916440 12 H 4.919887 4.872174 3.830474 3.621075 4.450973 13 H 5.787620 6.038852 4.410558 4.238129 4.618889 14 C 1.317248 2.075618 2.505224 3.228804 2.634533 15 H 2.088459 2.410520 3.484770 4.129350 3.707651 16 H 2.097568 3.047481 2.769655 3.556398 2.452861 6 7 8 9 10 6 C 0.000000 7 H 1.085455 0.000000 8 H 1.084910 1.751770 0.000000 9 C 1.508780 2.138506 2.137576 0.000000 10 H 2.198173 3.073436 2.518994 1.077372 0.000000 11 C 2.505224 2.634533 3.228804 1.317248 2.075618 12 H 2.769655 2.452861 3.556398 2.097568 3.047481 13 H 3.484770 3.707651 4.129350 2.088459 2.410520 14 C 3.538213 3.916440 3.433154 4.829235 5.016832 15 H 4.410558 4.618889 4.238129 5.787620 6.038852 16 H 3.830474 4.450973 3.621075 4.919887 4.872174 11 12 13 14 15 11 C 0.000000 12 H 1.074962 0.000000 13 H 1.076438 1.830723 0.000000 14 C 5.930582 6.129003 6.842122 0.000000 15 H 6.842122 6.940478 7.795826 1.076438 0.000000 16 H 6.129003 6.501435 6.940478 1.074962 1.830723 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850105 0.398322 0.392208 2 1 0 -1.905109 0.400596 1.468172 3 6 0 -0.469826 0.591047 -0.185810 4 1 0 -0.033410 1.507672 0.196773 5 1 0 -0.529495 0.681081 -1.265877 6 6 0 0.469826 -0.591047 0.185810 7 1 0 0.529495 -0.681081 1.265877 8 1 0 0.033410 -1.507672 -0.196773 9 6 0 1.850105 -0.398322 -0.392208 10 1 0 1.905109 -0.400596 -1.468172 11 6 0 2.941087 -0.202259 0.319453 12 1 0 2.930080 -0.194026 1.394328 13 1 0 3.894596 -0.044460 -0.154506 14 6 0 -2.941087 0.202259 -0.319453 15 1 0 -3.894596 0.044460 0.154506 16 1 0 -2.930080 0.194026 -1.394328 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7774087 1.3652489 1.3484793 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0232848626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.692458933 A.U. after 10 cycles Convg = 0.6719D-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 0.000123495 -0.001352464 -0.001573104 2 1 -0.000440700 0.000003544 -0.000466950 3 6 0.000415348 0.000113355 -0.000198530 4 1 0.000463031 0.000273943 0.000175618 5 1 0.000183915 -0.000389018 0.000465225 6 6 -0.000415348 -0.000113355 0.000198530 7 1 -0.000183915 0.000389018 -0.000465225 8 1 -0.000463031 -0.000273943 -0.000175618 9 6 -0.000123495 0.001352464 0.001573104 10 1 0.000440700 -0.000003544 0.000466950 11 6 0.001285490 -0.000102540 -0.003570899 12 1 -0.000232814 0.000240040 -0.000566117 13 1 -0.001276571 -0.000579611 0.002050489 14 6 -0.001285490 0.000102540 0.003570899 15 1 0.001276571 0.000579611 -0.002050489 16 1 0.000232814 -0.000240040 0.000566117 ------------------------------------------------------------------- Cartesian Forces: Max 0.003570899 RMS 0.001054647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002118593 RMS 0.000667799 Search for a local minimum. Step number 34 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 Trust test= 4.95D-01 RLast= 1.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00238 0.02334 0.03444 0.04051 0.04085 Eigenvalues --- 0.04408 0.05365 0.05374 0.08968 0.09722 Eigenvalues --- 0.11047 0.12624 0.13170 0.15995 0.16000 Eigenvalues --- 0.16000 0.16461 0.17954 0.21620 0.21952 Eigenvalues --- 0.22001 0.24450 0.28519 0.28519 0.28549 Eigenvalues --- 0.31994 0.34763 0.36557 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37602 0.38195 Eigenvalues --- 0.43399 0.657361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.15610787D-05. Quartic linear search produced a step of -0.33039. Iteration 1 RMS(Cart)= 0.00498779 RMS(Int)= 0.00003312 Iteration 2 RMS(Cart)= 0.00003135 RMS(Int)= 0.00001860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03594 -0.00044 -0.00150 -0.00040 -0.00190 2.03404 R2 2.85118 0.00022 -0.00022 0.00130 0.00108 2.85226 R3 2.48924 -0.00138 -0.00086 -0.00178 -0.00264 2.48660 R4 2.05018 0.00048 0.00090 0.00022 0.00111 2.05130 R5 2.05121 -0.00051 -0.00087 -0.00061 -0.00147 2.04974 R6 2.93875 -0.00139 -0.00127 -0.00145 -0.00273 2.93602 R7 2.05121 -0.00051 -0.00087 -0.00061 -0.00147 2.04974 R8 2.05018 0.00048 0.00090 0.00022 0.00111 2.05130 R9 2.85118 0.00022 -0.00022 0.00130 0.00108 2.85226 R10 2.03594 -0.00044 -0.00150 -0.00040 -0.00190 2.03404 R11 2.48924 -0.00138 -0.00086 -0.00178 -0.00264 2.48660 R12 2.03138 -0.00056 -0.00095 0.00005 -0.00090 2.03048 R13 2.03417 -0.00212 -0.00190 -0.00325 -0.00515 2.02903 R14 2.03417 -0.00212 -0.00190 -0.00325 -0.00515 2.02903 R15 2.03138 -0.00056 -0.00095 0.00005 -0.00090 2.03048 A1 2.01422 0.00026 -0.00076 0.00055 -0.00015 2.01407 A2 2.09161 -0.00068 -0.00287 0.00016 -0.00264 2.08897 A3 2.17697 0.00042 0.00374 -0.00081 0.00299 2.17996 A4 1.91859 0.00031 -0.00140 0.00311 0.00171 1.92030 A5 1.91932 0.00020 0.00125 -0.00069 0.00057 1.91988 A6 1.94349 -0.00031 0.00157 -0.00136 0.00022 1.94371 A7 1.87855 0.00007 -0.00086 0.00247 0.00160 1.88015 A8 1.89114 -0.00008 -0.00126 0.00071 -0.00055 1.89060 A9 1.91139 -0.00019 0.00057 -0.00411 -0.00354 1.90785 A10 1.91139 -0.00019 0.00057 -0.00411 -0.00354 1.90785 A11 1.89114 -0.00008 -0.00126 0.00071 -0.00055 1.89060 A12 1.94349 -0.00031 0.00157 -0.00136 0.00022 1.94371 A13 1.87855 0.00007 -0.00086 0.00247 0.00160 1.88015 A14 1.91932 0.00020 0.00125 -0.00069 0.00057 1.91988 A15 1.91859 0.00031 -0.00140 0.00311 0.00171 1.92030 A16 2.01422 0.00026 -0.00076 0.00055 -0.00015 2.01407 A17 2.17697 0.00042 0.00374 -0.00081 0.00299 2.17996 A18 2.09161 -0.00068 -0.00287 0.00016 -0.00264 2.08897 A19 2.13280 -0.00110 0.00004 -0.00450 -0.00446 2.12833 A20 2.11482 0.00181 -0.00017 0.00849 0.00832 2.12315 A21 2.03556 -0.00071 0.00013 -0.00399 -0.00386 2.03171 A22 2.11482 0.00181 -0.00017 0.00849 0.00832 2.12315 A23 2.13280 -0.00110 0.00004 -0.00450 -0.00446 2.12833 A24 2.03556 -0.00071 0.00013 -0.00399 -0.00386 2.03171 D1 -0.97057 0.00030 -0.00436 0.01160 0.00724 -0.96333 D2 -3.03583 -0.00010 -0.00321 0.00711 0.00389 -3.03193 D3 1.12541 0.00021 -0.00585 0.01368 0.00783 1.13324 D4 2.20091 0.00002 -0.01719 0.01545 -0.00173 2.19918 D5 0.13566 -0.00039 -0.01604 0.01096 -0.00508 0.13058 D6 -1.98629 -0.00008 -0.01869 0.01753 -0.00114 -1.98743 D7 0.00168 0.00017 0.00136 0.00127 0.00261 0.00430 D8 3.13984 0.00009 0.00192 0.00226 0.00417 -3.13918 D9 3.11215 0.00049 0.01471 -0.00273 0.01199 3.12414 D10 -0.03288 0.00040 0.01528 -0.00174 0.01355 -0.01934 D11 -1.01504 -0.00008 0.00302 -0.00456 -0.00154 -1.01658 D12 1.02947 -0.00014 0.00159 -0.00348 -0.00190 1.02757 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09708 0.00006 0.00143 -0.00108 0.00036 1.09744 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02947 0.00014 -0.00159 0.00348 0.00190 -1.02757 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09708 -0.00006 -0.00143 0.00108 -0.00036 -1.09744 D19 1.01504 0.00008 -0.00302 0.00456 0.00154 1.01658 D20 -1.12541 -0.00021 0.00585 -0.01368 -0.00783 -1.13324 D21 1.98629 0.00008 0.01869 -0.01753 0.00114 1.98743 D22 3.03583 0.00010 0.00321 -0.00711 -0.00389 3.03193 D23 -0.13566 0.00039 0.01604 -0.01096 0.00508 -0.13058 D24 0.97057 -0.00030 0.00436 -0.01160 -0.00724 0.96333 D25 -2.20091 -0.00002 0.01719 -0.01545 0.00173 -2.19918 D26 0.03288 -0.00040 -0.01528 0.00174 -0.01355 0.01934 D27 -3.11215 -0.00049 -0.01471 0.00273 -0.01199 -3.12414 D28 -3.13984 -0.00009 -0.00192 -0.00226 -0.00417 3.13918 D29 -0.00168 -0.00017 -0.00136 -0.00127 -0.00261 -0.00430 Item Value Threshold Converged? Maximum Force 0.002119 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.014468 0.001800 NO RMS Displacement 0.004984 0.001200 NO Predicted change in Energy=-6.452048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019450 0.031807 0.039141 2 1 0 -0.037075 0.037757 1.114006 3 6 0 1.400442 0.227736 -0.537583 4 1 0 1.837453 1.143819 -0.152716 5 1 0 1.342409 0.317600 -1.616971 6 6 0 2.340178 -0.953698 -0.170139 7 1 0 2.398211 -1.043562 0.909249 8 1 0 1.903167 -1.869781 -0.555006 9 6 0 3.721170 -0.757769 -0.746863 10 1 0 3.777695 -0.763719 -1.821728 11 6 0 4.812732 -0.564607 -0.037889 12 1 0 4.797632 -0.549487 1.036384 13 1 0 5.768273 -0.415097 -0.504206 14 6 0 -1.072112 -0.161355 -0.669833 15 1 0 -2.027653 -0.310865 -0.203516 16 1 0 -1.057012 -0.176475 -1.744106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076367 0.000000 3 C 1.509351 2.197793 0.000000 4 H 2.139747 2.518296 1.085500 0.000000 5 H 2.138833 3.072381 1.084676 1.752640 0.000000 6 C 2.529980 2.878079 1.553675 2.156992 2.169117 7 H 2.751729 2.672413 2.169117 2.495367 3.057658 8 H 2.741795 3.191996 2.156992 3.041043 2.495367 9 C 3.865743 4.268501 2.529980 2.741795 2.751729 10 H 4.268501 4.879894 2.878079 3.191996 2.672413 11 C 4.830859 5.020989 3.538534 3.432811 3.913430 12 H 4.915631 4.870859 3.823918 3.611635 4.441926 13 H 5.791711 6.043654 4.415008 4.243243 4.622052 14 C 1.315851 2.071963 2.506473 3.230551 2.637495 15 H 2.089722 2.412427 3.486191 4.130101 3.708118 16 H 2.093352 3.042199 2.767339 3.557194 2.453059 6 7 8 9 10 6 C 0.000000 7 H 1.084676 0.000000 8 H 1.085500 1.752640 0.000000 9 C 1.509351 2.138833 2.139747 0.000000 10 H 2.197793 3.072381 2.518296 1.076367 0.000000 11 C 2.506473 2.637495 3.230551 1.315851 2.071963 12 H 2.767339 2.453059 3.557194 2.093352 3.042199 13 H 3.486191 3.708118 4.130101 2.089722 2.412427 14 C 3.538534 3.913430 3.432811 4.830859 5.020989 15 H 4.415008 4.622052 4.243243 5.791711 6.043654 16 H 3.823918 4.441926 3.611635 4.915631 4.870859 11 12 13 14 15 11 C 0.000000 12 H 1.074486 0.000000 13 H 1.073715 1.825821 0.000000 14 C 5.932398 6.125008 6.847093 0.000000 15 H 6.847093 6.941096 7.802419 1.073715 0.000000 16 H 6.125008 6.492082 6.941096 1.074486 1.825821 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850860 0.394788 0.393002 2 1 0 -1.907385 0.400738 1.467867 3 6 0 -0.469868 0.590717 -0.183722 4 1 0 -0.032857 1.506800 0.201145 5 1 0 -0.527901 0.680581 -1.263110 6 6 0 0.469868 -0.590717 0.183722 7 1 0 0.527901 -0.680581 1.263110 8 1 0 0.032857 -1.506800 -0.201145 9 6 0 1.850860 -0.394788 -0.393002 10 1 0 1.907385 -0.400738 -1.467867 11 6 0 2.942422 -0.201626 0.315972 12 1 0 2.927322 -0.186506 1.390245 13 1 0 3.897963 -0.052116 -0.150345 14 6 0 -2.942422 0.201626 -0.315972 15 1 0 -3.897963 0.052116 0.150345 16 1 0 -2.927322 0.186506 -1.390245 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8362388 1.3646044 1.3479397 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0890824901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692526220 A.U. after 9 cycles Convg = 0.6430D-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 0.001070935 -0.000065808 -0.000210814 2 1 -0.000184783 0.000064015 0.000414276 3 6 0.000099532 -0.000264374 -0.000388886 4 1 -0.000085627 0.000002851 0.000010018 5 1 -0.000109297 0.000105512 -0.000078438 6 6 -0.000099532 0.000264374 0.000388886 7 1 0.000109297 -0.000105512 0.000078438 8 1 0.000085627 -0.000002851 -0.000010018 9 6 -0.001070935 0.000065808 0.000210814 10 1 0.000184783 -0.000064015 -0.000414276 11 6 0.000491479 0.000134978 -0.000445259 12 1 -0.000028043 -0.000111851 0.000051501 13 1 -0.000019439 -0.000006817 0.000437919 14 6 -0.000491479 -0.000134978 0.000445259 15 1 0.000019439 0.000006817 -0.000437919 16 1 0.000028043 0.000111851 -0.000051501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070935 RMS 0.000312211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000552183 RMS 0.000203953 Search for a local minimum. Step number 35 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 Trust test= 1.04D+00 RLast= 3.75D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00212 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00238 0.02371 0.03459 0.04090 0.04222 Eigenvalues --- 0.04512 0.05360 0.05373 0.08959 0.10035 Eigenvalues --- 0.11099 0.12622 0.13127 0.15426 0.15998 Eigenvalues --- 0.16000 0.16000 0.18181 0.18395 0.21956 Eigenvalues --- 0.22001 0.24666 0.28519 0.28519 0.28767 Eigenvalues --- 0.32607 0.34488 0.36728 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37548 0.37735 Eigenvalues --- 0.41407 0.685481000.000001000.000001000.00000 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=-1.38966291D-05. Quartic linear search produced a step of 0.04603. Iteration 1 RMS(Cart)= 0.00553357 RMS(Int)= 0.00001268 Iteration 2 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03404 0.00042 -0.00009 0.00095 0.00086 2.03490 R2 2.85226 -0.00034 0.00005 -0.00049 -0.00044 2.85182 R3 2.48660 0.00039 -0.00012 0.00053 0.00041 2.48701 R4 2.05130 -0.00003 0.00005 0.00002 0.00008 2.05137 R5 2.04974 0.00009 -0.00007 0.00018 0.00011 2.04985 R6 2.93602 -0.00027 -0.00013 -0.00106 -0.00118 2.93484 R7 2.04974 0.00009 -0.00007 0.00018 0.00011 2.04985 R8 2.05130 -0.00003 0.00005 0.00002 0.00008 2.05137 R9 2.85226 -0.00034 0.00005 -0.00049 -0.00044 2.85182 R10 2.03404 0.00042 -0.00009 0.00095 0.00086 2.03490 R11 2.48660 0.00039 -0.00012 0.00053 0.00041 2.48701 R12 2.03048 0.00005 -0.00004 0.00020 0.00015 2.03064 R13 2.02903 -0.00021 -0.00024 -0.00048 -0.00072 2.02831 R14 2.02903 -0.00021 -0.00024 -0.00048 -0.00072 2.02831 R15 2.03048 0.00005 -0.00004 0.00020 0.00015 2.03064 A1 2.01407 0.00033 -0.00001 0.00109 0.00108 2.01515 A2 2.08897 0.00002 -0.00012 0.00013 0.00001 2.08898 A3 2.17996 -0.00035 0.00014 -0.00119 -0.00105 2.17891 A4 1.92030 0.00002 0.00008 -0.00088 -0.00080 1.91950 A5 1.91988 0.00000 0.00003 -0.00028 -0.00025 1.91963 A6 1.94371 -0.00025 0.00001 -0.00026 -0.00025 1.94346 A7 1.88015 -0.00005 0.00007 -0.00013 -0.00006 1.88010 A8 1.89060 0.00007 -0.00003 -0.00030 -0.00032 1.89027 A9 1.90785 0.00022 -0.00016 0.00187 0.00170 1.90955 A10 1.90785 0.00022 -0.00016 0.00187 0.00170 1.90955 A11 1.89060 0.00007 -0.00003 -0.00030 -0.00032 1.89027 A12 1.94371 -0.00025 0.00001 -0.00026 -0.00025 1.94346 A13 1.88015 -0.00005 0.00007 -0.00013 -0.00006 1.88010 A14 1.91988 0.00000 0.00003 -0.00028 -0.00025 1.91963 A15 1.92030 0.00002 0.00008 -0.00088 -0.00080 1.91950 A16 2.01407 0.00033 -0.00001 0.00109 0.00108 2.01515 A17 2.17996 -0.00035 0.00014 -0.00119 -0.00105 2.17891 A18 2.08897 0.00002 -0.00012 0.00013 0.00001 2.08898 A19 2.12833 -0.00032 -0.00021 -0.00154 -0.00174 2.12659 A20 2.12315 0.00055 0.00038 0.00267 0.00306 2.12620 A21 2.03171 -0.00023 -0.00018 -0.00114 -0.00131 2.03039 A22 2.12315 0.00055 0.00038 0.00267 0.00306 2.12620 A23 2.12833 -0.00032 -0.00021 -0.00154 -0.00174 2.12659 A24 2.03171 -0.00023 -0.00018 -0.00114 -0.00131 2.03039 D1 -0.96333 0.00000 0.00033 -0.00874 -0.00840 -0.97174 D2 -3.03193 0.00006 0.00018 -0.00787 -0.00769 -3.03962 D3 1.13324 -0.00006 0.00036 -0.00986 -0.00950 1.12374 D4 2.19918 -0.00005 -0.00008 -0.01039 -0.01047 2.18870 D5 0.13058 0.00000 -0.00023 -0.00953 -0.00976 0.12082 D6 -1.98743 -0.00011 -0.00005 -0.01152 -0.01157 -1.99901 D7 0.00430 -0.00002 0.00012 -0.00081 -0.00069 0.00361 D8 -3.13918 -0.00012 0.00019 -0.00201 -0.00181 -3.14099 D9 3.12414 0.00004 0.00055 0.00092 0.00147 3.12561 D10 -0.01934 -0.00006 0.00062 -0.00027 0.00035 -0.01899 D11 -1.01658 -0.00001 -0.00007 0.00074 0.00067 -1.01591 D12 1.02757 0.00008 -0.00009 0.00145 0.00136 1.02894 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09744 -0.00010 0.00002 -0.00071 -0.00069 1.09675 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02757 -0.00008 0.00009 -0.00145 -0.00136 -1.02894 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09744 0.00010 -0.00002 0.00071 0.00069 -1.09675 D19 1.01658 0.00001 0.00007 -0.00074 -0.00067 1.01591 D20 -1.13324 0.00006 -0.00036 0.00986 0.00950 -1.12374 D21 1.98743 0.00011 0.00005 0.01152 0.01157 1.99901 D22 3.03193 -0.00006 -0.00018 0.00787 0.00769 3.03962 D23 -0.13058 0.00000 0.00023 0.00953 0.00976 -0.12082 D24 0.96333 0.00000 -0.00033 0.00874 0.00840 0.97174 D25 -2.19918 0.00005 0.00008 0.01039 0.01047 -2.18870 D26 0.01934 0.00006 -0.00062 0.00027 -0.00035 0.01899 D27 -3.12414 -0.00004 -0.00055 -0.00092 -0.00147 -3.12561 D28 3.13918 0.00012 -0.00019 0.00201 0.00181 3.14099 D29 -0.00430 0.00002 -0.00012 0.00081 0.00069 -0.00361 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.014317 0.001800 NO RMS Displacement 0.005534 0.001200 NO Predicted change in Energy=-7.086401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019280 0.028327 0.038992 2 1 0 -0.035871 0.030601 1.114398 3 6 0 1.398826 0.225193 -0.540256 4 1 0 1.833291 1.144243 -0.159486 5 1 0 1.338851 0.310868 -1.619938 6 6 0 2.341794 -0.951155 -0.167466 7 1 0 2.401769 -1.036830 0.912216 8 1 0 1.907329 -1.870205 -0.548236 9 6 0 3.721340 -0.754289 -0.746714 10 1 0 3.776491 -0.756563 -1.822120 11 6 0 4.814485 -0.566462 -0.038340 12 1 0 4.799211 -0.557063 1.036077 13 1 0 5.770776 -0.416944 -0.502236 14 6 0 -1.073865 -0.159500 -0.669382 15 1 0 -2.030156 -0.309018 -0.205486 16 1 0 -1.058591 -0.168899 -1.743799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076821 0.000000 3 C 1.509116 2.198659 0.000000 4 H 2.138995 2.521258 1.085540 0.000000 5 H 2.138492 3.073273 1.084736 1.752685 0.000000 6 C 2.529048 2.874076 1.553048 2.156231 2.169855 7 H 2.751969 2.668777 2.169855 2.495754 3.059067 8 H 2.741165 3.186446 2.156231 3.040312 2.495754 9 C 3.864592 4.265727 2.529048 2.741165 2.751969 10 H 4.265727 4.876152 2.874076 3.186446 2.668777 11 C 4.832572 5.021080 3.541944 3.439289 3.918060 12 H 4.917784 4.871293 3.828756 3.622222 4.447675 13 H 5.794040 6.044084 4.419020 4.249538 4.628275 14 C 1.316069 2.072544 2.505766 3.226653 2.635527 15 H 2.091353 2.415493 3.486455 4.127990 3.706096 16 H 2.092618 3.042211 2.764548 3.549277 2.448111 6 7 8 9 10 6 C 0.000000 7 H 1.084736 0.000000 8 H 1.085540 1.752685 0.000000 9 C 1.509116 2.138492 2.138995 0.000000 10 H 2.198659 3.073273 2.521258 1.076821 0.000000 11 C 2.505766 2.635527 3.226653 1.316069 2.072544 12 H 2.764548 2.448111 3.549277 2.092618 3.042211 13 H 3.486455 3.706096 4.127990 2.091353 2.415493 14 C 3.541944 3.918060 3.439289 4.832572 5.021080 15 H 4.419020 4.628275 4.249538 5.794040 6.044084 16 H 3.828756 4.447675 3.622222 4.917784 4.871293 11 12 13 14 15 11 C 0.000000 12 H 1.074567 0.000000 13 H 1.073335 1.824823 0.000000 14 C 5.936034 6.128595 6.851520 0.000000 15 H 6.851520 6.945737 7.807321 1.073335 0.000000 16 H 6.128595 6.495555 6.945737 1.074567 1.824823 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851030 0.391308 0.392853 2 1 0 -1.906181 0.393582 1.468259 3 6 0 -0.471484 0.588174 -0.186395 4 1 0 -0.037019 1.507224 0.194375 5 1 0 -0.531459 0.673849 -1.266077 6 6 0 0.471484 -0.588174 0.186395 7 1 0 0.531459 -0.673849 1.266077 8 1 0 0.037019 -1.507224 -0.194375 9 6 0 1.851030 -0.391308 -0.392853 10 1 0 1.906181 -0.393582 -1.468259 11 6 0 2.944175 -0.203481 0.315521 12 1 0 2.928901 -0.194082 1.389938 13 1 0 3.900466 -0.053963 -0.148375 14 6 0 -2.944175 0.203481 -0.315521 15 1 0 -3.900466 0.053963 0.148375 16 1 0 -2.928901 0.194082 -1.389938 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8955069 1.3637407 1.3466392 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0858755202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692534640 A.U. after 9 cycles Convg = 0.5202D-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 0.000341926 -0.000021146 -0.000029457 2 1 -0.000073161 0.000022996 0.000083577 3 6 0.000012245 0.000015875 0.000052685 4 1 -0.000059586 0.000050261 -0.000025705 5 1 -0.000009519 -0.000012385 -0.000012183 6 6 -0.000012245 -0.000015875 -0.000052685 7 1 0.000009519 0.000012385 0.000012183 8 1 0.000059586 -0.000050261 0.000025705 9 6 -0.000341926 0.000021146 0.000029457 10 1 0.000073161 -0.000022996 -0.000083577 11 6 0.000020111 0.000019207 -0.000074865 12 1 0.000001534 -0.000031860 0.000050878 13 1 0.000067912 0.000013375 0.000055658 14 6 -0.000020111 -0.000019207 0.000074865 15 1 -0.000067912 -0.000013375 -0.000055658 16 1 -0.000001534 0.000031860 -0.000050878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341926 RMS 0.000081464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155355 RMS 0.000058049 Search for a local minimum. Step number 36 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 Trust test= 1.19D+00 RLast= 3.44D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.02362 0.03443 0.04090 0.04308 Eigenvalues --- 0.04548 0.05371 0.05382 0.08960 0.09903 Eigenvalues --- 0.11096 0.12621 0.13649 0.14499 0.15998 Eigenvalues --- 0.16000 0.16000 0.17191 0.18257 0.21956 Eigenvalues --- 0.22000 0.24583 0.28519 0.28519 0.29191 Eigenvalues --- 0.30925 0.34058 0.36850 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37625 0.37898 Eigenvalues --- 0.40962 0.680281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.30328009D-07. Quartic linear search produced a step of 0.23353. Iteration 1 RMS(Cart)= 0.00144953 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 0.00009 0.00020 0.00001 0.00021 2.03511 R2 2.85182 -0.00016 -0.00010 -0.00036 -0.00047 2.85135 R3 2.48701 0.00009 0.00010 0.00002 0.00012 2.48713 R4 2.05137 0.00001 0.00002 -0.00002 -0.00001 2.05137 R5 2.04985 0.00001 0.00003 0.00001 0.00003 2.04989 R6 2.93484 -0.00004 -0.00028 0.00005 -0.00023 2.93460 R7 2.04985 0.00001 0.00003 0.00001 0.00003 2.04989 R8 2.05137 0.00001 0.00002 -0.00002 -0.00001 2.05137 R9 2.85182 -0.00016 -0.00010 -0.00036 -0.00047 2.85135 R10 2.03490 0.00009 0.00020 0.00001 0.00021 2.03511 R11 2.48701 0.00009 0.00010 0.00002 0.00012 2.48713 R12 2.03064 0.00005 0.00004 0.00014 0.00018 2.03082 R13 2.02831 0.00004 -0.00017 0.00025 0.00008 2.02839 R14 2.02831 0.00004 -0.00017 0.00025 0.00008 2.02839 R15 2.03064 0.00005 0.00004 0.00014 0.00018 2.03082 A1 2.01515 0.00013 0.00025 0.00053 0.00078 2.01593 A2 2.08898 -0.00001 0.00000 -0.00018 -0.00018 2.08880 A3 2.17891 -0.00012 -0.00025 -0.00034 -0.00059 2.17832 A4 1.91950 -0.00002 -0.00019 0.00011 -0.00007 1.91942 A5 1.91963 0.00002 -0.00006 -0.00032 -0.00038 1.91926 A6 1.94346 -0.00007 -0.00006 -0.00007 -0.00013 1.94333 A7 1.88010 -0.00002 -0.00001 -0.00005 -0.00006 1.88004 A8 1.89027 0.00009 -0.00008 0.00097 0.00090 1.89117 A9 1.90955 0.00000 0.00040 -0.00063 -0.00024 1.90932 A10 1.90955 0.00000 0.00040 -0.00063 -0.00024 1.90932 A11 1.89027 0.00009 -0.00008 0.00097 0.00090 1.89117 A12 1.94346 -0.00007 -0.00006 -0.00007 -0.00013 1.94333 A13 1.88010 -0.00002 -0.00001 -0.00005 -0.00006 1.88004 A14 1.91963 0.00002 -0.00006 -0.00032 -0.00038 1.91926 A15 1.91950 -0.00002 -0.00019 0.00011 -0.00007 1.91942 A16 2.01515 0.00013 0.00025 0.00053 0.00078 2.01593 A17 2.17891 -0.00012 -0.00025 -0.00034 -0.00059 2.17832 A18 2.08898 -0.00001 0.00000 -0.00018 -0.00018 2.08880 A19 2.12659 -0.00006 -0.00041 0.00006 -0.00035 2.12624 A20 2.12620 0.00011 0.00071 0.00017 0.00088 2.12708 A21 2.03039 -0.00005 -0.00031 -0.00023 -0.00054 2.02986 A22 2.12620 0.00011 0.00071 0.00017 0.00088 2.12708 A23 2.12659 -0.00006 -0.00041 0.00006 -0.00035 2.12624 A24 2.03039 -0.00005 -0.00031 -0.00023 -0.00054 2.02986 D1 -0.97174 -0.00002 -0.00196 -0.00053 -0.00249 -0.97423 D2 -3.03962 0.00000 -0.00180 -0.00035 -0.00214 -3.04176 D3 1.12374 0.00003 -0.00222 0.00072 -0.00150 1.12224 D4 2.18870 -0.00004 -0.00245 -0.00077 -0.00321 2.18549 D5 0.12082 -0.00002 -0.00228 -0.00058 -0.00286 0.11795 D6 -1.99901 0.00002 -0.00270 0.00048 -0.00222 -2.00123 D7 0.00361 -0.00001 -0.00016 0.00002 -0.00015 0.00346 D8 -3.14099 -0.00004 -0.00042 -0.00042 -0.00085 3.14135 D9 3.12561 0.00001 0.00034 0.00027 0.00061 3.12622 D10 -0.01899 -0.00002 0.00008 -0.00017 -0.00009 -0.01908 D11 -1.01591 -0.00002 0.00016 -0.00088 -0.00072 -1.01663 D12 1.02894 0.00001 0.00032 -0.00073 -0.00041 1.02852 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.09675 -0.00003 -0.00016 -0.00014 -0.00030 1.09645 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02894 -0.00001 -0.00032 0.00073 0.00041 -1.02852 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09675 0.00003 0.00016 0.00014 0.00030 -1.09645 D19 1.01591 0.00002 -0.00016 0.00088 0.00072 1.01663 D20 -1.12374 -0.00003 0.00222 -0.00072 0.00150 -1.12224 D21 1.99901 -0.00002 0.00270 -0.00048 0.00222 2.00123 D22 3.03962 0.00000 0.00180 0.00035 0.00214 3.04176 D23 -0.12082 0.00002 0.00228 0.00058 0.00286 -0.11795 D24 0.97174 0.00002 0.00196 0.00053 0.00249 0.97423 D25 -2.18870 0.00004 0.00245 0.00077 0.00321 -2.18549 D26 0.01899 0.00002 -0.00008 0.00017 0.00009 0.01908 D27 -3.12561 -0.00001 -0.00034 -0.00027 -0.00061 -3.12622 D28 3.14099 0.00004 0.00042 0.00042 0.00085 -3.14135 D29 -0.00361 0.00001 0.00016 -0.00002 0.00015 -0.00346 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003774 0.001800 NO RMS Displacement 0.001450 0.001200 NO Predicted change in Energy=-7.284028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019536 0.027492 0.039338 2 1 0 -0.035794 0.028958 1.114847 3 6 0 1.398494 0.224759 -0.540530 4 1 0 1.832076 1.144878 -0.161351 5 1 0 1.337684 0.308910 -1.620303 6 6 0 2.342126 -0.950721 -0.167192 7 1 0 2.402936 -1.034872 0.912581 8 1 0 1.908544 -1.870840 -0.546371 9 6 0 3.721084 -0.753454 -0.747060 10 1 0 3.776414 -0.754920 -1.822569 11 6 0 4.814406 -0.566835 -0.038527 12 1 0 4.798910 -0.559060 1.035996 13 1 0 5.771203 -0.417349 -0.501493 14 6 0 -1.073786 -0.159127 -0.669196 15 1 0 -2.030583 -0.308613 -0.206229 16 1 0 -1.058290 -0.166902 -1.743718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076932 0.000000 3 C 1.508869 2.199044 0.000000 4 H 2.138721 2.522479 1.085536 0.000000 5 H 2.138017 3.073412 1.084753 1.752658 0.000000 6 C 2.528632 2.873656 1.552925 2.156785 2.169587 7 H 2.751684 2.668343 2.169587 2.496101 3.058761 8 H 2.741363 3.185801 2.156785 3.041159 2.496101 9 C 3.863904 4.265325 2.528632 2.741363 2.751684 10 H 4.265325 4.876045 2.873656 3.185801 2.668343 11 C 4.832191 5.020925 3.542187 3.440834 3.918743 12 H 4.917294 4.870970 3.829182 3.624796 4.448526 13 H 5.794140 6.044251 4.419775 4.251232 4.629826 14 C 1.316131 2.072585 2.505213 3.225271 2.634170 15 H 2.091951 2.416274 3.486376 4.127322 3.704884 16 H 2.092555 3.042245 2.763485 3.546671 2.445878 6 7 8 9 10 6 C 0.000000 7 H 1.084753 0.000000 8 H 1.085536 1.752658 0.000000 9 C 1.508869 2.138017 2.138721 0.000000 10 H 2.199044 3.073412 2.522479 1.076932 0.000000 11 C 2.505213 2.634170 3.225271 1.316131 2.072585 12 H 2.763485 2.445878 3.546671 2.092555 3.042245 13 H 3.486376 3.704884 4.127322 2.091951 2.416274 14 C 3.542187 3.918743 3.440834 4.832191 5.020925 15 H 4.419775 4.629826 4.251232 5.794140 6.044251 16 H 3.829182 4.448526 3.624796 4.917294 4.870970 11 12 13 14 15 11 C 0.000000 12 H 1.074662 0.000000 13 H 1.073380 1.824639 0.000000 14 C 5.935889 6.128310 6.851911 0.000000 15 H 6.851911 6.946066 7.808129 1.073380 0.000000 16 H 6.128310 6.495182 6.946066 1.074662 1.824639 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850774 0.390473 0.393199 2 1 0 -1.906104 0.391939 1.468708 3 6 0 -0.471816 0.587740 -0.186669 4 1 0 -0.038234 1.507859 0.192510 5 1 0 -0.532626 0.671891 -1.266442 6 6 0 0.471816 -0.587740 0.186669 7 1 0 0.532626 -0.671891 1.266442 8 1 0 0.038234 -1.507859 -0.192510 9 6 0 1.850774 -0.390473 -0.393199 10 1 0 1.906104 -0.391939 -1.468708 11 6 0 2.944096 -0.203854 0.315334 12 1 0 2.928600 -0.196079 1.389857 13 1 0 3.900893 -0.054368 -0.147632 14 6 0 -2.944096 0.203854 -0.315334 15 1 0 -3.900893 0.054368 0.147632 16 1 0 -2.928600 0.196079 -1.389857 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9040028 1.3639115 1.3466949 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0963513564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692535261 A.U. after 8 cycles Convg = 0.5740D-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 0.000004459 -0.000002655 0.000015450 2 1 -0.000005980 0.000006675 0.000002659 3 6 -0.000028447 -0.000064266 -0.000043161 4 1 0.000026216 -0.000008577 0.000009958 5 1 0.000000062 0.000017739 -0.000007321 6 6 0.000028447 0.000064266 0.000043161 7 1 -0.000000062 -0.000017739 0.000007321 8 1 -0.000026216 0.000008577 -0.000009958 9 6 -0.000004459 0.000002655 -0.000015450 10 1 0.000005980 -0.000006675 -0.000002659 11 6 0.000036466 -0.000019782 0.000023930 12 1 -0.000008293 0.000000208 -0.000004408 13 1 -0.000009594 0.000015697 -0.000011057 14 6 -0.000036466 0.000019782 -0.000023930 15 1 0.000009594 -0.000015697 0.000011057 16 1 0.000008293 -0.000000208 0.000004408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064266 RMS 0.000021628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033195 RMS 0.000011600 Search for a local minimum. Step number 37 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 Trust test= 8.53D-01 RLast= 9.16D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.02355 0.03389 0.04091 0.04522 Eigenvalues --- 0.04848 0.05370 0.05373 0.08960 0.10121 Eigenvalues --- 0.11136 0.12620 0.13236 0.15088 0.15998 Eigenvalues --- 0.16000 0.16000 0.16820 0.18248 0.21955 Eigenvalues --- 0.22000 0.24649 0.28519 0.28519 0.29081 Eigenvalues --- 0.31108 0.33996 0.36704 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37656 0.37774 Eigenvalues --- 0.40932 0.676241000.000001000.000001000.00000 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=-5.22571190D-08. Quartic linear search produced a step of -0.12803. Iteration 1 RMS(Cart)= 0.00011227 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03511 0.00000 -0.00003 0.00005 0.00002 2.03513 R2 2.85135 0.00002 0.00006 -0.00002 0.00004 2.85139 R3 2.48713 0.00002 -0.00001 0.00006 0.00004 2.48717 R4 2.05137 0.00001 0.00000 0.00005 0.00005 2.05142 R5 2.04989 0.00001 0.00000 0.00000 0.00000 2.04989 R6 2.93460 -0.00001 0.00003 -0.00007 -0.00004 2.93456 R7 2.04989 0.00001 0.00000 0.00000 0.00000 2.04989 R8 2.05137 0.00001 0.00000 0.00005 0.00005 2.05142 R9 2.85135 0.00002 0.00006 -0.00002 0.00004 2.85139 R10 2.03511 0.00000 -0.00003 0.00005 0.00002 2.03513 R11 2.48713 0.00002 -0.00001 0.00006 0.00004 2.48717 R12 2.03082 0.00000 -0.00002 0.00000 -0.00002 2.03080 R13 2.02839 0.00000 -0.00001 -0.00001 -0.00002 2.02838 R14 2.02839 0.00000 -0.00001 -0.00001 -0.00002 2.02838 R15 2.03082 0.00000 -0.00002 0.00000 -0.00002 2.03080 A1 2.01593 0.00000 -0.00010 0.00006 -0.00004 2.01588 A2 2.08880 -0.00001 0.00002 -0.00002 0.00001 2.08881 A3 2.17832 0.00001 0.00008 -0.00004 0.00004 2.17836 A4 1.91942 0.00001 0.00001 0.00000 0.00001 1.91943 A5 1.91926 -0.00001 0.00005 0.00001 0.00006 1.91932 A6 1.94333 0.00001 0.00002 0.00004 0.00005 1.94338 A7 1.88004 0.00000 0.00001 -0.00005 -0.00004 1.88000 A8 1.89117 -0.00003 -0.00011 -0.00015 -0.00026 1.89090 A9 1.90932 0.00001 0.00003 0.00014 0.00017 1.90949 A10 1.90932 0.00001 0.00003 0.00014 0.00017 1.90949 A11 1.89117 -0.00003 -0.00011 -0.00015 -0.00026 1.89090 A12 1.94333 0.00001 0.00002 0.00004 0.00005 1.94338 A13 1.88004 0.00000 0.00001 -0.00005 -0.00004 1.88000 A14 1.91926 -0.00001 0.00005 0.00001 0.00006 1.91932 A15 1.91942 0.00001 0.00001 0.00000 0.00001 1.91943 A16 2.01593 0.00000 -0.00010 0.00006 -0.00004 2.01588 A17 2.17832 0.00001 0.00008 -0.00004 0.00004 2.17836 A18 2.08880 -0.00001 0.00002 -0.00002 0.00001 2.08881 A19 2.12624 0.00000 0.00004 -0.00013 -0.00008 2.12616 A20 2.12708 -0.00001 -0.00011 0.00006 -0.00005 2.12703 A21 2.02986 0.00001 0.00007 0.00006 0.00013 2.02999 A22 2.12708 -0.00001 -0.00011 0.00006 -0.00005 2.12703 A23 2.12624 0.00000 0.00004 -0.00013 -0.00008 2.12616 A24 2.02986 0.00001 0.00007 0.00006 0.00013 2.02999 D1 -0.97423 0.00001 0.00032 -0.00015 0.00017 -0.97406 D2 -3.04176 0.00001 0.00027 -0.00010 0.00017 -3.04159 D3 1.12224 -0.00002 0.00019 -0.00032 -0.00013 1.12211 D4 2.18549 0.00001 0.00041 -0.00026 0.00015 2.18565 D5 0.11795 0.00001 0.00037 -0.00021 0.00016 0.11811 D6 -2.00123 -0.00002 0.00028 -0.00042 -0.00014 -2.00137 D7 0.00346 -0.00001 0.00002 -0.00037 -0.00035 0.00311 D8 3.14135 0.00000 0.00011 -0.00013 -0.00002 3.14133 D9 3.12622 -0.00001 -0.00008 -0.00026 -0.00034 3.12589 D10 -0.01908 0.00000 0.00001 -0.00002 -0.00001 -0.01908 D11 -1.01663 0.00001 0.00009 0.00014 0.00023 -1.01639 D12 1.02852 0.00000 0.00005 0.00008 0.00013 1.02865 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09645 0.00001 0.00004 0.00006 0.00010 1.09655 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02852 0.00000 -0.00005 -0.00008 -0.00013 -1.02865 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09645 -0.00001 -0.00004 -0.00006 -0.00010 -1.09655 D19 1.01663 -0.00001 -0.00009 -0.00014 -0.00023 1.01639 D20 -1.12224 0.00002 -0.00019 0.00032 0.00013 -1.12211 D21 2.00123 0.00002 -0.00028 0.00042 0.00014 2.00137 D22 3.04176 -0.00001 -0.00027 0.00010 -0.00017 3.04159 D23 -0.11795 -0.00001 -0.00037 0.00021 -0.00016 -0.11811 D24 0.97423 -0.00001 -0.00032 0.00015 -0.00017 0.97406 D25 -2.18549 -0.00001 -0.00041 0.00026 -0.00015 -2.18565 D26 0.01908 0.00000 -0.00001 0.00002 0.00001 0.01908 D27 -3.12622 0.00001 0.00008 0.00026 0.00034 -3.12589 D28 -3.14135 0.00000 -0.00011 0.00013 0.00002 -3.14133 D29 -0.00346 0.00001 -0.00002 0.00037 0.00035 -0.00311 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-3.982145D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0855 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5529 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5089 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0747 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5041 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6794 -DE/DX = 0.0 ! ! A3 A(3,1,14) 124.8085 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.9747 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9654 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.3447 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.7181 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.3559 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.3957 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.3957 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.3559 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.3447 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.7181 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.9654 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.9747 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5041 -DE/DX = 0.0 ! ! A17 A(6,9,11) 124.8085 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6794 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8248 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8727 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3022 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.8727 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.8248 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3022 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -55.8191 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -174.2803 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 64.2994 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 125.2195 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) 6.7583 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) -114.662 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) 0.1984 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) 179.986 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 179.1194 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) -1.093 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -58.2483 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 58.9299 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 62.8218 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 180.0 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) -58.9299 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -62.8218 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 58.2483 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -64.2994 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) 114.662 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 174.2803 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) -6.7583 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 55.8191 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) -125.2195 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) 1.093 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) -179.1194 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.986 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.1984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019536 0.027492 0.039338 2 1 0 -0.035794 0.028958 1.114847 3 6 0 1.398494 0.224759 -0.540530 4 1 0 1.832076 1.144878 -0.161351 5 1 0 1.337684 0.308910 -1.620303 6 6 0 2.342126 -0.950721 -0.167192 7 1 0 2.402936 -1.034872 0.912581 8 1 0 1.908544 -1.870840 -0.546371 9 6 0 3.721084 -0.753454 -0.747060 10 1 0 3.776414 -0.754920 -1.822569 11 6 0 4.814406 -0.566835 -0.038527 12 1 0 4.798910 -0.559060 1.035996 13 1 0 5.771203 -0.417349 -0.501493 14 6 0 -1.073786 -0.159127 -0.669196 15 1 0 -2.030583 -0.308613 -0.206229 16 1 0 -1.058290 -0.166902 -1.743718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076932 0.000000 3 C 1.508869 2.199044 0.000000 4 H 2.138721 2.522479 1.085536 0.000000 5 H 2.138017 3.073412 1.084753 1.752658 0.000000 6 C 2.528632 2.873656 1.552925 2.156785 2.169587 7 H 2.751684 2.668343 2.169587 2.496101 3.058761 8 H 2.741363 3.185801 2.156785 3.041159 2.496101 9 C 3.863904 4.265325 2.528632 2.741363 2.751684 10 H 4.265325 4.876045 2.873656 3.185801 2.668343 11 C 4.832191 5.020925 3.542187 3.440834 3.918743 12 H 4.917294 4.870970 3.829182 3.624796 4.448526 13 H 5.794140 6.044251 4.419775 4.251232 4.629826 14 C 1.316131 2.072585 2.505213 3.225271 2.634170 15 H 2.091951 2.416274 3.486376 4.127322 3.704884 16 H 2.092555 3.042245 2.763485 3.546671 2.445878 6 7 8 9 10 6 C 0.000000 7 H 1.084753 0.000000 8 H 1.085536 1.752658 0.000000 9 C 1.508869 2.138017 2.138721 0.000000 10 H 2.199044 3.073412 2.522479 1.076932 0.000000 11 C 2.505213 2.634170 3.225271 1.316131 2.072585 12 H 2.763485 2.445878 3.546671 2.092555 3.042245 13 H 3.486376 3.704884 4.127322 2.091951 2.416274 14 C 3.542187 3.918743 3.440834 4.832191 5.020925 15 H 4.419775 4.629826 4.251232 5.794140 6.044251 16 H 3.829182 4.448526 3.624796 4.917294 4.870970 11 12 13 14 15 11 C 0.000000 12 H 1.074662 0.000000 13 H 1.073380 1.824639 0.000000 14 C 5.935889 6.128310 6.851911 0.000000 15 H 6.851911 6.946066 7.808129 1.073380 0.000000 16 H 6.128310 6.495182 6.946066 1.074662 1.824639 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850774 0.390473 0.393199 2 1 0 -1.906104 0.391939 1.468708 3 6 0 -0.471816 0.587740 -0.186669 4 1 0 -0.038234 1.507859 0.192510 5 1 0 -0.532626 0.671891 -1.266442 6 6 0 0.471816 -0.587740 0.186669 7 1 0 0.532626 -0.671891 1.266442 8 1 0 0.038234 -1.507859 -0.192510 9 6 0 1.850774 -0.390473 -0.393199 10 1 0 1.906104 -0.391939 -1.468708 11 6 0 2.944096 -0.203854 0.315334 12 1 0 2.928600 -0.196079 1.389857 13 1 0 3.900893 -0.054368 -0.147632 14 6 0 -2.944096 0.203854 -0.315334 15 1 0 -3.900893 0.054368 0.147632 16 1 0 -2.928600 0.196079 -1.389857 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9040028 1.3639115 1.3466949 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16818 -11.16797 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05403 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65915 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49667 -0.48256 Alpha occ. eigenvalues -- -0.46365 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18371 0.19660 0.28203 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33426 0.34210 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37828 0.39230 0.43782 0.51320 0.53021 Alpha virt. eigenvalues -- 0.60385 0.60435 0.85538 0.90361 0.92871 Alpha virt. eigenvalues -- 0.94062 0.98694 0.99997 1.01559 1.01846 Alpha virt. eigenvalues -- 1.09464 1.10506 1.11894 1.12371 1.12455 Alpha virt. eigenvalues -- 1.19321 1.21502 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36849 1.39496 1.39601 1.42243 Alpha virt. eigenvalues -- 1.43030 1.46180 1.62114 1.66275 1.72138 Alpha virt. eigenvalues -- 1.76260 1.81092 1.98568 2.16367 2.22786 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268858 0.398236 0.273818 -0.045513 -0.049643 -0.082172 2 H 0.398236 0.459312 -0.040155 -0.000552 0.002212 -0.000139 3 C 0.273818 -0.040155 5.462919 0.382669 0.391642 0.234623 4 H -0.045513 -0.000552 0.382669 0.500920 -0.022572 -0.049089 5 H -0.049643 0.002212 0.391642 -0.022572 0.499306 -0.043518 6 C -0.082172 -0.000139 0.234623 -0.049089 -0.043518 5.462919 7 H -0.000106 0.001404 -0.043518 -0.001044 0.002815 0.391642 8 H 0.000961 0.000209 -0.049089 0.003363 -0.001044 0.382669 9 C 0.004460 -0.000032 -0.082172 0.000961 -0.000106 0.273818 10 H -0.000032 0.000000 -0.000139 0.000209 0.001404 -0.040155 11 C -0.000055 0.000002 0.000764 0.000917 0.000182 -0.080096 12 H -0.000001 0.000000 0.000056 0.000062 0.000003 -0.001951 13 H 0.000001 0.000000 -0.000070 -0.000010 0.000000 0.002628 14 C 0.544588 -0.040979 -0.080096 0.000949 0.001784 0.000764 15 H -0.051132 -0.002115 0.002628 -0.000059 0.000055 -0.000070 16 H -0.054804 0.002310 -0.001951 0.000058 0.002263 0.000056 7 8 9 10 11 12 1 C -0.000106 0.000961 0.004460 -0.000032 -0.000055 -0.000001 2 H 0.001404 0.000209 -0.000032 0.000000 0.000002 0.000000 3 C -0.043518 -0.049089 -0.082172 -0.000139 0.000764 0.000056 4 H -0.001044 0.003363 0.000961 0.000209 0.000917 0.000062 5 H 0.002815 -0.001044 -0.000106 0.001404 0.000182 0.000003 6 C 0.391642 0.382669 0.273818 -0.040155 -0.080096 -0.001951 7 H 0.499306 -0.022572 -0.049643 0.002212 0.001784 0.002263 8 H -0.022572 0.500920 -0.045513 -0.000552 0.000949 0.000058 9 C -0.049643 -0.045513 5.268858 0.398236 0.544588 -0.054804 10 H 0.002212 -0.000552 0.398236 0.459312 -0.040979 0.002310 11 C 0.001784 0.000949 0.544588 -0.040979 5.195531 0.399800 12 H 0.002263 0.000058 -0.054804 0.002310 0.399800 0.469549 13 H 0.000055 -0.000059 -0.051132 -0.002115 0.396006 -0.021676 14 C 0.000182 0.000917 -0.000055 0.000002 0.000000 0.000000 15 H 0.000000 -0.000010 0.000001 0.000000 0.000000 0.000000 16 H 0.000003 0.000062 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000001 0.544588 -0.051132 -0.054804 2 H 0.000000 -0.040979 -0.002115 0.002310 3 C -0.000070 -0.080096 0.002628 -0.001951 4 H -0.000010 0.000949 -0.000059 0.000058 5 H 0.000000 0.001784 0.000055 0.002263 6 C 0.002628 0.000764 -0.000070 0.000056 7 H 0.000055 0.000182 0.000000 0.000003 8 H -0.000059 0.000917 -0.000010 0.000062 9 C -0.051132 -0.000055 0.000001 -0.000001 10 H -0.002115 0.000002 0.000000 0.000000 11 C 0.396006 0.000000 0.000000 0.000000 12 H -0.021676 0.000000 0.000000 0.000000 13 H 0.466156 0.000000 0.000000 0.000000 14 C 0.000000 5.195531 0.396006 0.399800 15 H 0.000000 0.396006 0.466156 -0.021676 16 H 0.000000 0.399800 -0.021676 0.469549 Mulliken atomic charges: 1 1 C -0.207463 2 H 0.220289 3 C -0.451928 4 H 0.228732 5 H 0.215216 6 C -0.451928 7 H 0.215216 8 H 0.228732 9 C -0.207463 10 H 0.220289 11 C -0.419393 12 H 0.204331 13 H 0.210216 14 C -0.419393 15 H 0.210216 16 H 0.204331 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012826 2 H 0.000000 3 C -0.007980 4 H 0.000000 5 H 0.000000 6 C -0.007980 7 H 0.000000 8 H 0.000000 9 C 0.012826 10 H 0.000000 11 C -0.004846 12 H 0.000000 13 H 0.000000 14 C -0.004846 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5632 YY= -42.4281 ZZ= -36.1950 XY= 1.1965 XZ= -0.0140 YZ= 0.2877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4989 YY= -3.3661 ZZ= 2.8671 XY= 1.1965 XZ= -0.0140 YZ= 0.2877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -989.4926 YYYY= -104.3417 ZZZZ= -93.9742 XXXY= 76.8851 XXXZ= -18.9612 YYYX= 68.5552 YYYZ= 3.4082 ZZZX= -13.0557 ZZZY= 1.7321 XXYY= -222.9828 XXZZ= -181.3420 YYZZ= -35.8265 XXYZ= 0.7708 YYXZ= -5.5953 ZZXY= 18.1906 N-N= 2.130963513564D+02 E-N=-9.643678440676D+02 KE= 2.312830396968D+02 Symmetry AG KE= 1.171600355099D+02 Symmetry AU KE= 1.141230041869D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,3,B5,1,A4,2,D3,0 H,6,B6,3,A5,1,D4,0 H,6,B7,3,A6,1,D5,0 C,6,B8,3,A7,1,D6,0 H,9,B9,6,A8,3,D7,0 C,9,B10,6,A9,3,D8,0 H,11,B11,9,A10,6,D9,0 H,11,B12,9,A11,6,D10,0 C,1,B13,3,A12,6,D11,0 H,14,B14,1,A13,3,D12,0 H,14,B15,1,A14,3,D13,0 Variables: B1=1.07693206 B2=1.50886903 B3=1.08553649 B4=1.08475305 B5=1.5529255 B6=1.08475305 B7=1.08553649 B8=1.50886903 B9=1.07693206 B10=1.31613123 B11=1.07466239 B12=1.07337969 B13=1.31613123 B14=1.07337969 B15=1.07466239 A1=115.50407963 A2=109.97472557 A3=109.96536847 A4=111.34466122 A5=109.39573834 A6=108.35594002 A7=111.34466122 A8=115.50407963 A9=124.8084559 A10=121.82475573 A11=121.8726972 A12=124.8084559 A13=121.8726972 A14=121.82475573 D1=-55.81910537 D2=-174.28029112 D3=64.29941404 D4=-58.24834856 D5=58.92988071 D6=180. D7=-64.29941404 D8=114.66199817 D9=1.0929657 D10=-179.11942284 D11=-114.66199817 D12=179.11942284 D13=-1.0929657 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Feb-2009|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.0195364376,0.02749214 76,0.0393381493|H,-0.0357943675,0.0289576435,1.114846875|C,1.398494055 6,0.224759359,-0.5405301826|H,1.8320764792,1.1448781818,-0.1613506604| H,1.3376839109,0.3089102262,-1.6203032804|C,2.342126009,-0.9507213356, -0.1671918964|H,2.4029361537,-1.0348722028,0.9125812014|H,1.9085435854 ,-1.8708401584,-0.5463714186|C,3.7210836269,-0.7534541241,-0.747060228 3|H,3.776414432,-0.7549196201,-1.822568954|C,4.8144064462,-0.566835082 5,-0.0385265525|H,4.7989101059,-0.5590600054,1.0359959728|H,5.77120339 36,-0.4173494506,-0.5014926375|C,-1.0737863816,-0.1591268941,-0.669195 5266|H,-2.030583329,-0.3086125259,-0.2062294415|H,-1.0582900414,-0.166 9019711,-1.7437180518||Version=IA32W-G03RevE.01|State=1-AG|HF=-231.692 5353|RMSD=5.740e-009|RMSF=2.163e-005|Thermal=0.|Dipole=0.,0.,0.|PG=CI [X(C6H10)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 3 minutes 31.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 17 18:40:18 2009.