Entering Link 1 = C:\G03W\l1.exe PID= 2296. 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 20-Mar-2011 ****************************************** %mem=250MB %chk=H:\3RD YEAR COMPUTATIONAL LAB\Mod3\Cope\Optimisation reactants+products\ant iC_opt.chk --------------------------------- # opt rhf/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=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 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=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=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; ---------- Anti C Opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.04978 0.00184 0.82722 C 1.8665 0.45379 0.47034 H 3.92172 0.62735 0.80931 H 3.19801 -1.01219 1.15248 H 1.76738 1.47724 0.15163 C 0.59085 -0.37201 0.47039 C -0.63422 0.43902 -0.00008 H 0.40239 -0.74815 1.47149 H 0.71592 -1.23256 -0.18 H -0.75929 1.29957 0.65032 H -0.44576 0.81517 -1.00118 C -1.90987 -0.38678 -0.00004 C -3.12602 0.11596 0. H -1.78139 -1.45558 -0.00006 H -3.99631 -0.51209 0.00002 H -3.30421 1.17628 0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 estimate D2E/DX2 ! ! R2 R(1,3) 1.0732 estimate D2E/DX2 ! ! R3 R(1,4) 1.0752 estimate D2E/DX2 ! ! R4 R(2,5) 1.0765 estimate D2E/DX2 ! ! R5 R(2,6) 1.5196 estimate D2E/DX2 ! ! R6 R(6,7) 1.5427 estimate D2E/DX2 ! ! R7 R(6,8) 1.0859 estimate D2E/DX2 ! ! R8 R(6,9) 1.0859 estimate D2E/DX2 ! ! R9 R(7,10) 1.0859 estimate D2E/DX2 ! ! R10 R(7,11) 1.0859 estimate D2E/DX2 ! ! R11 R(7,12) 1.5196 estimate D2E/DX2 ! ! R12 R(12,13) 1.316 estimate D2E/DX2 ! ! R13 R(12,14) 1.0765 estimate D2E/DX2 ! ! R14 R(13,15) 1.0732 estimate D2E/DX2 ! ! R15 R(13,16) 1.0752 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.7241 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.9992 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.2767 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.3141 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.6232 estimate D2E/DX2 ! ! A6 A(5,2,6) 116.0628 estimate D2E/DX2 ! ! A7 A(2,6,7) 112.3908 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.5086 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.5086 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.9914 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.9916 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.3165 estimate D2E/DX2 ! ! A13 A(6,7,10) 108.9916 estimate D2E/DX2 ! ! A14 A(6,7,11) 108.9915 estimate D2E/DX2 ! ! A15 A(6,7,12) 112.3907 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.3166 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.5086 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.5086 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.6232 estimate D2E/DX2 ! ! A20 A(7,12,14) 116.0627 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.3141 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7241 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9993 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2767 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0001 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9993 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9999 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0007 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -179.9838 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 58.7271 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -58.6943 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 0.0168 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -121.2724 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 121.3063 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -58.4158 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 58.4148 estimate D2E/DX2 ! ! D13 D(2,6,7,12) 179.9995 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 63.1688 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 179.9994 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -58.4159 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 179.9993 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -63.17 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 58.4147 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 160.7397 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -19.2606 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 39.4504 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -140.55 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -77.971 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 102.0286 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 179.9995 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -0.0005 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 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 3.049779 0.001839 0.827216 2 6 0 1.866505 0.453788 0.470340 3 1 0 3.921722 0.627346 0.809305 4 1 0 3.198012 -1.012192 1.152483 5 1 0 1.767381 1.477236 0.151626 6 6 0 0.590850 -0.372008 0.470386 7 6 0 -0.634220 0.439025 -0.000076 8 1 0 0.402389 -0.748147 1.471491 9 1 0 0.715916 -1.232564 -0.180005 10 1 0 -0.759292 1.299574 0.650322 11 1 0 -0.445756 0.815172 -1.001176 12 6 0 -1.909871 -0.386776 -0.000041 13 6 0 -3.126017 0.115962 0.000002 14 1 0 -1.781392 -1.455581 -0.000059 15 1 0 -3.996311 -0.512092 0.000018 16 1 0 -3.304209 1.176281 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315962 0.000000 3 H 1.073249 2.090200 0.000000 4 H 1.075188 2.094595 1.824722 0.000000 5 H 2.068276 1.076499 2.407497 3.040669 0.000000 6 C 2.512652 1.519616 3.494035 2.769907 2.214845 7 C 3.800972 2.544628 4.631108 4.256809 2.620798 8 H 2.825994 2.142565 3.836166 2.826127 2.925333 9 H 2.825803 2.142565 3.836038 2.825755 2.925504 10 H 4.027957 2.764518 4.731708 4.610497 2.581538 11 H 4.027816 2.764509 4.731594 4.610266 2.581716 12 C 5.043164 3.897283 5.974191 5.273512 4.125497 13 C 6.231995 5.025994 7.112461 6.526430 5.081476 14 H 5.113577 4.144166 6.125289 5.130245 4.606323 15 H 7.113070 5.960430 8.040429 7.303188 6.099226 16 H 6.514348 5.242087 7.291800 6.956756 5.082773 6 7 8 9 10 6 C 0.000000 7 C 1.542694 0.000000 8 H 1.085913 2.156256 0.000000 9 H 1.085912 2.156258 1.749399 0.000000 10 H 2.156258 1.085913 2.493388 3.045883 0.000000 11 H 2.156258 1.085913 3.045882 2.493397 1.749399 12 C 2.544627 1.519616 2.764514 2.764507 2.142564 13 C 3.778158 2.512653 3.919389 4.075705 2.724929 14 H 2.650091 2.214845 2.726687 2.513695 3.009745 15 H 4.613341 3.494035 4.644299 4.770384 3.766075 16 H 4.217811 2.769908 4.428037 4.690026 2.629580 11 12 13 14 15 11 H 0.000000 12 C 2.142565 0.000000 13 C 2.945344 1.315962 0.000000 14 H 2.818240 1.076500 2.068276 0.000000 15 H 3.920518 2.090200 1.073249 2.407496 0.000000 16 H 3.050173 2.094595 1.075188 3.040670 1.824722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119261 -0.120708 -0.085576 2 6 0 -1.907729 0.382671 0.017169 3 1 0 -3.993032 0.502037 -0.061579 4 1 0 -3.290006 -1.176278 -0.198039 5 1 0 -1.786708 1.446558 0.128300 6 6 0 -0.627633 -0.435814 -0.008665 7 6 0 0.633551 0.441123 0.133822 8 1 0 -0.569773 -0.989171 -0.941219 9 1 0 -0.645615 -1.162679 0.797902 10 1 0 0.651539 1.167981 -0.672751 11 1 0 0.575688 0.994488 1.066370 12 6 0 1.913646 -0.377364 0.108001 13 6 0 3.108097 0.110695 -0.150537 14 1 0 1.807878 -1.427571 0.319498 15 1 0 3.982724 -0.511284 -0.156420 16 1 0 3.263276 1.152302 -0.367338 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4515537 1.2770480 1.2263632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1594001734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686121693 A.U. after 11 cycles Convg = 0.7906D-08 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17365 -11.17342 -11.16912 -11.16871 -11.15701 Alpha occ. eigenvalues -- -11.15655 -1.09760 -1.05321 -0.98047 -0.86064 Alpha occ. eigenvalues -- -0.77036 -0.74914 -0.64613 -0.62828 -0.61585 Alpha occ. eigenvalues -- -0.60314 -0.56219 -0.51636 -0.48978 -0.48675 Alpha occ. eigenvalues -- -0.46543 -0.36172 -0.36083 Alpha virt. eigenvalues -- 0.17194 0.19769 0.28048 0.29478 0.30535 Alpha virt. eigenvalues -- 0.31604 0.32041 0.33984 0.36223 0.36720 Alpha virt. eigenvalues -- 0.40112 0.41387 0.46576 0.47667 0.51545 Alpha virt. eigenvalues -- 0.59362 0.59984 0.87689 0.88216 0.94223 Alpha virt. eigenvalues -- 0.96325 0.99140 1.01124 1.03317 1.05522 Alpha virt. eigenvalues -- 1.06573 1.10119 1.11771 1.12242 1.15367 Alpha virt. eigenvalues -- 1.19696 1.21274 1.29009 1.32586 1.33973 Alpha virt. eigenvalues -- 1.36082 1.39269 1.39476 1.42041 1.42433 Alpha virt. eigenvalues -- 1.44295 1.48125 1.60016 1.62504 1.64857 Alpha virt. eigenvalues -- 1.73414 1.75450 2.02838 2.05446 2.16715 Alpha virt. eigenvalues -- 2.63164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200819 0.549366 0.396864 0.400639 -0.042208 -0.081798 2 C 0.549366 5.264599 -0.050388 -0.055615 0.401227 0.266021 3 H 0.396864 -0.050388 0.464563 -0.021738 -0.002254 0.002470 4 H 0.400639 -0.055615 -0.021738 0.469876 0.002302 -0.001228 5 H -0.042208 0.401227 -0.002254 0.002302 0.455483 -0.039644 6 C -0.081798 0.266021 0.002470 -0.001228 -0.039644 5.447854 7 C 0.002760 -0.067458 -0.000062 0.000003 -0.003010 0.246638 8 H -0.001513 -0.046261 -0.000021 0.000770 0.001869 0.385357 9 H -0.001530 -0.047090 -0.000022 0.000764 0.001878 0.386801 10 H 0.000062 -0.000325 0.000000 0.000002 0.001256 -0.044351 11 H 0.000058 -0.000168 0.000000 0.000002 0.001299 -0.047209 12 C -0.000054 0.003854 0.000000 0.000001 0.000067 -0.069597 13 C 0.000000 -0.000053 0.000000 0.000000 -0.000001 0.002594 14 H 0.000000 0.000045 0.000000 0.000000 0.000004 -0.002555 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000063 16 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000006 7 8 9 10 11 12 1 C 0.002760 -0.001513 -0.001530 0.000062 0.000058 -0.000054 2 C -0.067458 -0.046261 -0.047090 -0.000325 -0.000168 0.003854 3 H -0.000062 -0.000021 -0.000022 0.000000 0.000000 0.000000 4 H 0.000003 0.000770 0.000764 0.000002 0.000002 0.000001 5 H -0.003010 0.001869 0.001878 0.001256 0.001299 0.000067 6 C 0.246638 0.385357 0.386801 -0.044351 -0.047209 -0.069597 7 C 5.441094 -0.044630 -0.045516 0.388658 0.384342 0.270057 8 H -0.044630 0.495039 -0.024577 -0.001880 0.003206 0.000176 9 H -0.045516 -0.024577 0.500739 0.003122 -0.002012 -0.000552 10 H 0.388658 -0.001880 0.003122 0.497221 -0.024628 -0.047166 11 H 0.384342 0.003206 -0.002012 -0.024628 0.502465 -0.046931 12 C 0.270057 0.000176 -0.000552 -0.047166 -0.046931 5.261608 13 C -0.080568 0.000079 0.000070 -0.000217 -0.001832 0.549082 14 H -0.039442 0.000653 0.001949 0.002067 0.001465 0.400290 15 H 0.002516 -0.000002 0.000000 0.000019 -0.000051 -0.050756 16 H -0.001359 0.000004 0.000002 0.001332 0.000385 -0.055303 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000053 0.000045 0.000000 0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H -0.000001 0.000004 0.000000 0.000000 6 C 0.002594 -0.002555 -0.000063 0.000006 7 C -0.080568 -0.039442 0.002516 -0.001359 8 H 0.000079 0.000653 -0.000002 0.000004 9 H 0.000070 0.001949 0.000000 0.000002 10 H -0.000217 0.002067 0.000019 0.001332 11 H -0.001832 0.001465 -0.000051 0.000385 12 C 0.549082 0.400290 -0.050756 -0.055303 13 C 5.199040 -0.041976 0.396716 0.400416 14 H -0.041976 0.456360 -0.002224 0.002302 15 H 0.396716 -0.002224 0.465046 -0.021716 16 H 0.400416 0.002302 -0.021716 0.469525 Mulliken atomic charges: 1 1 C -0.423464 2 C -0.217755 3 H 0.210588 4 H 0.204224 5 H 0.221733 6 C -0.451296 7 C -0.454022 8 H 0.231730 9 H 0.225974 10 H 0.224829 11 H 0.229608 12 C -0.214778 13 C -0.423352 14 H 0.221062 15 H 0.210514 16 H 0.204406 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008652 2 C 0.003977 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.006408 7 C 0.000415 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.006284 13 C -0.008432 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 966.3225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0070 Y= -0.0085 Z= 0.0398 Tot= 0.0413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5582 YY= -36.5175 ZZ= -42.1533 XY= 0.0710 XZ= -0.2417 YZ= -0.2707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5181 YY= 2.5588 ZZ= -3.0770 XY= 0.0710 XZ= -0.2417 YZ= -0.2707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3122 YYY= 0.0127 ZZZ= 0.5391 XYY= -0.1892 XXY= -0.3430 XXZ= -2.8372 XZZ= 0.3602 YZZ= -0.0194 YYZ= 0.1946 XYZ= -2.2038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1097.5272 YYYY= -105.8189 ZZZZ= -59.9673 XXXY= -7.4566 XXXZ= -6.2371 YYYX= 0.7791 YYYZ= -1.3323 ZZZX= 0.0750 ZZZY= 0.4053 XXYY= -198.9523 XXZZ= -234.4670 YYZZ= -27.5382 XXYZ= -1.5991 YYXZ= -0.3826 ZZXY= 2.2078 N-N= 2.111594001734D+02 E-N=-9.604636797872D+02 KE= 2.312653708163D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004688 -0.000005054 0.000012036 2 6 0.000070791 0.000058882 -0.000179069 3 1 0.000010646 -0.000013627 0.000009927 4 1 0.000014132 0.000009398 0.000010448 5 1 -0.000011676 -0.000001004 -0.000020350 6 6 -0.000109052 -0.000256232 0.000578483 7 6 -0.001181314 0.000042516 0.001015728 8 1 -0.000128025 -0.000023009 -0.000211183 9 1 0.000119363 -0.000036583 -0.000012416 10 1 -0.000407417 0.000052919 -0.000917973 11 1 0.000497487 -0.000600493 -0.000786259 12 6 0.000865012 0.000771907 0.000904407 13 6 -0.000082273 0.000175035 0.000483194 14 1 0.000346544 -0.000049639 -0.000937085 15 1 -0.000037157 0.000007884 -0.000549225 16 1 0.000028250 -0.000132899 0.000599339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181314 RMS 0.000440470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001360177 RMS 0.000325509 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00506 0.00506 0.01623 0.01623 Eigenvalues --- 0.03200 0.03200 0.03200 0.03200 0.04044 Eigenvalues --- 0.04044 0.05371 0.05371 0.09240 0.09240 Eigenvalues --- 0.12778 0.12778 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21964 0.21964 Eigenvalues --- 0.22000 0.22000 0.28282 0.30404 0.30404 Eigenvalues --- 0.35289 0.35289 0.35289 0.35289 0.36421 Eigenvalues --- 0.36421 0.36582 0.36582 0.36822 0.36822 Eigenvalues --- 0.62948 0.629481000.000001000.000001000.00000 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=-5.31100832D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05669960 RMS(Int)= 0.00176560 Iteration 2 RMS(Cart)= 0.00230500 RMS(Int)= 0.00001010 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48681 0.00004 0.00000 0.00006 0.00006 2.48687 R2 2.02815 0.00000 0.00000 0.00000 0.00000 2.02815 R3 2.03181 0.00000 0.00000 -0.00001 -0.00001 2.03180 R4 2.03429 0.00001 0.00000 0.00002 0.00002 2.03431 R5 2.87166 0.00010 0.00000 0.00033 0.00033 2.87199 R6 2.91527 0.00017 0.00000 0.00062 0.00062 2.91589 R7 2.05208 -0.00016 0.00000 -0.00047 -0.00047 2.05161 R8 2.05208 0.00005 0.00000 0.00014 0.00014 2.05222 R9 2.05208 -0.00046 0.00000 -0.00130 -0.00130 2.05077 R10 2.05208 0.00060 0.00000 0.00171 0.00171 2.05379 R11 2.87166 -0.00136 0.00000 -0.00447 -0.00447 2.86719 R12 2.48681 0.00010 0.00000 0.00016 0.00016 2.48697 R13 2.03429 0.00009 0.00000 0.00025 0.00025 2.03454 R14 2.02815 0.00003 0.00000 0.00007 0.00007 2.02822 R15 2.03181 -0.00014 0.00000 -0.00037 -0.00037 2.03144 A1 2.12449 0.00002 0.00000 0.00009 0.00009 2.12458 A2 2.12929 0.00001 0.00000 0.00006 0.00006 2.12935 A3 2.02941 -0.00002 0.00000 -0.00015 -0.00015 2.02926 A4 2.08242 0.00001 0.00000 0.00009 0.00009 2.08251 A5 2.17508 0.00000 0.00000 0.00001 0.00001 2.17509 A6 2.02568 -0.00002 0.00000 -0.00010 -0.00010 2.02558 A7 1.96159 -0.00010 0.00000 -0.00038 -0.00038 1.96121 A8 1.91129 0.00020 0.00000 0.00189 0.00189 1.91318 A9 1.91129 -0.00010 0.00000 -0.00118 -0.00118 1.91011 A10 1.90226 -0.00011 0.00000 -0.00066 -0.00066 1.90160 A11 1.90226 0.00014 0.00000 0.00065 0.00065 1.90291 A12 1.87303 -0.00003 0.00000 -0.00033 -0.00033 1.87270 A13 1.90226 0.00038 0.00000 0.00416 0.00416 1.90642 A14 1.90226 -0.00007 0.00000 -0.00211 -0.00212 1.90014 A15 1.96159 -0.00034 0.00000 -0.00188 -0.00189 1.95970 A16 1.87303 0.00000 0.00000 0.00122 0.00122 1.87425 A17 1.91128 -0.00001 0.00000 0.00078 0.00078 1.91207 A18 1.91129 0.00005 0.00000 -0.00202 -0.00202 1.90926 A19 2.17509 0.00016 0.00000 0.00075 0.00070 2.17579 A20 2.02568 -0.00043 0.00000 -0.00252 -0.00256 2.02312 A21 2.08242 0.00026 0.00000 0.00177 0.00173 2.08415 A22 2.12449 0.00004 0.00000 0.00026 0.00026 2.12475 A23 2.12929 -0.00003 0.00000 -0.00017 -0.00017 2.12912 A24 2.02941 -0.00002 0.00000 -0.00009 -0.00009 2.02932 D1 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D2 -3.14158 0.00001 0.00000 0.00023 0.00023 -3.14135 D3 -3.14159 -0.00001 0.00000 -0.00039 -0.00039 3.14120 D4 0.00001 -0.00001 0.00000 -0.00013 -0.00013 -0.00012 D5 -3.14131 -0.00005 0.00000 -0.00284 -0.00284 3.13903 D6 1.02498 0.00001 0.00000 -0.00307 -0.00307 1.02191 D7 -1.02441 -0.00001 0.00000 -0.00309 -0.00309 -1.02750 D8 0.00029 -0.00005 0.00000 -0.00259 -0.00259 -0.00229 D9 -2.11660 0.00001 0.00000 -0.00282 -0.00282 -2.11942 D10 2.11719 0.00000 0.00000 -0.00284 -0.00283 2.11436 D11 -1.01955 -0.00012 0.00000 -0.00251 -0.00251 -1.02206 D12 1.01953 0.00006 0.00000 0.00009 0.00009 1.01962 D13 3.14158 -0.00015 0.00000 -0.00516 -0.00516 3.13643 D14 1.10250 -0.00001 0.00000 -0.00082 -0.00082 1.10168 D15 3.14158 0.00017 0.00000 0.00178 0.00178 -3.13982 D16 -1.01955 -0.00004 0.00000 -0.00347 -0.00347 -1.02302 D17 3.14158 -0.00003 0.00000 -0.00122 -0.00122 3.14036 D18 -1.10252 0.00015 0.00000 0.00138 0.00138 -1.10114 D19 1.01953 -0.00006 0.00000 -0.00387 -0.00387 1.01566 D20 2.80544 -0.00034 0.00000 -0.10652 -0.10653 2.69891 D21 -0.33616 -0.00063 0.00000 -0.12384 -0.12383 -0.45999 D22 0.68854 -0.00060 0.00000 -0.11109 -0.11110 0.57744 D23 -2.45306 -0.00089 0.00000 -0.12842 -0.12841 -2.58147 D24 -1.36085 -0.00062 0.00000 -0.11185 -0.11186 -1.47271 D25 1.78074 -0.00091 0.00000 -0.12917 -0.12916 1.65157 D26 3.14158 -0.00062 0.00000 -0.02348 -0.02349 3.11809 D27 -0.00001 -0.00067 0.00000 -0.02479 -0.02480 -0.02481 D28 0.00000 -0.00032 0.00000 -0.00564 -0.00563 -0.00563 D29 3.14159 -0.00037 0.00000 -0.00695 -0.00694 3.13465 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.283782 0.001800 NO RMS Displacement 0.056736 0.001200 NO Predicted change in Energy=-2.884079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.041022 0.005700 0.851019 2 6 0 1.864887 0.452068 0.464618 3 1 0 3.916018 0.626740 0.827439 4 1 0 3.180085 -0.999011 1.207719 5 1 0 1.774780 1.466300 0.115214 6 6 0 0.585410 -0.368094 0.470715 7 6 0 -0.629927 0.435952 -0.036610 8 1 0 0.381334 -0.717657 1.478104 9 1 0 0.715680 -1.245776 -0.155443 10 1 0 -0.763880 1.313387 0.587787 11 1 0 -0.424940 0.783661 -1.045692 12 6 0 -1.904728 -0.386811 -0.036485 13 6 0 -3.118761 0.113918 0.049421 14 1 0 -1.777430 -1.451797 -0.129940 15 1 0 -3.990592 -0.511539 0.023794 16 1 0 -3.293472 1.169820 0.150194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315995 0.000000 3 H 1.073250 2.090284 0.000000 4 H 1.075182 2.094653 1.824631 0.000000 5 H 2.068364 1.076508 2.407702 3.040758 0.000000 6 C 2.512844 1.519791 3.494267 2.770121 2.214946 7 C 3.801167 2.544718 4.631263 4.257190 2.620550 8 H 2.826733 2.143908 3.837285 2.825822 2.927256 9 H 2.826017 2.141921 3.835953 2.827082 2.924090 10 H 4.031949 2.769018 4.736070 4.613714 2.586793 11 H 4.026863 2.763023 4.730450 4.609987 2.579237 12 C 5.040057 3.894204 5.971159 5.270499 4.122598 13 C 6.212664 5.012334 7.096226 6.500441 5.077402 14 H 5.128748 4.152671 6.136143 5.154736 4.603650 15 H 7.098974 5.950589 8.028450 7.284086 6.095877 16 H 6.478591 5.217538 7.261566 6.908627 5.077037 6 7 8 9 10 6 C 0.000000 7 C 1.543020 0.000000 8 H 1.085667 2.155880 0.000000 9 H 1.085988 2.157079 1.749048 0.000000 10 H 2.159089 1.085222 2.495860 3.048082 0.000000 11 H 2.155652 1.086816 3.045255 2.492423 1.750356 12 C 2.541336 1.517253 2.762158 2.760165 2.140543 13 C 3.759083 2.511056 3.870829 4.073534 2.697041 14 H 2.667998 2.211124 2.790167 2.501738 3.031281 15 H 4.600012 3.492199 4.612076 4.766574 3.749682 16 H 4.184930 2.769103 4.339368 4.690610 2.571174 11 12 13 14 15 11 H 0.000000 12 C 2.139691 0.000000 13 C 2.984041 1.316049 0.000000 14 H 2.768593 1.076631 2.069493 0.000000 15 H 3.941475 2.090459 1.073286 2.409524 0.000000 16 H 3.131731 2.094411 1.074992 3.041337 1.824533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113750 -0.124817 -0.111355 2 6 0 -1.905777 0.379233 0.024935 3 1 0 -3.990471 0.493268 -0.076723 4 1 0 -3.278562 -1.176318 -0.263671 5 1 0 -1.790650 1.438965 0.175214 6 6 0 -0.621796 -0.432976 -0.013468 7 6 0 0.633820 0.444370 0.172557 8 1 0 -0.549365 -0.955642 -0.962281 9 1 0 -0.646781 -1.185821 0.768816 10 1 0 0.662698 1.197273 -0.608475 11 1 0 0.560757 0.965514 1.123472 12 6 0 1.914039 -0.369330 0.141077 13 6 0 3.094072 0.104664 -0.197797 14 1 0 1.823466 -1.400660 0.436526 15 1 0 3.974452 -0.509064 -0.183252 16 1 0 3.230803 1.125615 -0.505320 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0157912 1.2807091 1.2329704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2608017985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686678603 A.U. after 11 cycles Convg = 0.2610D-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 -0.000020751 0.000021310 0.000027811 2 6 0.000081301 -0.000014069 0.000011086 3 1 0.000013086 -0.000003861 -0.000015778 4 1 -0.000002242 0.000004052 0.000010214 5 1 -0.000005881 -0.000014818 -0.000043944 6 6 0.000071740 0.000080568 0.000759069 7 6 -0.000965391 -0.000365297 0.000965082 8 1 0.000023411 -0.000017687 -0.000080692 9 1 -0.000052411 0.000020143 -0.000048016 10 1 -0.000176518 0.000391539 -0.000708420 11 1 0.000322864 -0.000749624 -0.000399203 12 6 0.000549652 0.000783505 -0.000576551 13 6 -0.000028695 -0.000093873 0.001156746 14 1 0.000146180 0.000034235 -0.001155653 15 1 -0.000013825 -0.000003388 0.000050532 16 1 0.000057480 -0.000072735 0.000047716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156746 RMS 0.000410499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000948502 RMS 0.000275912 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= 1.93D+00 RLast= 2.94D-01 DXMaxT set to 4.24D-01 Eigenvalues --- -0.02288 0.00050 0.00230 0.00507 0.01623 Eigenvalues --- 0.02192 0.03199 0.03200 0.03200 0.04030 Eigenvalues --- 0.04047 0.05345 0.05372 0.09202 0.09236 Eigenvalues --- 0.11914 0.12771 0.15880 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21451 0.21962 Eigenvalues --- 0.21988 0.22000 0.28263 0.29641 0.30403 Eigenvalues --- 0.34587 0.35288 0.35289 0.35289 0.36419 Eigenvalues --- 0.36421 0.36576 0.36582 0.36822 0.36822 Eigenvalues --- 0.62919 0.629481000.000001000.000001000.00000 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=-2.29004362D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.06496374 RMS(Int)= 0.00537052 Iteration 2 RMS(Cart)= 0.00790965 RMS(Int)= 0.00081173 Iteration 3 RMS(Cart)= 0.00007974 RMS(Int)= 0.00080854 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48687 -0.00001 0.00000 -0.00116 -0.00116 2.48571 R2 2.02815 0.00001 0.00000 0.00032 0.00032 2.02847 R3 2.03180 0.00000 0.00000 0.00013 0.00013 2.03193 R4 2.03431 0.00000 0.00000 -0.00022 -0.00022 2.03409 R5 2.87199 0.00005 0.00000 -0.00250 -0.00250 2.86949 R6 2.91589 0.00025 0.00000 0.00341 0.00341 2.91930 R7 2.05161 -0.00007 0.00000 0.00396 0.00396 2.05557 R8 2.05222 0.00001 0.00000 -0.00191 -0.00191 2.05031 R9 2.05077 -0.00007 0.00000 0.01667 0.01667 2.06744 R10 2.05379 0.00019 0.00000 -0.01770 -0.01770 2.03609 R11 2.86719 -0.00095 0.00000 0.02172 0.02172 2.88892 R12 2.48697 0.00000 0.00000 -0.00244 -0.00244 2.48454 R13 2.03454 0.00008 0.00000 -0.00041 -0.00041 2.03413 R14 2.02822 0.00001 0.00000 -0.00057 -0.00057 2.02765 R15 2.03144 -0.00008 0.00000 0.00254 0.00254 2.03398 A1 2.12458 0.00001 0.00000 -0.00081 -0.00081 2.12377 A2 2.12935 0.00000 0.00000 -0.00108 -0.00109 2.12826 A3 2.02926 0.00000 0.00000 0.00189 0.00189 2.03115 A4 2.08251 0.00000 0.00000 -0.00065 -0.00066 2.08186 A5 2.17509 0.00002 0.00000 0.00122 0.00122 2.17631 A6 2.02558 -0.00003 0.00000 -0.00057 -0.00057 2.02501 A7 1.96121 0.00006 0.00000 0.00981 0.00981 1.97102 A8 1.91318 0.00000 0.00000 -0.01978 -0.01979 1.89338 A9 1.91011 0.00000 0.00000 0.01312 0.01318 1.92330 A10 1.90160 0.00000 0.00000 0.01203 0.01208 1.91368 A11 1.90291 -0.00007 0.00000 -0.01901 -0.01902 1.88389 A12 1.87270 0.00001 0.00000 0.00357 0.00366 1.87636 A13 1.90642 -0.00006 0.00000 -0.04768 -0.04755 1.85888 A14 1.90014 0.00007 0.00000 0.02354 0.02340 1.92354 A15 1.95970 0.00004 0.00000 0.02737 0.02721 1.98691 A16 1.87425 0.00003 0.00000 -0.00713 -0.00694 1.86731 A17 1.91207 0.00012 0.00000 0.01438 0.01473 1.92680 A18 1.90926 -0.00020 0.00000 -0.01196 -0.01252 1.89674 A19 2.17579 0.00022 0.00000 0.00369 0.00003 2.17582 A20 2.02312 -0.00031 0.00000 0.01215 0.00838 2.03150 A21 2.08415 0.00009 0.00000 -0.01347 -0.01705 2.06710 A22 2.12475 0.00004 0.00000 -0.00005 -0.00007 2.12468 A23 2.12912 -0.00007 0.00000 -0.00319 -0.00321 2.12591 A24 2.02932 0.00002 0.00000 0.00322 0.00320 2.03252 D1 -0.00003 -0.00001 0.00000 -0.00244 -0.00244 -0.00247 D2 -3.14135 -0.00002 0.00000 -0.00824 -0.00824 3.13359 D3 3.14120 0.00000 0.00000 0.00269 0.00269 -3.13929 D4 -0.00012 -0.00001 0.00000 -0.00311 -0.00311 -0.00323 D5 3.13903 0.00000 0.00000 0.00250 0.00244 3.14148 D6 1.02191 -0.00003 0.00000 -0.00551 -0.00549 1.01641 D7 -1.02750 -0.00004 0.00000 -0.00598 -0.00593 -1.03343 D8 -0.00229 -0.00001 0.00000 -0.00313 -0.00319 -0.00548 D9 -2.11942 -0.00004 0.00000 -0.01114 -0.01113 -2.13055 D10 2.11436 -0.00005 0.00000 -0.01161 -0.01157 2.10279 D11 -1.02206 0.00000 0.00000 0.01212 0.01201 -1.01005 D12 1.01962 0.00005 0.00000 -0.00988 -0.01014 1.00948 D13 3.13643 -0.00013 0.00000 0.00898 0.00923 -3.13753 D14 1.10168 0.00004 0.00000 0.00189 0.00185 1.10353 D15 -3.13982 0.00009 0.00000 -0.02011 -0.02030 3.12307 D16 -1.02302 -0.00009 0.00000 -0.00125 -0.00093 -1.02395 D17 3.14036 0.00001 0.00000 0.00227 0.00221 -3.14061 D18 -1.10114 0.00006 0.00000 -0.01972 -0.01993 -1.12108 D19 1.01566 -0.00012 0.00000 -0.00087 -0.00056 1.01509 D20 2.69891 -0.00084 0.00000 -0.16496 -0.16517 2.53374 D21 -0.45999 -0.00072 0.00000 -0.00378 -0.00327 -0.46326 D22 0.57744 -0.00087 0.00000 -0.13271 -0.13316 0.44428 D23 -2.58147 -0.00076 0.00000 0.02847 0.02874 -2.55273 D24 -1.47271 -0.00086 0.00000 -0.12547 -0.12589 -1.59859 D25 1.65157 -0.00074 0.00000 0.03571 0.03601 1.68758 D26 3.11809 0.00010 0.00000 0.23237 0.23162 -2.93347 D27 -0.02481 0.00001 0.00000 0.21922 0.21848 0.19366 D28 -0.00563 -0.00001 0.00000 0.06570 0.06645 0.06082 D29 3.13465 -0.00011 0.00000 0.05256 0.05330 -3.09523 Item Value Threshold Converged? Maximum Force 0.000949 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.406374 0.001800 NO RMS Displacement 0.068073 0.001200 NO Predicted change in Energy=-2.375647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.031563 0.012099 0.893810 2 6 0 1.865696 0.454815 0.475503 3 1 0 3.905960 0.634701 0.888532 4 1 0 3.162397 -0.992169 1.255045 5 1 0 1.783696 1.467675 0.120527 6 6 0 0.589672 -0.367676 0.443654 7 6 0 -0.622209 0.422233 -0.098446 8 1 0 0.378104 -0.715154 1.452478 9 1 0 0.724330 -1.243911 -0.181847 10 1 0 -0.735860 1.298496 0.546671 11 1 0 -0.415124 0.786758 -1.090988 12 6 0 -1.920001 -0.384938 -0.134280 13 6 0 -3.116341 0.112305 0.089577 14 1 0 -1.817135 -1.452737 -0.223101 15 1 0 -3.971041 -0.518970 0.238838 16 1 0 -3.288222 1.173338 0.145883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315380 0.000000 3 H 1.073420 2.089408 0.000000 4 H 1.075249 2.093533 1.825903 0.000000 5 H 2.067328 1.076391 2.405760 3.039536 0.000000 6 C 2.511912 1.518468 3.492913 2.768982 2.213282 7 C 3.808259 2.553460 4.639352 4.260953 2.632352 8 H 2.807464 2.129845 3.819151 2.804997 2.917966 9 H 2.838649 2.149534 3.846773 2.841163 2.926839 10 H 3.996098 2.735865 4.701487 4.576609 2.560933 11 H 4.052058 2.786794 4.755353 4.633261 2.601197 12 C 5.072731 3.925370 6.002302 5.303746 4.149033 13 C 6.201094 5.008688 7.086885 6.480798 5.084127 14 H 5.186821 4.205954 6.192490 5.214670 4.648964 15 H 7.053190 5.922143 7.987503 7.220979 6.089150 16 H 6.468969 5.214192 7.252442 6.894211 5.080514 6 7 8 9 10 6 C 0.000000 7 C 1.544825 0.000000 8 H 1.087762 2.167866 0.000000 9 H 1.084975 2.143865 1.752277 0.000000 10 H 2.131614 1.094043 2.473093 3.021047 0.000000 11 H 2.167362 1.077452 3.058459 2.499701 1.745472 12 C 2.575415 1.528749 2.812140 2.780752 2.167910 13 C 3.753703 2.520338 3.841007 4.082125 2.698644 14 H 2.722983 2.226858 2.858438 2.550363 3.054667 15 H 4.567816 3.494896 4.519565 4.769593 3.723485 16 H 4.183474 2.780554 4.326146 4.695857 2.586668 11 12 13 14 15 11 H 0.000000 12 C 2.133733 0.000000 13 C 3.024102 1.314759 0.000000 14 H 2.781042 1.076413 2.057926 0.000000 15 H 4.014712 2.089006 1.072986 2.392618 0.000000 16 H 3.151823 2.092545 1.076338 3.032575 1.827235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113538 -0.131488 -0.146274 2 6 0 -1.910934 0.376311 0.015302 3 1 0 -3.992835 0.483838 -0.125242 4 1 0 -3.270480 -1.183756 -0.302036 5 1 0 -1.803408 1.436017 0.170477 6 6 0 -0.624186 -0.429896 0.007937 7 6 0 0.633296 0.441495 0.222188 8 1 0 -0.549690 -0.951808 -0.943528 9 1 0 -0.647977 -1.180535 0.790974 10 1 0 0.633515 1.188712 -0.576934 11 1 0 0.560524 0.977274 1.154146 12 6 0 1.941787 -0.348971 0.212870 13 6 0 3.082169 0.098122 -0.264865 14 1 0 1.877866 -1.383703 0.502538 15 1 0 3.921755 -0.551327 -0.421738 16 1 0 3.219160 1.131848 -0.531602 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2212598 1.2753952 1.2327673 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8907417325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.683589952 A.U. after 12 cycles Convg = 0.7925D-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 0.000318402 -0.000647231 0.000131973 2 6 -0.000973533 0.001695895 -0.003439922 3 1 -0.000200040 -0.000079976 0.000392639 4 1 0.000222199 0.000078716 0.000004420 5 1 0.000050587 0.000240343 -0.000034866 6 6 -0.003588872 -0.006474194 -0.001118028 7 6 -0.005488564 0.008279751 0.004046033 8 1 -0.002639715 -0.000073302 -0.002350608 9 1 0.003153414 -0.001398851 0.000872563 10 1 -0.005613790 -0.003941227 -0.005632902 11 1 0.006155856 0.001054049 -0.006059532 12 6 0.008517342 -0.001528314 0.017589788 13 6 -0.001375310 0.004097824 -0.001517113 14 1 0.002638509 -0.000240174 -0.001059395 15 1 -0.001684088 0.000152428 -0.007212093 16 1 0.000507601 -0.001215736 0.005387042 ------------------------------------------------------------------- Cartesian Forces: Max 0.017589788 RMS 0.004248300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008918285 RMS 0.003130949 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 Trust test=-1.30D+00 RLast= 4.24D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00045 0.00230 0.00507 0.01623 0.01976 Eigenvalues --- 0.03033 0.03200 0.03200 0.03460 0.03886 Eigenvalues --- 0.04021 0.05368 0.05399 0.09312 0.09433 Eigenvalues --- 0.12846 0.14167 0.15887 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.21978 0.21997 Eigenvalues --- 0.22003 0.23603 0.28298 0.30356 0.30532 Eigenvalues --- 0.35277 0.35289 0.35289 0.35710 0.36420 Eigenvalues --- 0.36429 0.36582 0.36584 0.36822 0.36824 Eigenvalues --- 0.62946 0.630591000.000001000.000001000.00000 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=-1.75121054D-03. Quartic linear search produced a step of -0.95430. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.239 Iteration 1 RMS(Cart)= 0.05251524 RMS(Int)= 0.00485795 Iteration 2 RMS(Cart)= 0.00577648 RMS(Int)= 0.00005855 Iteration 3 RMS(Cart)= 0.00005123 RMS(Int)= 0.00003544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48571 0.00069 0.00111 -0.00007 0.00104 2.48675 R2 2.02847 -0.00021 -0.00031 0.00003 -0.00027 2.02820 R3 2.03193 -0.00004 -0.00012 0.00000 -0.00012 2.03181 R4 2.03409 0.00023 0.00021 -0.00001 0.00020 2.03429 R5 2.86949 0.00015 0.00239 0.00004 0.00243 2.87192 R6 2.91930 -0.00141 -0.00326 0.00095 -0.00230 2.91700 R7 2.05557 -0.00164 -0.00378 -0.00003 -0.00381 2.05177 R8 2.05031 0.00102 0.00183 -0.00006 0.00176 2.05207 R9 2.06744 -0.00590 -0.01591 0.00053 -0.01538 2.05206 R10 2.03609 0.00712 0.01689 -0.00024 0.01665 2.05274 R11 2.88892 -0.00828 -0.02073 -0.00202 -0.02276 2.86616 R12 2.48454 0.00290 0.00233 -0.00010 0.00223 2.48676 R13 2.03413 0.00058 0.00039 0.00020 0.00060 2.03472 R14 2.02765 0.00025 0.00054 0.00001 0.00055 2.02820 R15 2.03398 -0.00100 -0.00243 -0.00009 -0.00251 2.03147 A1 2.12377 -0.00002 0.00077 0.00000 0.00078 2.12455 A2 2.12826 0.00024 0.00104 -0.00005 0.00099 2.12924 A3 2.03115 -0.00022 -0.00180 0.00005 -0.00175 2.02939 A4 2.08186 0.00031 0.00063 0.00002 0.00064 2.08250 A5 2.17631 -0.00077 -0.00116 0.00013 -0.00103 2.17528 A6 2.02501 0.00047 0.00055 -0.00015 0.00040 2.02541 A7 1.97102 -0.00416 -0.00936 0.00064 -0.00872 1.96229 A8 1.89338 0.00398 0.01889 -0.00019 0.01870 1.91209 A9 1.92330 -0.00144 -0.01258 0.00020 -0.01240 1.91090 A10 1.91368 -0.00188 -0.01153 0.00058 -0.01095 1.90273 A11 1.88389 0.00461 0.01815 -0.00129 0.01685 1.90075 A12 1.87636 -0.00105 -0.00349 0.00005 -0.00345 1.87291 A13 1.85888 0.00856 0.04537 -0.00069 0.04469 1.90357 A14 1.92354 -0.00236 -0.02233 0.00021 -0.02216 1.90138 A15 1.98691 -0.00892 -0.02597 0.00096 -0.02503 1.96188 A16 1.86731 -0.00118 0.00662 0.00065 0.00725 1.87456 A17 1.92680 -0.00250 -0.01405 0.00232 -0.01177 1.91502 A18 1.89674 0.00668 0.01195 -0.00334 0.00861 1.90535 A19 2.17582 0.00072 -0.00003 0.00111 0.00094 2.17676 A20 2.03150 -0.00224 -0.00800 -0.00103 -0.00917 2.02233 A21 2.06710 0.00203 0.01627 0.00075 0.01687 2.08398 A22 2.12468 -0.00004 0.00007 0.00024 0.00031 2.12499 A23 2.12591 0.00065 0.00307 -0.00050 0.00258 2.12848 A24 2.03252 -0.00059 -0.00305 0.00024 -0.00281 2.02971 D1 -0.00247 0.00022 0.00233 -0.00029 0.00203 -0.00044 D2 3.13359 0.00044 0.00787 -0.00035 0.00752 3.14111 D3 -3.13929 -0.00010 -0.00257 -0.00023 -0.00280 3.14109 D4 -0.00323 0.00013 0.00297 -0.00029 0.00268 -0.00055 D5 3.14148 -0.00162 -0.00233 -0.00125 -0.00357 3.13791 D6 1.01641 0.00069 0.00524 -0.00227 0.00297 1.01938 D7 -1.03343 0.00043 0.00566 -0.00233 0.00333 -1.03010 D8 -0.00548 -0.00139 0.00304 -0.00130 0.00175 -0.00373 D9 -2.13055 0.00092 0.01062 -0.00232 0.00830 -2.12225 D10 2.10279 0.00065 0.01104 -0.00238 0.00865 2.11144 D11 -1.01005 -0.00233 -0.01146 0.00008 -0.01136 -1.02141 D12 1.00948 -0.00020 0.00968 0.00057 0.01026 1.01974 D13 -3.13753 0.00035 -0.00881 -0.00295 -0.01178 3.13388 D14 1.10353 -0.00138 -0.00177 0.00067 -0.00109 1.10245 D15 3.12307 0.00075 0.01937 0.00116 0.02054 -3.13958 D16 -1.02395 0.00130 0.00088 -0.00235 -0.00150 -1.02545 D17 -3.14061 -0.00106 -0.00211 0.00032 -0.00178 3.14080 D18 -1.12108 0.00107 0.01902 0.00081 0.01985 -1.10123 D19 1.01509 0.00163 0.00054 -0.00270 -0.00219 1.01290 D20 2.53374 0.00387 0.15762 -0.08197 0.07558 2.60933 D21 -0.46326 -0.00041 0.00312 -0.08879 -0.08569 -0.54895 D22 0.44428 0.00072 0.12707 -0.08340 0.04367 0.48795 D23 -2.55273 -0.00356 -0.02743 -0.09022 -0.11760 -2.67033 D24 -1.59859 -0.00036 0.12013 -0.08353 0.03659 -1.56200 D25 1.68758 -0.00465 -0.03436 -0.09036 -0.12468 1.56291 D26 -2.93347 -0.00840 -0.22104 -0.00507 -0.22615 3.12357 D27 0.19366 -0.00670 -0.20849 -0.00719 -0.21573 -0.02206 D28 0.06082 -0.00436 -0.06341 0.00176 -0.06162 -0.00080 D29 -3.09523 -0.00266 -0.05087 -0.00037 -0.05119 3.13676 Item Value Threshold Converged? Maximum Force 0.008918 0.000450 NO RMS Force 0.003131 0.000300 NO Maximum Displacement 0.336343 0.001800 NO RMS Displacement 0.056263 0.001200 NO Predicted change in Energy=-3.969011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.033864 0.009338 0.871355 2 6 0 1.863935 0.451247 0.461894 3 1 0 3.911172 0.627052 0.845260 4 1 0 3.165266 -0.988291 1.250163 5 1 0 1.781313 1.458399 0.090855 6 6 0 0.581785 -0.364655 0.468885 7 6 0 -0.626419 0.432275 -0.067651 8 1 0 0.366713 -0.694910 1.480578 9 1 0 0.715016 -1.253975 -0.139846 10 1 0 -0.762552 1.321986 0.539860 11 1 0 -0.410752 0.760298 -1.080497 12 6 0 -1.903507 -0.385917 -0.070459 13 6 0 -3.111993 0.110448 0.087268 14 1 0 -1.783265 -1.443977 -0.229815 15 1 0 -3.986067 -0.511820 0.060853 16 1 0 -3.279025 1.159364 0.253153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315931 0.000000 3 H 1.073276 2.090229 0.000000 4 H 1.075187 2.094541 1.824735 0.000000 5 H 2.068294 1.076500 2.407606 3.040661 0.000000 6 C 2.512876 1.519755 3.494276 2.770144 2.214791 7 C 3.802405 2.546104 4.632611 4.258113 2.622066 8 H 2.825034 2.143144 3.835937 2.823308 2.927314 9 H 2.827639 2.142402 3.837201 2.829565 2.923557 10 H 4.030596 2.768158 4.734966 4.611905 2.586787 11 H 4.029770 2.765626 4.733427 4.612749 2.581581 12 C 5.041911 3.895877 5.972867 5.272510 4.123763 13 C 6.196496 5.001634 7.082816 6.477927 5.075572 14 H 5.150673 4.168021 6.153988 5.185166 4.607910 15 H 7.085757 5.942294 8.017401 7.265195 6.094697 16 H 6.446495 5.195675 7.234147 6.865518 5.071763 6 7 8 9 10 6 C 0.000000 7 C 1.543608 0.000000 8 H 1.085747 2.157284 0.000000 9 H 1.085908 2.155945 1.749184 0.000000 10 H 2.158016 1.085904 2.495608 3.046437 0.000000 11 H 2.156672 1.086263 3.046505 2.491882 1.750661 12 C 2.543230 1.516707 2.766783 2.759529 2.142709 13 C 3.743708 2.511105 3.832924 4.069303 2.681890 14 H 2.691947 2.210183 2.847622 2.507110 3.047098 15 H 4.588400 3.492143 4.582121 4.763534 3.739430 16 H 4.156323 2.769095 4.270399 4.683056 2.537968 11 12 13 14 15 11 H 0.000000 12 C 2.135955 0.000000 13 C 3.013749 1.315939 0.000000 14 H 2.732449 1.076728 2.069371 0.000000 15 H 3.962807 2.090491 1.073276 2.409511 0.000000 16 H 3.188238 2.093960 1.075008 3.041042 1.824758 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.109645 -0.128992 -0.131580 2 6 0 -1.905122 0.376077 0.028741 3 1 0 -3.989033 0.485017 -0.091686 4 1 0 -3.268777 -1.177334 -0.309580 5 1 0 -1.795580 1.432505 0.204277 6 6 0 -0.617659 -0.430300 -0.014269 7 6 0 0.634033 0.446497 0.203038 8 1 0 -0.535482 -0.932844 -0.973198 9 1 0 -0.646013 -1.199152 0.752058 10 1 0 0.665418 1.215943 -0.562570 11 1 0 0.551475 0.947045 1.163560 12 6 0 1.917874 -0.360413 0.170681 13 6 0 3.081763 0.098942 -0.236811 14 1 0 1.844781 -1.374073 0.526341 15 1 0 3.965234 -0.510355 -0.224269 16 1 0 3.200510 1.102389 -0.603737 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5986932 1.2826718 1.2380014 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2871959696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687109897 A.U. after 11 cycles Convg = 0.5307D-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 0.000014875 -0.000043836 0.000056130 2 6 -0.000081328 0.000154180 -0.000279184 3 1 -0.000011900 -0.000008923 0.000017673 4 1 0.000016450 0.000008043 0.000002959 5 1 0.000009331 0.000008721 -0.000065044 6 6 -0.000288703 -0.000488796 0.000588535 7 6 -0.001237764 0.000274585 0.001581562 8 1 -0.000213407 0.000003958 -0.000271620 9 1 0.000227993 -0.000132617 0.000054602 10 1 -0.000672985 -0.000024786 -0.001130484 11 1 0.000875192 -0.000557263 -0.000778789 12 6 0.001103288 0.000752011 -0.000018277 13 6 -0.000005204 0.000102215 0.001410078 14 1 0.000279218 0.000093324 -0.001068323 15 1 -0.000038546 0.000035627 -0.000247376 16 1 0.000023491 -0.000176443 0.000147558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581562 RMS 0.000532878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001582639 RMS 0.000385132 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 3 2 4 Trust test= 1.09D+00 RLast= 2.19D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00002 0.00232 0.00507 0.01623 0.01879 Eigenvalues --- 0.02965 0.03200 0.03201 0.03551 0.04038 Eigenvalues --- 0.04191 0.05371 0.05468 0.09237 0.09247 Eigenvalues --- 0.12780 0.15709 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.17404 0.21961 0.21998 Eigenvalues --- 0.22038 0.27666 0.28596 0.30385 0.33312 Eigenvalues --- 0.35285 0.35289 0.35293 0.36418 0.36421 Eigenvalues --- 0.36573 0.36582 0.36821 0.36823 0.62452 Eigenvalues --- 0.62953 1.392731000.000001000.000001000.00000 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=-1.96150547D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.05910951 RMS(Int)= 0.00174439 Iteration 2 RMS(Cart)= 0.00252575 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48675 0.00006 0.00000 -0.00015 -0.00015 2.48660 R2 2.02820 -0.00002 0.00000 0.00006 0.00006 2.02826 R3 2.03181 0.00000 0.00000 0.00001 0.00001 2.03182 R4 2.03429 0.00003 0.00000 0.00000 0.00000 2.03429 R5 2.87192 0.00002 0.00000 -0.00006 -0.00006 2.87186 R6 2.91700 0.00004 0.00000 0.00165 0.00165 2.91865 R7 2.05177 -0.00021 0.00000 0.00005 0.00005 2.05182 R8 2.05207 0.00011 0.00000 -0.00014 -0.00014 2.05192 R9 2.05206 -0.00057 0.00000 0.00139 0.00139 2.05345 R10 2.05274 0.00073 0.00000 -0.00095 -0.00095 2.05179 R11 2.86616 -0.00158 0.00000 -0.00293 -0.00293 2.86323 R12 2.48676 0.00016 0.00000 -0.00027 -0.00027 2.48649 R13 2.03472 0.00010 0.00000 0.00032 0.00032 2.03504 R14 2.02820 0.00002 0.00000 -0.00002 -0.00002 2.02818 R15 2.03147 -0.00015 0.00000 -0.00008 -0.00008 2.03139 A1 2.12455 0.00000 0.00000 -0.00004 -0.00004 2.12450 A2 2.12924 0.00002 0.00000 -0.00012 -0.00012 2.12913 A3 2.02939 -0.00002 0.00000 0.00016 0.00016 2.02955 A4 2.08250 0.00003 0.00000 0.00002 0.00002 2.08252 A5 2.17528 -0.00007 0.00000 0.00021 0.00021 2.17548 A6 2.02541 0.00003 0.00000 -0.00023 -0.00023 2.02518 A7 1.96229 -0.00037 0.00000 0.00119 0.00119 1.96348 A8 1.91209 0.00037 0.00000 -0.00095 -0.00095 1.91114 A9 1.91090 -0.00011 0.00000 0.00084 0.00084 1.91174 A10 1.90273 -0.00018 0.00000 0.00114 0.00114 1.90387 A11 1.90075 0.00039 0.00000 -0.00247 -0.00247 1.89828 A12 1.87291 -0.00009 0.00000 0.00019 0.00019 1.87310 A13 1.90357 0.00070 0.00000 -0.00278 -0.00278 1.90079 A14 1.90138 -0.00013 0.00000 0.00125 0.00125 1.90263 A15 1.96188 -0.00078 0.00000 0.00222 0.00222 1.96410 A16 1.87456 -0.00010 0.00000 0.00071 0.00071 1.87527 A17 1.91502 -0.00012 0.00000 0.00386 0.00387 1.91889 A18 1.90535 0.00046 0.00000 -0.00533 -0.00533 1.90002 A19 2.17676 0.00013 0.00000 0.00147 0.00147 2.17823 A20 2.02233 -0.00044 0.00000 -0.00186 -0.00186 2.02047 A21 2.08398 0.00031 0.00000 0.00043 0.00043 2.08440 A22 2.12499 0.00001 0.00000 0.00036 0.00035 2.12534 A23 2.12848 0.00001 0.00000 -0.00091 -0.00091 2.12758 A24 2.02971 -0.00002 0.00000 0.00054 0.00054 2.03024 D1 -0.00044 0.00001 0.00000 -0.00050 -0.00050 -0.00093 D2 3.14111 0.00002 0.00000 -0.00091 -0.00091 3.14020 D3 3.14109 0.00000 0.00000 -0.00017 -0.00017 3.14092 D4 -0.00055 0.00000 0.00000 -0.00058 -0.00058 -0.00113 D5 3.13791 -0.00017 0.00000 -0.00225 -0.00225 3.13566 D6 1.01938 0.00005 0.00000 -0.00383 -0.00383 1.01555 D7 -1.03010 0.00000 0.00000 -0.00400 -0.00400 -1.03410 D8 -0.00373 -0.00016 0.00000 -0.00265 -0.00265 -0.00638 D9 -2.12225 0.00005 0.00000 -0.00423 -0.00423 -2.12648 D10 2.11144 0.00001 0.00000 -0.00440 -0.00440 2.10704 D11 -1.02141 -0.00022 0.00000 -0.00022 -0.00022 -1.02163 D12 1.01974 -0.00001 0.00000 -0.00023 -0.00023 1.01952 D13 3.13388 -0.00003 0.00000 -0.00465 -0.00465 3.12923 D14 1.10245 -0.00012 0.00000 0.00016 0.00016 1.10261 D15 -3.13958 0.00009 0.00000 0.00015 0.00015 -3.13943 D16 -1.02545 0.00007 0.00000 -0.00427 -0.00427 -1.02972 D17 3.14080 -0.00011 0.00000 -0.00035 -0.00035 3.14045 D18 -1.10123 0.00010 0.00000 -0.00036 -0.00036 -1.10159 D19 1.01290 0.00008 0.00000 -0.00478 -0.00478 1.00812 D20 2.60933 -0.00064 0.00000 -0.12323 -0.12323 2.48610 D21 -0.54895 -0.00058 0.00000 -0.12038 -0.12038 -0.66933 D22 0.48795 -0.00092 0.00000 -0.12391 -0.12391 0.36404 D23 -2.67033 -0.00085 0.00000 -0.12106 -0.12107 -2.79139 D24 -1.56200 -0.00100 0.00000 -0.12388 -0.12388 -1.68588 D25 1.56291 -0.00093 0.00000 -0.12103 -0.12103 1.44188 D26 3.12357 -0.00019 0.00000 0.00721 0.00721 3.13078 D27 -0.02206 -0.00012 0.00000 0.00356 0.00356 -0.01850 D28 -0.00080 -0.00025 0.00000 0.00429 0.00429 0.00349 D29 3.13676 -0.00018 0.00000 0.00064 0.00064 3.13740 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.266545 0.001800 NO RMS Displacement 0.059125 0.001200 NO Predicted change in Energy=-5.919630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.022327 0.013238 0.898640 2 6 0 1.861874 0.449643 0.457767 3 1 0 3.903684 0.625054 0.868894 4 1 0 3.141527 -0.973860 1.307868 5 1 0 1.791204 1.446237 0.056951 6 6 0 0.574954 -0.358642 0.466412 7 6 0 -0.621974 0.429655 -0.109242 8 1 0 0.344286 -0.661959 1.483123 9 1 0 0.710685 -1.263652 -0.118023 10 1 0 -0.760644 1.335456 0.474779 11 1 0 -0.390986 0.730481 -1.126603 12 6 0 -1.901761 -0.381380 -0.116834 13 6 0 -3.098633 0.101843 0.138725 14 1 0 -1.793906 -1.423735 -0.364967 15 1 0 -3.975575 -0.516264 0.110164 16 1 0 -3.251576 1.134749 0.394202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315853 0.000000 3 H 1.073309 2.090164 0.000000 4 H 1.075193 2.094408 1.824858 0.000000 5 H 2.068234 1.076498 2.407523 3.040565 0.000000 6 C 2.512917 1.519725 3.494295 2.770170 2.214613 7 C 3.803966 2.547822 4.634275 4.259342 2.623830 8 H 2.823016 2.142449 3.834449 2.820027 2.927803 9 H 2.829796 2.142930 3.838810 2.833044 2.922607 10 H 4.029738 2.768132 4.734549 4.610197 2.588200 11 H 4.033206 2.768479 4.736804 4.616284 2.583613 12 C 5.043169 3.896885 5.973923 5.274046 4.124120 13 C 6.168588 4.982909 7.059699 6.439226 5.071941 14 H 5.182441 4.189410 6.179197 5.230608 4.611698 15 H 7.062061 5.927024 7.997563 7.231669 6.091796 16 H 6.393286 5.159533 7.189080 6.793584 5.063634 6 7 8 9 10 6 C 0.000000 7 C 1.544482 0.000000 8 H 1.085776 2.158913 0.000000 9 H 1.085832 2.154842 1.749271 0.000000 10 H 2.157280 1.086639 2.495455 3.044927 0.000000 11 H 2.157991 1.085760 3.047980 2.491480 1.751304 12 C 2.544564 1.515154 2.771879 2.757404 2.144686 13 C 3.716809 2.510536 3.774187 4.054799 2.664756 14 H 2.727107 2.207686 2.927047 2.521821 3.063647 15 H 4.567173 3.491353 4.535135 4.750967 3.727947 16 H 4.108255 2.768650 4.164628 4.659851 2.500303 11 12 13 14 15 11 H 0.000000 12 C 2.130330 0.000000 13 C 3.054111 1.315796 0.000000 14 H 2.681216 1.076896 2.069639 0.000000 15 H 3.991647 2.090557 1.073266 2.410173 0.000000 16 H 3.264851 2.093276 1.074967 3.040884 1.825019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.102317 -0.137357 -0.157246 2 6 0 -1.903521 0.370981 0.032364 3 1 0 -3.986258 0.469858 -0.113290 4 1 0 -3.251928 -1.181776 -0.364235 5 1 0 -1.803359 1.423235 0.236271 6 6 0 -0.610171 -0.425731 -0.013007 7 6 0 0.634469 0.452945 0.240417 8 1 0 -0.514231 -0.906155 -0.981974 9 1 0 -0.641315 -1.211497 0.735747 10 1 0 0.668560 1.239563 -0.508484 11 1 0 0.538363 0.931034 1.210505 12 6 0 1.923062 -0.343566 0.212351 13 6 0 3.060794 0.086155 -0.289868 14 1 0 1.876637 -1.324664 0.653937 15 1 0 3.948555 -0.516810 -0.275291 16 1 0 3.151088 1.056644 -0.743247 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9588390 1.2866582 1.2469080 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3634368237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687681517 A.U. after 11 cycles Convg = 0.2519D-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 0.000059587 -0.000114395 0.000098703 2 6 -0.000268401 0.000339128 -0.000617288 3 1 -0.000041913 -0.000012799 0.000056542 4 1 0.000038355 0.000011246 -0.000006291 5 1 0.000032126 0.000028136 -0.000089722 6 6 -0.000699665 -0.001141657 0.000331605 7 6 -0.001338008 0.001218401 0.002000139 8 1 -0.000480135 0.000030290 -0.000475192 9 1 0.000523959 -0.000297205 0.000192867 10 1 -0.001168880 -0.000526487 -0.001504650 11 1 0.001549384 -0.000255942 -0.001069954 12 6 0.001542930 0.000477784 0.000713549 13 6 0.000031080 0.000199192 0.001696175 14 1 0.000343575 0.000179272 -0.000946271 15 1 -0.000097518 0.000120044 -0.000519281 16 1 -0.000026477 -0.000255009 0.000139069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000139 RMS 0.000730652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001906490 RMS 0.000580584 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 3 2 4 5 Trust test= 9.66D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Iteration 1 RMS(Cart)= 0.08367494 RMS(Int)= 0.00348134 Iteration 2 RMS(Cart)= 0.00500605 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48660 0.00014 -0.00021 0.00000 -0.00021 2.48640 R2 2.02826 -0.00004 0.00009 0.00000 0.00009 2.02835 R3 2.03182 -0.00001 0.00001 0.00000 0.00001 2.03183 R4 2.03429 0.00006 -0.00001 0.00000 -0.00001 2.03428 R5 2.87186 -0.00002 -0.00008 0.00000 -0.00008 2.87178 R6 2.91865 -0.00025 0.00234 0.00000 0.00234 2.92098 R7 2.05182 -0.00035 0.00008 0.00000 0.00008 2.05190 R8 2.05192 0.00021 -0.00020 0.00000 -0.00020 2.05172 R9 2.05345 -0.00110 0.00196 0.00000 0.00196 2.05541 R10 2.05179 0.00126 -0.00134 0.00000 -0.00134 2.05045 R11 2.86323 -0.00191 -0.00415 0.00000 -0.00415 2.85908 R12 2.48649 0.00036 -0.00038 0.00000 -0.00038 2.48611 R13 2.03504 0.00008 0.00045 0.00000 0.00045 2.03549 R14 2.02818 0.00002 -0.00003 0.00000 -0.00003 2.02815 R15 2.03139 -0.00021 -0.00011 0.00000 -0.00011 2.03129 A1 2.12450 -0.00001 -0.00006 0.00000 -0.00006 2.12445 A2 2.12913 0.00004 -0.00017 0.00000 -0.00017 2.12896 A3 2.02955 -0.00003 0.00023 0.00000 0.00023 2.02978 A4 2.08252 0.00006 0.00003 0.00000 0.00003 2.08254 A5 2.17548 -0.00016 0.00029 0.00000 0.00029 2.17578 A6 2.02518 0.00010 -0.00032 0.00000 -0.00032 2.02486 A7 1.96348 -0.00085 0.00168 0.00000 0.00168 1.96517 A8 1.91114 0.00077 -0.00134 0.00000 -0.00135 1.90979 A9 1.91174 -0.00021 0.00119 0.00000 0.00119 1.91293 A10 1.90387 -0.00038 0.00162 0.00000 0.00162 1.90549 A11 1.89828 0.00089 -0.00349 0.00000 -0.00349 1.89479 A12 1.87310 -0.00020 0.00028 0.00000 0.00028 1.87338 A13 1.90079 0.00154 -0.00394 0.00000 -0.00395 1.89683 A14 1.90263 -0.00038 0.00177 0.00000 0.00178 1.90441 A15 1.96410 -0.00179 0.00314 0.00000 0.00314 1.96725 A16 1.87527 -0.00026 0.00100 0.00000 0.00102 1.87629 A17 1.91889 -0.00037 0.00547 0.00000 0.00548 1.92436 A18 1.90002 0.00132 -0.00754 0.00000 -0.00753 1.89249 A19 2.17823 0.00005 0.00207 0.00000 0.00207 2.18030 A20 2.02047 -0.00050 -0.00263 0.00000 -0.00263 2.01784 A21 2.08440 0.00045 0.00060 0.00000 0.00060 2.08500 A22 2.12534 -0.00002 0.00050 0.00000 0.00050 2.12584 A23 2.12758 0.00009 -0.00128 0.00000 -0.00129 2.12628 A24 2.03024 -0.00007 0.00076 0.00000 0.00075 2.03099 D1 -0.00093 0.00004 -0.00070 0.00000 -0.00070 -0.00164 D2 3.14020 0.00006 -0.00128 0.00000 -0.00128 3.13892 D3 3.14092 0.00000 -0.00024 0.00000 -0.00024 3.14068 D4 -0.00113 0.00002 -0.00082 0.00000 -0.00082 -0.00195 D5 3.13566 -0.00037 -0.00318 0.00000 -0.00318 3.13248 D6 1.01555 0.00014 -0.00542 0.00000 -0.00542 1.01014 D7 -1.03410 0.00005 -0.00566 0.00000 -0.00566 -1.03976 D8 -0.00638 -0.00035 -0.00374 0.00000 -0.00374 -0.01012 D9 -2.12648 0.00016 -0.00598 0.00000 -0.00598 -2.13246 D10 2.10704 0.00008 -0.00622 0.00000 -0.00622 2.10082 D11 -1.02163 -0.00045 -0.00031 0.00000 -0.00031 -1.02194 D12 1.01952 -0.00011 -0.00032 0.00000 -0.00032 1.01919 D13 3.12923 0.00013 -0.00658 0.00000 -0.00657 3.12266 D14 1.10261 -0.00030 0.00023 0.00000 0.00023 1.10284 D15 -3.13943 0.00004 0.00022 0.00000 0.00022 -3.13921 D16 -1.02972 0.00028 -0.00604 0.00000 -0.00603 -1.03575 D17 3.14045 -0.00024 -0.00049 0.00000 -0.00049 3.13996 D18 -1.10159 0.00009 -0.00050 0.00000 -0.00050 -1.10209 D19 1.00812 0.00034 -0.00676 0.00000 -0.00675 1.00137 D20 2.48610 -0.00037 -0.17427 0.00000 -0.17426 2.31184 D21 -0.66933 -0.00037 -0.17024 0.00000 -0.17023 -0.83957 D22 0.36404 -0.00085 -0.17524 0.00000 -0.17526 0.18878 D23 -2.79139 -0.00085 -0.17122 0.00000 -0.17123 -2.96263 D24 -1.68588 -0.00110 -0.17519 0.00000 -0.17518 -1.86106 D25 1.44188 -0.00109 -0.17116 0.00000 -0.17116 1.27072 D26 3.13078 -0.00047 0.01020 0.00000 0.01020 3.14098 D27 -0.01850 -0.00017 0.00504 0.00000 0.00504 -0.01346 D28 0.00349 -0.00046 0.00606 0.00000 0.00606 0.00955 D29 3.13740 -0.00016 0.00090 0.00000 0.00090 3.13830 Item Value Threshold Converged? Maximum Force 0.001906 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.365216 0.001800 NO RMS Displacement 0.083706 0.001200 NO Predicted change in Energy=-7.065000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.003695 0.017712 0.936003 2 6 0 1.858095 0.446904 0.451674 3 1 0 3.892125 0.618986 0.900567 4 1 0 3.103054 -0.952818 1.387950 5 1 0 1.806915 1.426834 0.009001 6 6 0 0.562744 -0.347679 0.463462 7 6 0 -0.616002 0.428717 -0.166627 8 1 0 0.310174 -0.611334 1.486053 9 1 0 0.698930 -1.274502 -0.085400 10 1 0 -0.755195 1.356967 0.382936 11 1 0 -0.363539 0.689559 -1.189150 12 6 0 -1.900959 -0.369874 -0.180002 13 6 0 -3.073157 0.082882 0.209549 14 1 0 -1.818704 -1.378219 -0.549724 15 1 0 -3.954581 -0.528650 0.178095 16 1 0 -3.198109 1.081380 0.587466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315744 0.000000 3 H 1.073356 2.090071 0.000000 4 H 1.075200 2.094220 1.825032 0.000000 5 H 2.068149 1.076495 2.407407 3.040431 0.000000 6 C 2.512976 1.519682 3.494321 2.770207 2.214360 7 C 3.806169 2.550251 4.636627 4.261071 2.626330 8 H 2.820161 2.141462 3.832342 2.815388 2.928488 9 H 2.832847 2.143677 3.841084 2.837966 2.921259 10 H 4.028492 2.768072 4.733935 4.607737 2.590197 11 H 4.038059 2.772515 4.741579 4.621267 2.586505 12 C 5.044930 3.898285 5.975391 5.276215 4.124586 13 C 6.120467 4.950594 7.019976 6.372353 5.065722 14 H 5.235603 4.225248 6.221394 5.306529 4.617966 15 H 7.020723 5.900318 7.963029 7.173136 6.086654 16 H 6.302003 5.097665 7.112190 6.669586 5.050171 6 7 8 9 10 6 C 0.000000 7 C 1.545718 0.000000 8 H 1.085816 2.161216 0.000000 9 H 1.085724 2.153276 1.749396 0.000000 10 H 2.156215 1.087678 2.495213 3.042770 0.000000 11 H 2.159859 1.085049 3.050069 2.490911 1.752223 12 C 2.546443 1.512958 2.779056 2.754400 2.147477 13 C 3.670100 2.509726 3.682164 4.019717 2.650718 14 H 2.785651 2.204149 3.043784 2.562193 3.079310 15 H 4.529946 3.490200 4.461584 4.720264 3.719353 16 H 4.025121 2.768013 3.997598 4.603242 2.466902 11 12 13 14 15 11 H 0.000000 12 C 2.122367 0.000000 13 C 3.109092 1.315594 0.000000 14 H 2.608080 1.077135 2.070016 0.000000 15 H 4.031002 2.090648 1.073251 2.411112 0.000000 16 H 3.368186 2.092305 1.074910 3.040655 1.825385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089693 -0.156470 -0.186924 2 6 0 -1.900582 0.363046 0.030567 3 1 0 -3.981485 0.439675 -0.149345 4 1 0 -3.223074 -1.199540 -0.411135 5 1 0 -1.816455 1.413421 0.250740 6 6 0 -0.597134 -0.417573 -0.002461 7 6 0 0.635094 0.471798 0.280166 8 1 0 -0.482314 -0.887648 -0.974491 9 1 0 -0.628478 -1.210395 0.738652 10 1 0 0.669275 1.265869 -0.462347 11 1 0 0.520451 0.939107 1.252694 12 6 0 1.931884 -0.307520 0.273807 13 6 0 3.024611 0.053877 -0.363475 14 1 0 1.931263 -1.217264 0.850509 15 1 0 3.919106 -0.538431 -0.333182 16 1 0 3.066633 0.952261 -0.952178 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9784919 1.2939043 1.2622178 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5022665433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688325387 A.U. after 12 cycles Convg = 0.5364D-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 0.000121668 -0.000206719 0.000166363 2 6 -0.000514167 0.000577266 -0.001123227 3 1 -0.000085175 -0.000012835 0.000113342 4 1 0.000070371 0.000011834 -0.000021154 5 1 0.000070731 0.000055411 -0.000120812 6 6 -0.001210860 -0.002142654 -0.000084115 7 6 -0.001355642 0.002805235 0.002432729 8 1 -0.000878193 0.000074777 -0.000791143 9 1 0.000913153 -0.000530964 0.000429669 10 1 -0.001760650 -0.001288073 -0.001841382 11 1 0.002452178 0.000254910 -0.001323564 12 6 0.001930689 -0.000048454 0.001388206 13 6 0.000126589 0.000230843 0.002068754 14 1 0.000449858 0.000225637 -0.000534724 15 1 -0.000208162 0.000273541 -0.000745098 16 1 -0.000122390 -0.000279755 -0.000013845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002805235 RMS 0.001057486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003327326 RMS 0.000898121 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.921 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.08381299 RMS(Int)= 0.00347735 Iteration 2 RMS(Cart)= 0.00495180 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48640 0.00026 -0.00021 0.00000 -0.00021 2.48619 R2 2.02835 -0.00008 0.00009 0.00000 0.00009 2.02844 R3 2.03183 -0.00001 0.00001 0.00000 0.00001 2.03185 R4 2.03428 0.00010 -0.00001 0.00000 -0.00001 2.03428 R5 2.87178 -0.00006 -0.00008 0.00000 -0.00008 2.87170 R6 2.92098 -0.00064 0.00234 0.00000 0.00234 2.92332 R7 2.05190 -0.00056 0.00008 0.00000 0.00008 2.05197 R8 2.05172 0.00035 -0.00020 0.00000 -0.00020 2.05152 R9 2.05541 -0.00180 0.00196 0.00000 0.00196 2.05738 R10 2.05045 0.00188 -0.00134 0.00000 -0.00134 2.04910 R11 2.85908 -0.00208 -0.00415 0.00000 -0.00415 2.85493 R12 2.48611 0.00065 -0.00038 0.00000 -0.00038 2.48573 R13 2.03549 0.00001 0.00045 0.00000 0.00045 2.03594 R14 2.02815 0.00004 -0.00003 0.00000 -0.00003 2.02812 R15 2.03129 -0.00025 -0.00011 0.00000 -0.00011 2.03118 A1 2.12445 -0.00002 -0.00006 0.00000 -0.00006 2.12439 A2 2.12896 0.00008 -0.00017 0.00000 -0.00017 2.12879 A3 2.02978 -0.00006 0.00023 0.00000 0.00023 2.03001 A4 2.08254 0.00010 0.00003 0.00000 0.00003 2.08257 A5 2.17578 -0.00030 0.00029 0.00000 0.00029 2.17607 A6 2.02486 0.00020 -0.00032 0.00000 -0.00032 2.02454 A7 1.96517 -0.00151 0.00168 0.00000 0.00168 1.96685 A8 1.90979 0.00136 -0.00135 0.00000 -0.00135 1.90844 A9 1.91293 -0.00036 0.00119 0.00000 0.00119 1.91413 A10 1.90549 -0.00070 0.00162 0.00000 0.00162 1.90711 A11 1.89479 0.00161 -0.00349 0.00000 -0.00349 1.89131 A12 1.87338 -0.00035 0.00028 0.00000 0.00028 1.87366 A13 1.89683 0.00270 -0.00395 0.00000 -0.00397 1.89286 A14 1.90441 -0.00073 0.00178 0.00000 0.00178 1.90619 A15 1.96725 -0.00333 0.00314 0.00000 0.00314 1.97038 A16 1.87629 -0.00052 0.00102 0.00000 0.00104 1.87732 A17 1.92436 -0.00065 0.00548 0.00000 0.00549 1.92985 A18 1.89249 0.00261 -0.00753 0.00000 -0.00752 1.88496 A19 2.18030 -0.00012 0.00207 0.00000 0.00206 2.18236 A20 2.01784 -0.00051 -0.00263 0.00000 -0.00263 2.01521 A21 2.08500 0.00063 0.00060 0.00000 0.00060 2.08560 A22 2.12584 -0.00005 0.00050 0.00000 0.00049 2.12633 A23 2.12628 0.00020 -0.00129 0.00000 -0.00130 2.12499 A24 2.03099 -0.00014 0.00075 0.00000 0.00075 2.03174 D1 -0.00164 0.00007 -0.00070 0.00000 -0.00070 -0.00234 D2 3.13892 0.00013 -0.00128 0.00000 -0.00128 3.13763 D3 3.14068 0.00000 -0.00024 0.00000 -0.00024 3.14044 D4 -0.00195 0.00005 -0.00082 0.00000 -0.00082 -0.00278 D5 3.13248 -0.00066 -0.00318 0.00000 -0.00318 3.12930 D6 1.01014 0.00028 -0.00542 0.00000 -0.00542 1.00472 D7 -1.03976 0.00012 -0.00566 0.00000 -0.00566 -1.04542 D8 -0.01012 -0.00061 -0.00374 0.00000 -0.00374 -0.01387 D9 -2.13246 0.00033 -0.00598 0.00000 -0.00598 -2.13844 D10 2.10082 0.00017 -0.00622 0.00000 -0.00622 2.09460 D11 -1.02194 -0.00076 -0.00031 0.00000 -0.00032 -1.02227 D12 1.01919 -0.00027 -0.00032 0.00000 -0.00033 1.01887 D13 3.12266 0.00036 -0.00657 0.00000 -0.00657 3.11609 D14 1.10284 -0.00053 0.00023 0.00000 0.00023 1.10306 D15 -3.13921 -0.00004 0.00022 0.00000 0.00022 -3.13899 D16 -1.03575 0.00059 -0.00603 0.00000 -0.00602 -1.04177 D17 3.13996 -0.00044 -0.00049 0.00000 -0.00050 3.13946 D18 -1.10209 0.00005 -0.00050 0.00000 -0.00050 -1.10260 D19 1.00137 0.00068 -0.00675 0.00000 -0.00675 0.99462 D20 2.31184 0.00010 -0.17426 0.00000 -0.17424 2.13761 D21 -0.83957 0.00010 -0.17023 0.00000 -0.17022 -1.00979 D22 0.18878 -0.00061 -0.17526 0.00000 -0.17527 0.01351 D23 -2.96263 -0.00061 -0.17123 0.00000 -0.17126 -3.13388 D24 -1.86106 -0.00115 -0.17518 0.00000 -0.17517 -2.03623 D25 1.27072 -0.00115 -0.17116 0.00000 -0.17116 1.09956 D26 3.14098 -0.00071 0.01020 0.00000 0.01020 -3.13200 D27 -0.01346 -0.00005 0.00504 0.00000 0.00505 -0.00841 D28 0.00955 -0.00070 0.00606 0.00000 0.00606 0.01561 D29 3.13830 -0.00005 0.00090 0.00000 0.00090 3.13920 Item Value Threshold Converged? Maximum Force 0.003327 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.346047 0.001800 NO RMS Displacement 0.083844 0.001200 NO Predicted change in Energy=-3.679699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.982782 0.021049 0.971669 2 6 0 1.853466 0.443525 0.445313 3 1 0 3.879759 0.609158 0.929781 4 1 0 3.059604 -0.930752 1.465882 5 1 0 1.824482 1.404565 -0.038832 6 6 0 0.547825 -0.333873 0.461417 7 6 0 -0.610479 0.430762 -0.221762 8 1 0 0.274051 -0.555930 1.488462 9 1 0 0.680675 -1.281961 -0.050486 10 1 0 -0.746411 1.380998 0.291928 11 1 0 -0.337279 0.649745 -1.248016 12 6 0 -1.902126 -0.352650 -0.239493 13 6 0 -3.040635 0.056348 0.277008 14 1 0 -1.854418 -1.313570 -0.724356 15 1 0 -3.927115 -0.547654 0.242754 16 1 0 -3.128695 1.007103 0.770586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315634 0.000000 3 H 1.073403 2.089978 0.000000 4 H 1.075208 2.094032 1.825207 0.000000 5 H 2.068064 1.076492 2.407290 3.040296 0.000000 6 C 2.513035 1.519640 3.494346 2.770244 2.214107 7 C 3.808368 2.552679 4.638977 4.262789 2.628838 8 H 2.817304 2.140472 3.830233 2.810749 2.929165 9 H 2.835901 2.144424 3.843357 2.842891 2.919907 10 H 4.027206 2.767985 4.733290 4.605226 2.592190 11 H 4.042903 2.776554 4.746351 4.626232 2.589419 12 C 5.046671 3.899657 5.976827 5.278378 4.125007 13 C 6.063444 4.912276 6.973060 6.292909 5.058341 14 H 5.296811 4.266604 6.270074 5.393636 4.625203 15 H 6.971471 5.868439 7.921963 7.103313 6.080405 16 H 6.193778 5.024475 7.021548 6.521792 5.034591 6 7 8 9 10 6 C 0.000000 7 C 1.546954 0.000000 8 H 1.085856 2.163520 0.000000 9 H 1.085617 2.151704 1.749522 0.000000 10 H 2.155123 1.088717 2.494940 3.040587 0.000000 11 H 2.161729 1.084338 3.052161 2.490340 1.753153 12 C 2.548310 1.510762 2.786198 2.751400 2.150260 13 C 3.614322 2.508908 3.581849 3.968182 2.649223 14 H 2.852478 2.200608 3.162430 2.623317 3.085645 15 H 4.485376 3.489004 4.381969 4.675138 3.720080 16 H 3.925634 2.767370 3.812755 4.519433 2.458493 11 12 13 14 15 11 H 0.000000 12 C 2.114393 0.000000 13 C 3.160056 1.315392 0.000000 14 H 2.535850 1.077374 2.070390 0.000000 15 H 4.067318 2.090734 1.073237 2.412053 0.000000 16 H 3.463302 2.091329 1.074853 3.040420 1.825746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074857 -0.191755 -0.200479 2 6 0 -1.896901 0.355004 0.010156 3 1 0 -3.975867 0.391662 -0.200948 4 1 0 -3.189389 -1.245606 -0.380349 5 1 0 -1.831436 1.415217 0.184791 6 6 0 -0.581633 -0.405893 0.030438 7 6 0 0.635888 0.513609 0.285823 8 1 0 -0.449385 -0.920912 -0.916320 9 1 0 -0.608698 -1.161773 0.809204 10 1 0 0.665678 1.270992 -0.495706 11 1 0 0.504198 1.025453 1.232641 12 6 0 1.942323 -0.243019 0.341890 13 6 0 2.981583 -0.013845 -0.431204 14 1 0 1.996071 -1.019899 1.086405 15 1 0 3.883561 -0.590118 -0.352577 16 1 0 2.966854 0.750375 -1.186888 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9816905 1.3034418 1.2797926 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6776044071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688636234 A.U. after 12 cycles Convg = 0.7802D-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 0.000185210 -0.000287892 0.000241127 2 6 -0.000744643 0.000782728 -0.001643044 3 1 -0.000128513 -0.000007753 0.000170725 4 1 0.000103553 0.000007387 -0.000036323 5 1 0.000118555 0.000079646 -0.000147653 6 6 -0.001636125 -0.003145879 -0.000542335 7 6 -0.001012746 0.004695466 0.002687155 8 1 -0.001296618 0.000112002 -0.001126270 9 1 0.001261931 -0.000752446 0.000705424 10 1 -0.002220850 -0.002077253 -0.002013206 11 1 0.003333490 0.000859737 -0.001387053 12 6 0.001840456 -0.000824899 0.001666203 13 6 0.000278457 0.000133194 0.002391573 14 1 0.000511862 0.000138217 0.000094042 15 1 -0.000322410 0.000440505 -0.000825820 16 1 -0.000271609 -0.000152760 -0.000234545 ------------------------------------------------------------------- Cartesian Forces: Max 0.004695466 RMS 0.001399988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004894991 RMS 0.001225391 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Eigenvalues --- 0.00181 0.00233 0.00500 0.00568 0.01625 Eigenvalues --- 0.02315 0.03200 0.03201 0.03241 0.03991 Eigenvalues --- 0.04040 0.05373 0.05389 0.09276 0.09323 Eigenvalues --- 0.12804 0.14699 0.15980 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16134 0.21982 0.21998 Eigenvalues --- 0.22060 0.25285 0.28369 0.30367 0.31436 Eigenvalues --- 0.35275 0.35288 0.35298 0.36328 0.36425 Eigenvalues --- 0.36498 0.36582 0.36657 0.36822 0.36845 Eigenvalues --- 0.62955 0.629781000.000001000.000001000.00000 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=-1.16750256D-03. Quartic linear search produced a step of 0.23743. Iteration 1 RMS(Cart)= 0.06655602 RMS(Int)= 0.00417846 Iteration 2 RMS(Cart)= 0.00499297 RMS(Int)= 0.00056313 Iteration 3 RMS(Cart)= 0.00003114 RMS(Int)= 0.00056253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48619 0.00038 -0.00005 0.00123 0.00118 2.48737 R2 2.02844 -0.00012 0.00002 -0.00047 -0.00045 2.02799 R3 2.03185 -0.00002 0.00000 -0.00010 -0.00010 2.03175 R4 2.03428 0.00013 0.00000 0.00036 0.00036 2.03463 R5 2.87170 -0.00009 -0.00002 0.00115 0.00114 2.87284 R6 2.92332 -0.00106 0.00055 -0.00683 -0.00628 2.91704 R7 2.05197 -0.00076 0.00002 -0.00355 -0.00353 2.04844 R8 2.05152 0.00048 -0.00005 0.00206 0.00201 2.05353 R9 2.05738 -0.00249 0.00047 -0.01507 -0.01461 2.04277 R10 2.04910 0.00233 -0.00032 0.01419 0.01387 2.06297 R11 2.85493 -0.00164 -0.00099 -0.00824 -0.00922 2.84570 R12 2.48573 0.00093 -0.00009 0.00259 0.00250 2.48823 R13 2.03594 -0.00014 0.00011 -0.00078 -0.00068 2.03527 R14 2.02812 0.00004 -0.00001 0.00039 0.00038 2.02851 R15 2.03118 -0.00022 -0.00003 -0.00139 -0.00141 2.02977 A1 2.12439 -0.00003 -0.00001 0.00039 0.00037 2.12475 A2 2.12879 0.00011 -0.00004 0.00120 0.00116 2.12995 A3 2.03001 -0.00008 0.00005 -0.00158 -0.00153 2.02847 A4 2.08257 0.00012 0.00001 0.00052 0.00052 2.08309 A5 2.17607 -0.00044 0.00007 -0.00228 -0.00222 2.17385 A6 2.02454 0.00031 -0.00008 0.00177 0.00169 2.02623 A7 1.96685 -0.00214 0.00040 -0.01333 -0.01293 1.95393 A8 1.90844 0.00196 -0.00032 0.01956 0.01915 1.92758 A9 1.91413 -0.00050 0.00028 -0.01060 -0.01024 1.90389 A10 1.90711 -0.00106 0.00038 -0.01722 -0.01676 1.89035 A11 1.89131 0.00229 -0.00083 0.02545 0.02466 1.91597 A12 1.87366 -0.00049 0.00007 -0.00357 -0.00339 1.87027 A13 1.89286 0.00380 -0.00094 0.04449 0.04348 1.93634 A14 1.90619 -0.00110 0.00042 -0.02427 -0.02368 1.88251 A15 1.97038 -0.00489 0.00074 -0.03472 -0.03400 1.93638 A16 1.87732 -0.00080 0.00025 0.00468 0.00516 1.88248 A17 1.92985 -0.00085 0.00130 -0.02184 -0.02013 1.90972 A18 1.88496 0.00395 -0.00179 0.03266 0.03045 1.91541 A19 2.18236 -0.00043 0.00049 -0.00563 -0.00765 2.17471 A20 2.01521 -0.00029 -0.00063 -0.00457 -0.00768 2.00753 A21 2.08560 0.00073 0.00014 0.00954 0.00709 2.09269 A22 2.12633 -0.00006 0.00012 -0.00041 -0.00046 2.12587 A23 2.12499 0.00029 -0.00031 0.00419 0.00371 2.12870 A24 2.03174 -0.00022 0.00018 -0.00325 -0.00324 2.02850 D1 -0.00234 0.00011 -0.00017 0.00333 0.00316 0.00082 D2 3.13763 0.00019 -0.00030 0.01206 0.01175 -3.13380 D3 3.14044 0.00001 -0.00006 -0.00275 -0.00281 3.13763 D4 -0.00278 0.00009 -0.00020 0.00598 0.00578 0.00301 D5 3.12930 -0.00096 -0.00076 -0.01955 -0.02038 3.10892 D6 1.00472 0.00044 -0.00129 -0.00251 -0.00376 1.00097 D7 -1.04542 0.00018 -0.00134 -0.00347 -0.00479 -1.05021 D8 -0.01387 -0.00088 -0.00089 -0.01108 -0.01204 -0.02591 D9 -2.13844 0.00052 -0.00142 0.00596 0.00458 -2.13386 D10 2.09460 0.00026 -0.00148 0.00500 0.00355 2.09815 D11 -1.02227 -0.00103 -0.00008 -0.02576 -0.02604 -1.04830 D12 1.01887 -0.00046 -0.00008 -0.00861 -0.00900 1.00987 D13 3.11609 0.00061 -0.00156 -0.00660 -0.00789 3.10820 D14 1.10306 -0.00072 0.00005 -0.02196 -0.02196 1.08111 D15 -3.13899 -0.00015 0.00005 -0.00481 -0.00491 3.13928 D16 -1.04177 0.00091 -0.00143 -0.00280 -0.00381 -1.04558 D17 3.13946 -0.00061 -0.00012 -0.02144 -0.02168 3.11777 D18 -1.10260 -0.00004 -0.00012 -0.00429 -0.00464 -1.10724 D19 0.99462 0.00103 -0.00160 -0.00228 -0.00353 0.99109 D20 2.13761 0.00061 -0.04137 0.00992 -0.03137 2.10624 D21 -1.00979 0.00070 -0.04042 -0.12430 -0.16407 -1.17386 D22 0.01351 -0.00025 -0.04161 -0.00732 -0.04944 -0.03593 D23 -3.13388 -0.00016 -0.04066 -0.14154 -0.18214 2.96716 D24 -2.03623 -0.00114 -0.04159 -0.02004 -0.06206 -2.09829 D25 1.09956 -0.00106 -0.04064 -0.15426 -0.19476 0.90480 D26 -3.13200 -0.00081 0.00242 -0.19184 -0.18968 2.96151 D27 -0.00841 0.00022 0.00120 -0.15550 -0.15456 -0.16297 D28 0.01561 -0.00089 0.00144 -0.05257 -0.05087 -0.03527 D29 3.13920 0.00013 0.00021 -0.01623 -0.01576 3.12344 Item Value Threshold Converged? Maximum Force 0.004895 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.313304 0.001800 NO RMS Displacement 0.066620 0.001200 NO Predicted change in Energy=-6.787280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.967585 0.028354 0.979333 2 6 0 1.845635 0.436530 0.425119 3 1 0 3.867181 0.611281 0.928311 4 1 0 3.034821 -0.903436 1.511503 5 1 0 1.826186 1.379251 -0.094635 6 6 0 0.534279 -0.331433 0.466459 7 6 0 -0.606024 0.435571 -0.236546 8 1 0 0.237206 -0.518413 1.492039 9 1 0 0.673972 -1.298886 -0.008305 10 1 0 -0.777173 1.392370 0.236503 11 1 0 -0.298429 0.621964 -1.267273 12 6 0 -1.881481 -0.364873 -0.223099 13 6 0 -3.010090 0.035989 0.323978 14 1 0 -1.862198 -1.262628 -0.817766 15 1 0 -3.932166 -0.491551 0.169854 16 1 0 -3.063818 0.916773 0.936379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316257 0.000000 3 H 1.073164 2.090548 0.000000 4 H 1.075155 2.095209 1.824090 0.000000 5 H 2.069087 1.076682 2.408705 3.041568 0.000000 6 C 2.512661 1.520240 3.494318 2.769840 2.215917 7 C 3.796692 2.539376 4.625725 4.254922 2.612722 8 H 2.831393 2.153433 3.843269 2.824052 2.939986 9 H 2.828012 2.138298 3.837001 2.835455 2.916756 10 H 4.054078 2.797915 4.760118 4.629001 2.624367 11 H 4.008299 2.737807 4.708823 4.599891 2.542155 12 C 5.011378 3.867017 5.943546 5.241080 4.099422 13 C 6.013497 4.873267 6.927701 6.231668 5.036780 14 H 5.312532 4.263792 6.275835 5.434639 4.594193 15 H 6.966500 5.857429 7.913363 7.106939 6.060401 16 H 6.096634 4.959308 6.937733 6.390408 5.018865 6 7 8 9 10 6 C 0.000000 7 C 1.543632 0.000000 8 H 1.083986 2.146888 0.000000 9 H 1.086683 2.167677 1.746692 0.000000 10 H 2.178137 1.080987 2.501285 3.067346 0.000000 11 H 2.146671 1.091676 3.033342 2.494039 1.756151 12 C 2.512469 1.505882 2.730221 2.729259 2.125708 13 C 3.566210 2.500678 3.495234 3.932508 2.614066 14 H 2.873927 2.190814 3.208824 2.662461 3.055778 15 H 4.479145 3.476771 4.374078 4.679747 3.675266 16 H 3.837335 2.765512 3.642152 4.446644 2.438188 11 12 13 14 15 11 H 0.000000 12 C 2.137802 0.000000 13 C 3.198211 1.316717 0.000000 14 H 2.489802 1.077016 2.075486 0.000000 15 H 4.063163 2.091834 1.073441 2.419653 0.000000 16 H 3.548291 2.094021 1.074106 3.044783 1.823449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057241 -0.216612 -0.195942 2 6 0 -1.885103 0.350800 -0.004449 3 1 0 -3.961973 0.358645 -0.243064 4 1 0 -3.163190 -1.279527 -0.318183 5 1 0 -1.828572 1.419986 0.109090 6 6 0 -0.564698 -0.399579 0.063320 7 6 0 0.632990 0.555866 0.251656 8 1 0 -0.406082 -0.969526 -0.844991 9 1 0 -0.601336 -1.109676 0.885086 10 1 0 0.701390 1.256175 -0.568967 11 1 0 0.464697 1.127437 1.166391 12 6 0 1.922938 -0.213196 0.362378 13 6 0 2.949145 -0.073087 -0.450647 14 1 0 2.019522 -0.815404 1.250061 15 1 0 3.902539 -0.519274 -0.240334 16 1 0 2.884814 0.506014 -1.352981 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5791093 1.3208549 1.2993068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2408371747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687032585 A.U. after 13 cycles Convg = 0.2511D-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 -0.000001697 0.000568861 -0.000033462 2 6 0.000905485 -0.000721416 0.002513443 3 1 0.000254315 -0.000065550 -0.000286463 4 1 -0.000139388 -0.000012087 -0.000007077 5 1 0.000000083 -0.000240217 -0.000149984 6 6 0.003183001 0.003008267 0.001351181 7 6 0.003212453 -0.007925026 0.001337694 8 1 0.001513256 0.000052932 0.001026848 9 1 -0.001910566 0.000829291 -0.000776404 10 1 0.002594512 0.001808950 0.002362077 11 1 -0.003906179 -0.000264955 0.002283398 12 6 -0.005847314 0.006951412 -0.014106861 13 6 0.000191596 -0.002180395 0.001153147 14 1 -0.000649488 -0.000980951 0.001382174 15 1 0.001027463 -0.003260114 0.004755376 16 1 -0.000427531 0.002430998 -0.002805084 ------------------------------------------------------------------- Cartesian Forces: Max 0.014106861 RMS 0.003187735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007261000 RMS 0.001995808 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 6 8 7 Trust test=-2.36D+00 RLast= 4.22D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00191 0.00233 0.00507 0.01624 0.02160 Eigenvalues --- 0.03059 0.03200 0.03202 0.03734 0.04100 Eigenvalues --- 0.04190 0.05378 0.05416 0.09040 0.09169 Eigenvalues --- 0.12691 0.14133 0.15954 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.21925 0.21996 Eigenvalues --- 0.22066 0.24460 0.28494 0.30357 0.31679 Eigenvalues --- 0.35254 0.35288 0.35296 0.35994 0.36425 Eigenvalues --- 0.36434 0.36582 0.36613 0.36822 0.36837 Eigenvalues --- 0.62907 0.629551000.000001000.000001000.00000 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=-3.55063867D-04. Quartic linear search produced a step of -0.78705. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.04247860 RMS(Int)= 0.00238278 Iteration 2 RMS(Cart)= 0.00269904 RMS(Int)= 0.00020668 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00020664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48737 -0.00019 -0.00093 0.00025 -0.00067 2.48669 R2 2.02799 0.00019 0.00036 -0.00007 0.00028 2.02827 R3 2.03175 0.00000 0.00008 -0.00002 0.00006 2.03181 R4 2.03463 -0.00014 -0.00028 0.00016 -0.00012 2.03451 R5 2.87284 0.00059 -0.00089 0.00015 -0.00075 2.87209 R6 2.91704 0.00277 0.00494 0.00059 0.00553 2.92257 R7 2.04844 0.00055 0.00278 -0.00114 0.00164 2.05008 R8 2.05353 -0.00064 -0.00159 0.00042 -0.00116 2.05237 R9 2.04277 0.00222 0.01150 -0.00224 0.00926 2.05203 R10 2.06297 -0.00330 -0.01091 0.00138 -0.00953 2.05344 R11 2.84570 0.00317 0.00726 -0.00066 0.00660 2.85230 R12 2.48823 -0.00031 -0.00197 0.00110 -0.00087 2.48736 R13 2.03527 0.00004 0.00053 -0.00017 0.00036 2.03562 R14 2.02851 0.00004 -0.00030 0.00015 -0.00015 2.02836 R15 2.02977 0.00042 0.00111 0.00004 0.00116 2.03092 A1 2.12475 0.00012 -0.00029 -0.00001 -0.00029 2.12446 A2 2.12995 -0.00020 -0.00091 0.00014 -0.00077 2.12918 A3 2.02847 0.00008 0.00121 -0.00013 0.00107 2.02955 A4 2.08309 -0.00032 -0.00041 -0.00004 -0.00045 2.08264 A5 2.17385 0.00077 0.00175 -0.00059 0.00116 2.17501 A6 2.02623 -0.00045 -0.00133 0.00063 -0.00070 2.02553 A7 1.95393 0.00302 0.01017 -0.00319 0.00699 1.96092 A8 1.92758 -0.00236 -0.01507 0.00431 -0.01070 1.91689 A9 1.90389 0.00064 0.00806 -0.00001 0.00802 1.91190 A10 1.89035 0.00086 0.01319 -0.00666 0.00649 1.89684 A11 1.91597 -0.00292 -0.01941 0.00656 -0.01288 1.90308 A12 1.87027 0.00062 0.00267 -0.00087 0.00174 1.87201 A13 1.93634 -0.00468 -0.03422 0.00586 -0.02829 1.90806 A14 1.88251 0.00152 0.01864 -0.00414 0.01437 1.89688 A15 1.93638 0.00546 0.02676 -0.01142 0.01533 1.95172 A16 1.88248 0.00075 -0.00406 0.00080 -0.00335 1.87913 A17 1.90972 0.00088 0.01584 -0.00416 0.01148 1.92120 A18 1.91541 -0.00411 -0.02397 0.01366 -0.01014 1.90527 A19 2.17471 0.00142 0.00602 0.00236 0.00748 2.18219 A20 2.00753 0.00103 0.00605 0.00139 0.00654 2.01406 A21 2.09269 -0.00195 -0.00558 0.00071 -0.00577 2.08692 A22 2.12587 0.00036 0.00036 0.00081 0.00127 2.12714 A23 2.12870 -0.00050 -0.00292 -0.00038 -0.00320 2.12550 A24 2.02850 0.00016 0.00255 -0.00061 0.00204 2.03054 D1 0.00082 -0.00017 -0.00249 0.00076 -0.00173 -0.00091 D2 -3.13380 -0.00041 -0.00925 0.00190 -0.00735 -3.14115 D3 3.13763 0.00010 0.00221 0.00000 0.00221 3.13984 D4 0.00301 -0.00014 -0.00455 0.00114 -0.00341 -0.00040 D5 3.10892 0.00098 0.01604 -0.01960 -0.00353 3.10539 D6 1.00097 -0.00053 0.00296 -0.01197 -0.00904 0.99193 D7 -1.05021 -0.00029 0.00377 -0.01343 -0.00966 -1.05987 D8 -0.02591 0.00075 0.00948 -0.01849 -0.00898 -0.03489 D9 -2.13386 -0.00075 -0.00361 -0.01085 -0.01449 -2.14835 D10 2.09815 -0.00052 -0.00280 -0.01231 -0.01511 2.08304 D11 -1.04830 0.00121 0.02049 -0.01628 0.00433 -1.04397 D12 1.00987 0.00038 0.00708 -0.01448 -0.00725 1.00262 D13 3.10820 -0.00045 0.00621 -0.00716 -0.00109 3.10711 D14 1.08111 0.00078 0.01728 -0.01746 -0.00015 1.08095 D15 3.13928 -0.00005 0.00387 -0.01566 -0.01173 3.12755 D16 -1.04558 -0.00089 0.00299 -0.00834 -0.00557 -1.05115 D17 3.11777 0.00040 0.01707 -0.01867 -0.00153 3.11625 D18 -1.10724 -0.00043 0.00365 -0.01687 -0.01311 -1.12034 D19 0.99109 -0.00126 0.00278 -0.00955 -0.00694 0.98415 D20 2.10624 -0.00321 0.02469 -0.09584 -0.07140 2.03484 D21 -1.17386 0.00080 0.12913 -0.05852 0.07041 -1.10345 D22 -0.03593 -0.00155 0.03891 -0.09280 -0.05378 -0.08971 D23 2.96716 0.00246 0.14335 -0.05548 0.08803 3.05519 D24 -2.09829 -0.00055 0.04885 -0.09938 -0.05046 -2.14875 D25 0.90480 0.00346 0.15329 -0.06206 0.09135 0.99614 D26 2.96151 0.00726 0.14928 0.03243 0.18168 -3.14000 D27 -0.16297 0.00540 0.12165 0.04595 0.16757 0.00459 D28 -0.03527 0.00283 0.04004 -0.00665 0.03343 -0.00184 D29 3.12344 0.00097 0.01240 0.00688 0.01931 -3.14043 Item Value Threshold Converged? Maximum Force 0.007261 0.000450 NO RMS Force 0.001996 0.000300 NO Maximum Displacement 0.220917 0.001800 NO RMS Displacement 0.042429 0.001200 NO Predicted change in Energy=-3.194652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961003 0.019554 0.995238 2 6 0 1.848020 0.435211 0.429471 3 1 0 3.865820 0.595171 0.950788 4 1 0 3.015635 -0.913012 1.527558 5 1 0 1.841311 1.377260 -0.091688 6 6 0 0.531925 -0.324600 0.452017 7 6 0 -0.605208 0.447554 -0.256886 8 1 0 0.235049 -0.516053 1.477745 9 1 0 0.660593 -1.288571 -0.031456 10 1 0 -0.755160 1.401816 0.239148 11 1 0 -0.301973 0.651865 -1.280154 12 6 0 -1.893977 -0.338018 -0.269481 13 6 0 -3.008234 0.028720 0.327563 14 1 0 -1.863982 -1.266159 -0.815400 15 1 0 -3.897205 -0.571421 0.286759 16 1 0 -3.078133 0.947547 0.880634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315900 0.000000 3 H 1.073315 2.090185 0.000000 4 H 1.075187 2.094474 1.824854 0.000000 5 H 2.068449 1.076619 2.407707 3.040779 0.000000 6 C 2.512758 1.519845 3.494225 2.769807 2.215047 7 C 3.803795 2.547463 4.633611 4.259798 2.622422 8 H 2.819665 2.146033 3.833405 2.809219 2.937317 9 H 2.838517 2.143330 3.845357 2.849174 2.916227 10 H 4.036358 2.783360 4.744529 4.608397 2.617578 11 H 4.027932 2.755400 4.727665 4.619373 2.555840 12 C 5.029731 3.884451 5.961137 5.259681 4.114142 13 C 6.006469 4.874303 6.925453 6.214004 5.050982 14 H 5.311492 4.268878 6.278105 5.424465 4.608754 15 H 6.919986 5.834491 7.878225 7.031616 6.072161 16 H 6.111094 4.973231 6.953242 6.404233 5.032990 6 7 8 9 10 6 C 0.000000 7 C 1.546556 0.000000 8 H 1.084853 2.154882 0.000000 9 H 1.086067 2.160371 1.748016 0.000000 10 H 2.163889 1.085887 2.488546 3.052174 0.000000 11 H 2.156220 1.086633 3.042767 2.500214 1.753877 12 C 2.530956 1.509373 2.759936 2.736061 2.140708 13 C 3.559923 2.508294 3.484047 3.914644 2.639992 14 H 2.869364 2.198468 3.197984 2.643586 3.075654 15 H 4.439079 3.488711 4.300818 4.624834 3.710577 16 H 3.851570 2.767544 3.670946 4.450865 2.452360 11 12 13 14 15 11 H 0.000000 12 C 2.129742 0.000000 13 C 3.208880 1.316255 0.000000 14 H 2.516879 1.077206 2.071807 0.000000 15 H 4.108203 2.092081 1.073360 2.414831 0.000000 16 H 3.530367 2.092287 1.074717 3.041576 1.825056 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056211 -0.238987 -0.192525 2 6 0 -1.889835 0.346059 -0.022575 3 1 0 -3.965704 0.326194 -0.265986 4 1 0 -3.152263 -1.307333 -0.266284 5 1 0 -1.843116 1.419596 0.044089 6 6 0 -0.563747 -0.388059 0.089176 7 6 0 0.633995 0.579724 0.232858 8 1 0 -0.409011 -1.004286 -0.790158 9 1 0 -0.587472 -1.052362 0.948059 10 1 0 0.677338 1.229322 -0.636219 11 1 0 0.472155 1.206727 1.105467 12 6 0 1.938979 -0.162066 0.390880 13 6 0 2.943049 -0.114053 -0.458864 14 1 0 2.020445 -0.770218 1.276254 15 1 0 3.849875 -0.664871 -0.296481 16 1 0 2.900376 0.481525 -1.352442 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2281010 1.3194798 1.2976983 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0245162916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688972914 A.U. after 11 cycles Convg = 0.4648D-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 0.000064693 0.000042206 0.000141953 2 6 -0.000061742 0.000121713 -0.000034447 3 1 0.000023531 -0.000044353 -0.000021460 4 1 0.000012153 0.000026064 0.000009343 5 1 0.000044276 -0.000114363 -0.000140246 6 6 -0.000425115 -0.000567687 0.000319896 7 6 -0.000634564 0.001046742 0.000327545 8 1 -0.000000113 -0.000109448 -0.000124905 9 1 0.000021302 0.000083459 -0.000049018 10 1 -0.000191823 -0.000719475 -0.000339701 11 1 0.000365989 0.000285029 -0.000235996 12 6 -0.000063500 -0.000325442 -0.000350176 13 6 0.000641647 0.000412739 0.000264530 14 1 0.000180497 -0.000009694 0.000185033 15 1 0.000132389 -0.000101925 0.000128924 16 1 -0.000109618 -0.000025565 -0.000081275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046742 RMS 0.000298920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001295860 RMS 0.000282344 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 8 7 9 Trust test= 1.05D+00 RLast= 2.62D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00193 0.00234 0.00499 0.01626 0.02082 Eigenvalues --- 0.03047 0.03200 0.03205 0.03664 0.04066 Eigenvalues --- 0.04110 0.05367 0.05401 0.09156 0.09221 Eigenvalues --- 0.12720 0.14323 0.15986 0.15988 0.16000 Eigenvalues --- 0.16000 0.16013 0.16186 0.21111 0.21996 Eigenvalues --- 0.22160 0.23414 0.28595 0.30325 0.31225 Eigenvalues --- 0.34773 0.35289 0.35294 0.35549 0.36423 Eigenvalues --- 0.36433 0.36582 0.36590 0.36825 0.36827 Eigenvalues --- 0.62933 0.631151000.000001000.000001000.00000 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=-4.41146100D-05. Quartic linear search produced a step of 0.15917. Iteration 1 RMS(Cart)= 0.02190533 RMS(Int)= 0.00016796 Iteration 2 RMS(Cart)= 0.00026048 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48669 0.00013 0.00008 0.00016 0.00024 2.48693 R2 2.02827 0.00000 -0.00003 0.00003 0.00000 2.02827 R3 2.03181 -0.00002 -0.00001 -0.00005 -0.00005 2.03175 R4 2.03451 -0.00003 0.00004 -0.00015 -0.00011 2.03440 R5 2.87209 0.00009 0.00006 0.00033 0.00039 2.87248 R6 2.92257 0.00009 -0.00012 0.00090 0.00079 2.92335 R7 2.05008 -0.00010 -0.00030 -0.00008 -0.00038 2.04970 R8 2.05237 -0.00005 0.00014 -0.00034 -0.00020 2.05217 R9 2.05203 -0.00076 -0.00085 -0.00153 -0.00238 2.04965 R10 2.05344 0.00038 0.00069 0.00034 0.00103 2.05447 R11 2.85230 -0.00064 -0.00042 -0.00174 -0.00215 2.85015 R12 2.48736 -0.00034 0.00026 -0.00078 -0.00052 2.48684 R13 2.03562 -0.00008 -0.00005 -0.00021 -0.00026 2.03537 R14 2.02836 -0.00006 0.00004 -0.00020 -0.00016 2.02820 R15 2.03092 -0.00006 -0.00004 -0.00007 -0.00012 2.03081 A1 2.12446 0.00003 0.00001 0.00022 0.00023 2.12469 A2 2.12918 0.00000 0.00006 -0.00006 0.00001 2.12918 A3 2.02955 -0.00003 -0.00007 -0.00016 -0.00024 2.02931 A4 2.08264 -0.00001 0.00001 -0.00008 -0.00007 2.08257 A5 2.17501 0.00003 -0.00017 0.00034 0.00017 2.17519 A6 2.02553 -0.00002 0.00016 -0.00026 -0.00010 2.02543 A7 1.96092 -0.00004 -0.00094 0.00093 -0.00002 1.96090 A8 1.91689 0.00010 0.00134 0.00010 0.00144 1.91833 A9 1.91190 -0.00005 -0.00035 -0.00031 -0.00066 1.91124 A10 1.89684 -0.00005 -0.00163 0.00117 -0.00046 1.89638 A11 1.90308 0.00006 0.00187 -0.00194 -0.00007 1.90301 A12 1.87201 -0.00002 -0.00026 0.00001 -0.00025 1.87176 A13 1.90806 0.00055 0.00242 -0.00099 0.00140 1.90945 A14 1.89688 0.00020 -0.00148 0.00296 0.00150 1.89838 A15 1.95172 -0.00130 -0.00297 -0.00530 -0.00827 1.94344 A16 1.87913 -0.00020 0.00029 0.00062 0.00091 1.88004 A17 1.92120 0.00009 -0.00138 -0.00073 -0.00212 1.91909 A18 1.90527 0.00070 0.00323 0.00371 0.00694 1.91221 A19 2.18219 -0.00076 -0.00003 -0.00374 -0.00379 2.17840 A20 2.01406 0.00025 -0.00018 0.00133 0.00112 2.01518 A21 2.08692 0.00051 0.00021 0.00237 0.00255 2.08948 A22 2.12714 -0.00014 0.00013 -0.00095 -0.00083 2.12631 A23 2.12550 0.00017 0.00008 0.00092 0.00099 2.12649 A24 2.03054 -0.00002 -0.00019 0.00004 -0.00016 2.03038 D1 -0.00091 -0.00002 0.00023 -0.00020 0.00003 -0.00088 D2 -3.14115 -0.00006 0.00070 -0.00366 -0.00296 3.13908 D3 3.13984 0.00001 -0.00010 0.00096 0.00086 3.14070 D4 -0.00040 -0.00004 0.00038 -0.00251 -0.00213 -0.00253 D5 3.10539 -0.00008 -0.00381 -0.01778 -0.02158 3.08381 D6 0.99193 -0.00007 -0.00204 -0.01996 -0.02199 0.96994 D7 -1.05987 -0.00007 -0.00230 -0.01984 -0.02214 -1.08202 D8 -0.03489 -0.00012 -0.00335 -0.02114 -0.02448 -0.05937 D9 -2.14835 -0.00011 -0.00158 -0.02332 -0.02489 -2.17324 D10 2.08304 -0.00011 -0.00184 -0.02320 -0.02504 2.05799 D11 -1.04397 -0.00023 -0.00346 -0.00259 -0.00605 -1.05002 D12 1.00262 -0.00005 -0.00259 -0.00071 -0.00331 0.99932 D13 3.10711 0.00014 -0.00143 0.00255 0.00113 3.10824 D14 1.08095 -0.00016 -0.00352 -0.00104 -0.00456 1.07639 D15 3.12755 0.00002 -0.00265 0.00083 -0.00182 3.12573 D16 -1.05115 0.00021 -0.00149 0.00410 0.00262 -1.04853 D17 3.11625 -0.00017 -0.00369 -0.00145 -0.00515 3.11110 D18 -1.12034 0.00000 -0.00282 0.00043 -0.00241 -1.12275 D19 0.98415 0.00019 -0.00167 0.00369 0.00203 0.98618 D20 2.03484 -0.00014 -0.01636 -0.01312 -0.02944 2.00540 D21 -1.10345 0.00012 -0.01491 -0.00063 -0.01551 -1.11896 D22 -0.08971 -0.00003 -0.01643 -0.00777 -0.02421 -0.11392 D23 3.05519 0.00023 -0.01498 0.00473 -0.01027 3.04491 D24 -2.14875 -0.00025 -0.01791 -0.01032 -0.02824 -2.17699 D25 0.99614 0.00001 -0.01646 0.00218 -0.01430 0.98184 D26 -3.14000 0.00030 -0.00127 0.01417 0.01290 -3.12710 D27 0.00459 0.00021 0.00207 0.00857 0.01064 0.01523 D28 -0.00184 0.00003 -0.00278 0.00119 -0.00159 -0.00343 D29 -3.14043 -0.00006 0.00057 -0.00441 -0.00385 3.13890 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.065322 0.001800 NO RMS Displacement 0.021936 0.001200 NO Predicted change in Energy=-2.876909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.949969 0.021061 1.010650 2 6 0 1.846408 0.430874 0.422315 3 1 0 3.858595 0.590628 0.965916 4 1 0 2.992903 -0.900892 1.562125 5 1 0 1.851594 1.361886 -0.118212 6 6 0 0.526588 -0.322983 0.440659 7 6 0 -0.605222 0.455023 -0.271263 8 1 0 0.224867 -0.514683 1.464713 9 1 0 0.652743 -1.286787 -0.043566 10 1 0 -0.757285 1.406312 0.227084 11 1 0 -0.297979 0.662305 -1.293317 12 6 0 -1.891407 -0.332639 -0.280482 13 6 0 -2.993920 0.021762 0.344547 14 1 0 -1.865631 -1.254854 -0.836301 15 1 0 -3.880048 -0.583131 0.316204 16 1 0 -3.056689 0.932982 0.910783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316029 0.000000 3 H 1.073316 2.090435 0.000000 4 H 1.075158 2.094569 1.824697 0.000000 5 H 2.068470 1.076559 2.407951 3.040770 0.000000 6 C 2.513172 1.520053 3.494689 2.770266 2.215121 7 C 3.804078 2.547965 4.634076 4.259850 2.623313 8 H 2.814139 2.147107 3.830729 2.796546 2.945064 9 H 2.845890 2.142951 3.849835 2.864177 2.908313 10 H 4.034430 2.787258 4.745267 4.601025 2.632005 11 H 4.033439 2.755966 4.731425 4.628935 2.547734 12 C 5.023052 3.879193 5.955540 5.251152 4.111910 13 C 5.981097 4.858209 6.904105 6.178660 5.048672 14 H 5.313116 4.266735 6.278579 5.429834 4.602254 15 H 6.891767 5.816508 7.854071 6.992193 6.068239 16 H 6.076308 4.952885 6.923972 6.354912 5.033292 6 7 8 9 10 6 C 0.000000 7 C 1.546972 0.000000 8 H 1.084652 2.154760 0.000000 9 H 1.085960 2.160608 1.747607 0.000000 10 H 2.164348 1.084630 2.487282 3.051919 0.000000 11 H 2.158096 1.087179 3.043912 2.502940 1.753889 12 C 2.523260 1.508233 2.749084 2.727495 2.137243 13 C 3.538653 2.504559 3.450093 3.893724 2.633119 14 H 2.867355 2.198085 3.195732 2.640390 3.072624 15 H 4.416063 3.485307 4.263108 4.601170 3.703711 16 H 3.826008 2.763216 3.629212 4.426968 2.445147 11 12 13 14 15 11 H 0.000000 12 C 2.134188 0.000000 13 C 3.218849 1.315978 0.000000 14 H 2.518311 1.077069 2.072965 0.000000 15 H 4.119816 2.091286 1.073276 2.416062 0.000000 16 H 3.541440 2.092556 1.074656 3.042621 1.824841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.047933 -0.260201 -0.188989 2 6 0 -1.887512 0.341600 -0.036702 3 1 0 -3.961255 0.293352 -0.295896 4 1 0 -3.135154 -1.331538 -0.213385 5 1 0 -1.849783 1.417357 -0.019265 6 6 0 -0.556919 -0.375665 0.123342 7 6 0 0.635500 0.606849 0.200315 8 1 0 -0.397803 -1.049623 -0.711483 9 1 0 -0.576855 -0.979799 1.025524 10 1 0 0.679504 1.192247 -0.711713 11 1 0 0.470060 1.293673 1.026669 12 6 0 1.938016 -0.125405 0.405313 13 6 0 2.926004 -0.158628 -0.463348 14 1 0 2.026056 -0.662286 1.334875 15 1 0 3.828827 -0.706911 -0.273036 16 1 0 2.873469 0.362226 -1.401876 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9064956 1.3268838 1.3049267 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1837704971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689010134 A.U. after 11 cycles Convg = 0.3539D-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 -0.000077001 0.000099502 0.000119304 2 6 0.000091110 -0.000122115 0.000049674 3 1 0.000005194 -0.000005476 -0.000012109 4 1 -0.000015100 0.000023010 0.000051206 5 1 0.000038929 -0.000089096 -0.000166387 6 6 0.000199113 0.000132321 0.000107709 7 6 -0.000039916 0.000157223 0.000039327 8 1 0.000069067 -0.000083425 -0.000042250 9 1 -0.000033948 0.000037543 -0.000199972 10 1 0.000070927 0.000080155 0.000032312 11 1 -0.000011121 -0.000044469 0.000151803 12 6 -0.000108156 -0.000220537 -0.000218455 13 6 -0.000030205 -0.000036200 0.000146234 14 1 -0.000072488 0.000059134 0.000018446 15 1 -0.000063751 -0.000008325 0.000039096 16 1 -0.000022655 0.000020755 -0.000115937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220537 RMS 0.000096565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000350995 RMS 0.000084932 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 8 7 9 10 Trust test= 1.29D+00 RLast= 8.17D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00150 0.00234 0.00339 0.01632 0.02204 Eigenvalues --- 0.03026 0.03202 0.03210 0.03802 0.04096 Eigenvalues --- 0.04287 0.05384 0.05461 0.09073 0.09217 Eigenvalues --- 0.12742 0.14187 0.15983 0.15993 0.16000 Eigenvalues --- 0.16001 0.16035 0.16255 0.21719 0.22008 Eigenvalues --- 0.22526 0.24607 0.28565 0.30416 0.32843 Eigenvalues --- 0.35209 0.35288 0.35411 0.36392 0.36428 Eigenvalues --- 0.36581 0.36585 0.36761 0.36826 0.38575 Eigenvalues --- 0.62944 0.634881000.000001000.000001000.00000 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=-4.36745935D-05. Quartic linear search produced a step of 0.42118. Iteration 1 RMS(Cart)= 0.03413538 RMS(Int)= 0.00051451 Iteration 2 RMS(Cart)= 0.00073461 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48693 -0.00004 0.00010 0.00002 0.00012 2.48705 R2 2.02827 0.00000 0.00000 -0.00001 -0.00001 2.02827 R3 2.03175 0.00001 -0.00002 0.00001 -0.00002 2.03174 R4 2.03440 0.00001 -0.00005 0.00002 -0.00003 2.03437 R5 2.87248 -0.00001 0.00017 0.00004 0.00021 2.87269 R6 2.92335 0.00016 0.00033 0.00093 0.00126 2.92461 R7 2.04970 -0.00004 -0.00016 -0.00042 -0.00058 2.04912 R8 2.05217 0.00005 -0.00009 0.00022 0.00013 2.05230 R9 2.04965 0.00008 -0.00100 -0.00068 -0.00168 2.04797 R10 2.05447 -0.00015 0.00043 -0.00006 0.00038 2.05485 R11 2.85015 0.00035 -0.00091 0.00083 -0.00008 2.85007 R12 2.48684 0.00012 -0.00022 0.00026 0.00004 2.48687 R13 2.03537 -0.00006 -0.00011 -0.00033 -0.00043 2.03493 R14 2.02820 0.00006 -0.00007 0.00018 0.00011 2.02831 R15 2.03081 -0.00004 -0.00005 -0.00019 -0.00024 2.03056 A1 2.12469 0.00000 0.00010 0.00004 0.00014 2.12483 A2 2.12918 0.00000 0.00000 0.00004 0.00004 2.12922 A3 2.02931 0.00000 -0.00010 -0.00008 -0.00018 2.02913 A4 2.08257 0.00001 -0.00003 0.00006 0.00003 2.08259 A5 2.17519 0.00001 0.00007 0.00002 0.00009 2.17528 A6 2.02543 -0.00002 -0.00004 -0.00007 -0.00012 2.02531 A7 1.96090 0.00021 -0.00001 0.00075 0.00074 1.96163 A8 1.91833 -0.00006 0.00061 0.00079 0.00140 1.91973 A9 1.91124 -0.00006 -0.00028 -0.00056 -0.00084 1.91040 A10 1.89638 -0.00008 -0.00019 -0.00165 -0.00185 1.89453 A11 1.90301 -0.00008 -0.00003 0.00047 0.00044 1.90345 A12 1.87176 0.00006 -0.00010 0.00018 0.00007 1.87184 A13 1.90945 -0.00006 0.00059 0.00112 0.00169 1.91114 A14 1.89838 -0.00007 0.00063 -0.00136 -0.00071 1.89768 A15 1.94344 0.00011 -0.00348 -0.00315 -0.00664 1.93680 A16 1.88004 0.00002 0.00039 0.00011 0.00049 1.88053 A17 1.91909 0.00003 -0.00089 -0.00024 -0.00114 1.91794 A18 1.91221 -0.00003 0.00292 0.00362 0.00655 1.91876 A19 2.17840 -0.00004 -0.00160 -0.00126 -0.00289 2.17551 A20 2.01518 0.00008 0.00047 0.00089 0.00133 2.01651 A21 2.08948 -0.00005 0.00108 0.00028 0.00132 2.09080 A22 2.12631 0.00007 -0.00035 0.00043 0.00008 2.12639 A23 2.12649 -0.00005 0.00042 -0.00009 0.00032 2.12681 A24 2.03038 -0.00003 -0.00007 -0.00034 -0.00041 2.02997 D1 -0.00088 -0.00002 0.00001 -0.00093 -0.00092 -0.00180 D2 3.13908 -0.00001 -0.00125 -0.00037 -0.00162 3.13746 D3 3.14070 -0.00006 0.00036 -0.00249 -0.00213 3.13857 D4 -0.00253 -0.00004 -0.00090 -0.00193 -0.00283 -0.00535 D5 3.08381 -0.00016 -0.00909 -0.04833 -0.05742 3.02638 D6 0.96994 -0.00016 -0.00926 -0.04729 -0.05655 0.91339 D7 -1.08202 -0.00015 -0.00933 -0.04764 -0.05697 -1.13898 D8 -0.05937 -0.00014 -0.01031 -0.04779 -0.05810 -0.11747 D9 -2.17324 -0.00014 -0.01048 -0.04675 -0.05723 -2.23047 D10 2.05799 -0.00014 -0.01055 -0.04710 -0.05764 2.00035 D11 -1.05002 0.00004 -0.00255 -0.00254 -0.00509 -1.05511 D12 0.99932 -0.00002 -0.00139 -0.00256 -0.00395 0.99536 D13 3.10824 -0.00003 0.00048 -0.00093 -0.00045 3.10779 D14 1.07639 0.00005 -0.00192 -0.00220 -0.00412 1.07227 D15 3.12573 0.00000 -0.00077 -0.00221 -0.00298 3.12275 D16 -1.04853 -0.00002 0.00110 -0.00059 0.00052 -1.04801 D17 3.11110 0.00003 -0.00217 -0.00264 -0.00481 3.10628 D18 -1.12275 -0.00003 -0.00101 -0.00266 -0.00368 -1.12642 D19 0.98618 -0.00004 0.00086 -0.00103 -0.00017 0.98601 D20 2.00540 0.00003 -0.01240 -0.01322 -0.02560 1.97980 D21 -1.11896 0.00003 -0.00653 -0.00711 -0.01363 -1.13259 D22 -0.11392 0.00001 -0.01020 -0.01237 -0.02257 -0.13649 D23 3.04491 0.00002 -0.00433 -0.00627 -0.01060 3.03431 D24 -2.17699 -0.00001 -0.01189 -0.01454 -0.02644 -2.20343 D25 0.98184 0.00000 -0.00602 -0.00844 -0.01447 0.96737 D26 -3.12710 0.00002 0.00543 0.00532 0.01076 -3.11634 D27 0.01523 0.00010 0.00448 0.01061 0.01509 0.03033 D28 -0.00343 0.00001 -0.00067 -0.00102 -0.00169 -0.00512 D29 3.13890 0.00009 -0.00162 0.00427 0.00264 3.14155 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.123659 0.001800 NO RMS Displacement 0.034104 0.001200 NO Predicted change in Energy=-2.614795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.935311 0.028856 1.035948 2 6 0 1.849239 0.419485 0.403527 3 1 0 3.848523 0.590934 0.990002 4 1 0 2.958345 -0.868589 1.627563 5 1 0 1.873557 1.327203 -0.174749 6 6 0 0.524900 -0.326693 0.419014 7 6 0 -0.605567 0.463978 -0.282458 8 1 0 0.223475 -0.525770 1.441421 9 1 0 0.644857 -1.286850 -0.074106 10 1 0 -0.755616 1.408993 0.226386 11 1 0 -0.298195 0.681914 -1.302469 12 6 0 -1.891232 -0.324473 -0.290106 13 6 0 -2.979974 0.013315 0.367457 14 1 0 -1.873448 -1.235910 -0.863298 15 1 0 -3.864476 -0.594411 0.348158 16 1 0 -3.034212 0.914880 0.949565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316092 0.000000 3 H 1.073312 2.090570 0.000000 4 H 1.075149 2.094639 1.824584 0.000000 5 H 2.068529 1.076544 2.408159 3.040821 0.000000 6 C 2.513385 1.520163 3.494930 2.770541 2.215130 7 C 3.803333 2.549241 4.634025 4.257391 2.627321 8 H 2.797512 2.147985 3.819919 2.762551 2.961129 9 H 2.865218 2.142486 3.862883 2.902213 2.890174 10 H 4.022823 2.792091 4.738187 4.576481 2.660854 11 H 4.043542 2.755134 4.739089 4.646955 2.530742 12 C 5.017845 3.876303 5.951591 5.243273 4.112782 13 C 5.952958 4.846398 6.881102 6.134268 5.057376 14 H 5.322680 4.266565 6.285939 5.448443 4.591698 15 H 6.862843 5.803240 7.829902 6.947153 6.073801 16 H 6.035537 4.938792 6.890473 6.288973 5.051761 6 7 8 9 10 6 C 0.000000 7 C 1.547637 0.000000 8 H 1.084346 2.153758 0.000000 9 H 1.086029 2.161567 1.747464 0.000000 10 H 2.165509 1.083739 2.485606 3.052735 0.000000 11 H 2.158304 1.087380 3.042955 2.504846 1.753646 12 C 2.518045 1.508193 2.740564 2.721135 2.135718 13 C 3.521704 2.502657 3.421417 3.876185 2.629751 14 H 2.867590 2.198753 3.195796 2.639561 3.071233 15 H 4.398104 3.484014 4.232172 4.581688 3.700469 16 H 3.806608 2.760346 3.595819 4.408068 2.441135 11 12 13 14 15 11 H 0.000000 12 C 2.139032 0.000000 13 C 3.229182 1.315997 0.000000 14 H 2.520385 1.076840 2.073577 0.000000 15 H 4.131820 2.091397 1.073335 2.417300 0.000000 16 H 3.551298 2.092649 1.074528 3.042982 1.824551 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.037481 -0.290340 -0.186023 2 6 0 -1.887679 0.335147 -0.048838 3 1 0 -3.955452 0.243306 -0.342710 4 1 0 -3.110819 -1.362338 -0.148778 5 1 0 -1.863473 1.410378 -0.096145 6 6 0 -0.551738 -0.353052 0.180380 7 6 0 0.636603 0.637549 0.138741 8 1 0 -0.392601 -1.114613 -0.574940 9 1 0 -0.563051 -0.853034 1.144407 10 1 0 0.675997 1.114615 -0.833549 11 1 0 0.470521 1.413509 0.882178 12 6 0 1.939226 -0.070147 0.416205 13 6 0 2.908781 -0.223646 -0.460293 14 1 0 2.038575 -0.489738 1.402945 15 1 0 3.809454 -0.756054 -0.220755 16 1 0 2.844582 0.180907 -1.453683 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5202572 1.3340428 1.3115456 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2891464582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689066530 A.U. after 11 cycles Convg = 0.5666D-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 -0.000203176 0.000209347 0.000278519 2 6 -0.000047236 -0.000145234 0.000276716 3 1 0.000022417 -0.000021231 -0.000078998 4 1 -0.000035494 0.000028008 0.000045752 5 1 0.000093991 -0.000201603 -0.000367708 6 6 0.000489297 0.000719582 0.000175786 7 6 0.000369361 -0.000684228 -0.000287905 8 1 0.000323775 -0.000266399 0.000110075 9 1 -0.000188635 0.000111630 -0.000431042 10 1 0.000288321 0.000568750 0.000367601 11 1 -0.000529822 -0.000256255 0.000207811 12 6 -0.000038822 0.000024225 0.000117653 13 6 -0.000464833 -0.000091714 -0.000458748 14 1 -0.000130227 -0.000001574 -0.000073317 15 1 -0.000071828 0.000043381 -0.000036280 16 1 0.000122911 -0.000036684 0.000154086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719582 RMS 0.000281699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001142940 RMS 0.000262878 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 8 7 9 10 11 Trust test= 2.16D+00 RLast= 1.51D-01 DXMaxT set to 4.24D-01 Eigenvalues --- -0.02780 0.00111 0.00234 0.00434 0.01695 Eigenvalues --- 0.02223 0.03186 0.03199 0.03655 0.04101 Eigenvalues --- 0.04265 0.05355 0.05446 0.07916 0.09194 Eigenvalues --- 0.10251 0.12755 0.15962 0.15991 0.15999 Eigenvalues --- 0.16000 0.16023 0.16216 0.19033 0.22000 Eigenvalues --- 0.22338 0.23309 0.28526 0.30261 0.32323 Eigenvalues --- 0.34738 0.35288 0.35374 0.35778 0.36425 Eigenvalues --- 0.36454 0.36571 0.36583 0.36824 0.36906 Eigenvalues --- 0.62920 0.633961000.000001000.000001000.00000 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=-2.78664780D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.021 Iteration 1 RMS(Cart)= 0.10550424 RMS(Int)= 0.00649987 Iteration 2 RMS(Cart)= 0.00751944 RMS(Int)= 0.00093267 Iteration 3 RMS(Cart)= 0.00007517 RMS(Int)= 0.00093051 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00093051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48705 -0.00012 0.00000 -0.00185 -0.00185 2.48520 R2 2.02827 0.00001 0.00000 0.00036 0.00036 2.02863 R3 2.03174 0.00000 0.00000 -0.00104 -0.00104 2.03070 R4 2.03437 0.00003 0.00000 0.00178 0.00178 2.03616 R5 2.87269 -0.00021 0.00000 -0.02070 -0.02070 2.85200 R6 2.92461 0.00011 0.00000 -0.01734 -0.01734 2.90727 R7 2.04912 0.00006 0.00000 0.00835 0.00835 2.05747 R8 2.05230 0.00008 0.00000 0.00083 0.00083 2.05313 R9 2.04797 0.00063 0.00000 0.02860 0.02860 2.07657 R10 2.05485 -0.00040 0.00000 -0.00251 -0.00251 2.05234 R11 2.85007 0.00053 0.00000 -0.02124 -0.02124 2.82884 R12 2.48687 0.00015 0.00000 -0.00495 -0.00495 2.48193 R13 2.03493 0.00004 0.00000 0.01011 0.01011 2.04504 R14 2.02831 0.00004 0.00000 -0.00534 -0.00534 2.02297 R15 2.03056 0.00005 0.00000 0.00781 0.00781 2.03837 A1 2.12483 -0.00002 0.00000 -0.00239 -0.00266 2.12217 A2 2.12922 -0.00001 0.00000 -0.00132 -0.00159 2.12763 A3 2.02913 0.00003 0.00000 0.00375 0.00348 2.03261 A4 2.08259 0.00003 0.00000 0.00413 0.00385 2.08644 A5 2.17528 0.00000 0.00000 -0.00473 -0.00502 2.17026 A6 2.02531 -0.00003 0.00000 0.00051 0.00023 2.02554 A7 1.96163 0.00018 0.00000 -0.03055 -0.03062 1.93101 A8 1.91973 -0.00022 0.00000 -0.01900 -0.01856 1.90117 A9 1.91040 0.00007 0.00000 0.01812 0.01750 1.92790 A10 1.89453 0.00017 0.00000 0.05998 0.06013 1.95466 A11 1.90345 -0.00026 0.00000 -0.02494 -0.02499 1.87846 A12 1.87184 0.00006 0.00000 -0.00230 -0.00206 1.86977 A13 1.91114 -0.00061 0.00000 -0.04392 -0.04466 1.86648 A14 1.89768 -0.00001 0.00000 0.04133 0.04403 1.94170 A15 1.93680 0.00114 0.00000 0.09746 0.09737 2.03417 A16 1.88053 0.00019 0.00000 0.00560 0.00503 1.88556 A17 1.91794 0.00002 0.00000 0.01167 0.01127 1.92921 A18 1.91876 -0.00076 0.00000 -0.11470 -0.11598 1.80278 A19 2.17551 0.00041 0.00000 0.04469 0.04356 2.21907 A20 2.01651 -0.00010 0.00000 -0.02829 -0.02942 1.98709 A21 2.09080 -0.00031 0.00000 -0.01415 -0.01530 2.07551 A22 2.12639 0.00010 0.00000 -0.00686 -0.00911 2.11728 A23 2.12681 -0.00012 0.00000 -0.00223 -0.00448 2.12234 A24 2.02997 0.00002 0.00000 0.00961 0.00735 2.03732 D1 -0.00180 -0.00005 0.00000 -0.01059 -0.01056 -0.01235 D2 3.13746 -0.00009 0.00000 -0.05670 -0.05672 3.08074 D3 3.13857 -0.00004 0.00000 0.03437 0.03439 -3.11022 D4 -0.00535 -0.00007 0.00000 -0.01174 -0.01178 -0.01713 D5 3.02638 -0.00015 0.00000 -0.03959 -0.03942 2.98696 D6 0.91339 -0.00033 0.00000 -0.08213 -0.08226 0.83112 D7 -1.13898 -0.00031 0.00000 -0.07892 -0.07903 -1.21801 D8 -0.11747 -0.00018 0.00000 -0.08434 -0.08412 -0.20160 D9 -2.23047 -0.00036 0.00000 -0.12687 -0.12697 -2.35744 D10 2.00035 -0.00034 0.00000 -0.12367 -0.12373 1.87662 D11 -1.05511 0.00020 0.00000 0.01749 0.01773 -1.03738 D12 0.99536 0.00008 0.00000 0.02314 0.02250 1.01786 D13 3.10779 -0.00016 0.00000 -0.03121 -0.02975 3.07805 D14 1.07227 0.00015 0.00000 0.01522 0.01501 1.08728 D15 3.12275 0.00003 0.00000 0.02086 0.01978 -3.14066 D16 -1.04801 -0.00021 0.00000 -0.03348 -0.03247 -1.08048 D17 3.10628 0.00017 0.00000 0.03203 0.03166 3.13794 D18 -1.12642 0.00004 0.00000 0.03768 0.03642 -1.09001 D19 0.98601 -0.00020 0.00000 -0.01667 -0.01583 0.97018 D20 1.97980 0.00006 0.00000 0.05735 0.05960 2.03939 D21 -1.13259 -0.00014 0.00000 -0.03259 -0.03013 -1.16272 D22 -0.13649 0.00006 0.00000 0.04079 0.04056 -0.09593 D23 3.03431 -0.00014 0.00000 -0.04915 -0.04917 2.98514 D24 -2.20343 0.00028 0.00000 0.09654 0.09421 -2.10922 D25 0.96737 0.00008 0.00000 0.00660 0.00448 0.97185 D26 -3.11634 -0.00017 0.00000 -0.07561 -0.07585 3.09100 D27 0.03033 -0.00026 0.00000 -0.20477 -0.20479 -0.17446 D28 -0.00512 0.00004 0.00000 0.01774 0.01776 0.01264 D29 3.14155 -0.00005 0.00000 -0.11142 -0.11118 3.03037 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.393713 0.001800 NO RMS Displacement 0.105118 0.001200 NO Predicted change in Energy=-3.059307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.952195 0.086038 1.025749 2 6 0 1.844615 0.412031 0.396056 3 1 0 3.858320 0.647059 0.896884 4 1 0 3.009751 -0.776497 1.664094 5 1 0 1.837492 1.268561 -0.257613 6 6 0 0.558827 -0.374534 0.472099 7 6 0 -0.589716 0.397524 -0.199937 8 1 0 0.343455 -0.599283 1.515418 9 1 0 0.663534 -1.324383 -0.044852 10 1 0 -0.688196 1.353264 0.333339 11 1 0 -0.362843 0.614437 -1.239641 12 6 0 -1.911701 -0.300802 -0.274589 13 6 0 -3.036916 0.068657 0.293175 14 1 0 -1.911306 -1.170816 -0.918179 15 1 0 -3.943613 -0.479406 0.139814 16 1 0 -3.068412 0.865013 1.020037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315111 0.000000 3 H 1.073505 2.088318 0.000000 4 H 1.074600 2.092382 1.826251 0.000000 5 H 2.070734 1.077487 2.408916 3.041285 0.000000 6 C 2.499373 1.509211 3.480050 2.754896 2.206179 7 C 3.760913 2.506270 4.588062 4.220084 2.579413 8 H 2.741344 2.128194 3.780242 2.676312 2.977352 9 H 2.893691 2.145807 3.870415 2.953881 2.854261 10 H 3.916343 2.702774 4.635420 4.470079 2.595284 11 H 4.049775 2.754877 4.731176 4.662700 2.496744 12 C 5.049556 3.881728 5.963551 5.310883 4.064436 13 C 6.033774 4.894675 6.945739 6.257467 5.050049 14 H 5.386296 4.282472 6.315672 5.571393 4.521105 15 H 6.975442 5.862074 7.919106 7.124674 6.052645 16 H 6.070794 4.973166 6.931254 6.328778 5.085580 6 7 8 9 10 6 C 0.000000 7 C 1.538460 0.000000 8 H 1.088766 2.192459 0.000000 9 H 1.086469 2.135335 1.750046 0.000000 10 H 2.135324 1.098872 2.504807 3.023243 0.000000 11 H 2.181191 1.086051 3.092301 2.497998 1.768045 12 C 2.581955 1.496956 2.894641 2.780708 2.145338 13 C 3.627369 2.517955 3.656082 3.968394 2.677371 14 H 2.944231 2.173054 3.366451 2.723249 3.071364 15 H 4.515904 3.483255 4.503955 4.687632 3.740838 16 H 3.872154 2.801930 3.745718 4.455880 2.524949 11 12 13 14 15 11 H 0.000000 12 C 2.041555 0.000000 13 C 3.130186 1.313379 0.000000 14 H 2.384995 1.082189 2.066560 0.000000 15 H 3.990151 2.081417 1.070510 2.393255 0.000000 16 H 3.533982 2.091211 1.078658 3.039766 1.829818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056860 -0.211013 -0.207826 2 6 0 -1.881087 0.344314 -0.011136 3 1 0 -3.953674 0.376244 -0.264981 4 1 0 -3.176770 -1.276445 -0.280218 5 1 0 -1.808559 1.415094 0.084511 6 6 0 -0.593138 -0.424766 0.154452 7 6 0 0.613378 0.529752 0.145845 8 1 0 -0.525691 -1.174307 -0.632346 9 1 0 -0.586559 -0.954837 1.102817 10 1 0 0.598033 1.056542 -0.818405 11 1 0 0.534313 1.271282 0.935394 12 6 0 1.956117 -0.086884 0.386029 13 6 0 2.971595 -0.124922 -0.446031 14 1 0 2.081575 -0.487528 1.383464 15 1 0 3.910032 -0.552847 -0.159310 16 1 0 2.867266 0.167911 -1.478924 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8763749 1.3077039 1.2924655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1783597489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.684895353 A.U. after 12 cycles Convg = 0.3521D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002220601 0.000080950 -0.001767019 2 6 0.006302330 -0.001474323 -0.004083644 3 1 -0.000357566 0.000727438 0.001796127 4 1 0.000001028 0.000414061 0.001182094 5 1 0.000261965 -0.000297177 0.001068639 6 6 -0.004014812 -0.007979829 -0.004060710 7 6 -0.008019391 0.020232742 0.010120204 8 1 -0.005383250 0.001826396 -0.004326700 9 1 0.003985201 -0.001036051 0.001074568 10 1 -0.002717792 -0.006036796 -0.007102415 11 1 0.012101512 0.003194190 0.001816406 12 6 -0.002223224 -0.013190753 -0.002565166 13 6 0.003538422 -0.001439437 0.013097292 14 1 -0.001296779 0.002569299 0.000726999 15 1 -0.002395235 0.000114524 -0.000279848 16 1 -0.002003010 0.002294765 -0.006696827 ------------------------------------------------------------------- Cartesian Forces: Max 0.020232742 RMS 0.005607923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015483750 RMS 0.004343722 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 8 7 9 10 12 11 Trust test=-1.36D+00 RLast= 4.24D-01 DXMaxT set to 2.12D-01 Eigenvalues --- -0.00343 0.00185 0.00234 0.01647 0.02035 Eigenvalues --- 0.03102 0.03184 0.03258 0.03633 0.03804 Eigenvalues --- 0.04273 0.05225 0.05400 0.08993 0.10039 Eigenvalues --- 0.12781 0.14865 0.15949 0.15994 0.15994 Eigenvalues --- 0.16001 0.16020 0.16182 0.20368 0.21971 Eigenvalues --- 0.22172 0.22452 0.28464 0.30484 0.32054 Eigenvalues --- 0.34824 0.35279 0.35337 0.35393 0.36357 Eigenvalues --- 0.36436 0.36576 0.36582 0.36824 0.36849 Eigenvalues --- 0.62967 0.633801000.000001000.000001000.00000 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=-3.58822191D-03. Quartic linear search produced a step of -0.93737. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.044 Iteration 1 RMS(Cart)= 0.09724849 RMS(Int)= 0.00485502 Iteration 2 RMS(Cart)= 0.00656858 RMS(Int)= 0.00007788 Iteration 3 RMS(Cart)= 0.00005296 RMS(Int)= 0.00006364 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48520 0.00185 0.00174 -0.00007 0.00166 2.48686 R2 2.02863 -0.00014 -0.00034 -0.00002 -0.00036 2.02827 R3 2.03070 0.00037 0.00097 -0.00001 0.00096 2.03166 R4 2.03616 -0.00089 -0.00167 0.00016 -0.00151 2.03465 R5 2.85200 0.00699 0.01940 -0.00078 0.01863 2.87062 R6 2.90727 0.00215 0.01625 0.00103 0.01729 2.92456 R7 2.05747 -0.00346 -0.00783 -0.00059 -0.00842 2.04905 R8 2.05313 0.00078 -0.00078 0.00062 -0.00016 2.05297 R9 2.07657 -0.00845 -0.02681 -0.00043 -0.02724 2.04933 R10 2.05234 0.00143 0.00235 -0.00004 0.00232 2.05466 R11 2.82884 0.00816 0.01991 0.00149 0.02140 2.85024 R12 2.48193 0.00366 0.00464 0.00062 0.00525 2.48718 R13 2.04504 -0.00250 -0.00948 -0.00039 -0.00986 2.03518 R14 2.02297 0.00201 0.00500 0.00028 0.00528 2.02825 R15 2.03837 -0.00276 -0.00732 -0.00021 -0.00753 2.03084 A1 2.12217 0.00053 0.00250 -0.00008 0.00245 2.12462 A2 2.12763 0.00010 0.00149 0.00005 0.00157 2.12920 A3 2.03261 -0.00054 -0.00326 -0.00002 -0.00325 2.02936 A4 2.08644 -0.00130 -0.00361 0.00026 -0.00327 2.08317 A5 2.17026 0.00177 0.00470 -0.00032 0.00446 2.17472 A6 2.02554 -0.00042 -0.00022 -0.00015 -0.00029 2.02525 A7 1.93101 0.00598 0.02870 0.00018 0.02890 1.95992 A8 1.90117 0.00278 0.01739 0.00082 0.01820 1.91937 A9 1.92790 -0.00520 -0.01640 -0.00107 -0.01743 1.91047 A10 1.95466 -0.00850 -0.05636 -0.00044 -0.05681 1.89784 A11 1.87846 0.00365 0.02342 -0.00008 0.02336 1.90183 A12 1.86977 0.00097 0.00193 0.00055 0.00248 1.87225 A13 1.86648 0.01016 0.04187 0.00199 0.04397 1.91045 A14 1.94170 -0.00656 -0.04127 -0.00176 -0.04315 1.89855 A15 2.03417 -0.01548 -0.09127 -0.00111 -0.09238 1.94179 A16 1.88556 -0.00326 -0.00472 -0.00007 -0.00474 1.88082 A17 1.92921 0.00014 -0.01057 0.00029 -0.01017 1.91904 A18 1.80278 0.01512 0.10872 0.00059 0.10927 1.91205 A19 2.21907 -0.00612 -0.04083 -0.00041 -0.04113 2.17794 A20 1.98709 0.00424 0.02758 0.00053 0.02821 2.01530 A21 2.07551 0.00191 0.01434 -0.00020 0.01424 2.08974 A22 2.11728 0.00095 0.00854 0.00076 0.00952 2.12679 A23 2.12234 0.00096 0.00420 -0.00051 0.00391 2.12625 A24 2.03732 -0.00123 -0.00689 -0.00052 -0.00719 2.03013 D1 -0.01235 0.00097 0.00990 -0.00157 0.00832 -0.00404 D2 3.08074 0.00232 0.05317 -0.00723 0.04595 3.12669 D3 -3.11022 -0.00168 -0.03224 -0.00018 -0.03242 3.14054 D4 -0.01713 -0.00032 0.01104 -0.00584 0.00521 -0.01192 D5 2.98696 -0.00447 0.03695 -0.08327 -0.04631 2.94065 D6 0.83112 0.00037 0.07711 -0.08339 -0.00628 0.82484 D7 -1.21801 0.00055 0.07408 -0.08394 -0.00985 -1.22786 D8 -0.20160 -0.00318 0.07885 -0.08874 -0.00989 -0.21148 D9 -2.35744 0.00167 0.11901 -0.08886 0.03014 -2.32729 D10 1.87662 0.00185 0.11598 -0.08941 0.02657 1.90319 D11 -1.03738 -0.00118 -0.01662 0.00066 -0.01599 -1.05337 D12 1.01786 -0.00262 -0.02109 0.00081 -0.02029 0.99757 D13 3.07805 0.00135 0.02788 -0.00055 0.02732 3.10536 D14 1.08728 0.00072 -0.01407 0.00154 -0.01254 1.07474 D15 -3.14066 -0.00071 -0.01854 0.00169 -0.01685 3.12568 D16 -1.08048 0.00326 0.03044 0.00033 0.03077 -1.04971 D17 3.13794 -0.00066 -0.02967 0.00191 -0.02775 3.11019 D18 -1.09001 -0.00210 -0.03414 0.00206 -0.03205 -1.12206 D19 0.97018 0.00187 0.01484 0.00070 0.01556 0.98574 D20 2.03939 0.00277 -0.05586 0.00732 -0.04863 1.99076 D21 -1.16272 0.00351 0.02824 0.00575 0.03390 -1.12882 D22 -0.09593 0.00069 -0.03802 0.00524 -0.03276 -0.12869 D23 2.98514 0.00142 0.04609 0.00366 0.04977 3.03492 D24 -2.10922 -0.00356 -0.08831 0.00487 -0.08336 -2.19259 D25 0.97185 -0.00283 -0.00420 0.00330 -0.00083 0.97102 D26 3.09100 -0.00034 0.07110 -0.00089 0.07021 -3.12198 D27 -0.17446 0.00632 0.19196 -0.00358 0.18838 0.01392 D28 0.01264 -0.00116 -0.01664 0.00073 -0.01591 -0.00327 D29 3.03037 0.00550 0.10422 -0.00196 0.10226 3.13263 Item Value Threshold Converged? Maximum Force 0.015484 0.000450 NO RMS Force 0.004344 0.000300 NO Maximum Displacement 0.392295 0.001800 NO RMS Displacement 0.098206 0.001200 NO Predicted change in Energy=-2.718596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.923206 0.049134 1.062562 2 6 0 1.856385 0.403358 0.378271 3 1 0 3.840717 0.603032 1.004489 4 1 0 2.926442 -0.810765 1.707868 5 1 0 1.900115 1.273203 -0.254750 6 6 0 0.532792 -0.341835 0.397044 7 6 0 -0.604614 0.464638 -0.274525 8 1 0 0.246576 -0.562675 1.419317 9 1 0 0.644625 -1.291327 -0.118893 10 1 0 -0.744526 1.401013 0.254319 11 1 0 -0.311376 0.700413 -1.294619 12 6 0 -1.894696 -0.316654 -0.287930 13 6 0 -2.980835 0.015788 0.376946 14 1 0 -1.884875 -1.216751 -0.879194 15 1 0 -3.869408 -0.585503 0.347408 16 1 0 -3.025042 0.901794 0.983543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315991 0.000000 3 H 1.073314 2.090356 0.000000 4 H 1.075108 2.094503 1.824681 0.000000 5 H 2.068906 1.076689 2.408474 3.041076 0.000000 6 C 2.511941 1.519067 3.493441 2.769064 2.214217 7 C 3.795518 2.546844 4.627742 4.245573 2.632078 8 H 2.768742 2.146737 3.801158 2.706749 2.984483 9 H 2.895617 2.141843 3.881441 2.962209 2.858588 10 H 3.991628 2.788444 4.714232 4.525569 2.696222 11 H 4.054995 2.754268 4.747132 4.667125 2.510002 12 C 5.016952 3.877222 5.950725 5.241253 4.114527 13 C 5.943810 4.852722 6.875481 6.111503 5.079745 14 H 5.337651 4.266497 6.296211 5.477818 4.573396 15 H 6.859578 5.810637 7.828818 6.934347 6.091369 16 H 6.009569 4.943999 6.872288 6.235196 5.092002 6 7 8 9 10 6 C 0.000000 7 C 1.547609 0.000000 8 H 1.084312 2.156153 0.000000 9 H 1.086385 2.160609 1.747989 0.000000 10 H 2.165510 1.084458 2.489091 3.052495 0.000000 11 H 2.158848 1.087277 3.045021 2.502659 1.754328 12 C 2.522404 1.508280 2.749594 2.725200 2.137125 13 C 3.531837 2.504457 3.440543 3.885662 2.633432 14 H 2.870431 2.198127 3.202195 2.642346 3.072122 15 H 4.409217 3.485466 4.253332 4.592616 3.704024 16 H 3.814285 2.762663 3.610824 4.414929 2.445759 11 12 13 14 15 11 H 0.000000 12 C 2.134186 0.000000 13 C 3.223174 1.316159 0.000000 14 H 2.514755 1.076970 2.073202 0.000000 15 H 4.124248 2.091751 1.073305 2.416898 0.000000 16 H 3.548881 2.092592 1.074673 3.042697 1.824740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030039 -0.309845 -0.193361 2 6 0 -1.890819 0.332461 -0.046885 3 1 0 -3.950642 0.209146 -0.380815 4 1 0 -3.092177 -1.381260 -0.129607 5 1 0 -1.877273 1.406581 -0.119971 6 6 0 -0.555551 -0.333406 0.238152 7 6 0 0.634035 0.643114 0.075698 8 1 0 -0.410332 -1.173761 -0.431509 9 1 0 -0.555259 -0.724756 1.251600 10 1 0 0.660173 1.014410 -0.942882 11 1 0 0.480978 1.493966 0.735088 12 6 0 1.942177 -0.027780 0.412702 13 6 0 2.908099 -0.265441 -0.449149 14 1 0 2.052217 -0.339487 1.437687 15 1 0 3.814480 -0.762984 -0.161211 16 1 0 2.830416 0.023523 -1.481325 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3654005 1.3344525 1.3127107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2706320906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689287425 A.U. after 13 cycles Convg = 0.2828D-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 -0.000016049 0.000305509 0.000304645 2 6 0.000229016 -0.000428554 -0.000113041 3 1 -0.000007156 0.000061327 0.000096331 4 1 -0.000073669 0.000115686 0.000136973 5 1 0.000134846 -0.000383542 -0.000411787 6 6 0.000017654 0.000660151 0.000115945 7 6 -0.000252788 -0.000063283 0.000267997 8 1 0.000184672 -0.000389512 -0.000074625 9 1 -0.000082638 0.000228883 -0.000497183 10 1 0.000240965 0.000117573 0.000048924 11 1 -0.000007394 -0.000010054 0.000250785 12 6 -0.000323641 -0.000197218 0.000063885 13 6 0.000271885 -0.000309637 0.000389673 14 1 -0.000144507 0.000075902 -0.000136351 15 1 -0.000067187 0.000046405 -0.000107888 16 1 -0.000104010 0.000170364 -0.000334282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660151 RMS 0.000238472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000552834 RMS 0.000198657 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 8 7 9 10 12 11 13 Trust test= 8.13D-01 RLast= 2.28D-01 DXMaxT set to 3.00D-01 Eigenvalues --- -0.00223 0.00157 0.00234 0.01627 0.01965 Eigenvalues --- 0.02943 0.03183 0.03234 0.03390 0.04075 Eigenvalues --- 0.04274 0.05375 0.05534 0.09191 0.09293 Eigenvalues --- 0.12705 0.14598 0.15945 0.15995 0.16000 Eigenvalues --- 0.16022 0.16045 0.16138 0.19664 0.21832 Eigenvalues --- 0.22181 0.23113 0.28090 0.30536 0.32553 Eigenvalues --- 0.34840 0.35183 0.35301 0.35402 0.36339 Eigenvalues --- 0.36470 0.36578 0.36583 0.36827 0.36857 Eigenvalues --- 0.62961 0.636581000.000001000.000001000.00000 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=-2.73451390D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.129 Iteration 1 RMS(Cart)= 0.05855312 RMS(Int)= 0.00172508 Iteration 2 RMS(Cart)= 0.00242089 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48686 0.00007 0.00000 0.00009 0.00009 2.48696 R2 2.02827 0.00002 0.00000 0.00004 0.00004 2.02831 R3 2.03166 -0.00001 0.00000 -0.00018 -0.00018 2.03148 R4 2.03465 -0.00006 0.00000 0.00009 0.00009 2.03474 R5 2.87062 0.00007 0.00000 -0.00214 -0.00214 2.86848 R6 2.92456 0.00000 0.00000 -0.00011 -0.00011 2.92444 R7 2.04905 -0.00004 0.00000 -0.00037 -0.00037 2.04868 R8 2.05297 0.00003 0.00000 0.00052 0.00052 2.05349 R9 2.04933 0.00009 0.00000 -0.00046 -0.00046 2.04887 R10 2.05466 -0.00024 0.00000 0.00017 0.00017 2.05482 R11 2.85024 0.00043 0.00000 -0.00113 -0.00113 2.84910 R12 2.48718 -0.00013 0.00000 -0.00037 -0.00037 2.48681 R13 2.03518 0.00001 0.00000 0.00004 0.00004 2.03521 R14 2.02825 0.00003 0.00000 -0.00015 -0.00015 2.02810 R15 2.03084 -0.00004 0.00000 0.00006 0.00006 2.03090 A1 2.12462 0.00004 0.00000 0.00013 0.00013 2.12474 A2 2.12920 -0.00004 0.00000 -0.00021 -0.00022 2.12898 A3 2.02936 0.00000 0.00000 0.00009 0.00009 2.02945 A4 2.08317 -0.00005 0.00000 0.00064 0.00064 2.08381 A5 2.17472 0.00019 0.00000 0.00025 0.00025 2.17497 A6 2.02525 -0.00014 0.00000 -0.00089 -0.00089 2.02436 A7 1.95992 0.00047 0.00000 -0.00057 -0.00058 1.95934 A8 1.91937 -0.00009 0.00000 0.00120 0.00120 1.92057 A9 1.91047 -0.00017 0.00000 -0.00117 -0.00118 1.90930 A10 1.89784 -0.00019 0.00000 0.00143 0.00143 1.89928 A11 1.90183 -0.00013 0.00000 -0.00138 -0.00138 1.90044 A12 1.87225 0.00010 0.00000 0.00054 0.00055 1.87279 A13 1.91045 -0.00021 0.00000 -0.00023 -0.00023 1.91022 A14 1.89855 -0.00014 0.00000 0.00100 0.00100 1.89955 A15 1.94179 0.00031 0.00000 -0.00091 -0.00091 1.94088 A16 1.88082 0.00002 0.00000 0.00061 0.00061 1.88143 A17 1.91904 0.00008 0.00000 0.00013 0.00013 1.91918 A18 1.91205 -0.00006 0.00000 -0.00054 -0.00054 1.91151 A19 2.17794 0.00000 0.00000 -0.00019 -0.00019 2.17775 A20 2.01530 0.00009 0.00000 -0.00036 -0.00036 2.01494 A21 2.08974 -0.00009 0.00000 0.00055 0.00055 2.09029 A22 2.12679 0.00001 0.00000 -0.00004 -0.00005 2.12675 A23 2.12625 -0.00002 0.00000 -0.00029 -0.00029 2.12595 A24 2.03013 0.00002 0.00000 0.00036 0.00035 2.03048 D1 -0.00404 0.00003 0.00000 -0.00251 -0.00251 -0.00654 D2 3.12669 0.00016 0.00000 -0.00187 -0.00187 3.12482 D3 3.14054 -0.00023 0.00000 -0.00724 -0.00724 3.13330 D4 -0.01192 -0.00010 0.00000 -0.00660 -0.00660 -0.01852 D5 2.94065 -0.00055 0.00000 -0.12089 -0.12089 2.81976 D6 0.82484 -0.00055 0.00000 -0.12317 -0.12317 0.70167 D7 -1.22786 -0.00051 0.00000 -0.12384 -0.12384 -1.35170 D8 -0.21148 -0.00043 0.00000 -0.12027 -0.12027 -0.33175 D9 -2.32729 -0.00043 0.00000 -0.12255 -0.12255 -2.44984 D10 1.90319 -0.00039 0.00000 -0.12321 -0.12321 1.77998 D11 -1.05337 0.00010 0.00000 -0.00162 -0.00162 -1.05498 D12 0.99757 -0.00007 0.00000 -0.00044 -0.00044 0.99713 D13 3.10536 -0.00005 0.00000 -0.00103 -0.00103 3.10434 D14 1.07474 0.00016 0.00000 0.00052 0.00052 1.07526 D15 3.12568 -0.00002 0.00000 0.00169 0.00169 3.12737 D16 -1.04971 0.00000 0.00000 0.00111 0.00111 -1.04860 D17 3.11019 0.00010 0.00000 0.00120 0.00120 3.11139 D18 -1.12206 -0.00008 0.00000 0.00237 0.00237 -1.11969 D19 0.98574 -0.00006 0.00000 0.00179 0.00179 0.98752 D20 1.99076 0.00010 0.00000 -0.00266 -0.00266 1.98809 D21 -1.12882 0.00000 0.00000 -0.00237 -0.00237 -1.13120 D22 -0.12869 0.00011 0.00000 -0.00186 -0.00186 -0.13054 D23 3.03492 0.00001 0.00000 -0.00157 -0.00157 3.03335 D24 -2.19259 0.00008 0.00000 -0.00235 -0.00235 -2.19494 D25 0.97102 -0.00002 0.00000 -0.00206 -0.00206 0.96896 D26 -3.12198 -0.00017 0.00000 -0.00163 -0.00163 -3.12361 D27 0.01392 0.00028 0.00000 0.00438 0.00438 0.01830 D28 -0.00327 -0.00006 0.00000 -0.00195 -0.00195 -0.00522 D29 3.13263 0.00039 0.00000 0.00407 0.00407 3.13669 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.199305 0.001800 NO RMS Displacement 0.058535 0.001200 NO Predicted change in Energy=-4.533805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899318 0.075330 1.099030 2 6 0 1.865610 0.376887 0.342411 3 1 0 3.822158 0.619958 1.037391 4 1 0 2.867201 -0.727410 1.813336 5 1 0 1.941124 1.194549 -0.354076 6 6 0 0.539257 -0.361075 0.360497 7 6 0 -0.602634 0.469828 -0.272428 8 1 0 0.266782 -0.610536 1.379731 9 1 0 0.638684 -1.295400 -0.185381 10 1 0 -0.730114 1.391248 0.284582 11 1 0 -0.323302 0.732491 -1.289948 12 6 0 -1.896055 -0.304695 -0.289040 13 6 0 -2.969849 0.012600 0.402367 14 1 0 -1.899329 -1.186784 -0.906949 15 1 0 -3.862199 -0.582651 0.367694 16 1 0 -3.001169 0.882523 1.032639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316040 0.000000 3 H 1.073337 2.090493 0.000000 4 H 1.075014 2.094343 1.824673 0.000000 5 H 2.069373 1.076739 2.409279 3.041252 0.000000 6 C 2.511129 1.517935 3.492571 2.768441 2.212648 7 C 3.781560 2.545368 4.617028 4.221794 2.646241 8 H 2.734859 2.146459 3.777831 2.638911 3.011285 9 H 2.939231 2.140200 3.911301 3.046928 2.815076 10 H 3.945598 2.787483 4.678119 4.445951 2.753559 11 H 4.065017 2.753614 4.755419 4.684121 2.493387 12 C 5.006672 3.874714 5.942420 5.223723 4.120182 13 C 5.910702 4.849533 6.848613 6.050587 5.107530 14 H 5.352000 4.263888 6.307154 5.507339 4.552527 15 H 6.832708 5.807680 7.806670 6.884450 6.112115 16 H 5.955814 4.941420 6.828379 6.135075 5.142626 6 7 8 9 10 6 C 0.000000 7 C 1.547550 0.000000 8 H 1.084117 2.157012 0.000000 9 H 1.086661 2.159741 1.748406 0.000000 10 H 2.165110 1.084216 2.490039 3.051647 0.000000 11 H 2.159598 1.087366 3.046162 2.501565 1.754594 12 C 2.521075 1.507680 2.748854 2.723443 2.136511 13 C 3.529194 2.503620 3.437924 3.883018 2.632671 14 H 2.869655 2.197362 3.202031 2.640828 3.071329 15 H 4.407035 3.484570 4.251291 4.590408 3.703126 16 H 3.812208 2.761610 3.609599 4.413100 2.444603 11 12 13 14 15 11 H 0.000000 12 C 2.133336 0.000000 13 C 3.222791 1.315961 0.000000 14 H 2.512801 1.076989 2.073366 0.000000 15 H 4.123247 2.091478 1.073226 2.417136 0.000000 16 H 3.547942 2.092271 1.074704 3.042710 1.824900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012042 -0.355782 -0.183543 2 6 0 -1.894156 0.327156 -0.057498 3 1 0 -3.938020 0.120070 -0.444658 4 1 0 -3.049491 -1.419516 -0.032804 5 1 0 -1.902769 1.390657 -0.225604 6 6 0 -0.555062 -0.274350 0.328697 7 6 0 0.630690 0.649242 -0.039921 8 1 0 -0.420732 -1.229985 -0.165294 9 1 0 -0.537655 -0.458747 1.399457 10 1 0 0.639964 0.814534 -1.111424 11 1 0 0.488798 1.612705 0.443784 12 6 0 1.943645 0.053010 0.400257 13 6 0 2.894158 -0.353129 -0.414194 14 1 0 2.070765 -0.051472 1.464601 15 1 0 3.805765 -0.786390 -0.049405 16 1 0 2.799982 -0.268745 -1.481434 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9408378 1.3419761 1.3198670 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3827503887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689717823 A.U. after 13 cycles Convg = 0.2217D-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 -0.000212116 0.000710352 0.000655204 2 6 0.000072573 -0.000420109 0.000279711 3 1 0.000021102 -0.000008532 0.000008527 4 1 -0.000028692 0.000026233 0.000003934 5 1 0.000291088 -0.000728562 -0.000764050 6 6 0.000334095 0.000722463 -0.000066014 7 6 -0.000298512 0.000137278 0.000400211 8 1 0.000322841 -0.000527654 -0.000104710 9 1 -0.000101537 0.000245647 -0.000651420 10 1 0.000282563 0.000262902 0.000030414 11 1 0.000100340 0.000000804 0.000348678 12 6 -0.000365253 -0.000437767 -0.000043418 13 6 -0.000066772 0.000002914 0.000092030 14 1 -0.000194788 0.000020610 -0.000050800 15 1 -0.000089236 -0.000035036 0.000021962 16 1 -0.000067695 0.000028458 -0.000160259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764050 RMS 0.000320744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000890097 RMS 0.000271421 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 11 13 14 Trust test= 9.49D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- -0.00174 0.00158 0.00234 0.01627 0.01976 Eigenvalues --- 0.02933 0.03181 0.03236 0.03496 0.04072 Eigenvalues --- 0.04274 0.05378 0.05521 0.09188 0.09215 Eigenvalues --- 0.12677 0.14211 0.15923 0.15990 0.16000 Eigenvalues --- 0.16005 0.16036 0.16115 0.19498 0.21869 Eigenvalues --- 0.22177 0.23171 0.28112 0.30537 0.32042 Eigenvalues --- 0.34968 0.35188 0.35301 0.35367 0.36339 Eigenvalues --- 0.36466 0.36575 0.36582 0.36827 0.36842 Eigenvalues --- 0.62946 0.635751000.000001000.000001000.00000 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=-2.76358888D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.259 Iteration 1 RMS(Cart)= 0.07968989 RMS(Int)= 0.00324968 Iteration 2 RMS(Cart)= 0.00447507 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48696 0.00004 0.00000 0.00008 0.00008 2.48703 R2 2.02831 0.00001 0.00000 0.00004 0.00004 2.02835 R3 2.03148 -0.00002 0.00000 -0.00026 -0.00026 2.03122 R4 2.03474 -0.00004 0.00000 0.00018 0.00018 2.03492 R5 2.86848 -0.00008 0.00000 -0.00354 -0.00354 2.86494 R6 2.92444 0.00024 0.00000 0.00150 0.00150 2.92594 R7 2.04868 -0.00006 0.00000 -0.00067 -0.00067 2.04801 R8 2.05349 0.00011 0.00000 0.00113 0.00113 2.05462 R9 2.04887 0.00021 0.00000 -0.00020 -0.00020 2.04867 R10 2.05482 -0.00030 0.00000 -0.00031 -0.00031 2.05451 R11 2.84910 0.00089 0.00000 0.00177 0.00177 2.85088 R12 2.48681 0.00016 0.00000 0.00023 0.00023 2.48704 R13 2.03521 0.00001 0.00000 -0.00006 -0.00006 2.03515 R14 2.02810 0.00009 0.00000 0.00017 0.00017 2.02827 R15 2.03090 -0.00007 0.00000 -0.00019 -0.00019 2.03071 A1 2.12474 0.00004 0.00000 0.00027 0.00026 2.12501 A2 2.12898 -0.00004 0.00000 -0.00039 -0.00039 2.12859 A3 2.02945 0.00000 0.00000 0.00013 0.00013 2.02958 A4 2.08381 -0.00005 0.00000 0.00093 0.00092 2.08473 A5 2.17497 0.00026 0.00000 0.00113 0.00112 2.17610 A6 2.02436 -0.00021 0.00000 -0.00213 -0.00214 2.02222 A7 1.95934 0.00053 0.00000 0.00088 0.00088 1.96022 A8 1.92057 -0.00016 0.00000 -0.00014 -0.00014 1.92042 A9 1.90930 -0.00020 0.00000 -0.00167 -0.00167 1.90763 A10 1.89928 -0.00022 0.00000 0.00074 0.00074 1.90002 A11 1.90044 -0.00008 0.00000 -0.00055 -0.00055 1.89989 A12 1.87279 0.00010 0.00000 0.00075 0.00075 1.87354 A13 1.91022 -0.00021 0.00000 0.00006 0.00005 1.91027 A14 1.89955 -0.00029 0.00000 -0.00163 -0.00163 1.89791 A15 1.94088 0.00044 0.00000 0.00029 0.00029 1.94117 A16 1.88143 0.00000 0.00000 -0.00101 -0.00101 1.88042 A17 1.91918 0.00007 0.00000 0.00179 0.00179 1.92097 A18 1.91151 -0.00002 0.00000 0.00042 0.00042 1.91193 A19 2.17775 0.00008 0.00000 -0.00032 -0.00032 2.17742 A20 2.01494 0.00013 0.00000 0.00060 0.00060 2.01553 A21 2.09029 -0.00021 0.00000 -0.00027 -0.00027 2.09002 A22 2.12675 0.00003 0.00000 0.00024 0.00023 2.12698 A23 2.12595 0.00000 0.00000 -0.00011 -0.00012 2.12584 A24 2.03048 -0.00003 0.00000 -0.00012 -0.00012 2.03036 D1 -0.00654 -0.00001 0.00000 -0.00302 -0.00302 -0.00956 D2 3.12482 0.00000 0.00000 -0.01150 -0.01151 3.11331 D3 3.13330 -0.00003 0.00000 0.00100 0.00101 3.13431 D4 -0.01852 -0.00002 0.00000 -0.00748 -0.00748 -0.02600 D5 2.81976 -0.00073 0.00000 -0.16782 -0.16782 2.65193 D6 0.70167 -0.00071 0.00000 -0.16926 -0.16927 0.53241 D7 -1.35170 -0.00062 0.00000 -0.16909 -0.16909 -1.52079 D8 -0.33175 -0.00073 0.00000 -0.17603 -0.17602 -0.50778 D9 -2.44984 -0.00070 0.00000 -0.17747 -0.17746 -2.62730 D10 1.77998 -0.00061 0.00000 -0.17730 -0.17729 1.60268 D11 -1.05498 0.00019 0.00000 0.00212 0.00212 -1.05286 D12 0.99713 -0.00009 0.00000 0.00000 0.00000 0.99713 D13 3.10434 -0.00003 0.00000 -0.00036 -0.00036 3.10397 D14 1.07526 0.00020 0.00000 0.00304 0.00304 1.07830 D15 3.12737 -0.00009 0.00000 0.00092 0.00092 3.12829 D16 -1.04860 -0.00003 0.00000 0.00055 0.00055 -1.04805 D17 3.11139 0.00015 0.00000 0.00403 0.00403 3.11542 D18 -1.11969 -0.00013 0.00000 0.00191 0.00191 -1.11778 D19 0.98752 -0.00007 0.00000 0.00155 0.00155 0.98907 D20 1.98809 0.00015 0.00000 0.00893 0.00893 1.99702 D21 -1.13120 0.00006 0.00000 0.00900 0.00900 -1.12220 D22 -0.13054 0.00008 0.00000 0.00745 0.00745 -0.12310 D23 3.03335 0.00000 0.00000 0.00752 0.00752 3.04087 D24 -2.19494 0.00005 0.00000 0.00735 0.00735 -2.18759 D25 0.96896 -0.00003 0.00000 0.00742 0.00742 0.97638 D26 -3.12361 -0.00004 0.00000 0.00285 0.00285 -3.12076 D27 0.01830 0.00009 0.00000 -0.00200 -0.00200 0.01630 D28 -0.00522 0.00005 0.00000 0.00279 0.00279 -0.00243 D29 3.13669 0.00018 0.00000 -0.00207 -0.00207 3.13462 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.237791 0.001800 NO RMS Displacement 0.079654 0.001200 NO Predicted change in Energy=-8.719369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.863441 0.116985 1.144246 2 6 0 1.879908 0.339441 0.298525 3 1 0 3.796649 0.642921 1.076354 4 1 0 2.778728 -0.601576 1.939137 5 1 0 2.006145 1.073743 -0.478929 6 6 0 0.550029 -0.388365 0.311244 7 6 0 -0.598713 0.476112 -0.263592 8 1 0 0.296149 -0.680084 1.323660 9 1 0 0.633009 -1.298797 -0.277281 10 1 0 -0.707373 1.374881 0.332814 11 1 0 -0.335997 0.778901 -1.274188 12 6 0 -1.898559 -0.289226 -0.287830 13 6 0 -2.959642 0.011196 0.430448 14 1 0 -1.917833 -1.149273 -0.935733 15 1 0 -3.856084 -0.577717 0.390754 16 1 0 -2.974372 0.857723 1.092227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316080 0.000000 3 H 1.073357 2.090697 0.000000 4 H 1.074876 2.094038 1.824645 0.000000 5 H 2.070034 1.076834 2.410481 3.041483 0.000000 6 C 2.510208 1.516060 3.491344 2.768138 2.209617 7 C 3.754662 2.545234 4.598096 4.173791 2.681197 8 H 2.694159 2.144440 3.750333 2.558939 3.041270 9 H 3.000001 2.137786 3.951102 3.162710 2.748656 10 H 3.871877 2.786994 4.623292 4.317355 2.848296 11 H 4.064894 2.752597 4.756291 4.683235 2.490984 12 C 4.989237 3.875028 5.930032 5.189793 4.140159 13 C 5.867622 4.852462 6.816431 5.964941 5.158974 14 H 5.365660 4.261749 6.317892 5.533763 4.532999 15 H 6.797233 5.809586 7.779739 6.813134 6.152187 16 H 5.884850 4.945970 6.774446 5.995413 5.226925 6 7 8 9 10 6 C 0.000000 7 C 1.548342 0.000000 8 H 1.083763 2.157994 0.000000 9 H 1.087260 2.160469 1.749083 0.000000 10 H 2.165770 1.084110 2.492332 3.052441 0.000000 11 H 2.158969 1.087201 3.045827 2.499925 1.753730 12 C 2.522756 1.508618 2.750712 2.725469 2.138545 13 C 3.534353 2.504361 3.446139 3.888972 2.634746 14 H 2.867801 2.198574 3.197924 2.638696 3.073399 15 H 4.410897 3.485570 4.256975 4.595453 3.705453 16 H 3.818910 2.761817 3.621426 4.420332 2.446109 11 12 13 14 15 11 H 0.000000 12 C 2.134338 0.000000 13 C 3.221594 1.316083 0.000000 14 H 2.516866 1.076955 2.073284 0.000000 15 H 4.123525 2.091796 1.073314 2.417243 0.000000 16 H 3.545019 2.092230 1.074605 3.042520 1.824820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983915 -0.423061 -0.150688 2 6 0 -1.901548 0.322048 -0.077462 3 1 0 -3.920027 -0.027079 -0.495634 4 1 0 -2.981164 -1.459857 0.132867 5 1 0 -1.948505 1.354876 -0.378516 6 6 0 -0.556627 -0.157963 0.431669 7 6 0 0.623334 0.617326 -0.203927 8 1 0 -0.435583 -1.214241 0.221508 9 1 0 -0.516581 -0.035586 1.511277 10 1 0 0.608080 0.479979 -1.279193 11 1 0 0.492817 1.677901 -0.003549 12 6 0 1.945373 0.156465 0.357988 13 6 0 2.880751 -0.459308 -0.333363 14 1 0 2.092754 0.343214 1.408338 15 1 0 3.798367 -0.784177 0.118791 16 1 0 2.765632 -0.668068 -1.381191 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3867605 1.3516153 1.3282892 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4547286528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690520983 A.U. after 13 cycles Convg = 0.3004D-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 -0.000309047 0.000710138 0.000615465 2 6 -0.000185262 -0.000797856 -0.000154181 3 1 -0.000086193 0.000185151 0.000158469 4 1 -0.000049267 0.000062368 0.000000518 5 1 0.000328090 -0.000845652 -0.000803395 6 6 0.000376697 0.000820164 0.000427381 7 6 -0.000196785 0.000074513 0.000273501 8 1 0.000393934 -0.000764920 0.000013198 9 1 -0.000167549 0.000487497 -0.000742977 10 1 0.000166970 0.000118100 0.000112919 11 1 -0.000047135 0.000032518 0.000128709 12 6 -0.000105120 -0.000068967 0.000099581 13 6 0.000180979 -0.000285017 0.000315518 14 1 -0.000109931 0.000040929 -0.000104425 15 1 -0.000082372 0.000082186 -0.000140586 16 1 -0.000108010 0.000148845 -0.000199695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845652 RMS 0.000363275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000924927 RMS 0.000278723 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 14 15 Trust test= 9.21D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- -0.00093 0.00153 0.00234 0.01554 0.01976 Eigenvalues --- 0.02896 0.03141 0.03236 0.03370 0.04068 Eigenvalues --- 0.04270 0.05377 0.05514 0.09195 0.09199 Eigenvalues --- 0.12674 0.14190 0.15918 0.15989 0.15997 Eigenvalues --- 0.16001 0.16029 0.16114 0.19421 0.21868 Eigenvalues --- 0.22175 0.23045 0.28107 0.30464 0.31641 Eigenvalues --- 0.34957 0.35166 0.35295 0.35314 0.36339 Eigenvalues --- 0.36457 0.36574 0.36582 0.36826 0.36838 Eigenvalues --- 0.62940 0.635571000.000001000.000001000.00000 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=-2.57083265D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.09629452 RMS(Int)= 0.01441216 Iteration 2 RMS(Cart)= 0.02288656 RMS(Int)= 0.00025143 Iteration 3 RMS(Cart)= 0.00037072 RMS(Int)= 0.00000973 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48703 0.00000 0.00000 0.00007 0.00007 2.48710 R2 2.02835 0.00001 0.00000 0.00004 0.00004 2.02839 R3 2.03122 -0.00004 0.00000 -0.00056 -0.00056 2.03066 R4 2.03492 0.00004 0.00000 0.00069 0.00069 2.03561 R5 2.86494 -0.00059 0.00000 -0.00912 -0.00912 2.85582 R6 2.92594 0.00012 0.00000 0.00073 0.00073 2.92667 R7 2.04801 0.00013 0.00000 0.00023 0.00023 2.04824 R8 2.05462 -0.00002 0.00000 0.00096 0.00096 2.05559 R9 2.04867 0.00014 0.00000 -0.00004 -0.00004 2.04863 R10 2.05451 -0.00012 0.00000 0.00057 0.00057 2.05508 R11 2.85088 0.00024 0.00000 -0.00180 -0.00180 2.84907 R12 2.48704 -0.00002 0.00000 -0.00033 -0.00033 2.48671 R13 2.03515 0.00003 0.00000 0.00043 0.00043 2.03558 R14 2.02827 0.00003 0.00000 -0.00024 -0.00024 2.02803 R15 2.03071 0.00000 0.00000 0.00032 0.00032 2.03103 A1 2.12501 0.00003 0.00000 0.00033 0.00031 2.12532 A2 2.12859 -0.00005 0.00000 -0.00080 -0.00082 2.12778 A3 2.02958 0.00002 0.00000 0.00049 0.00047 2.03005 A4 2.08473 0.00006 0.00000 0.00263 0.00261 2.08734 A5 2.17610 0.00018 0.00000 0.00138 0.00136 2.17745 A6 2.02222 -0.00024 0.00000 -0.00383 -0.00385 2.01837 A7 1.96022 0.00000 0.00000 -0.00464 -0.00465 1.95558 A8 1.92042 0.00001 0.00000 0.00223 0.00224 1.92266 A9 1.90763 -0.00006 0.00000 -0.00273 -0.00274 1.90489 A10 1.90002 0.00001 0.00000 0.00486 0.00486 1.90488 A11 1.89989 0.00002 0.00000 -0.00109 -0.00111 1.89878 A12 1.87354 0.00003 0.00000 0.00163 0.00163 1.87517 A13 1.91027 -0.00021 0.00000 -0.00185 -0.00185 1.90842 A14 1.89791 -0.00005 0.00000 0.00247 0.00247 1.90039 A15 1.94117 0.00030 0.00000 0.00095 0.00095 1.94213 A16 1.88042 0.00002 0.00000 0.00034 0.00034 1.88076 A17 1.92097 0.00004 0.00000 0.00000 0.00000 1.92097 A18 1.91193 -0.00011 0.00000 -0.00191 -0.00191 1.91002 A19 2.17742 0.00009 0.00000 0.00135 0.00135 2.17877 A20 2.01553 0.00002 0.00000 -0.00112 -0.00113 2.01441 A21 2.09002 -0.00011 0.00000 -0.00014 -0.00014 2.08987 A22 2.12698 -0.00002 0.00000 -0.00060 -0.00062 2.12636 A23 2.12584 0.00003 0.00000 0.00025 0.00022 2.12606 A24 2.03036 -0.00001 0.00000 0.00040 0.00037 2.03073 D1 -0.00956 0.00013 0.00000 -0.00032 -0.00033 -0.00990 D2 3.11331 0.00031 0.00000 0.01173 0.01175 3.12505 D3 3.13431 -0.00014 0.00000 -0.01306 -0.01307 3.12124 D4 -0.02600 0.00004 0.00000 -0.00101 -0.00100 -0.02700 D5 2.65193 -0.00090 0.00000 -0.24673 -0.24672 2.40521 D6 0.53241 -0.00092 0.00000 -0.25135 -0.25134 0.28107 D7 -1.52079 -0.00092 0.00000 -0.25301 -0.25300 -1.77379 D8 -0.50778 -0.00072 0.00000 -0.23500 -0.23501 -0.74279 D9 -2.62730 -0.00075 0.00000 -0.23962 -0.23963 -2.86693 D10 1.60268 -0.00075 0.00000 -0.24129 -0.24129 1.36139 D11 -1.05286 0.00005 0.00000 -0.00760 -0.00760 -1.06046 D12 0.99713 -0.00008 0.00000 -0.00682 -0.00682 0.99031 D13 3.10397 -0.00006 0.00000 -0.00698 -0.00698 3.09700 D14 1.07830 0.00006 0.00000 -0.00445 -0.00445 1.07385 D15 3.12829 -0.00006 0.00000 -0.00367 -0.00367 3.12462 D16 -1.04805 -0.00004 0.00000 -0.00383 -0.00383 -1.05188 D17 3.11542 0.00011 0.00000 -0.00041 -0.00042 3.11500 D18 -1.11778 -0.00001 0.00000 0.00037 0.00037 -1.11741 D19 0.98907 0.00001 0.00000 0.00021 0.00021 0.98927 D20 1.99702 0.00006 0.00000 -0.00353 -0.00353 1.99349 D21 -1.12220 -0.00005 0.00000 -0.00793 -0.00793 -1.13013 D22 -0.12310 0.00010 0.00000 -0.00184 -0.00184 -0.12493 D23 3.04087 -0.00001 0.00000 -0.00623 -0.00623 3.03464 D24 -2.18759 0.00011 0.00000 -0.00109 -0.00109 -2.18868 D25 0.97638 0.00000 0.00000 -0.00549 -0.00549 0.97089 D26 -3.12076 -0.00021 0.00000 -0.01021 -0.01021 -3.13097 D27 0.01630 0.00018 0.00000 0.00371 0.00371 0.02000 D28 -0.00243 -0.00010 0.00000 -0.00565 -0.00565 -0.00808 D29 3.13462 0.00029 0.00000 0.00827 0.00827 -3.14030 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.393577 0.001800 NO RMS Displacement 0.117421 0.001200 NO Predicted change in Energy=-1.402079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.801264 0.185125 1.191669 2 6 0 1.898633 0.270883 0.237697 3 1 0 3.742214 0.697564 1.127145 4 1 0 2.633929 -0.393305 2.081689 5 1 0 2.097974 0.876679 -0.630420 6 6 0 0.563238 -0.436528 0.248964 7 6 0 -0.583704 0.478813 -0.246248 8 1 0 0.333364 -0.784683 1.249338 9 1 0 0.617239 -1.310731 -0.396089 10 1 0 -0.663042 1.340377 0.406941 11 1 0 -0.340765 0.839490 -1.243017 12 6 0 -1.896146 -0.262065 -0.286861 13 6 0 -2.935339 0.007530 0.474071 14 1 0 -1.946053 -1.075897 -0.990786 15 1 0 -3.844936 -0.558531 0.411249 16 1 0 -2.922384 0.812143 1.186514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316116 0.000000 3 H 1.073379 2.090924 0.000000 4 H 1.074577 2.093349 1.824676 0.000000 5 H 2.071925 1.077197 2.413429 3.042308 0.000000 6 C 2.506772 1.511236 3.487585 2.765593 2.203007 7 C 3.689426 2.537604 4.543965 4.066084 2.738116 8 H 2.652241 2.141892 3.719172 2.477617 3.067158 9 H 3.086831 2.131937 4.014842 3.323867 2.651839 10 H 3.735214 2.781122 4.509787 4.084171 2.985689 11 H 4.028429 2.744218 4.723191 4.628419 2.514778 12 C 4.944866 3.867757 5.891638 5.113593 4.167465 13 C 5.784039 4.846907 6.744803 5.810495 5.225855 14 H 5.374971 4.254950 6.323541 5.557182 4.505172 15 H 6.733056 5.805740 7.723672 6.692783 6.201860 16 H 5.757892 4.943219 6.665847 5.755610 5.339420 6 7 8 9 10 6 C 0.000000 7 C 1.548729 0.000000 8 H 1.083883 2.161993 0.000000 9 H 1.087769 2.160367 1.750640 0.000000 10 H 2.164743 1.084087 2.493660 3.051615 0.000000 11 H 2.161354 1.087500 3.050282 2.501702 1.754170 12 C 2.523117 1.507665 2.757490 2.725571 2.137692 13 C 3.533823 2.504228 3.451530 3.887905 2.635209 14 H 2.870944 2.197147 3.209159 2.641833 3.072155 15 H 4.412847 3.484827 4.267520 4.596586 3.705444 16 H 3.819390 2.762850 3.626802 4.420425 2.447732 11 12 13 14 15 11 H 0.000000 12 C 2.132339 0.000000 13 C 3.220616 1.315911 0.000000 14 H 2.511827 1.077182 2.073235 0.000000 15 H 4.119499 2.091179 1.073190 2.416428 0.000000 16 H 3.545155 2.092348 1.074777 3.042786 1.825070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928885 0.510266 -0.077688 2 6 0 1.909549 -0.322050 -0.096765 3 1 0 3.875176 0.255064 -0.515350 4 1 0 2.857658 1.485520 0.367870 5 1 0 2.016716 -1.283689 -0.570179 6 6 0 0.556546 -0.041465 0.515190 7 6 0 -0.603124 -0.505982 -0.400206 8 1 0 0.449269 1.018519 0.714503 9 1 0 0.481054 -0.561542 1.467589 10 1 0 -0.552186 0.027090 -1.342799 11 1 0 -0.481842 -1.565835 -0.611531 12 6 0 -1.942060 -0.274696 0.253103 13 6 0 -2.853947 0.569407 -0.179995 14 1 0 -2.125580 -0.847507 1.146708 15 1 0 -3.789097 0.702890 0.329331 16 1 0 -2.706261 1.156615 -1.067982 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5659422 1.3760468 1.3468236 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7991222127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691693706 A.U. after 13 cycles Convg = 0.5146D-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 -0.000554842 0.001625756 0.000679163 2 6 0.000113842 -0.000119864 0.000394204 3 1 0.000024783 -0.000008700 0.000039268 4 1 0.000188827 -0.000462942 -0.000256404 5 1 0.000555146 -0.001226137 -0.000631087 6 6 0.000664375 -0.000067097 -0.000254759 7 6 -0.000533950 0.000711143 0.000588400 8 1 0.000178753 -0.000378163 -0.000217611 9 1 -0.000409374 0.000396351 -0.000480939 10 1 0.000322489 0.000082609 -0.000035000 11 1 0.000229783 -0.000046978 0.000445783 12 6 -0.000374868 -0.000630021 -0.000381062 13 6 -0.000238084 0.000525832 -0.000277211 14 1 -0.000159455 -0.000013004 0.000146410 15 1 -0.000033440 -0.000216364 0.000245354 16 1 0.000026016 -0.000172422 -0.000004509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625756 RMS 0.000460817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000934797 RMS 0.000297805 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 15 16 Trust test= 8.36D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00045 0.00159 0.00234 0.01621 0.01994 Eigenvalues --- 0.02992 0.03150 0.03238 0.03924 0.04172 Eigenvalues --- 0.04273 0.05381 0.05514 0.09184 0.09283 Eigenvalues --- 0.12676 0.14201 0.15926 0.15989 0.15999 Eigenvalues --- 0.16011 0.16041 0.16125 0.19481 0.21866 Eigenvalues --- 0.22207 0.23047 0.28144 0.30635 0.31935 Eigenvalues --- 0.34960 0.35199 0.35312 0.35336 0.36342 Eigenvalues --- 0.36467 0.36576 0.36583 0.36827 0.36841 Eigenvalues --- 0.62943 0.635751000.000001000.000001000.00000 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=-2.24344542D-04. Quartic linear search produced a step of 0.90646. Iteration 1 RMS(Cart)= 0.08663561 RMS(Int)= 0.03706243 Iteration 2 RMS(Cart)= 0.05920657 RMS(Int)= 0.00177964 Iteration 3 RMS(Cart)= 0.00241893 RMS(Int)= 0.00002864 Iteration 4 RMS(Cart)= 0.00000252 RMS(Int)= 0.00002855 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48710 0.00003 0.00006 -0.00006 0.00000 2.48710 R2 2.02839 0.00002 0.00004 0.00005 0.00009 2.02848 R3 2.03066 0.00001 -0.00051 0.00001 -0.00050 2.03015 R4 2.03561 -0.00008 0.00062 -0.00027 0.00035 2.03596 R5 2.85582 0.00020 -0.00826 0.00019 -0.00807 2.84775 R6 2.92667 0.00047 0.00066 0.00462 0.00528 2.93195 R7 2.04824 -0.00012 0.00021 -0.00105 -0.00085 2.04739 R8 2.05559 -0.00005 0.00087 0.00027 0.00114 2.05672 R9 2.04863 0.00002 -0.00004 -0.00072 -0.00076 2.04787 R10 2.05508 -0.00037 0.00051 -0.00225 -0.00173 2.05334 R11 2.84907 0.00093 -0.00163 0.00736 0.00573 2.85480 R12 2.48671 0.00020 -0.00030 0.00089 0.00059 2.48730 R13 2.03558 -0.00008 0.00039 -0.00111 -0.00072 2.03486 R14 2.02803 0.00013 -0.00021 0.00095 0.00074 2.02877 R15 2.03103 -0.00013 0.00029 -0.00115 -0.00085 2.03018 A1 2.12532 0.00009 0.00028 0.00098 0.00116 2.12648 A2 2.12778 -0.00008 -0.00074 -0.00068 -0.00152 2.12626 A3 2.03005 0.00000 0.00042 0.00000 0.00032 2.03037 A4 2.08734 -0.00013 0.00237 -0.00047 0.00187 2.08921 A5 2.17745 0.00036 0.00123 0.00290 0.00410 2.18155 A6 2.01837 -0.00023 -0.00349 -0.00252 -0.00604 2.01233 A7 1.95558 0.00017 -0.00421 0.00320 -0.00103 1.95455 A8 1.92266 0.00000 0.00203 -0.00258 -0.00055 1.92211 A9 1.90489 0.00011 -0.00249 0.00427 0.00177 1.90665 A10 1.90488 -0.00028 0.00441 -0.00631 -0.00190 1.90297 A11 1.89878 -0.00007 -0.00100 -0.00028 -0.00130 1.89748 A12 1.87517 0.00007 0.00148 0.00170 0.00318 1.87836 A13 1.90842 -0.00017 -0.00167 -0.00065 -0.00234 1.90609 A14 1.90039 -0.00032 0.00224 -0.00660 -0.00436 1.89603 A15 1.94213 0.00023 0.00086 0.00038 0.00124 1.94337 A16 1.88076 -0.00002 0.00031 -0.00311 -0.00282 1.87794 A17 1.92097 0.00014 0.00000 0.00565 0.00565 1.92662 A18 1.91002 0.00013 -0.00173 0.00409 0.00235 1.91237 A19 2.17877 -0.00014 0.00122 -0.00409 -0.00287 2.17589 A20 2.01441 0.00027 -0.00102 0.00454 0.00352 2.01793 A21 2.08987 -0.00013 -0.00013 -0.00054 -0.00068 2.08920 A22 2.12636 0.00008 -0.00056 0.00159 0.00094 2.12730 A23 2.12606 -0.00003 0.00020 -0.00036 -0.00024 2.12582 A24 2.03073 -0.00005 0.00034 -0.00098 -0.00073 2.03000 D1 -0.00990 0.00002 -0.00030 0.00100 0.00070 -0.00919 D2 3.12505 -0.00002 0.01065 -0.01782 -0.00717 3.11788 D3 3.12124 0.00050 -0.01185 0.03691 0.02505 -3.13689 D4 -0.02700 0.00046 -0.00090 0.01808 0.01718 -0.00981 D5 2.40521 -0.00081 -0.22365 -0.09656 -0.32021 2.08500 D6 0.28107 -0.00056 -0.22783 -0.08887 -0.31670 -0.03564 D7 -1.77379 -0.00071 -0.22933 -0.09198 -0.32131 -2.09510 D8 -0.74279 -0.00084 -0.21303 -0.11471 -0.32775 -1.07054 D9 -2.86693 -0.00059 -0.21722 -0.10703 -0.32424 3.09201 D10 1.36139 -0.00075 -0.21872 -0.11013 -0.32885 1.03254 D11 -1.06046 0.00026 -0.00689 0.01314 0.00625 -1.05421 D12 0.99031 -0.00004 -0.00618 0.00524 -0.00093 0.98938 D13 3.09700 0.00005 -0.00633 0.00623 -0.00009 3.09691 D14 1.07385 0.00017 -0.00404 0.00759 0.00355 1.07739 D15 3.12462 -0.00013 -0.00333 -0.00030 -0.00363 3.12099 D16 -1.05188 -0.00004 -0.00347 0.00069 -0.00279 -1.05467 D17 3.11500 0.00006 -0.00038 0.00595 0.00556 3.12056 D18 -1.11741 -0.00024 0.00033 -0.00195 -0.00161 -1.11903 D19 0.98927 -0.00015 0.00019 -0.00096 -0.00077 0.98850 D20 1.99349 0.00010 -0.00320 0.06225 0.05905 2.05253 D21 -1.13013 0.00014 -0.00719 0.06814 0.06096 -1.06917 D22 -0.12493 0.00007 -0.00166 0.05899 0.05732 -0.06761 D23 3.03464 0.00011 -0.00565 0.06488 0.05923 3.09387 D24 -2.18868 -0.00007 -0.00099 0.05694 0.05595 -2.13274 D25 0.97089 -0.00003 -0.00498 0.06283 0.05785 1.02874 D26 -3.13097 0.00027 -0.00926 0.02301 0.01375 -3.11722 D27 0.02000 -0.00008 0.00336 -0.01125 -0.00789 0.01211 D28 -0.00808 0.00023 -0.00512 0.01692 0.01180 0.00372 D29 -3.14030 -0.00012 0.00750 -0.01733 -0.00984 3.13305 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.503772 0.001800 NO RMS Displacement 0.143284 0.001200 NO Predicted change in Energy=-1.281687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715865 0.285160 1.228856 2 6 0 1.926704 0.189051 0.179974 3 1 0 3.672892 0.768323 1.175060 4 1 0 2.442942 -0.126720 2.182802 5 1 0 2.236583 0.610941 -0.761696 6 6 0 0.585279 -0.497515 0.167733 7 6 0 -0.563064 0.477717 -0.203010 8 1 0 0.380027 -0.932168 1.138701 9 1 0 0.603626 -1.307737 -0.558735 10 1 0 -0.602191 1.276812 0.527942 11 1 0 -0.340431 0.925508 -1.167675 12 6 0 -1.891658 -0.238032 -0.271886 13 6 0 -2.922428 0.020282 0.504796 14 1 0 -1.960910 -1.021393 -1.007446 15 1 0 -3.840096 -0.532086 0.431659 16 1 0 -2.887655 0.788717 1.254779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316118 0.000000 3 H 1.073425 2.091632 0.000000 4 H 1.074311 2.092256 1.824671 0.000000 5 H 2.073196 1.077385 2.416356 3.042499 0.000000 6 C 2.505586 1.506965 3.485743 2.765666 2.195294 7 C 3.583112 2.535537 4.463950 3.885038 2.857954 8 H 2.635555 2.137405 3.706204 2.448370 3.072375 9 H 3.192860 2.129930 4.091022 3.506268 2.527660 10 H 3.533291 2.774818 4.353579 3.739158 3.188288 11 H 3.936287 2.738326 4.649718 4.481077 2.627693 12 C 4.873933 3.868652 5.837004 4.982634 4.242999 13 C 5.690762 4.862929 6.671362 5.623568 5.344930 14 H 5.346059 4.241307 6.301280 5.511083 4.510416 15 H 6.654626 5.817162 7.660855 6.535090 6.297351 16 H 5.626160 4.969191 6.561063 5.487670 5.509591 6 7 8 9 10 6 C 0.000000 7 C 1.551522 0.000000 8 H 1.083434 2.162726 0.000000 9 H 1.088371 2.162303 1.752808 0.000000 10 H 2.165195 1.083685 2.493465 3.052008 0.000000 11 H 2.159919 1.086582 3.047850 2.499888 1.751299 12 C 2.528995 1.510696 2.762631 2.730018 2.144108 13 C 3.561704 2.505362 3.495026 3.915073 2.638732 14 H 2.852818 2.201913 3.177089 2.619194 3.079818 15 H 4.433374 3.487327 4.297606 4.618353 3.710177 16 H 3.859707 2.761448 3.694952 4.457914 2.447423 11 12 13 14 15 11 H 0.000000 12 C 2.136017 0.000000 13 C 3.206759 1.316225 0.000000 14 H 2.538119 1.076800 2.072795 0.000000 15 H 4.114621 2.092333 1.073580 2.416979 0.000000 16 H 3.517861 2.092111 1.074326 3.041877 1.824607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849123 0.600749 0.001952 2 6 0 1.929064 -0.333809 -0.108760 3 1 0 3.814807 0.501765 -0.456193 4 1 0 2.679247 1.498955 0.566322 5 1 0 2.137618 -1.223288 -0.679803 6 6 0 0.563878 -0.282224 0.527283 7 6 0 -0.571309 -0.324949 -0.529478 8 1 0 0.462044 0.619668 1.118935 9 1 0 0.448490 -1.131289 1.198347 10 1 0 -0.476499 0.529395 -1.189389 11 1 0 -0.450790 -1.220791 -1.132473 12 6 0 -1.932473 -0.335325 0.125754 13 6 0 -2.841588 0.605004 -0.021681 14 1 0 -2.134428 -1.176969 0.766340 15 1 0 -3.787949 0.563049 0.483508 16 1 0 -2.672710 1.462824 -0.646022 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7308441 1.4045016 1.3654788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0463532844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692499783 A.U. after 13 cycles Convg = 0.4398D-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 -0.000045091 -0.000248827 -0.000206629 2 6 0.001402453 -0.000532290 -0.001585147 3 1 -0.000464390 0.000816781 0.000222424 4 1 -0.000029422 -0.000158983 0.000153792 5 1 0.000166781 0.000346405 0.000321875 6 6 -0.001046444 -0.000884811 0.000812101 7 6 -0.000154830 -0.000245036 -0.000722719 8 1 -0.000248568 -0.000280175 0.000158910 9 1 -0.000237523 0.000611441 0.000514604 10 1 -0.000205937 -0.000240590 0.000174732 11 1 -0.000047126 0.000189972 -0.000393506 12 6 0.000611206 0.000812009 0.000756601 13 6 0.000359347 -0.001050192 0.000635923 14 1 0.000111614 0.000104832 -0.000311759 15 1 -0.000061041 0.000426380 -0.000434866 16 1 -0.000111029 0.000333084 -0.000096337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585147 RMS 0.000545837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001361766 RMS 0.000404640 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 16 17 Trust test= 6.29D-01 RLast= 8.06D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00144 0.00192 0.00236 0.01712 0.01996 Eigenvalues --- 0.03012 0.03142 0.03236 0.04011 0.04160 Eigenvalues --- 0.04271 0.05390 0.05516 0.09169 0.09207 Eigenvalues --- 0.12681 0.14195 0.15940 0.15990 0.15999 Eigenvalues --- 0.16028 0.16041 0.16127 0.19606 0.21871 Eigenvalues --- 0.22195 0.23195 0.28097 0.30760 0.31861 Eigenvalues --- 0.34961 0.35186 0.35307 0.35398 0.36342 Eigenvalues --- 0.36463 0.36576 0.36587 0.36827 0.36842 Eigenvalues --- 0.62947 0.635691000.000001000.000001000.00000 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=-2.77018112D-04. Quartic linear search produced a step of 0.02909. Iteration 1 RMS(Cart)= 0.06260045 RMS(Int)= 0.00186653 Iteration 2 RMS(Cart)= 0.00293416 RMS(Int)= 0.00006556 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00006552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48710 -0.00016 0.00000 -0.00005 -0.00005 2.48705 R2 2.02848 -0.00006 0.00000 -0.00010 -0.00010 2.02838 R3 2.03015 0.00020 -0.00001 0.00035 0.00033 2.03049 R4 2.03596 -0.00010 0.00001 -0.00020 -0.00019 2.03577 R5 2.84775 0.00101 -0.00023 0.00101 0.00077 2.84852 R6 2.93195 -0.00007 0.00015 -0.00078 -0.00063 2.93132 R7 2.04739 0.00030 -0.00002 0.00087 0.00084 2.04824 R8 2.05672 -0.00080 0.00003 -0.00228 -0.00225 2.05448 R9 2.04787 -0.00005 -0.00002 -0.00003 -0.00005 2.04781 R10 2.05334 0.00042 -0.00005 0.00179 0.00174 2.05509 R11 2.85480 -0.00112 0.00017 -0.00633 -0.00617 2.84863 R12 2.48730 -0.00014 0.00002 -0.00065 -0.00064 2.48667 R13 2.03486 0.00013 -0.00002 0.00110 0.00108 2.03594 R14 2.02877 -0.00014 0.00002 -0.00079 -0.00077 2.02800 R15 2.03018 0.00017 -0.00002 0.00098 0.00096 2.03114 A1 2.12648 0.00000 0.00003 0.00041 0.00039 2.12686 A2 2.12626 -0.00001 -0.00004 -0.00055 -0.00065 2.12561 A3 2.03037 0.00002 0.00001 0.00037 0.00032 2.03070 A4 2.08921 -0.00006 0.00005 -0.00043 -0.00067 2.08854 A5 2.18155 -0.00066 0.00012 -0.00209 -0.00226 2.17929 A6 2.01233 0.00073 -0.00018 0.00306 0.00260 2.01493 A7 1.95455 -0.00136 -0.00003 -0.01076 -0.01079 1.94376 A8 1.92211 0.00062 -0.00002 0.00591 0.00589 1.92799 A9 1.90665 0.00047 0.00005 0.00386 0.00390 1.91055 A10 1.90297 0.00027 -0.00006 0.00134 0.00129 1.90427 A11 1.89748 0.00026 -0.00004 0.00023 0.00019 1.89767 A12 1.87836 -0.00022 0.00009 -0.00026 -0.00019 1.87817 A13 1.90609 -0.00015 -0.00007 -0.00386 -0.00393 1.90215 A14 1.89603 0.00023 -0.00013 0.00466 0.00454 1.90057 A15 1.94337 0.00009 0.00004 0.00064 0.00067 1.94403 A16 1.87794 0.00010 -0.00008 0.00241 0.00234 1.88028 A17 1.92662 -0.00016 0.00016 -0.00350 -0.00334 1.92328 A18 1.91237 -0.00010 0.00007 -0.00017 -0.00011 1.91226 A19 2.17589 0.00035 -0.00008 0.00395 0.00386 2.17975 A20 2.01793 -0.00039 0.00010 -0.00390 -0.00380 2.01413 A21 2.08920 0.00004 -0.00002 0.00002 0.00000 2.08920 A22 2.12730 -0.00009 0.00003 -0.00115 -0.00121 2.12609 A23 2.12582 0.00006 -0.00001 0.00051 0.00042 2.12624 A24 2.03000 0.00004 -0.00002 0.00089 0.00079 2.03079 D1 -0.00919 0.00048 0.00002 0.00512 0.00516 -0.00403 D2 3.11788 0.00118 -0.00021 0.05253 0.05230 -3.11300 D3 -3.13689 -0.00028 0.00073 -0.01581 -0.01505 3.13124 D4 -0.00981 0.00043 0.00050 0.03161 0.03208 0.02227 D5 2.08500 -0.00038 -0.00932 -0.09067 -0.10000 1.98499 D6 -0.03564 -0.00024 -0.00921 -0.08921 -0.09842 -0.13406 D7 -2.09510 -0.00062 -0.00935 -0.09470 -0.10407 -2.19917 D8 -1.07054 0.00028 -0.00953 -0.04514 -0.05467 -1.12521 D9 3.09201 0.00043 -0.00943 -0.04368 -0.05309 3.03892 D10 1.03254 0.00005 -0.00957 -0.04917 -0.05874 0.97381 D11 -1.05421 -0.00023 0.00018 -0.02547 -0.02528 -1.07949 D12 0.98938 -0.00007 -0.00003 -0.02210 -0.02213 0.96726 D13 3.09691 0.00001 0.00000 -0.01885 -0.01885 3.07806 D14 1.07739 -0.00016 0.00010 -0.02418 -0.02407 1.05332 D15 3.12099 0.00001 -0.00011 -0.02081 -0.02091 3.10007 D16 -1.05467 0.00009 -0.00008 -0.01756 -0.01764 -1.07231 D17 3.12056 -0.00013 0.00016 -0.02362 -0.02346 3.09710 D18 -1.11903 0.00003 -0.00005 -0.02025 -0.02031 -1.13933 D19 0.98850 0.00012 -0.00002 -0.01701 -0.01703 0.97147 D20 2.05253 -0.00019 0.00172 -0.07132 -0.06960 1.98293 D21 -1.06917 -0.00035 0.00177 -0.07563 -0.07386 -1.14302 D22 -0.06761 0.00005 0.00167 -0.06445 -0.06279 -0.13040 D23 3.09387 -0.00011 0.00172 -0.06877 -0.06704 3.02683 D24 -2.13274 0.00009 0.00163 -0.06520 -0.06357 -2.19631 D25 1.02874 -0.00007 0.00168 -0.06951 -0.06782 0.96092 D26 -3.11722 -0.00059 0.00040 -0.01765 -0.01725 -3.13447 D27 0.01211 0.00020 -0.00023 0.00750 0.00726 0.01937 D28 0.00372 -0.00043 0.00034 -0.01321 -0.01286 -0.00914 D29 3.13305 0.00036 -0.00029 0.01193 0.01165 -3.13848 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.190011 0.001800 NO RMS Displacement 0.062642 0.001200 NO Predicted change in Energy=-1.508876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.681853 0.320217 1.229567 2 6 0 1.931573 0.140405 0.163340 3 1 0 3.627368 0.825697 1.178339 4 1 0 2.378261 -0.026255 2.200294 5 1 0 2.265090 0.510392 -0.791863 6 6 0 0.579999 -0.526994 0.163376 7 6 0 -0.545677 0.476035 -0.201280 8 1 0 0.370089 -0.957800 1.135559 9 1 0 0.575405 -1.336029 -0.562851 10 1 0 -0.574282 1.260674 0.545605 11 1 0 -0.310120 0.937384 -1.157490 12 6 0 -1.885597 -0.209147 -0.287840 13 6 0 -2.894039 0.003592 0.530295 14 1 0 -1.985338 -0.930524 -1.081814 15 1 0 -3.826308 -0.517798 0.426734 16 1 0 -2.832793 0.717014 1.331882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316090 0.000000 3 H 1.073374 2.091786 0.000000 4 H 1.074487 2.092006 1.824961 0.000000 5 H 2.072688 1.077283 2.415970 3.042007 0.000000 6 C 2.504460 1.507373 3.485165 2.762883 2.197313 7 C 3.533914 2.526334 4.409072 3.816971 2.872348 8 H 2.643183 2.142311 3.713833 2.456460 3.075968 9 H 3.223823 2.132229 4.125442 3.549756 2.513315 10 H 3.457554 2.771360 4.271231 3.621007 3.227039 11 H 3.876962 2.721204 4.579561 4.408027 2.635852 12 C 4.841936 3.859603 5.797703 4.940116 4.242638 13 C 5.628482 4.841478 6.604890 5.530546 5.349913 14 H 5.356259 4.247292 6.300402 5.534522 4.497383 15 H 6.610823 5.801362 7.610991 6.471771 6.296610 16 H 5.529850 4.939347 6.462899 5.334949 5.526428 6 7 8 9 10 6 C 0.000000 7 C 1.551189 0.000000 8 H 1.083880 2.163712 0.000000 9 H 1.087182 2.161281 1.752087 0.000000 10 H 2.161994 1.083657 2.482238 3.048495 0.000000 11 H 2.163654 1.087505 3.051635 2.511206 1.753519 12 C 2.526615 1.507432 2.770318 2.720666 2.138820 13 C 3.533425 2.504638 3.456176 3.876416 2.638515 14 H 2.879981 2.196901 3.235046 2.644081 3.072608 15 H 4.414180 3.484917 4.278526 4.585179 3.708473 16 H 3.815772 2.763975 3.619668 4.406906 2.452483 11 12 13 14 15 11 H 0.000000 12 C 2.133765 0.000000 13 C 3.224473 1.315887 0.000000 14 H 2.510211 1.077371 2.072971 0.000000 15 H 4.122002 2.090991 1.073172 2.415622 0.000000 16 H 3.550974 2.092476 1.074832 3.042777 1.825138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814822 0.618928 -0.009640 2 6 0 1.928469 -0.351844 -0.073461 3 1 0 3.771929 0.544741 -0.489821 4 1 0 2.617240 1.531769 0.521589 5 1 0 2.158888 -1.248882 -0.623704 6 6 0 0.554082 -0.305730 0.543877 7 6 0 -0.553644 -0.307671 -0.542000 8 1 0 0.445025 0.579062 1.160356 9 1 0 0.415717 -1.172604 1.185243 10 1 0 -0.446876 0.578771 -1.156112 11 1 0 -0.415559 -1.174240 -1.184384 12 6 0 -1.928271 -0.350725 0.075171 13 6 0 -2.813628 0.620554 0.009436 14 1 0 -2.164737 -1.253017 0.614319 15 1 0 -3.777838 0.539560 0.473588 16 1 0 -2.614767 1.533769 -0.521371 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3589408 1.4280165 1.3817740 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4388564128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692573088 A.U. after 11 cycles Convg = 0.3446D-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 -0.000305481 0.000367112 0.000074343 2 6 0.000283159 0.001529618 0.000048923 3 1 0.000174703 -0.000348006 -0.000045668 4 1 0.000133297 -0.000265341 0.000058875 5 1 0.000187784 -0.000344839 0.000089421 6 6 0.000281440 -0.001660675 -0.000560842 7 6 -0.000161945 0.001020270 0.000375963 8 1 -0.000011139 0.000339251 -0.000097065 9 1 -0.000217188 -0.000018304 0.000181547 10 1 0.000309488 0.000154957 -0.000094847 11 1 0.000069753 -0.000195255 0.000518442 12 6 -0.000377414 -0.000792166 -0.000924141 13 6 -0.000213862 0.000774249 -0.000204986 14 1 -0.000175131 -0.000020402 0.000296025 15 1 -0.000018434 -0.000335926 0.000319421 16 1 0.000040971 -0.000204542 -0.000035411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660675 RMS 0.000473444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000955818 RMS 0.000261574 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= 4.86D-01 RLast= 2.76D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00191 0.00193 0.00237 0.01800 0.02009 Eigenvalues --- 0.03009 0.03112 0.03236 0.04072 0.04236 Eigenvalues --- 0.04794 0.05407 0.05524 0.09024 0.09254 Eigenvalues --- 0.12663 0.14172 0.15940 0.15975 0.15995 Eigenvalues --- 0.16001 0.16044 0.16214 0.19689 0.21828 Eigenvalues --- 0.22214 0.22706 0.28100 0.30313 0.32353 Eigenvalues --- 0.34973 0.35194 0.35260 0.35604 0.36354 Eigenvalues --- 0.36464 0.36574 0.36582 0.36827 0.36861 Eigenvalues --- 0.62954 0.635921000.000001000.000001000.00000 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=-1.45433983D-05. Quartic linear search produced a step of -0.32224. Iteration 1 RMS(Cart)= 0.02063845 RMS(Int)= 0.00022979 Iteration 2 RMS(Cart)= 0.00033928 RMS(Int)= 0.00001556 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48705 0.00004 0.00002 -0.00008 -0.00006 2.48699 R2 2.02838 -0.00001 0.00003 -0.00008 -0.00005 2.02834 R3 2.03049 0.00010 -0.00011 0.00040 0.00029 2.03078 R4 2.03577 -0.00014 0.00006 -0.00035 -0.00028 2.03549 R5 2.84852 0.00084 -0.00025 0.00295 0.00270 2.85122 R6 2.93132 0.00058 0.00020 0.00144 0.00164 2.93296 R7 2.04824 -0.00022 -0.00027 -0.00004 -0.00031 2.04792 R8 2.05448 -0.00011 0.00072 -0.00110 -0.00038 2.05410 R9 2.04781 0.00004 0.00002 0.00002 0.00003 2.04785 R10 2.05509 -0.00052 -0.00056 -0.00062 -0.00118 2.05390 R11 2.84863 0.00096 0.00199 0.00082 0.00280 2.85144 R12 2.48667 0.00023 0.00021 0.00015 0.00036 2.48702 R13 2.03594 -0.00019 -0.00035 -0.00026 -0.00061 2.03532 R14 2.02800 0.00015 0.00025 0.00014 0.00039 2.02839 R15 2.03114 -0.00016 -0.00031 -0.00014 -0.00045 2.03069 A1 2.12686 0.00000 -0.00012 0.00000 -0.00012 2.12674 A2 2.12561 0.00004 0.00021 0.00013 0.00034 2.12595 A3 2.03070 -0.00004 -0.00010 -0.00011 -0.00021 2.03048 A4 2.08854 0.00006 0.00022 -0.00022 0.00007 2.08861 A5 2.17929 -0.00028 0.00073 -0.00203 -0.00123 2.17806 A6 2.01493 0.00022 -0.00084 0.00220 0.00143 2.01636 A7 1.94376 -0.00009 0.00348 -0.00282 0.00065 1.94442 A8 1.92799 -0.00008 -0.00190 -0.00012 -0.00201 1.92598 A9 1.91055 0.00028 -0.00126 0.00362 0.00237 1.91292 A10 1.90427 -0.00011 -0.00042 -0.00149 -0.00191 1.90236 A11 1.89767 -0.00002 -0.00006 0.00040 0.00034 1.89801 A12 1.87817 0.00002 0.00006 0.00052 0.00059 1.87876 A13 1.90215 -0.00001 0.00127 -0.00087 0.00040 1.90255 A14 1.90057 -0.00019 -0.00146 -0.00032 -0.00178 1.89879 A15 1.94403 -0.00008 -0.00021 -0.00010 -0.00031 1.94372 A16 1.88028 -0.00008 -0.00075 -0.00040 -0.00115 1.87913 A17 1.92328 0.00023 0.00108 0.00107 0.00215 1.92543 A18 1.91226 0.00013 0.00003 0.00058 0.00061 1.91288 A19 2.17975 -0.00046 -0.00124 -0.00106 -0.00230 2.17745 A20 2.01413 0.00048 0.00122 0.00114 0.00237 2.01650 A21 2.08920 -0.00003 0.00000 -0.00010 -0.00010 2.08910 A22 2.12609 0.00013 0.00039 0.00034 0.00074 2.12683 A23 2.12624 -0.00007 -0.00014 -0.00014 -0.00026 2.12598 A24 2.03079 -0.00006 -0.00025 -0.00019 -0.00043 2.03036 D1 -0.00403 -0.00016 -0.00166 0.00218 0.00051 -0.00352 D2 -3.11300 -0.00052 -0.01685 0.00382 -0.01303 -3.12603 D3 3.13124 0.00042 0.00485 0.00523 0.01007 3.14131 D4 0.02227 0.00006 -0.01034 0.00687 -0.00346 0.01881 D5 1.98499 0.00009 0.03223 -0.00622 0.02601 2.01100 D6 -0.13406 0.00034 0.03172 -0.00234 0.02937 -0.10469 D7 -2.19917 0.00019 0.03354 -0.00513 0.02841 -2.17076 D8 -1.12521 -0.00025 0.01762 -0.00461 0.01300 -1.11221 D9 3.03892 0.00000 0.01711 -0.00074 0.01636 3.05528 D10 0.97381 -0.00015 0.01893 -0.00353 0.01540 0.98921 D11 -1.07949 0.00033 0.00815 0.00321 0.01135 -1.06814 D12 0.96726 0.00012 0.00713 0.00207 0.00920 0.97645 D13 3.07806 0.00011 0.00607 0.00251 0.00859 3.08665 D14 1.05332 0.00010 0.00776 0.00020 0.00795 1.06128 D15 3.10007 -0.00011 0.00674 -0.00094 0.00580 3.10587 D16 -1.07231 -0.00012 0.00568 -0.00050 0.00519 -1.06712 D17 3.09710 0.00006 0.00756 0.00022 0.00778 3.10488 D18 -1.13933 -0.00015 0.00654 -0.00093 0.00562 -1.13371 D19 0.97147 -0.00017 0.00549 -0.00048 0.00501 0.97648 D20 1.98293 0.00010 0.02243 0.00583 0.02825 2.01119 D21 -1.14302 0.00022 0.02380 0.00643 0.03023 -1.11279 D22 -0.13040 0.00002 0.02023 0.00626 0.02650 -0.10391 D23 3.02683 0.00014 0.02160 0.00687 0.02847 3.05530 D24 -2.19631 -0.00009 0.02048 0.00575 0.02623 -2.17008 D25 0.96092 0.00002 0.02186 0.00636 0.02821 0.98913 D26 -3.13447 0.00043 0.00556 0.00214 0.00770 -3.12677 D27 0.01937 -0.00006 -0.00234 0.00100 -0.00134 0.01803 D28 -0.00914 0.00031 0.00415 0.00152 0.00566 -0.00348 D29 -3.13848 -0.00018 -0.00375 0.00038 -0.00338 3.14133 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.066784 0.001800 NO RMS Displacement 0.020633 0.001200 NO Predicted change in Energy=-2.891791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.689485 0.311513 1.230512 2 6 0 1.931156 0.156407 0.166139 3 1 0 3.636321 0.814826 1.182983 4 1 0 2.395721 -0.061595 2.194538 5 1 0 2.259360 0.544582 -0.783501 6 6 0 0.583238 -0.521508 0.160729 7 6 0 -0.550417 0.474676 -0.201663 8 1 0 0.375220 -0.954451 1.132183 9 1 0 0.584227 -1.329285 -0.566612 10 1 0 -0.579314 1.262271 0.542118 11 1 0 -0.320102 0.933841 -1.159488 12 6 0 -1.887667 -0.219717 -0.281732 13 6 0 -2.902958 0.012270 0.522896 14 1 0 -1.978652 -0.964317 -1.054599 15 1 0 -3.830879 -0.519570 0.432051 16 1 0 -2.849255 0.746918 1.305301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316059 0.000000 3 H 1.073350 2.091668 0.000000 4 H 1.074641 2.092306 1.824951 0.000000 5 H 2.072578 1.077133 2.415806 3.042164 0.000000 6 C 2.504922 1.508801 3.485987 2.762786 2.199432 7 C 3.546084 2.528790 4.422864 3.835243 2.870238 8 H 2.639727 2.142004 3.710485 2.451165 3.076838 9 H 3.217761 2.135047 4.119900 3.537300 2.522794 10 H 3.473165 2.768890 4.287481 3.651567 3.214095 11 H 3.893200 2.725776 4.599415 4.429004 2.635623 12 C 4.849682 3.863349 5.807763 4.950184 4.246617 13 C 5.644970 4.849402 6.621327 5.556603 5.351593 14 H 5.351727 4.246507 6.300797 5.523308 4.506774 15 H 6.621434 5.807641 7.622571 6.487422 6.300872 16 H 5.556332 4.949619 6.487085 5.380912 5.522860 6 7 8 9 10 6 C 0.000000 7 C 1.552058 0.000000 8 H 1.083713 2.162950 0.000000 9 H 1.086982 2.162147 1.752167 0.000000 10 H 2.163065 1.083675 2.484586 3.049470 0.000000 11 H 2.162646 1.086879 3.049734 2.508197 1.752290 12 C 2.528285 1.508917 2.767607 2.724437 2.141682 13 C 3.545370 2.504646 3.471633 3.891947 2.638597 14 H 2.869910 2.199558 3.212916 2.634328 3.076580 15 H 4.422448 3.485907 4.286091 4.598491 3.709413 16 H 3.834184 2.762194 3.649914 4.427582 2.449627 11 12 13 14 15 11 H 0.000000 12 C 2.135044 0.000000 13 C 3.217274 1.316077 0.000000 14 H 2.522855 1.077047 2.072813 0.000000 15 H 4.119582 2.091762 1.073380 2.416334 0.000000 16 H 3.536488 2.092298 1.074593 3.042270 1.824868 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822662 0.616388 0.001958 2 6 0 -1.929658 -0.346441 0.088645 3 1 0 -3.781087 0.544767 0.479841 4 1 0 -2.633095 1.516385 -0.553851 5 1 0 -2.155938 -1.234054 0.655351 6 6 0 -0.558091 -0.307655 -0.538873 7 6 0 0.558360 -0.308105 0.539284 8 1 0 -0.451274 0.576095 -1.156943 9 1 0 -0.425481 -1.175737 -1.179480 10 1 0 0.452392 0.575611 1.157481 11 1 0 0.426369 -1.176345 1.179631 12 6 0 1.929593 -0.346507 -0.089267 13 6 0 2.822307 0.616548 -0.001838 14 1 0 2.155728 -1.233815 -0.656346 15 1 0 3.780855 0.545625 -0.479644 16 1 0 2.632432 1.516097 0.554498 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4342364 1.4212584 1.3770294 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2906880456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692601984 A.U. after 13 cycles Convg = 0.2183D-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 -0.000034783 -0.000084753 0.000108798 2 6 -0.000023509 0.000140519 -0.000119749 3 1 0.000030981 -0.000011519 0.000011194 4 1 0.000004073 0.000048283 -0.000021423 5 1 -0.000052404 -0.000034111 0.000033592 6 6 0.000061764 -0.000321045 -0.000013803 7 6 -0.000122478 0.000169522 -0.000012963 8 1 0.000074968 0.000081329 -0.000009104 9 1 0.000026576 0.000037797 0.000012789 10 1 -0.000023565 -0.000035181 -0.000006672 11 1 0.000040713 -0.000021724 -0.000016753 12 6 0.000040518 0.000029070 -0.000005243 13 6 -0.000038540 0.000017384 0.000014667 14 1 0.000016042 0.000000114 0.000011205 15 1 -0.000006917 0.000002046 0.000004365 16 1 0.000006562 -0.000017733 0.000009101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321045 RMS 0.000070591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000156673 RMS 0.000038423 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 17 18 19 Trust test= 9.99D-01 RLast= 9.33D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00192 0.00200 0.00236 0.01788 0.02004 Eigenvalues --- 0.03054 0.03110 0.03239 0.04049 0.04238 Eigenvalues --- 0.04652 0.05385 0.05556 0.09113 0.09219 Eigenvalues --- 0.12635 0.14182 0.15948 0.15991 0.15999 Eigenvalues --- 0.16013 0.16063 0.16239 0.19725 0.21432 Eigenvalues --- 0.22233 0.22487 0.27781 0.30528 0.32529 Eigenvalues --- 0.34987 0.35162 0.35287 0.35641 0.36340 Eigenvalues --- 0.36432 0.36578 0.36609 0.36828 0.36865 Eigenvalues --- 0.62943 0.635661000.000001000.000001000.00000 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=-8.18114718D-07. Quartic linear search produced a step of 0.00403. Iteration 1 RMS(Cart)= 0.00196174 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000191 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 2.48699 0.00007 0.00000 0.00013 0.00013 2.48712 R2 2.02834 0.00002 0.00000 0.00006 0.00006 2.02840 R3 2.03078 -0.00004 0.00000 -0.00010 -0.00010 2.03068 R4 2.03549 -0.00006 0.00000 -0.00017 -0.00017 2.03531 R5 2.85122 -0.00004 0.00001 -0.00009 -0.00008 2.85114 R6 2.93296 0.00016 0.00001 0.00060 0.00061 2.93357 R7 2.04792 -0.00006 0.00000 -0.00017 -0.00017 2.04775 R8 2.05410 -0.00004 0.00000 -0.00013 -0.00013 2.05397 R9 2.04785 -0.00003 0.00000 -0.00009 -0.00009 2.04776 R10 2.05390 0.00001 0.00000 0.00003 0.00002 2.05393 R11 2.85144 -0.00003 0.00001 -0.00009 -0.00008 2.85136 R12 2.48702 0.00005 0.00000 0.00007 0.00007 2.48710 R13 2.03532 -0.00001 0.00000 -0.00002 -0.00002 2.03530 R14 2.02839 0.00000 0.00000 0.00001 0.00001 2.02841 R15 2.03069 -0.00001 0.00000 -0.00001 -0.00001 2.03067 A1 2.12674 0.00001 0.00000 0.00010 0.00010 2.12685 A2 2.12595 0.00001 0.00000 0.00002 0.00002 2.12598 A3 2.03048 -0.00002 0.00000 -0.00013 -0.00013 2.03036 A4 2.08861 0.00009 0.00000 0.00050 0.00050 2.08911 A5 2.17806 -0.00011 0.00000 -0.00049 -0.00050 2.17757 A6 2.01636 0.00001 0.00001 0.00000 0.00001 2.01637 A7 1.94442 -0.00008 0.00000 -0.00059 -0.00058 1.94383 A8 1.92598 -0.00004 -0.00001 -0.00081 -0.00082 1.92516 A9 1.91292 0.00002 0.00001 0.00030 0.00031 1.91323 A10 1.90236 0.00004 -0.00001 0.00000 -0.00001 1.90235 A11 1.89801 0.00004 0.00000 0.00058 0.00058 1.89859 A12 1.87876 0.00001 0.00000 0.00058 0.00058 1.87933 A13 1.90255 0.00001 0.00000 -0.00006 -0.00005 1.90250 A14 1.89879 -0.00004 -0.00001 -0.00034 -0.00035 1.89844 A15 1.94372 0.00003 0.00000 0.00007 0.00006 1.94378 A16 1.87913 0.00002 0.00000 0.00021 0.00021 1.87933 A17 1.92543 -0.00003 0.00001 -0.00021 -0.00020 1.92523 A18 1.91288 0.00002 0.00000 0.00033 0.00033 1.91321 A19 2.17745 0.00001 -0.00001 0.00004 0.00003 2.17748 A20 2.01650 -0.00002 0.00001 -0.00008 -0.00007 2.01643 A21 2.08910 0.00001 0.00000 0.00004 0.00003 2.08914 A22 2.12683 0.00001 0.00000 0.00005 0.00005 2.12689 A23 2.12598 0.00000 0.00000 -0.00002 -0.00002 2.12596 A24 2.03036 0.00000 0.00000 -0.00003 -0.00003 2.03033 D1 -0.00352 -0.00001 0.00000 -0.00006 -0.00006 -0.00358 D2 -3.12603 -0.00003 -0.00005 -0.00082 -0.00087 -3.12690 D3 3.14131 -0.00002 0.00004 -0.00055 -0.00051 3.14080 D4 0.01881 -0.00004 -0.00001 -0.00131 -0.00132 0.01748 D5 2.01100 -0.00001 0.00010 -0.00180 -0.00169 2.00931 D6 -0.10469 0.00002 0.00012 -0.00085 -0.00073 -0.10542 D7 -2.17076 0.00001 0.00011 -0.00125 -0.00113 -2.17190 D8 -1.11221 -0.00003 0.00005 -0.00253 -0.00248 -1.11469 D9 3.05528 0.00000 0.00007 -0.00158 -0.00152 3.05377 D10 0.98921 -0.00001 0.00006 -0.00198 -0.00192 0.98729 D11 -1.06814 0.00002 0.00005 0.00115 0.00120 -1.06694 D12 0.97645 0.00002 0.00004 0.00118 0.00122 0.97767 D13 3.08665 0.00004 0.00003 0.00141 0.00144 3.08809 D14 1.06128 -0.00005 0.00003 -0.00025 -0.00022 1.06106 D15 3.10587 -0.00005 0.00002 -0.00022 -0.00019 3.10567 D16 -1.06712 -0.00003 0.00002 0.00001 0.00003 -1.06710 D17 3.10488 0.00001 0.00003 0.00076 0.00079 3.10567 D18 -1.13371 0.00002 0.00002 0.00079 0.00082 -1.13290 D19 0.97648 0.00003 0.00002 0.00102 0.00104 0.97752 D20 2.01119 0.00000 0.00011 -0.00215 -0.00204 2.00915 D21 -1.11279 0.00001 0.00012 -0.00176 -0.00163 -1.11443 D22 -0.10391 0.00000 0.00011 -0.00198 -0.00188 -0.10578 D23 3.05530 0.00000 0.00011 -0.00159 -0.00147 3.05383 D24 -2.17008 -0.00002 0.00011 -0.00232 -0.00222 -2.17229 D25 0.98913 -0.00001 0.00011 -0.00193 -0.00181 0.98732 D26 -3.12677 0.00000 0.00003 0.00023 0.00026 -3.12651 D27 0.01803 -0.00001 -0.00001 -0.00002 -0.00003 0.01800 D28 -0.00348 0.00000 0.00002 -0.00019 -0.00016 -0.00364 D29 3.14133 -0.00002 -0.00001 -0.00044 -0.00045 3.14088 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006895 0.001800 NO RMS Displacement 0.001962 0.001200 NO Predicted change in Energy=-4.095023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.687716 0.312166 1.231302 2 6 0 1.931035 0.156194 0.165801 3 1 0 3.634869 0.815053 1.184888 4 1 0 2.392072 -0.059397 2.195293 5 1 0 2.260446 0.543040 -0.783860 6 6 0 0.583436 -0.522251 0.159452 7 6 0 -0.550129 0.474595 -0.202777 8 1 0 0.375645 -0.954801 1.131031 9 1 0 0.584861 -1.329898 -0.567932 10 1 0 -0.578414 1.262219 0.540930 11 1 0 -0.319589 0.933348 -1.160758 12 6 0 -1.887761 -0.219057 -0.282061 13 6 0 -2.901883 0.012126 0.524331 14 1 0 -1.979948 -0.962682 -1.055709 15 1 0 -3.830103 -0.519315 0.434120 16 1 0 -2.846768 0.745522 1.307803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316125 0.000000 3 H 1.073381 2.091814 0.000000 4 H 1.074590 2.092336 1.824863 0.000000 5 H 2.072858 1.077042 2.416403 3.042303 0.000000 6 C 2.504617 1.508758 3.485849 2.762254 2.199328 7 C 3.544941 2.528518 4.422187 3.833071 2.870831 8 H 2.638358 2.141312 3.709154 2.449567 3.076168 9 H 3.218015 2.135186 4.120163 3.537739 2.522322 10 H 3.470853 2.767914 4.285603 3.647927 3.214251 11 H 3.892519 2.725626 4.599325 4.427384 2.636470 12 C 4.848449 3.863237 5.806959 4.947701 4.247377 13 C 5.642115 4.848340 6.618925 5.551864 5.351904 14 H 5.351892 4.247324 6.301332 5.522635 4.507997 15 H 6.618824 5.806808 7.620367 6.482956 6.301338 16 H 5.551952 4.947613 6.483175 5.374103 5.522652 6 7 8 9 10 6 C 0.000000 7 C 1.552380 0.000000 8 H 1.083625 2.163164 0.000000 9 H 1.086915 2.162808 1.752412 0.000000 10 H 2.163274 1.083628 2.484678 3.049895 0.000000 11 H 2.162679 1.086891 3.049714 2.508338 1.752395 12 C 2.528572 1.508873 2.767879 2.725721 2.141467 13 C 3.544877 2.504658 3.470623 3.892487 2.638469 14 H 2.870808 2.199464 3.214143 2.636479 3.076318 15 H 4.422079 3.485932 4.285283 4.599246 3.709279 16 H 3.833049 2.762210 3.647779 4.427396 2.449592 11 12 13 14 15 11 H 0.000000 12 C 2.135254 0.000000 13 C 3.218139 1.316115 0.000000 14 H 2.522451 1.077036 2.072857 0.000000 15 H 4.120385 2.091832 1.073387 2.416451 0.000000 16 H 3.537754 2.092313 1.074586 3.042289 1.824851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821075 0.617712 0.002191 2 6 0 -1.929561 -0.346632 0.088374 3 1 0 -3.779968 0.547128 0.479360 4 1 0 -2.629648 1.518177 -0.552122 5 1 0 -2.157039 -1.234631 0.653821 6 6 0 -0.558119 -0.309020 -0.539386 7 6 0 0.558113 -0.309133 0.539461 8 1 0 -0.451484 0.574838 -1.157178 9 1 0 -0.425932 -1.177242 -1.179778 10 1 0 0.451538 0.574498 1.157595 11 1 0 0.425862 -1.177572 1.179503 12 6 0 1.929629 -0.346687 -0.088418 13 6 0 2.821038 0.617736 -0.002197 14 1 0 2.157007 -1.234458 -0.654252 15 1 0 3.779813 0.547466 -0.479663 16 1 0 2.629692 1.517939 0.552561 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4101373 1.4222194 1.3776232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2985576178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692602339 A.U. after 8 cycles Convg = 0.8686D-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 -0.000024667 0.000011795 -0.000012954 2 6 0.000068045 -0.000004284 -0.000036546 3 1 -0.000001647 0.000005959 0.000004459 4 1 0.000003822 -0.000011561 -0.000003899 5 1 0.000008347 0.000008466 0.000007589 6 6 -0.000009084 -0.000039819 0.000065201 7 6 -0.000052246 0.000024135 -0.000018734 8 1 -0.000015414 -0.000001401 -0.000000575 9 1 -0.000006913 0.000033051 0.000001818 10 1 0.000015677 -0.000014581 0.000008165 11 1 -0.000002885 -0.000010233 0.000000118 12 6 0.000014147 -0.000004443 -0.000012639 13 6 0.000004383 -0.000000163 -0.000004270 14 1 -0.000005034 -0.000000556 0.000001484 15 1 0.000001940 0.000001498 -0.000000592 16 1 0.000001529 0.000002136 0.000001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068045 RMS 0.000020096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052639 RMS 0.000011803 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 17 18 19 20 Trust test= 8.65D-01 RLast= 7.16D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00192 0.00202 0.00242 0.01839 0.02012 Eigenvalues --- 0.03073 0.03165 0.03260 0.04231 0.04329 Eigenvalues --- 0.04827 0.05190 0.05500 0.09063 0.09381 Eigenvalues --- 0.12785 0.14260 0.15909 0.15977 0.15999 Eigenvalues --- 0.16036 0.16135 0.16374 0.19364 0.20102 Eigenvalues --- 0.22226 0.22651 0.26895 0.31328 0.32646 Eigenvalues --- 0.34866 0.35108 0.35427 0.35641 0.36367 Eigenvalues --- 0.36425 0.36585 0.36611 0.36823 0.36867 Eigenvalues --- 0.63332 0.635961000.000001000.000001000.00000 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=-5.94275828D-08. Quartic linear search produced a step of -0.11908. Iteration 1 RMS(Cart)= 0.00037522 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48712 -0.00002 -0.00001 -0.00001 -0.00002 2.48709 R2 2.02840 0.00000 -0.00001 0.00001 0.00001 2.02840 R3 2.03068 0.00000 0.00001 -0.00002 -0.00001 2.03067 R4 2.03531 0.00000 0.00002 -0.00004 -0.00002 2.03530 R5 2.85114 0.00005 0.00001 0.00015 0.00016 2.85130 R6 2.93357 0.00002 -0.00007 0.00019 0.00012 2.93369 R7 2.04775 0.00000 0.00002 -0.00003 -0.00001 2.04775 R8 2.05397 -0.00003 0.00002 -0.00009 -0.00008 2.05389 R9 2.04776 -0.00001 0.00001 -0.00003 -0.00002 2.04774 R10 2.05393 -0.00001 0.00000 -0.00001 -0.00001 2.05391 R11 2.85136 -0.00001 0.00001 -0.00005 -0.00004 2.85132 R12 2.48710 -0.00001 -0.00001 0.00001 0.00000 2.48709 R13 2.03530 0.00000 0.00000 -0.00001 -0.00001 2.03530 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.12685 0.00001 -0.00001 0.00005 0.00004 2.12689 A2 2.12598 -0.00001 0.00000 -0.00002 -0.00003 2.12595 A3 2.03036 0.00000 0.00002 -0.00003 -0.00001 2.03034 A4 2.08911 0.00000 -0.00006 0.00008 0.00002 2.08913 A5 2.17757 -0.00003 0.00006 -0.00021 -0.00015 2.17741 A6 2.01637 0.00003 0.00000 0.00013 0.00013 2.01650 A7 1.94383 0.00001 0.00007 -0.00010 -0.00003 1.94380 A8 1.92516 0.00001 0.00010 0.00006 0.00015 1.92532 A9 1.91323 0.00000 -0.00004 -0.00004 -0.00007 1.91316 A10 1.90235 -0.00001 0.00000 0.00002 0.00002 1.90237 A11 1.89859 -0.00002 -0.00007 -0.00012 -0.00019 1.89840 A12 1.87933 0.00001 -0.00007 0.00019 0.00012 1.87946 A13 1.90250 -0.00002 0.00001 -0.00014 -0.00014 1.90236 A14 1.89844 0.00000 0.00004 -0.00009 -0.00005 1.89839 A15 1.94378 0.00001 -0.00001 0.00003 0.00002 1.94381 A16 1.87933 0.00001 -0.00002 0.00013 0.00011 1.87944 A17 1.92523 0.00001 0.00002 0.00006 0.00009 1.92532 A18 1.91321 -0.00001 -0.00004 0.00001 -0.00003 1.91318 A19 2.17748 -0.00001 0.00000 -0.00006 -0.00007 2.17742 A20 2.01643 0.00001 0.00001 0.00005 0.00006 2.01649 A21 2.08914 0.00000 0.00000 0.00001 0.00001 2.08914 A22 2.12689 0.00000 -0.00001 0.00002 0.00001 2.12690 A23 2.12596 0.00000 0.00000 -0.00002 -0.00002 2.12594 A24 2.03033 0.00000 0.00000 0.00000 0.00000 2.03034 D1 -0.00358 0.00000 0.00001 -0.00010 -0.00009 -0.00367 D2 -3.12690 0.00001 0.00010 0.00021 0.00031 -3.12659 D3 3.14080 0.00001 0.00006 0.00000 0.00006 3.14087 D4 0.01748 0.00002 0.00016 0.00030 0.00046 0.01795 D5 2.00931 0.00001 0.00020 -0.00008 0.00012 2.00944 D6 -0.10542 0.00000 0.00009 -0.00007 0.00001 -0.10540 D7 -2.17190 -0.00002 0.00014 -0.00032 -0.00018 -2.17208 D8 -1.11469 0.00001 0.00030 0.00021 0.00051 -1.11418 D9 3.05377 0.00001 0.00018 0.00022 0.00040 3.05416 D10 0.98729 -0.00001 0.00023 -0.00003 0.00020 0.98749 D11 -1.06694 -0.00001 -0.00014 -0.00042 -0.00056 -1.06750 D12 0.97767 -0.00001 -0.00015 -0.00039 -0.00054 0.97714 D13 3.08809 -0.00001 -0.00017 -0.00042 -0.00059 3.08750 D14 1.06106 0.00001 0.00003 -0.00040 -0.00037 1.06069 D15 3.10567 0.00001 0.00002 -0.00037 -0.00035 3.10532 D16 -1.06710 0.00000 0.00000 -0.00040 -0.00041 -1.06750 D17 3.10567 0.00000 -0.00009 -0.00023 -0.00032 3.10535 D18 -1.13290 0.00000 -0.00010 -0.00020 -0.00030 -1.13320 D19 0.97752 0.00000 -0.00012 -0.00023 -0.00035 0.97716 D20 2.00915 0.00000 0.00024 0.00006 0.00030 2.00945 D21 -1.11443 0.00000 0.00019 0.00009 0.00029 -1.11414 D22 -0.10578 0.00001 0.00022 0.00017 0.00040 -0.10539 D23 3.05383 0.00001 0.00018 0.00021 0.00038 3.05421 D24 -2.17229 0.00000 0.00026 -0.00003 0.00023 -2.17206 D25 0.98732 0.00000 0.00022 0.00000 0.00022 0.98753 D26 -3.12651 0.00000 -0.00003 0.00002 -0.00001 -3.12652 D27 0.01800 0.00000 0.00000 -0.00007 -0.00007 0.01793 D28 -0.00364 0.00000 0.00002 -0.00001 0.00001 -0.00363 D29 3.14088 0.00000 0.00005 -0.00010 -0.00005 3.14083 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-3.630992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.077 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5088 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.5524 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8593 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8095 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3309 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6975 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.7653 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5297 -DE/DX = 0.0 ! ! A7 A(2,6,7) 111.3733 -DE/DX = 0.0 ! ! A8 A(2,6,8) 110.3036 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.62 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.9966 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7812 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.6779 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.005 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.7725 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.3706 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.6779 -DE/DX = 0.0 ! ! A17 A(10,7,12) 110.3077 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.6188 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.7605 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5328 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6987 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8617 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8085 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3296 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.2052 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.1582 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.9549 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 1.0018 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 115.1251 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.04 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -124.4404 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -63.8671 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 174.9679 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 56.5674 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -61.1311 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 56.0166 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) 176.9345 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 60.7942 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 177.9419 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -61.1402 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 177.942 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -64.9103 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 56.0076 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 115.1157 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -63.8519 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -6.061 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 174.9714 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -124.4632 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 56.5692 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.1361 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 1.0315 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2085 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.687716 0.312166 1.231302 2 6 0 1.931035 0.156194 0.165801 3 1 0 3.634869 0.815053 1.184888 4 1 0 2.392072 -0.059397 2.195293 5 1 0 2.260446 0.543040 -0.783860 6 6 0 0.583436 -0.522251 0.159452 7 6 0 -0.550129 0.474595 -0.202777 8 1 0 0.375645 -0.954801 1.131031 9 1 0 0.584861 -1.329898 -0.567932 10 1 0 -0.578414 1.262219 0.540930 11 1 0 -0.319589 0.933348 -1.160758 12 6 0 -1.887761 -0.219057 -0.282061 13 6 0 -2.901883 0.012126 0.524331 14 1 0 -1.979948 -0.962682 -1.055709 15 1 0 -3.830103 -0.519315 0.434120 16 1 0 -2.846768 0.745522 1.307803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316125 0.000000 3 H 1.073381 2.091814 0.000000 4 H 1.074590 2.092336 1.824863 0.000000 5 H 2.072858 1.077042 2.416403 3.042303 0.000000 6 C 2.504617 1.508758 3.485849 2.762254 2.199328 7 C 3.544941 2.528518 4.422187 3.833071 2.870831 8 H 2.638358 2.141312 3.709154 2.449567 3.076168 9 H 3.218015 2.135186 4.120163 3.537739 2.522322 10 H 3.470853 2.767914 4.285603 3.647927 3.214251 11 H 3.892519 2.725626 4.599325 4.427384 2.636470 12 C 4.848449 3.863237 5.806959 4.947701 4.247377 13 C 5.642115 4.848340 6.618925 5.551864 5.351904 14 H 5.351892 4.247324 6.301332 5.522635 4.507997 15 H 6.618824 5.806808 7.620367 6.482956 6.301338 16 H 5.551952 4.947613 6.483175 5.374103 5.522652 6 7 8 9 10 6 C 0.000000 7 C 1.552380 0.000000 8 H 1.083625 2.163164 0.000000 9 H 1.086915 2.162808 1.752412 0.000000 10 H 2.163274 1.083628 2.484678 3.049895 0.000000 11 H 2.162679 1.086891 3.049714 2.508338 1.752395 12 C 2.528572 1.508873 2.767879 2.725721 2.141467 13 C 3.544877 2.504658 3.470623 3.892487 2.638469 14 H 2.870808 2.199464 3.214143 2.636479 3.076318 15 H 4.422079 3.485932 4.285283 4.599246 3.709279 16 H 3.833049 2.762210 3.647779 4.427396 2.449592 11 12 13 14 15 11 H 0.000000 12 C 2.135254 0.000000 13 C 3.218139 1.316115 0.000000 14 H 2.522451 1.077036 2.072857 0.000000 15 H 4.120385 2.091832 1.073387 2.416451 0.000000 16 H 3.537754 2.092313 1.074586 3.042289 1.824851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821075 0.617712 0.002191 2 6 0 -1.929561 -0.346632 0.088374 3 1 0 -3.779968 0.547128 0.479360 4 1 0 -2.629648 1.518177 -0.552122 5 1 0 -2.157039 -1.234631 0.653821 6 6 0 -0.558119 -0.309020 -0.539386 7 6 0 0.558113 -0.309133 0.539461 8 1 0 -0.451484 0.574838 -1.157178 9 1 0 -0.425932 -1.177242 -1.179778 10 1 0 0.451538 0.574498 1.157595 11 1 0 0.425862 -1.177572 1.179503 12 6 0 1.929629 -0.346687 -0.088418 13 6 0 2.821038 0.617736 -0.002197 14 1 0 2.157007 -1.234458 -0.654252 15 1 0 3.779813 0.547466 -0.479663 16 1 0 2.629692 1.517939 0.552561 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4101373 1.4222194 1.3776232 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97652 -0.86592 Alpha occ. eigenvalues -- -0.75995 -0.75535 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59554 -0.54876 -0.51611 -0.50736 -0.48281 Alpha occ. eigenvalues -- -0.46332 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27886 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30703 0.33671 0.35885 0.36284 0.36849 Alpha virt. eigenvalues -- 0.38331 0.39352 0.43976 0.51376 0.52703 Alpha virt. eigenvalues -- 0.60498 0.60505 0.86228 0.89317 0.93989 Alpha virt. eigenvalues -- 0.94998 0.97508 0.99925 1.01456 1.02001 Alpha virt. eigenvalues -- 1.08622 1.10572 1.12084 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16560 1.19382 1.28793 1.31660 1.34269 Alpha virt. eigenvalues -- 1.36628 1.38630 1.39100 1.41123 1.41350 Alpha virt. eigenvalues -- 1.45482 1.47137 1.62023 1.64188 1.73409 Alpha virt. eigenvalues -- 1.73433 1.79839 1.99833 2.14841 2.23396 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194333 0.545323 0.396084 0.399764 -0.040749 -0.079748 2 C 0.545323 5.269505 -0.051330 -0.054729 0.397883 0.272527 3 H 0.396084 -0.051330 0.466459 -0.021613 -0.002133 0.002631 4 H 0.399764 -0.054729 -0.021613 0.468198 0.002314 -0.001867 5 H -0.040749 0.397883 -0.002133 0.002314 0.460104 -0.040318 6 C -0.079748 0.272527 0.002631 -0.001867 -0.040318 5.464935 7 C 0.000820 -0.081873 -0.000068 0.000055 -0.000068 0.233677 8 H 0.001735 -0.047404 0.000057 0.002200 0.002136 0.389214 9 H 0.000964 -0.048097 -0.000062 0.000057 -0.000490 0.385514 10 H 0.000842 0.000412 -0.000009 0.000055 0.000191 -0.042654 11 H 0.000192 0.000341 0.000000 0.000004 0.001576 -0.050090 12 C -0.000035 0.004571 0.000001 -0.000002 -0.000063 -0.081864 13 C 0.000000 -0.000035 0.000000 0.000000 0.000000 0.000817 14 H 0.000000 -0.000063 0.000000 0.000000 0.000002 -0.000068 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000068 16 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000055 7 8 9 10 11 12 1 C 0.000820 0.001735 0.000964 0.000842 0.000192 -0.000035 2 C -0.081873 -0.047404 -0.048097 0.000412 0.000341 0.004571 3 H -0.000068 0.000057 -0.000062 -0.000009 0.000000 0.000001 4 H 0.000055 0.002200 0.000057 0.000055 0.000004 -0.000002 5 H -0.000068 0.002136 -0.000490 0.000191 0.001576 -0.000063 6 C 0.233677 0.389214 0.385514 -0.042654 -0.050090 -0.081864 7 C 5.464861 -0.042673 -0.050066 0.389219 0.385492 0.272584 8 H -0.042673 0.488069 -0.022519 -0.001119 0.003075 0.000411 9 H -0.050066 -0.022519 0.512136 0.003072 -0.000967 0.000341 10 H 0.389219 -0.001119 0.003072 0.488033 -0.022523 -0.047381 11 H 0.385492 0.003075 -0.000967 -0.022523 0.512179 -0.048091 12 C 0.272584 0.000411 0.000341 -0.047381 -0.048091 5.269455 13 C -0.079753 0.000844 0.000192 0.001736 0.000966 0.545298 14 H -0.040301 0.000191 0.001575 0.002134 -0.000489 0.397884 15 H 0.002630 -0.000009 0.000000 0.000057 -0.000062 -0.051325 16 H -0.001869 0.000055 0.000004 0.002200 0.000057 -0.054730 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000035 -0.000063 0.000001 -0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000817 -0.000068 -0.000068 0.000055 7 C -0.079753 -0.040301 0.002630 -0.001869 8 H 0.000844 0.000191 -0.000009 0.000055 9 H 0.000192 0.001575 0.000000 0.000004 10 H 0.001736 0.002134 0.000057 0.002200 11 H 0.000966 -0.000489 -0.000062 0.000057 12 C 0.545298 0.397884 -0.051325 -0.054730 13 C 5.194356 -0.040752 0.396082 0.399766 14 H -0.040752 0.460089 -0.002133 0.002314 15 H 0.396082 -0.002133 0.466461 -0.021614 16 H 0.399766 0.002314 -0.021614 0.468202 Mulliken atomic charges: 1 1 C -0.419525 2 C -0.207029 3 H 0.209984 4 H 0.205565 5 H 0.219615 6 C -0.452694 7 C -0.452667 8 H 0.225739 9 H 0.218346 10 H 0.225736 11 H 0.218340 12 C -0.207053 13 C -0.419518 14 H 0.219617 15 H 0.209982 16 H 0.205564 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003977 2 C 0.012586 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.008609 7 C -0.008592 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.012564 13 C -0.003972 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.8893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2022 Z= -0.0002 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1939 YY= -37.1297 ZZ= -40.7053 XY= 0.0008 XZ= -1.8699 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1843 YY= 1.8799 ZZ= -1.6956 XY= 0.0008 XZ= -1.8699 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0047 YYY= -0.0809 ZZZ= -0.0004 XYY= -0.0017 XXY= 4.8062 XXZ= -0.0024 XZZ= 0.0035 YZZ= -0.7245 YYZ= -0.0003 XYZ= 5.0182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.1830 YYYY= -120.6876 ZZZZ= -94.9145 XXXY= 0.0137 XXXZ= -41.5820 YYYX= -0.0009 YYYZ= 0.0008 ZZZX= -1.2339 ZZZY= 0.0038 XXYY= -185.2277 XXZZ= -198.6903 YYZZ= -33.6551 XXYZ= 0.0016 YYXZ= 1.9395 ZZXY= 0.0021 N-N= 2.132985576178D+02 E-N=-9.647777760151D+02 KE= 2.312829225307D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt rhf/3-21 g geom=connectivity||Anti C Opt||0,1|C,2.6877164357,0.3121663055,1.231 3017328|C,1.9310350925,0.1561937997,0.1658014039|H,3.6348691436,0.8150 531268,1.1848882758|H,2.3920720579,-0.059396532,2.1952930564|H,2.26044 56168,0.5430402422,-0.7838601344|C,0.5834364816,-0.5222512474,0.159452 2263|C,-0.5501291682,0.4745954677,-0.2027768032|H,0.3756449105,-0.9548 010457,1.131031483|H,0.5848613298,-1.3298984702,-0.5679321998|H,-0.578 4141137,1.2622190425,0.5409298277|H,-0.3195891383,0.9333481914,-1.1607 582374|C,-1.8877609891,-0.2190569819,-0.2820610216|C,-2.9018834766,0.0 121258443,0.524330726|H,-1.9799484566,-0.9626815103,-1.0557085481|H,-3 .8301029337,-0.5193153749,0.434120196|H,-2.8467680722,0.7455219323,1.3 078026765||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926023|RMSD=8.6 86e-009|RMSF=2.010e-005|Thermal=0.|Dipole=0.0106638,-0.0160362,-0.0772 025|PG=C01 [X(C6H10)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 14:43:51 2011.