Entering Link 1 = C:\G03W\l1.exe PID= 1372. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %chk=ANTI3.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ ANTI 3 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.3409 B2 1.51129 B3 1.53589 B4 1.51081 B5 1.34064 B6 1.10147 B7 1.09878 B8 1.10512 B9 1.11626 B10 1.11638 B11 1.11653 B12 1.11647 B13 1.10517 B14 1.10145 B15 1.09846 A1 126.37268 A2 115.87675 A3 116.22056 A4 126.43953 A5 120.64447 A6 122.63095 A7 117.72547 A8 107.01678 A9 106.98582 A10 109.16295 A11 109.1748 A12 115.79715 A13 120.57571 A14 122.63432 D1 -1.66292 D2 179.93984 D3 0.38178 D4 -179.90711 D5 0.03283 D6 179.85805 D7 120.56746 D8 -123.6308 D9 -59.07475 D10 59.14137 D11 -179.55069 D12 -179.95408 D13 0.08918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3409 estimate D2E/DX2 ! ! R2 R(1,7) 1.1015 estimate D2E/DX2 ! ! R3 R(1,8) 1.0988 estimate D2E/DX2 ! ! R4 R(2,3) 1.5113 estimate D2E/DX2 ! ! R5 R(2,9) 1.1051 estimate D2E/DX2 ! ! R6 R(3,4) 1.5359 estimate D2E/DX2 ! ! R7 R(3,10) 1.1163 estimate D2E/DX2 ! ! R8 R(3,11) 1.1164 estimate D2E/DX2 ! ! R9 R(4,5) 1.5108 estimate D2E/DX2 ! ! R10 R(4,12) 1.1165 estimate D2E/DX2 ! ! R11 R(4,13) 1.1165 estimate D2E/DX2 ! ! R12 R(5,6) 1.3406 estimate D2E/DX2 ! ! R13 R(5,14) 1.1052 estimate D2E/DX2 ! ! R14 R(6,15) 1.1015 estimate D2E/DX2 ! ! R15 R(6,16) 1.0985 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.6445 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.631 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.7246 estimate D2E/DX2 ! ! A4 A(1,2,3) 126.3727 estimate D2E/DX2 ! ! A5 A(1,2,9) 117.7255 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.9017 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.8767 estimate D2E/DX2 ! ! A8 A(2,3,10) 107.0168 estimate D2E/DX2 ! ! A9 A(2,3,11) 106.9858 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.3367 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.1523 estimate D2E/DX2 ! ! A12 A(10,3,11) 108.2131 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.2206 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.163 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.1748 estimate D2E/DX2 ! ! A16 A(5,4,12) 106.9311 estimate D2E/DX2 ! ! A17 A(5,4,13) 106.782 estimate D2E/DX2 ! ! A18 A(12,4,13) 108.3009 estimate D2E/DX2 ! ! A19 A(4,5,6) 126.4395 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.7971 estimate D2E/DX2 ! ! A21 A(6,5,14) 117.7633 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.5757 estimate D2E/DX2 ! ! A23 A(5,6,16) 122.6343 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.79 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.9071 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -0.0491 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 0.0328 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 179.8909 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -1.6629 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 120.5675 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -123.6308 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 178.4768 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -59.2929 estimate D2E/DX2 ! ! D10 D(9,2,3,11) 56.5089 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 179.9398 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -59.0748 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 59.1414 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 58.9472 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 179.9326 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -61.8513 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -59.2509 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 61.7346 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 179.9507 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 0.3818 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -179.5507 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -121.7869 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 58.2807 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 122.4508 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -57.4817 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.9541 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.0892 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.0228 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.9795 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.340898 3 6 0 1.216859 0.000000 2.237148 4 6 0 2.575753 -0.040102 1.522469 5 6 0 3.797598 -0.038942 2.411086 6 6 0 3.807390 -0.013717 3.751454 7 1 0 -0.947648 0.001536 -0.561432 8 1 0 0.925350 -0.000530 -0.592491 9 1 0 -0.978231 0.002424 1.855037 10 1 0 1.157977 0.919052 2.867945 11 1 0 1.128779 -0.888976 2.906676 12 1 0 2.632021 -0.960885 0.893476 13 1 0 2.663867 0.848341 0.852081 14 1 0 4.771686 -0.060109 1.889455 15 1 0 4.759695 -0.014685 4.304914 16 1 0 2.886759 0.007957 4.350263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340898 0.000000 3 C 2.546680 1.511294 0.000000 4 C 2.992327 2.582456 1.535892 0.000000 5 C 4.498512 3.945703 2.586887 1.510811 0.000000 6 C 5.345074 4.506350 3.000694 2.546763 1.340641 7 H 1.101474 2.125299 3.537958 4.093743 5.599542 8 H 1.098781 2.143424 2.844615 2.682993 4.156051 9 H 2.097166 1.105116 2.228101 3.569763 4.808269 10 H 3.226558 2.125427 1.116256 2.177238 2.845008 11 H 3.242405 2.125108 1.116380 2.174936 2.844427 12 H 2.940941 2.837432 2.175187 1.116531 2.124074 13 H 2.922655 2.838101 2.175300 1.116475 2.122055 14 H 5.132509 4.803490 3.572296 2.226478 1.105168 15 H 6.417725 5.607166 4.102141 3.537266 2.124336 16 H 5.220941 4.170098 2.693303 2.845250 2.142950 6 7 8 9 10 6 C 0.000000 7 H 6.419627 0.000000 8 H 5.213079 1.873257 0.000000 9 H 5.147702 2.416662 3.100649 0.000000 10 H 2.944493 4.127483 3.588086 2.535661 0.000000 11 H 2.941885 4.139123 3.615922 2.517942 1.808678 12 H 3.232129 3.982090 2.458272 3.858301 3.099273 13 H 3.233753 3.969653 2.414500 3.871225 2.517223 14 H 2.097394 6.222655 4.577980 5.750361 3.869766 15 H 1.101455 7.500357 6.219885 6.239070 3.988623 16 H 1.098455 6.231168 5.317707 4.600471 2.452763 11 12 13 14 15 11 H 0.000000 12 H 2.513540 0.000000 13 H 3.097762 1.809979 0.000000 14 H 3.872020 2.526171 2.518795 0.000000 15 H 3.987857 4.130400 4.130298 2.415916 0.000000 16 H 2.445184 3.599017 3.604609 3.100510 1.873622 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 -2.625977 -0.486342 -0.009691 2 6 0 -1.873032 0.623088 0.006003 3 6 0 -0.362885 0.681527 -0.001152 4 6 0 0.360431 -0.673329 0.010874 5 6 0 1.870412 -0.623983 0.002398 6 6 0 2.631025 0.479961 -0.007277 7 1 0 -3.725367 -0.418857 -0.004057 8 1 0 -2.192997 -1.496022 -0.029514 9 1 0 -2.393775 1.597660 0.023783 10 1 0 -0.062387 1.252873 -0.911807 11 1 0 -0.054986 1.269077 0.896783 12 1 0 0.058793 -1.241746 0.923319 13 1 0 0.052081 -1.261620 -0.886539 14 1 0 2.383621 -1.602764 0.003330 15 1 0 3.729789 0.403276 -0.013640 16 1 0 2.205382 1.492596 -0.008589 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0808200 1.6536068 1.4664800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8884968512 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) = -231.681500970 A.U. after 11 cycles Convg = 0.5105D-08 -V/T = 2.0041 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 -- -11.18258 -11.18244 -11.17852 -11.17823 -11.16574 Alpha occ. eigenvalues -- -11.16559 -1.09617 -1.04282 -0.96205 -0.88187 Alpha occ. eigenvalues -- -0.75926 -0.71303 -0.65420 -0.62392 -0.61825 Alpha occ. eigenvalues -- -0.57492 -0.56336 -0.50975 -0.49607 -0.47790 Alpha occ. eigenvalues -- -0.46124 -0.36100 -0.35279 Alpha virt. eigenvalues -- 0.18694 0.19029 0.26901 0.27757 0.30166 Alpha virt. eigenvalues -- 0.31322 0.32293 0.33582 0.35472 0.37457 Alpha virt. eigenvalues -- 0.37850 0.39990 0.40349 0.52234 0.52380 Alpha virt. eigenvalues -- 0.57727 0.62916 0.89731 0.89928 0.93937 Alpha virt. eigenvalues -- 0.95749 0.98657 0.99769 1.06787 1.07720 Alpha virt. eigenvalues -- 1.08005 1.08813 1.10912 1.11338 1.11515 Alpha virt. eigenvalues -- 1.17963 1.26075 1.26405 1.30091 1.31826 Alpha virt. eigenvalues -- 1.33571 1.36505 1.37435 1.39660 1.45371 Alpha virt. eigenvalues -- 1.48418 1.48624 1.51498 1.62493 1.65575 Alpha virt. eigenvalues -- 1.73083 1.75050 1.98935 2.01425 2.20609 Alpha virt. eigenvalues -- 2.70888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217337 0.539872 -0.070666 -0.005541 0.000027 -0.000005 2 C 0.539872 5.245614 0.270518 -0.065750 0.002950 0.000022 3 C -0.070666 0.270518 5.427799 0.250296 -0.064813 -0.005194 4 C -0.005541 -0.065750 0.250296 5.428938 0.270219 -0.070735 5 C 0.000027 0.002950 -0.064813 0.270219 5.245503 0.539896 6 C -0.000005 0.000022 -0.005194 -0.070735 0.539896 5.216965 7 H 0.393153 -0.049340 0.002324 0.000056 0.000000 0.000000 8 H 0.395277 -0.049175 -0.002256 0.000541 0.000024 -0.000001 9 H -0.043315 0.400771 -0.039565 0.002110 -0.000030 0.000002 10 H 0.000934 -0.050591 0.382639 -0.043515 -0.000205 0.000911 11 H 0.001168 -0.050734 0.382936 -0.043881 -0.000356 0.000895 12 H 0.000952 -0.000225 -0.043860 0.382789 -0.050727 0.001025 13 H 0.000801 -0.000377 -0.043842 0.382885 -0.051260 0.001092 14 H 0.000002 -0.000031 0.002100 -0.039814 0.400807 -0.043247 15 H 0.000000 0.000000 0.000052 0.002334 -0.049512 0.393197 16 H -0.000001 0.000022 0.000595 -0.002260 -0.049219 0.395344 7 8 9 10 11 12 1 C 0.393153 0.395277 -0.043315 0.000934 0.001168 0.000952 2 C -0.049340 -0.049175 0.400771 -0.050591 -0.050734 -0.000225 3 C 0.002324 -0.002256 -0.039565 0.382639 0.382936 -0.043860 4 C 0.000056 0.000541 0.002110 -0.043515 -0.043881 0.382789 5 C 0.000000 0.000024 -0.000030 -0.000205 -0.000356 -0.050727 6 C 0.000000 -0.000001 0.000002 0.000911 0.000895 0.001025 7 H 0.470291 -0.020932 -0.002368 -0.000051 -0.000049 -0.000015 8 H -0.020932 0.467801 0.001973 0.000051 0.000045 0.000332 9 H -0.002368 0.001973 0.463960 -0.000699 -0.000919 -0.000005 10 H -0.000051 0.000051 -0.000699 0.513228 -0.024904 0.003106 11 H -0.000049 0.000045 -0.000919 -0.024904 0.514610 -0.002594 12 H -0.000015 0.000332 -0.000005 0.003106 -0.002594 0.513588 13 H -0.000013 0.000438 -0.000006 -0.002572 0.003132 -0.024798 14 H 0.000000 0.000003 0.000000 -0.000006 -0.000006 -0.000789 15 H 0.000000 0.000000 0.000000 -0.000014 -0.000014 -0.000051 16 H 0.000000 0.000000 0.000003 0.000385 0.000389 0.000048 13 14 15 16 1 C 0.000801 0.000002 0.000000 -0.000001 2 C -0.000377 -0.000031 0.000000 0.000022 3 C -0.043842 0.002100 0.000052 0.000595 4 C 0.382885 -0.039814 0.002334 -0.002260 5 C -0.051260 0.400807 -0.049512 -0.049219 6 C 0.001092 -0.043247 0.393197 0.395344 7 H -0.000013 0.000000 0.000000 0.000000 8 H 0.000438 0.000003 0.000000 0.000000 9 H -0.000006 0.000000 0.000000 0.000003 10 H -0.002572 -0.000006 -0.000014 0.000385 11 H 0.003132 -0.000006 -0.000014 0.000389 12 H -0.024798 -0.000789 -0.000051 0.000048 13 H 0.515003 -0.000856 -0.000051 0.000047 14 H -0.000856 0.464218 -0.002374 0.001975 15 H -0.000051 -0.002374 0.470466 -0.020871 16 H 0.000047 0.001975 -0.020871 0.467743 Mulliken atomic charges: 1 1 C -0.429996 2 C -0.193547 3 C -0.449064 4 C -0.448672 5 C -0.193303 6 C -0.430167 7 H 0.206944 8 H 0.205879 9 H 0.218088 10 H 0.221303 11 H 0.220283 12 H 0.221224 13 H 0.220376 14 H 0.218016 15 H 0.206838 16 H 0.205799 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017174 2 C 0.024541 3 C -0.007478 4 C -0.007073 5 C 0.024713 6 C -0.017530 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 829.7727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0035 Y= -0.0005 Z= 0.0010 Tot= 0.0037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6048 YY= -36.1784 ZZ= -42.7203 XY= -0.6767 XZ= -0.0253 YZ= 0.0406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5630 YY= 2.9894 ZZ= -3.5525 XY= -0.6767 XZ= -0.0253 YZ= 0.0406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0520 YYY= -0.0050 ZZZ= 0.0524 XYY= 0.0078 XXY= -0.0183 XXZ= -0.0286 XZZ= -0.0049 YZZ= 0.0104 YYZ= -0.0139 XYZ= -0.1670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -852.9885 YYYY= -169.0443 ZZZZ= -58.3799 XXXY= -2.8106 XXXZ= -0.6477 YYYX= -4.1976 YYYZ= 0.2189 ZZZX= -0.0063 ZZZY= -0.0623 XXYY= -171.6980 XXZZ= -189.8093 YYZZ= -38.7176 XXYZ= 0.2550 YYXZ= -0.0023 ZZXY= -0.3819 N-N= 2.148884968512D+02 E-N=-9.674650679125D+02 KE= 2.307284618448D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002378335 0.000014257 0.011676542 2 6 -0.013966597 0.000040074 -0.029356505 3 6 -0.004057826 -0.000040944 0.022976223 4 6 0.004429320 -0.000206487 -0.023185262 5 6 0.013952291 0.000451899 0.029374993 6 6 0.002559353 -0.000336580 -0.011747357 7 1 0.017688471 -0.000015373 0.009234956 8 1 -0.016467361 -0.000101722 0.009688514 9 1 0.018993250 -0.000033915 -0.006673943 10 1 0.002772340 -0.017699603 -0.007341790 11 1 0.003171631 0.017421818 -0.008096447 12 1 -0.002765194 0.018030088 0.007173716 13 1 -0.003343557 -0.017549200 0.007946652 14 1 -0.018910121 0.000304226 0.006921925 15 1 -0.017833411 0.000038067 -0.008920607 16 1 0.016155747 -0.000316607 -0.009671611 ------------------------------------------------------------------- Cartesian Forces: Max 0.029374993 RMS 0.012374149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030600012 RMS 0.009325533 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 --- 0.00291 0.00617 0.00623 0.01536 0.01542 Eigenvalues --- 0.02871 0.02871 0.02874 0.02874 0.03774 Eigenvalues --- 0.03801 0.05287 0.05290 0.09871 0.09922 Eigenvalues --- 0.13131 0.13163 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22072 0.22082 0.28886 0.31221 0.31269 Eigenvalues --- 0.31918 0.31924 0.31934 0.31947 0.33117 Eigenvalues --- 0.33123 0.33520 0.33522 0.33817 0.33854 Eigenvalues --- 0.57004 0.570621000.000001000.000001000.00000 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=-1.57355940D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03572602 RMS(Int)= 0.00037455 Iteration 2 RMS(Cart)= 0.00041206 RMS(Int)= 0.00009392 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00009392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53393 -0.03060 0.00000 -0.05224 -0.05224 2.48169 R2 2.08148 -0.01993 0.00000 -0.05678 -0.05678 2.02471 R3 2.07639 -0.01909 0.00000 -0.05395 -0.05395 2.02245 R4 2.85593 0.00010 0.00000 0.00032 0.00032 2.85625 R5 2.08837 -0.01992 0.00000 -0.05741 -0.05741 2.03096 R6 2.90242 -0.00412 0.00000 -0.01353 -0.01353 2.88888 R7 2.10942 -0.01887 0.00000 -0.05629 -0.05629 2.05313 R8 2.10965 -0.01898 0.00000 -0.05664 -0.05664 2.05301 R9 2.85502 0.00021 0.00000 0.00063 0.00063 2.85565 R10 2.10994 -0.01905 0.00000 -0.05688 -0.05688 2.05306 R11 2.10983 -0.01900 0.00000 -0.05672 -0.05672 2.05311 R12 2.53344 -0.03034 0.00000 -0.05174 -0.05174 2.48170 R13 2.08846 -0.01994 0.00000 -0.05748 -0.05748 2.03098 R14 2.08145 -0.01990 0.00000 -0.05671 -0.05671 2.02474 R15 2.07578 -0.01882 0.00000 -0.05312 -0.05312 2.02266 A1 2.10564 0.00099 0.00000 0.00562 0.00562 2.11126 A2 2.14031 0.00025 0.00000 0.00145 0.00145 2.14176 A3 2.03723 -0.00124 0.00000 -0.00706 -0.00706 2.03016 A4 2.20562 0.00350 0.00000 0.01487 0.01487 2.22049 A5 2.05470 0.00131 0.00000 0.00997 0.00997 2.06467 A6 2.02287 -0.00481 0.00000 -0.02484 -0.02484 1.99803 A7 2.02243 -0.00659 0.00000 -0.02299 -0.02286 1.99957 A8 1.86780 0.00386 0.00000 0.02538 0.02533 1.89312 A9 1.86725 0.00367 0.00000 0.02515 0.02512 1.89237 A10 1.90829 0.00087 0.00000 -0.00143 -0.00130 1.90698 A11 1.90507 0.00124 0.00000 0.00190 0.00203 1.90709 A12 1.88868 -0.00295 0.00000 -0.02885 -0.02910 1.85958 A13 2.02843 -0.00818 0.00000 -0.02972 -0.02955 1.99888 A14 1.90525 0.00139 0.00000 0.00093 0.00112 1.90637 A15 1.90546 0.00148 0.00000 0.00223 0.00243 1.90789 A16 1.86630 0.00436 0.00000 0.02757 0.02750 1.89380 A17 1.86370 0.00437 0.00000 0.02845 0.02840 1.89210 A18 1.89021 -0.00327 0.00000 -0.03017 -0.03046 1.85975 A19 2.20679 0.00307 0.00000 0.01302 0.01302 2.21981 A20 2.02104 -0.00449 0.00000 -0.02330 -0.02330 1.99774 A21 2.05536 0.00142 0.00000 0.01028 0.01028 2.06564 A22 2.10444 0.00125 0.00000 0.00709 0.00709 2.11154 A23 2.14037 0.00011 0.00000 0.00060 0.00060 2.14097 A24 2.03837 -0.00135 0.00000 -0.00769 -0.00769 2.03068 D1 -3.13997 -0.00001 0.00000 -0.00034 -0.00035 -3.14032 D2 -0.00086 0.00003 0.00000 0.00086 0.00086 0.00001 D3 0.00057 0.00008 0.00000 0.00160 0.00159 0.00216 D4 3.13969 0.00011 0.00000 0.00280 0.00281 -3.14069 D5 -0.02902 0.00021 0.00000 0.00536 0.00536 -0.02366 D6 2.10430 -0.00010 0.00000 0.00762 0.00746 2.11176 D7 -2.15776 0.00017 0.00000 -0.00104 -0.00089 -2.15865 D8 3.11501 0.00017 0.00000 0.00414 0.00415 3.11916 D9 -1.03486 -0.00014 0.00000 0.00639 0.00624 -1.02862 D10 0.98627 0.00013 0.00000 -0.00226 -0.00210 0.98416 D11 3.14054 0.00004 0.00000 0.00119 0.00120 -3.14145 D12 -1.03105 0.00113 0.00000 0.01739 0.01741 -1.01364 D13 1.03221 -0.00116 0.00000 -0.01721 -0.01722 1.01500 D14 1.02882 -0.00110 0.00000 -0.01494 -0.01496 1.01386 D15 3.14042 -0.00001 0.00000 0.00125 0.00126 -3.14151 D16 -1.07951 -0.00230 0.00000 -0.03335 -0.03337 -1.11288 D17 -1.03412 0.00124 0.00000 0.01966 0.01966 -1.01446 D18 1.07747 0.00233 0.00000 0.03586 0.03588 1.11335 D19 3.14073 0.00004 0.00000 0.00126 0.00125 -3.14121 D20 0.00666 -0.00006 0.00000 -0.00127 -0.00127 0.00539 D21 -3.13375 -0.00009 0.00000 -0.00225 -0.00225 -3.13600 D22 -2.12558 0.00024 0.00000 -0.00390 -0.00369 -2.12927 D23 1.01719 0.00021 0.00000 -0.00489 -0.00467 1.01252 D24 2.13717 -0.00020 0.00000 0.00378 0.00356 2.14073 D25 -1.00324 -0.00023 0.00000 0.00280 0.00258 -1.00066 D26 -3.14079 -0.00002 0.00000 -0.00063 -0.00064 -3.14143 D27 0.00156 -0.00006 0.00000 -0.00144 -0.00145 0.00011 D28 -0.00040 0.00001 0.00000 0.00035 0.00036 -0.00004 D29 -3.14124 -0.00003 0.00000 -0.00046 -0.00045 3.14150 Item Value Threshold Converged? Maximum Force 0.030600 0.000450 NO RMS Force 0.009326 0.000300 NO Maximum Displacement 0.104586 0.001800 NO RMS Displacement 0.035740 0.001200 NO Predicted change in Energy=-8.253339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014641 -0.002513 0.019181 2 6 0 0.020958 0.000796 1.332416 3 6 0 1.228874 0.000479 2.240965 4 6 0 2.572243 -0.037162 1.512296 5 6 0 3.779277 -0.037650 2.421487 6 6 0 3.783945 -0.015383 3.734551 7 1 0 -0.906713 -0.000735 -0.527686 8 1 0 0.912312 -0.007879 -0.563533 9 1 0 -0.922886 0.005334 1.846419 10 1 0 1.186844 0.885541 2.869707 11 1 0 1.157835 -0.855379 2.906352 12 1 0 2.613630 -0.922320 0.883713 13 1 0 2.644232 0.818690 0.846918 14 1 0 4.723205 -0.058660 1.908022 15 1 0 4.704403 -0.018066 4.282958 16 1 0 2.885057 0.006271 4.315215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313255 0.000000 3 C 2.531936 1.511464 0.000000 4 C 2.961743 2.557900 1.528730 0.000000 5 C 4.465959 3.913120 2.557068 1.511145 0.000000 6 C 5.292617 4.464368 2.959634 2.531228 1.313261 7 H 1.071428 2.078595 3.496593 4.033111 5.536920 8 H 1.070233 2.095044 2.822320 2.658062 4.138927 9 H 2.053732 1.074738 2.187639 3.511321 4.737393 10 H 3.207522 2.122575 1.086470 2.147854 2.788170 11 H 3.220253 2.121979 1.086407 2.147888 2.788500 12 H 2.889326 2.788444 2.147380 1.086432 2.122763 13 H 2.876504 2.790381 2.148505 1.086459 2.121535 14 H 5.073604 4.737719 3.510655 2.187167 1.074750 15 H 6.338288 5.535404 4.031051 3.496146 2.078777 16 H 5.166748 4.135237 2.654334 2.820656 2.094699 6 7 8 9 10 6 C 0.000000 7 H 6.337913 0.000000 8 H 5.169125 1.819392 0.000000 9 H 5.071463 2.374167 3.029191 0.000000 10 H 2.881762 4.087877 3.558188 2.504565 0.000000 11 H 2.878882 4.096997 3.580313 2.488712 1.741547 12 H 3.212390 3.903098 2.413546 3.780779 3.041094 13 H 3.214505 3.894894 2.381624 3.792741 2.494018 14 H 2.054334 6.134493 4.542474 5.646790 3.784469 15 H 1.071448 7.391022 6.153741 6.132182 3.897051 16 H 1.070345 6.150712 5.262519 4.538215 2.397194 11 12 13 14 15 11 H 0.000000 12 H 2.492968 0.000000 13 H 3.041899 1.741667 0.000000 14 H 3.787254 2.499085 2.493554 0.000000 15 H 3.895418 4.091928 4.092778 2.375357 0.000000 16 H 2.389694 3.565272 3.570309 3.029452 1.819794 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 2.604901 0.468804 -0.007360 2 6 0 1.858294 -0.611505 0.004890 3 6 0 0.348378 -0.679572 -0.001515 4 6 0 -0.349214 0.680682 0.007922 5 6 0 -1.858766 0.611590 0.001710 6 6 0 -2.603814 -0.469850 -0.004975 7 1 0 3.674111 0.400086 -0.002269 8 1 0 2.192942 1.456465 -0.021979 9 1 0 2.347151 -1.568504 0.020189 10 1 0 0.032760 -1.238159 -0.878317 11 1 0 0.026852 -1.253374 0.863154 12 1 0 -0.033155 1.238777 0.884832 13 1 0 -0.028477 1.255013 -0.856754 14 1 0 -2.348082 1.568490 0.002884 15 1 0 -3.673160 -0.402892 -0.009128 16 1 0 -2.189610 -1.456800 -0.006647 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4250616 1.6864526 1.4961620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7415714900 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) = -231.688947585 A.U. after 12 cycles Convg = 0.4956D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000628253 -0.000144565 -0.002321752 2 6 -0.001309607 0.000091861 0.003109879 3 6 -0.001815473 -0.000031280 0.001184694 4 6 0.001583096 0.000021231 -0.001286998 5 6 0.001416583 -0.000094948 -0.003091965 6 6 -0.000633461 0.000057037 0.002310740 7 1 -0.000895661 0.000007356 -0.001293479 8 1 0.000995203 0.000012554 -0.001673467 9 1 -0.000962957 0.000095721 0.001748373 10 1 -0.000343589 0.000356553 -0.000006606 11 1 -0.000255037 -0.000331719 -0.000058844 12 1 0.000335156 -0.000344434 -0.000018527 13 1 0.000247910 0.000322131 0.000053653 14 1 0.001000069 -0.000069742 -0.001644395 15 1 0.000861650 0.000004688 0.001292130 16 1 -0.000852136 0.000047556 0.001696564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109879 RMS 0.001156460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005298274 RMS 0.001257626 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.02D-01 RLast= 2.21D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00291 0.00617 0.00623 0.01554 0.01560 Eigenvalues --- 0.02871 0.02871 0.02874 0.02874 0.03860 Eigenvalues --- 0.03866 0.05324 0.05360 0.09681 0.09719 Eigenvalues --- 0.13037 0.13041 0.15805 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21979 0.21986 Eigenvalues --- 0.22000 0.22331 0.28744 0.31015 0.31243 Eigenvalues --- 0.31921 0.31929 0.31940 0.32004 0.33120 Eigenvalues --- 0.33284 0.33521 0.33670 0.33837 0.35620 Eigenvalues --- 0.57033 0.608001000.000001000.000001000.00000 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=-1.75405700D-04. Quartic linear search produced a step of -0.07033. Iteration 1 RMS(Cart)= 0.01147275 RMS(Int)= 0.00002890 Iteration 2 RMS(Cart)= 0.00004468 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48169 0.00529 0.00367 0.00418 0.00785 2.48954 R2 2.02471 0.00143 0.00399 -0.00106 0.00293 2.02763 R3 2.02245 0.00175 0.00379 0.00002 0.00382 2.02626 R4 2.85625 0.00149 -0.00002 0.00447 0.00445 2.86070 R5 2.03096 0.00168 0.00404 -0.00037 0.00367 2.03463 R6 2.88888 0.00381 0.00095 0.01103 0.01198 2.90087 R7 2.05313 0.00030 0.00396 -0.00414 -0.00018 2.05295 R8 2.05301 0.00024 0.00398 -0.00434 -0.00035 2.05266 R9 2.85565 0.00177 -0.00004 0.00532 0.00527 2.86092 R10 2.05306 0.00030 0.00400 -0.00418 -0.00018 2.05288 R11 2.05311 0.00024 0.00399 -0.00436 -0.00037 2.05274 R12 2.48170 0.00530 0.00364 0.00423 0.00787 2.48957 R13 2.03098 0.00167 0.00404 -0.00042 0.00362 2.03460 R14 2.02474 0.00140 0.00399 -0.00114 0.00285 2.02759 R15 2.02266 0.00164 0.00374 -0.00021 0.00353 2.02619 A1 2.11126 0.00030 -0.00040 0.00231 0.00192 2.11318 A2 2.14176 0.00072 -0.00010 0.00432 0.00422 2.14598 A3 2.03016 -0.00102 0.00050 -0.00663 -0.00613 2.02403 A4 2.22049 -0.00024 -0.00105 0.00037 -0.00068 2.21981 A5 2.06467 0.00121 -0.00070 0.00786 0.00716 2.07182 A6 1.99803 -0.00097 0.00175 -0.00822 -0.00648 1.99155 A7 1.99957 0.00147 0.00161 0.00439 0.00599 2.00556 A8 1.89312 -0.00069 -0.00178 -0.00129 -0.00307 1.89005 A9 1.89237 -0.00066 -0.00177 -0.00084 -0.00261 1.88976 A10 1.90698 -0.00023 0.00009 -0.00024 -0.00015 1.90683 A11 1.90709 -0.00025 -0.00014 0.00024 0.00009 1.90719 A12 1.85958 0.00028 0.00205 -0.00279 -0.00073 1.85885 A13 1.99888 0.00172 0.00208 0.00498 0.00704 2.00593 A14 1.90637 -0.00027 -0.00008 0.00007 -0.00001 1.90636 A15 1.90789 -0.00036 -0.00017 -0.00043 -0.00061 1.90728 A16 1.89380 -0.00079 -0.00193 -0.00133 -0.00327 1.89053 A17 1.89210 -0.00070 -0.00200 -0.00060 -0.00260 1.88949 A18 1.85975 0.00030 0.00214 -0.00329 -0.00114 1.85861 A19 2.21981 -0.00001 -0.00092 0.00115 0.00024 2.22005 A20 1.99774 -0.00097 0.00164 -0.00792 -0.00628 1.99146 A21 2.06564 0.00099 -0.00072 0.00677 0.00604 2.07168 A22 2.11154 0.00025 -0.00050 0.00217 0.00167 2.11321 A23 2.14097 0.00085 -0.00004 0.00497 0.00493 2.14590 A24 2.03068 -0.00110 0.00054 -0.00714 -0.00660 2.02408 D1 -3.14032 0.00000 0.00002 -0.00011 -0.00009 -3.14041 D2 0.00001 0.00001 -0.00006 0.00065 0.00059 0.00060 D3 0.00216 -0.00002 -0.00011 -0.00058 -0.00069 0.00147 D4 -3.14069 -0.00001 -0.00020 0.00019 -0.00001 -3.14070 D5 -0.02366 0.00006 -0.00038 0.01073 0.01036 -0.01330 D6 2.11176 0.00025 -0.00052 0.01246 0.01194 2.12370 D7 -2.15865 -0.00013 0.00006 0.00805 0.00811 -2.15054 D8 3.11916 0.00005 -0.00029 0.00998 0.00969 3.12885 D9 -1.02862 0.00024 -0.00044 0.01171 0.01128 -1.01734 D10 0.98416 -0.00014 0.00015 0.00730 0.00744 0.99161 D11 -3.14145 0.00002 -0.00008 0.00488 0.00480 -3.13665 D12 -1.01364 -0.00001 -0.00122 0.00667 0.00544 -1.00819 D13 1.01500 0.00000 0.00121 0.00252 0.00373 1.01873 D14 1.01386 0.00006 0.00105 0.00368 0.00473 1.01860 D15 -3.14151 0.00004 -0.00009 0.00547 0.00538 -3.13613 D16 -1.11288 0.00005 0.00235 0.00132 0.00367 -1.10921 D17 -1.01446 0.00000 -0.00138 0.00702 0.00564 -1.00882 D18 1.11335 -0.00003 -0.00252 0.00881 0.00629 1.11964 D19 -3.14121 -0.00002 -0.00009 0.00466 0.00458 -3.13663 D20 0.00539 0.00001 0.00009 -0.00231 -0.00222 0.00317 D21 -3.13600 0.00000 0.00016 -0.00302 -0.00286 -3.13887 D22 -2.12927 -0.00024 0.00026 -0.00481 -0.00456 -2.13383 D23 1.01252 -0.00024 0.00033 -0.00553 -0.00521 1.00732 D24 2.14073 0.00019 -0.00025 0.00009 -0.00015 2.14058 D25 -1.00066 0.00018 -0.00018 -0.00063 -0.00080 -1.00146 D26 -3.14143 -0.00001 0.00004 -0.00056 -0.00052 3.14124 D27 0.00011 -0.00001 0.00010 -0.00075 -0.00064 -0.00054 D28 -0.00004 0.00000 -0.00003 0.00017 0.00015 0.00011 D29 3.14150 0.00000 0.00003 -0.00001 0.00003 3.14152 Item Value Threshold Converged? Maximum Force 0.005298 0.000450 NO RMS Force 0.001258 0.000300 NO Maximum Displacement 0.027555 0.001800 NO RMS Displacement 0.011486 0.001200 NO Predicted change in Energy=-1.328771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007081 -0.009616 0.012064 2 6 0 0.012974 0.002863 1.329399 3 6 0 1.223060 0.003495 2.238981 4 6 0 2.576199 -0.030865 1.514909 5 6 0 3.786602 -0.037032 2.424243 6 6 0 3.793292 -0.019689 3.741537 7 1 0 -0.914346 -0.007657 -0.537709 8 1 0 0.904154 -0.022460 -0.575151 9 1 0 -0.929021 0.014598 1.850688 10 1 0 1.175971 0.887642 2.868488 11 1 0 1.150146 -0.852663 2.903472 12 1 0 2.620619 -0.912191 0.881331 13 1 0 2.651291 0.828024 0.854122 14 1 0 4.728256 -0.058543 1.902677 15 1 0 4.714935 -0.026604 4.290865 16 1 0 2.896644 0.002062 4.329063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317408 0.000000 3 C 2.537309 1.513818 0.000000 4 C 2.976468 2.570150 1.535072 0.000000 5 C 4.483764 3.929445 2.570547 1.513935 0.000000 6 C 5.314552 4.484386 2.977299 2.537580 1.317425 7 H 1.072978 2.084737 3.504088 4.049406 5.556342 8 H 1.072253 2.102892 2.832263 2.676595 4.159938 9 H 2.063350 1.076678 2.186858 3.521560 4.750656 10 H 3.214115 2.122307 1.086375 2.153246 2.804954 11 H 3.221423 2.121978 1.086219 2.153390 2.801038 12 H 2.898421 2.799625 2.152874 1.086338 2.122733 13 H 2.898714 2.804905 2.153492 1.086264 2.121918 14 H 5.085892 4.750400 3.521839 2.186888 1.076665 15 H 6.361786 5.556940 4.050225 3.504303 2.084751 16 H 5.194824 4.160953 2.677560 2.832531 2.102829 6 7 8 9 10 6 C 0.000000 7 H 6.361914 0.000000 8 H 5.194317 1.818946 0.000000 9 H 5.086918 2.388546 3.040823 0.000000 10 H 2.904451 4.095505 3.572229 2.495819 0.000000 11 H 2.895241 4.100962 3.584770 2.486651 1.740848 12 H 3.217530 3.915078 2.420582 3.794540 3.045521 13 H 3.218688 3.917821 2.412184 3.804397 2.497558 14 H 2.063268 6.147929 4.556829 5.657989 3.800893 15 H 1.072956 7.416488 6.180630 6.149016 3.922151 16 H 1.072212 6.181360 5.293575 4.558313 2.424510 11 12 13 14 15 11 H 0.000000 12 H 2.500978 0.000000 13 H 3.045978 1.740698 0.000000 14 H 3.799354 2.492789 2.489830 0.000000 15 H 3.913433 4.098212 4.098807 2.388439 0.000000 16 H 2.411041 3.577556 3.580172 3.040695 1.818918 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 2.614939 -0.471331 0.001080 2 6 0 1.866718 0.612971 -0.002997 3 6 0 0.354450 0.681108 0.003996 4 6 0 -0.354162 -0.680615 -0.001252 5 6 0 -1.866586 -0.612989 -0.001049 6 6 0 -2.615417 0.470920 -0.000250 7 1 0 3.685871 -0.405267 -0.003609 8 1 0 2.205700 -1.462385 0.008889 9 1 0 2.350241 1.574930 -0.011744 10 1 0 0.042535 1.243880 0.879329 11 1 0 0.035323 1.254692 -0.861471 12 1 0 -0.037731 -1.245188 -0.873753 13 1 0 -0.038909 -1.252319 0.866930 14 1 0 -2.349720 -1.575167 -0.002077 15 1 0 -3.686301 0.404274 -0.000508 16 1 0 -2.206659 1.462159 0.000849 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3716451 1.6724409 1.4841686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0793821621 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) = -231.689060320 A.U. after 12 cycles Convg = 0.5708D-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 0.000140006 -0.000037461 0.001487566 2 6 0.000088285 0.000008372 -0.001373978 3 6 0.000339247 0.000023767 0.000319685 4 6 -0.000303476 -0.000009838 -0.000291977 5 6 -0.000123340 -0.000040938 0.001351238 6 6 -0.000182471 0.000017344 -0.001548364 7 1 -0.000250716 -0.000021100 -0.000206180 8 1 0.000242194 0.000029584 -0.000019895 9 1 -0.000048628 0.000076352 0.000075866 10 1 0.000044475 0.000433366 0.000049507 11 1 0.000070601 -0.000506927 0.000015884 12 1 0.000017328 -0.000470418 0.000021885 13 1 -0.000078328 0.000494568 -0.000041032 14 1 0.000055015 -0.000003383 -0.000093832 15 1 0.000264187 0.000001787 0.000210775 16 1 -0.000274378 0.000004925 0.000042853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548364 RMS 0.000458949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001295269 RMS 0.000307776 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 8.48D-01 RLast= 4.11D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00293 0.00606 0.00623 0.01562 0.01567 Eigenvalues --- 0.02870 0.02871 0.02874 0.02874 0.03825 Eigenvalues --- 0.03825 0.05313 0.05444 0.09744 0.09856 Eigenvalues --- 0.13066 0.13076 0.14983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16134 0.21927 0.21985 Eigenvalues --- 0.22001 0.23369 0.29438 0.31209 0.31399 Eigenvalues --- 0.31922 0.31929 0.31943 0.32166 0.33120 Eigenvalues --- 0.33369 0.33521 0.33651 0.33839 0.34433 Eigenvalues --- 0.57032 0.698721000.000001000.000001000.00000 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=-1.58356507D-05. Quartic linear search produced a step of -0.12129. Iteration 1 RMS(Cart)= 0.00514610 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48954 -0.00126 -0.00095 -0.00049 -0.00145 2.48809 R2 2.02763 0.00032 -0.00036 0.00140 0.00105 2.02868 R3 2.02626 0.00021 -0.00046 0.00127 0.00081 2.02707 R4 2.86070 -0.00011 -0.00054 0.00047 -0.00007 2.86063 R5 2.03463 0.00008 -0.00044 0.00091 0.00047 2.03509 R6 2.90087 -0.00039 -0.00145 0.00097 -0.00048 2.90038 R7 2.05295 0.00038 0.00002 0.00105 0.00107 2.05403 R8 2.05266 0.00040 0.00004 0.00109 0.00113 2.05379 R9 2.86092 -0.00023 -0.00064 0.00029 -0.00035 2.86058 R10 2.05288 0.00037 0.00002 0.00103 0.00105 2.05393 R11 2.05274 0.00041 0.00004 0.00110 0.00115 2.05389 R12 2.48957 -0.00130 -0.00095 -0.00054 -0.00149 2.48808 R13 2.03460 0.00009 -0.00044 0.00094 0.00050 2.03510 R14 2.02759 0.00033 -0.00035 0.00142 0.00108 2.02867 R15 2.02619 0.00025 -0.00043 0.00132 0.00089 2.02708 A1 2.11318 0.00014 -0.00023 0.00111 0.00088 2.11406 A2 2.14598 -0.00019 -0.00051 -0.00029 -0.00080 2.14518 A3 2.02403 0.00005 0.00074 -0.00082 -0.00008 2.02395 A4 2.21981 -0.00040 0.00008 -0.00173 -0.00164 2.21816 A5 2.07182 0.00025 -0.00087 0.00227 0.00141 2.07323 A6 1.99155 0.00016 0.00079 -0.00055 0.00024 1.99179 A7 2.00556 -0.00056 -0.00073 -0.00179 -0.00252 2.00305 A8 1.89005 0.00017 0.00037 -0.00026 0.00011 1.89016 A9 1.88976 0.00021 0.00032 0.00012 0.00044 1.89020 A10 1.90683 0.00008 0.00002 -0.00018 -0.00016 1.90667 A11 1.90719 0.00005 -0.00001 -0.00029 -0.00030 1.90688 A12 1.85885 0.00010 0.00009 0.00276 0.00285 1.86170 A13 2.00593 -0.00065 -0.00085 -0.00204 -0.00290 2.00303 A14 1.90636 0.00014 0.00000 0.00029 0.00029 1.90665 A15 1.90728 0.00006 0.00007 -0.00039 -0.00032 1.90696 A16 1.89053 0.00016 0.00040 -0.00048 -0.00009 1.89044 A17 1.88949 0.00023 0.00032 0.00004 0.00036 1.88985 A18 1.85861 0.00009 0.00014 0.00299 0.00312 1.86173 A19 2.22005 -0.00049 -0.00003 -0.00190 -0.00193 2.21812 A20 1.99146 0.00019 0.00076 -0.00041 0.00035 1.99181 A21 2.07168 0.00030 -0.00073 0.00232 0.00158 2.07326 A22 2.11321 0.00014 -0.00020 0.00104 0.00084 2.11404 A23 2.14590 -0.00019 -0.00060 -0.00014 -0.00074 2.14516 A24 2.02408 0.00005 0.00080 -0.00090 -0.00010 2.02398 D1 -3.14041 -0.00002 0.00001 -0.00039 -0.00038 -3.14079 D2 0.00060 -0.00002 -0.00007 -0.00064 -0.00071 -0.00011 D3 0.00147 -0.00002 0.00008 -0.00077 -0.00068 0.00079 D4 -3.14070 -0.00003 0.00000 -0.00102 -0.00101 3.14147 D5 -0.01330 0.00002 -0.00126 0.00481 0.00355 -0.00975 D6 2.12370 -0.00013 -0.00145 0.00315 0.00170 2.12540 D7 -2.15054 0.00018 -0.00098 0.00632 0.00534 -2.14521 D8 3.12885 0.00002 -0.00118 0.00505 0.00387 3.13272 D9 -1.01734 -0.00012 -0.00137 0.00339 0.00202 -1.01532 D10 0.99161 0.00019 -0.00090 0.00656 0.00566 0.99726 D11 -3.13665 -0.00002 -0.00058 -0.00489 -0.00547 3.14107 D12 -1.00819 -0.00014 -0.00066 -0.00673 -0.00739 -1.01558 D13 1.01873 0.00009 -0.00045 -0.00321 -0.00366 1.01506 D14 1.01860 0.00009 -0.00057 -0.00316 -0.00373 1.01487 D15 -3.13613 -0.00004 -0.00065 -0.00500 -0.00565 3.14141 D16 -1.10921 0.00019 -0.00044 -0.00148 -0.00192 -1.11113 D17 -1.00882 -0.00010 -0.00068 -0.00621 -0.00689 -1.01571 D18 1.11964 -0.00022 -0.00076 -0.00805 -0.00881 1.11082 D19 -3.13663 0.00000 -0.00056 -0.00453 -0.00508 3.14147 D20 0.00317 0.00000 0.00027 -0.00235 -0.00208 0.00109 D21 -3.13887 0.00001 0.00035 -0.00161 -0.00126 -3.14013 D22 -2.13383 0.00013 0.00055 -0.00096 -0.00041 -2.13424 D23 1.00732 0.00014 0.00063 -0.00021 0.00042 1.00774 D24 2.14058 -0.00019 0.00002 -0.00424 -0.00422 2.13637 D25 -1.00146 -0.00017 0.00010 -0.00349 -0.00339 -1.00485 D26 3.14124 0.00001 0.00006 0.00044 0.00050 -3.14144 D27 -0.00054 0.00001 0.00008 0.00034 0.00042 -0.00012 D28 0.00011 -0.00001 -0.00002 -0.00034 -0.00036 -0.00025 D29 3.14152 -0.00001 0.00000 -0.00044 -0.00044 3.14108 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.014814 0.001800 NO RMS Displacement 0.005149 0.001200 NO Predicted change in Energy=-1.008843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010024 -0.007387 0.014939 2 6 0 0.014142 0.003737 1.331528 3 6 0 1.224437 -0.000491 2.240758 4 6 0 2.575293 -0.033579 1.512915 5 6 0 3.785560 -0.037082 2.422135 6 6 0 3.789717 -0.016246 3.738598 7 1 0 -0.910629 -0.002250 -0.537187 8 1 0 0.908691 -0.021928 -0.570577 9 1 0 -0.928007 0.018311 1.852978 10 1 0 1.179558 0.882685 2.872766 11 1 0 1.152037 -0.860502 2.901299 12 1 0 2.620223 -0.916820 0.881089 13 1 0 2.647724 0.826383 0.852226 14 1 0 4.727638 -0.058945 1.900802 15 1 0 4.710342 -0.020987 4.290763 16 1 0 2.891105 0.006467 4.323946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316643 0.000000 3 C 2.535571 1.513780 0.000000 4 C 2.970727 2.567837 1.534817 0.000000 5 C 4.477739 3.926154 2.567798 1.513751 0.000000 6 C 5.305827 4.477650 2.970595 2.535507 1.316634 7 H 1.073532 2.085026 3.503639 4.044199 5.550945 8 H 1.072681 2.102114 2.829092 2.668077 4.151257 9 H 2.063722 1.076925 2.187177 3.520149 4.748129 10 H 3.213598 2.122771 1.086944 2.153325 2.800051 11 H 3.219173 2.122709 1.086819 2.153386 2.800548 12 H 2.896623 2.800353 2.153271 1.086893 2.122916 13 H 2.890274 2.800398 2.153483 1.086872 2.122466 14 H 5.080849 4.748162 3.520143 2.187165 1.076929 15 H 6.354199 5.550853 4.044066 3.503575 2.085006 16 H 5.183470 4.151082 2.667864 2.829000 2.102101 6 7 8 9 10 6 C 0.000000 7 H 6.354194 0.000000 8 H 5.183564 1.819733 0.000000 9 H 5.080717 2.390316 3.041167 0.000000 10 H 2.893211 4.096311 3.570477 2.495785 0.000000 11 H 2.893302 4.100533 3.579993 2.489553 1.743638 12 H 3.216226 3.913420 2.416094 3.795916 3.046393 13 H 3.216414 3.908832 2.401715 3.800044 2.498252 14 H 2.063737 6.143050 4.549004 5.656375 3.797400 15 H 1.073526 7.409775 6.171319 6.142908 3.910725 16 H 1.072685 6.171212 5.280826 4.548785 2.408957 11 12 13 14 15 11 H 0.000000 12 H 2.497998 0.000000 13 H 3.046533 1.743659 0.000000 14 H 3.798476 2.493384 2.491859 0.000000 15 H 3.911129 4.098413 4.098289 2.390325 0.000000 16 H 2.408302 3.574787 3.575519 3.041177 1.819747 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 2.610751 0.471262 -0.003704 2 6 0 1.864704 -0.613601 0.002212 3 6 0 0.352456 -0.681649 0.000205 4 6 0 -0.352505 0.681685 0.003697 5 6 0 -1.864722 0.613615 0.000965 6 6 0 -2.610681 -0.471307 -0.002832 7 1 0 3.682405 0.407808 -0.002286 8 1 0 2.198959 1.461731 -0.010167 9 1 0 2.348540 -1.575699 0.008458 10 1 0 0.037390 -1.245639 -0.873921 11 1 0 0.035332 -1.251365 0.869706 12 1 0 -0.037586 1.245555 0.877889 13 1 0 -0.035323 1.251541 -0.865758 14 1 0 -2.348601 1.575716 0.002009 15 1 0 -3.682332 -0.407910 -0.004644 16 1 0 -2.198799 -1.461763 -0.004542 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3564218 1.6773693 1.4878771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2028110082 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) = -231.689069427 A.U. after 13 cycles Convg = 0.2075D-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 -0.000066053 -0.000030609 0.000090688 2 6 -0.000159861 0.000034566 -0.000191875 3 6 0.000069548 0.000029750 0.000091928 4 6 -0.000071674 0.000017053 -0.000104786 5 6 0.000166536 0.000017587 0.000191893 6 6 0.000068961 0.000012977 -0.000080582 7 1 0.000092975 -0.000003101 0.000030491 8 1 -0.000125365 -0.000009579 0.000074195 9 1 0.000064545 0.000014097 -0.000103243 10 1 0.000007542 -0.000088651 -0.000074830 11 1 0.000043759 0.000036649 -0.000077182 12 1 -0.000029227 0.000072852 0.000064210 13 1 -0.000034065 -0.000057977 0.000081189 14 1 -0.000067228 -0.000026190 0.000106642 15 1 -0.000091101 0.000000375 -0.000025215 16 1 0.000130707 -0.000019800 -0.000073522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191893 RMS 0.000081955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000237841 RMS 0.000080042 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.03D-01 RLast= 2.22D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00300 0.00562 0.00623 0.01563 0.01572 Eigenvalues --- 0.02869 0.02871 0.02874 0.02878 0.03846 Eigenvalues --- 0.03848 0.05304 0.05329 0.09701 0.09716 Eigenvalues --- 0.13024 0.13058 0.14831 0.15957 0.16000 Eigenvalues --- 0.16000 0.16000 0.16124 0.21957 0.21999 Eigenvalues --- 0.22017 0.24763 0.29420 0.30988 0.31301 Eigenvalues --- 0.31921 0.31929 0.31941 0.32879 0.33120 Eigenvalues --- 0.33481 0.33523 0.33692 0.33843 0.39535 Eigenvalues --- 0.57036 0.667811000.000001000.000001000.00000 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=-1.71771800D-06. Quartic linear search produced a step of -0.09080. Iteration 1 RMS(Cart)= 0.00297432 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48809 -0.00019 0.00013 -0.00053 -0.00040 2.48769 R2 2.02868 -0.00010 -0.00009 -0.00004 -0.00013 2.02855 R3 2.02707 -0.00015 -0.00007 -0.00021 -0.00028 2.02679 R4 2.86063 0.00021 0.00001 0.00064 0.00065 2.86128 R5 2.03509 -0.00011 -0.00004 -0.00018 -0.00022 2.03487 R6 2.90038 -0.00001 0.00004 -0.00003 0.00001 2.90039 R7 2.05403 -0.00012 -0.00010 -0.00013 -0.00023 2.05380 R8 2.05379 -0.00008 -0.00010 -0.00001 -0.00012 2.05367 R9 2.86058 0.00024 0.00003 0.00066 0.00069 2.86127 R10 2.05393 -0.00010 -0.00010 -0.00008 -0.00018 2.05375 R11 2.05389 -0.00010 -0.00010 -0.00006 -0.00017 2.05372 R12 2.48808 -0.00018 0.00014 -0.00052 -0.00038 2.48770 R13 2.03510 -0.00011 -0.00005 -0.00018 -0.00023 2.03488 R14 2.02867 -0.00009 -0.00010 -0.00002 -0.00012 2.02855 R15 2.02708 -0.00015 -0.00008 -0.00021 -0.00029 2.02679 A1 2.11406 0.00003 -0.00008 0.00033 0.00025 2.11430 A2 2.14518 -0.00001 0.00007 -0.00015 -0.00008 2.14510 A3 2.02395 -0.00002 0.00001 -0.00017 -0.00016 2.02379 A4 2.21816 0.00010 0.00015 0.00010 0.00025 2.21841 A5 2.07323 -0.00011 -0.00013 -0.00022 -0.00034 2.07289 A6 1.99179 0.00001 -0.00002 0.00012 0.00010 1.99189 A7 2.00305 0.00016 0.00023 0.00022 0.00045 2.00349 A8 1.89016 -0.00004 -0.00001 -0.00002 -0.00003 1.89012 A9 1.89020 -0.00004 -0.00004 -0.00008 -0.00012 1.89008 A10 1.90667 -0.00006 0.00001 -0.00029 -0.00027 1.90640 A11 1.90688 -0.00007 0.00003 -0.00044 -0.00042 1.90646 A12 1.86170 0.00004 -0.00026 0.00067 0.00041 1.86211 A13 2.00303 0.00016 0.00026 0.00019 0.00046 2.00349 A14 1.90665 -0.00006 -0.00003 -0.00032 -0.00035 1.90630 A15 1.90696 -0.00007 0.00003 -0.00041 -0.00038 1.90658 A16 1.89044 -0.00004 0.00001 -0.00018 -0.00017 1.89027 A17 1.88985 -0.00003 -0.00003 0.00009 0.00006 1.88991 A18 1.86173 0.00004 -0.00028 0.00067 0.00039 1.86212 A19 2.21812 0.00012 0.00018 0.00012 0.00029 2.21841 A20 1.99181 0.00000 -0.00003 0.00012 0.00009 1.99189 A21 2.07326 -0.00012 -0.00014 -0.00023 -0.00038 2.07288 A22 2.11404 0.00003 -0.00008 0.00033 0.00025 2.11430 A23 2.14516 0.00000 0.00007 -0.00012 -0.00006 2.14511 A24 2.02398 -0.00002 0.00001 -0.00021 -0.00020 2.02378 D1 -3.14079 -0.00001 0.00003 -0.00053 -0.00049 -3.14128 D2 -0.00011 0.00000 0.00006 0.00019 0.00026 0.00015 D3 0.00079 0.00000 0.00006 -0.00022 -0.00016 0.00063 D4 3.14147 0.00002 0.00009 0.00050 0.00059 -3.14112 D5 -0.00975 0.00003 -0.00032 0.00454 0.00421 -0.00554 D6 2.12540 0.00003 -0.00015 0.00429 0.00414 2.12954 D7 -2.14521 0.00003 -0.00048 0.00502 0.00454 -2.14067 D8 3.13272 0.00001 -0.00035 0.00384 0.00349 3.13621 D9 -1.01532 0.00002 -0.00018 0.00360 0.00342 -1.01190 D10 0.99726 0.00002 -0.00051 0.00433 0.00382 1.00108 D11 3.14107 0.00002 0.00050 0.00169 0.00218 -3.13994 D12 -1.01558 0.00003 0.00067 0.00135 0.00202 -1.01356 D13 1.01506 -0.00001 0.00033 0.00174 0.00208 1.01714 D14 1.01487 0.00000 0.00034 0.00179 0.00212 1.01699 D15 3.14141 0.00001 0.00051 0.00145 0.00196 -3.13982 D16 -1.11113 -0.00002 0.00017 0.00184 0.00202 -1.10912 D17 -1.01571 0.00002 0.00063 0.00140 0.00202 -1.01369 D18 1.11082 0.00003 0.00080 0.00106 0.00186 1.11268 D19 3.14147 0.00000 0.00046 0.00145 0.00191 -3.13980 D20 0.00109 0.00000 0.00019 -0.00059 -0.00040 0.00069 D21 -3.14013 -0.00001 0.00011 -0.00111 -0.00099 -3.14112 D22 -2.13424 0.00001 0.00004 -0.00017 -0.00013 -2.13437 D23 1.00774 -0.00001 -0.00004 -0.00069 -0.00073 1.00701 D24 2.13637 0.00000 0.00038 -0.00092 -0.00053 2.13583 D25 -1.00485 -0.00001 0.00031 -0.00143 -0.00112 -1.00597 D26 -3.14144 -0.00001 -0.00005 -0.00027 -0.00032 3.14142 D27 -0.00012 0.00001 -0.00004 0.00017 0.00013 0.00002 D28 -0.00025 0.00001 0.00003 0.00027 0.00030 0.00005 D29 3.14108 0.00002 0.00004 0.00071 0.00075 -3.14136 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.011925 0.001800 NO RMS Displacement 0.002974 0.001200 NO Predicted change in Energy=-9.505921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009220 -0.010397 0.014657 2 6 0 0.013700 0.004803 1.330991 3 6 0 1.224270 0.001206 2.240428 4 6 0 2.575480 -0.030715 1.513179 5 6 0 3.786003 -0.036590 2.422656 6 6 0 3.790505 -0.018221 3.738953 7 1 0 -0.911373 -0.005762 -0.537434 8 1 0 0.907633 -0.028239 -0.570887 9 1 0 -0.928374 0.021994 1.852259 10 1 0 1.178768 0.884136 2.872529 11 1 0 1.152546 -0.859201 2.900425 12 1 0 2.620166 -0.912703 0.879750 13 1 0 2.648079 0.830654 0.854491 14 1 0 4.728020 -0.058583 1.901466 15 1 0 4.711067 -0.024797 4.291080 16 1 0 2.892145 0.003779 4.324438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316430 0.000000 3 C 2.535850 1.514123 0.000000 4 C 2.971813 2.568496 1.534821 0.000000 5 C 4.479200 3.927304 2.568484 1.514117 0.000000 6 C 5.307405 4.479181 2.971786 2.535845 1.316432 7 H 1.073461 2.084919 3.503932 4.045217 5.552336 8 H 1.072532 2.101749 2.829242 2.669279 4.152876 9 H 2.063229 1.076809 2.187460 3.520617 4.749119 10 H 3.214881 2.122957 1.086824 2.153042 2.801392 11 H 3.217968 2.122874 1.086757 2.153040 2.800009 12 H 2.894750 2.799840 2.152951 1.086799 2.123043 13 H 2.894178 2.801614 2.153145 1.086783 2.122763 14 H 5.082267 4.749134 3.520615 2.187458 1.076810 15 H 6.355735 5.552320 4.045195 3.503926 2.084919 16 H 5.185139 4.152851 2.669253 2.829247 2.101758 6 7 8 9 10 6 C 0.000000 7 H 6.355729 0.000000 8 H 5.185148 1.819453 0.000000 9 H 5.082228 2.389915 3.040572 0.000000 10 H 2.895878 4.097372 3.572541 2.494852 0.000000 11 H 2.892958 4.099634 3.577776 2.491061 1.743757 12 H 3.216338 3.911869 2.412341 3.796257 3.045887 13 H 3.216495 3.912384 2.408018 3.800064 2.496840 14 H 2.063231 6.144411 4.550693 5.657182 3.798536 15 H 1.073463 7.411258 6.172911 6.144374 3.913513 16 H 1.072533 6.172896 5.282377 4.550644 2.412204 11 12 13 14 15 11 H 0.000000 12 H 2.497979 0.000000 13 H 3.045993 1.743763 0.000000 14 H 3.797752 2.493286 2.492600 0.000000 15 H 3.910655 4.098465 4.098518 2.389913 0.000000 16 H 2.408060 3.574883 3.575447 3.040579 1.819453 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 -2.611543 0.471185 0.000901 2 6 0 -1.865397 -0.613365 -0.001298 3 6 0 -0.352810 -0.681491 0.001204 4 6 0 0.352818 0.681507 -0.000791 5 6 0 1.865400 0.613366 -0.000568 6 6 0 2.611527 -0.471202 0.000403 7 1 0 -3.683128 0.407781 -0.000952 8 1 0 -2.199927 1.461582 0.004310 9 1 0 -2.349317 -1.575303 -0.005159 10 1 0 -0.038156 -1.246163 0.874889 11 1 0 -0.035519 -1.250131 -0.868862 12 1 0 0.036735 1.246798 -0.873528 13 1 0 0.036983 1.249542 0.870233 14 1 0 2.349341 1.575301 -0.001510 15 1 0 3.683116 -0.407808 0.000315 16 1 0 2.199902 -1.461602 0.001153 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3620995 1.6762733 1.4871097 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1823329600 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) = -231.689070376 A.U. after 13 cycles Convg = 0.1600D-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 -0.000013971 -0.000037499 -0.000115932 2 6 0.000003798 0.000001678 0.000092859 3 6 0.000028303 0.000011124 0.000049754 4 6 -0.000028031 0.000008597 -0.000051698 5 6 -0.000002517 -0.000025071 -0.000086914 6 6 0.000015914 -0.000006674 0.000116275 7 1 0.000034008 -0.000000159 0.000024647 8 1 -0.000013031 0.000016954 0.000002993 9 1 0.000019723 0.000032639 -0.000002467 10 1 -0.000020260 -0.000056697 0.000003808 11 1 -0.000011834 0.000026812 -0.000014605 12 1 0.000028789 0.000044125 0.000010499 13 1 -0.000000361 -0.000040732 -0.000001162 14 1 -0.000019671 0.000008790 0.000002100 15 1 -0.000034978 0.000004828 -0.000025287 16 1 0.000014119 0.000011285 -0.000004870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116275 RMS 0.000037715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088500 RMS 0.000023230 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 9.98D-01 RLast= 1.18D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00318 0.00398 0.00624 0.01563 0.01606 Eigenvalues --- 0.02865 0.02871 0.02874 0.02934 0.03845 Eigenvalues --- 0.03850 0.05319 0.05419 0.09717 0.10079 Eigenvalues --- 0.12988 0.13060 0.15016 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16218 0.21992 0.22003 Eigenvalues --- 0.22096 0.25393 0.29417 0.31245 0.31898 Eigenvalues --- 0.31927 0.31933 0.32407 0.33120 0.33261 Eigenvalues --- 0.33521 0.33661 0.33836 0.34986 0.38465 Eigenvalues --- 0.57040 0.717071000.000001000.000001000.00000 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=-3.75624030D-07. Quartic linear search produced a step of -0.00108. Iteration 1 RMS(Cart)= 0.00126669 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48769 0.00009 0.00000 0.00005 0.00005 2.48774 R2 2.02855 -0.00004 0.00000 -0.00012 -0.00012 2.02842 R3 2.02679 -0.00001 0.00000 -0.00007 -0.00007 2.02672 R4 2.86128 -0.00003 0.00000 0.00008 0.00008 2.86136 R5 2.03487 -0.00002 0.00000 -0.00009 -0.00009 2.03479 R6 2.90039 0.00000 0.00000 0.00002 0.00002 2.90041 R7 2.05380 -0.00004 0.00000 -0.00017 -0.00017 2.05363 R8 2.05367 -0.00003 0.00000 -0.00010 -0.00010 2.05358 R9 2.86127 -0.00002 0.00000 0.00010 0.00010 2.86137 R10 2.05375 -0.00004 0.00000 -0.00015 -0.00015 2.05360 R11 2.05372 -0.00003 0.00000 -0.00012 -0.00012 2.05361 R12 2.48770 0.00009 0.00000 0.00005 0.00005 2.48774 R13 2.03488 -0.00002 0.00000 -0.00009 -0.00009 2.03479 R14 2.02855 -0.00004 0.00000 -0.00012 -0.00012 2.02843 R15 2.02679 -0.00001 0.00000 -0.00008 -0.00008 2.02672 A1 2.11430 -0.00001 0.00000 0.00004 0.00004 2.11434 A2 2.14510 0.00001 0.00000 0.00003 0.00003 2.14513 A3 2.02379 0.00000 0.00000 -0.00007 -0.00007 2.02372 A4 2.21841 0.00000 0.00000 0.00003 0.00003 2.21844 A5 2.07289 0.00001 0.00000 0.00003 0.00003 2.07291 A6 1.99189 -0.00001 0.00000 -0.00005 -0.00005 1.99183 A7 2.00349 -0.00004 0.00000 -0.00010 -0.00010 2.00339 A8 1.89012 0.00000 0.00000 -0.00007 -0.00007 1.89006 A9 1.89008 0.00001 0.00000 -0.00003 -0.00003 1.89005 A10 1.90640 0.00003 0.00000 0.00013 0.00013 1.90652 A11 1.90646 0.00003 0.00000 0.00010 0.00010 1.90657 A12 1.86211 -0.00002 0.00000 -0.00003 -0.00003 1.86208 A13 2.00349 -0.00004 0.00000 -0.00010 -0.00010 2.00339 A14 1.90630 0.00003 0.00000 0.00019 0.00019 1.90649 A15 1.90658 0.00002 0.00000 0.00002 0.00002 1.90660 A16 1.89027 0.00000 0.00000 -0.00013 -0.00013 1.89014 A17 1.88991 0.00001 0.00000 0.00006 0.00006 1.88997 A18 1.86212 -0.00002 0.00000 -0.00004 -0.00004 1.86208 A19 2.21841 0.00001 0.00000 0.00005 0.00005 2.21845 A20 1.99189 -0.00001 0.00000 -0.00006 -0.00006 1.99183 A21 2.07288 0.00000 0.00000 0.00001 0.00001 2.07290 A22 2.11430 -0.00001 0.00000 0.00004 0.00004 2.11434 A23 2.14511 0.00001 0.00000 0.00003 0.00003 2.14514 A24 2.02378 0.00000 0.00000 -0.00007 -0.00007 2.02371 D1 -3.14128 0.00000 0.00000 0.00003 0.00003 -3.14125 D2 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D3 0.00063 -0.00001 0.00000 -0.00040 -0.00040 0.00023 D4 -3.14112 -0.00002 0.00000 -0.00055 -0.00055 3.14151 D5 -0.00554 0.00001 0.00000 0.00282 0.00282 -0.00272 D6 2.12954 0.00002 0.00000 0.00286 0.00286 2.13240 D7 -2.14067 0.00000 0.00000 0.00278 0.00278 -2.13789 D8 3.13621 0.00001 0.00000 0.00296 0.00296 3.13917 D9 -1.01190 0.00002 0.00000 0.00300 0.00300 -1.00890 D10 1.00108 0.00000 0.00000 0.00292 0.00292 1.00400 D11 -3.13994 0.00000 0.00000 -0.00138 -0.00138 -3.14132 D12 -1.01356 -0.00001 0.00000 -0.00147 -0.00147 -1.01504 D13 1.01714 -0.00001 0.00000 -0.00140 -0.00141 1.01574 D14 1.01699 0.00000 0.00000 -0.00131 -0.00131 1.01568 D15 -3.13982 0.00000 0.00000 -0.00140 -0.00141 -3.14123 D16 -1.10912 0.00000 0.00000 -0.00134 -0.00134 -1.11045 D17 -1.01369 -0.00001 0.00000 -0.00141 -0.00141 -1.01510 D18 1.11268 -0.00001 0.00000 -0.00150 -0.00150 1.11118 D19 -3.13980 -0.00001 0.00000 -0.00143 -0.00143 -3.14123 D20 0.00069 0.00000 0.00000 -0.00096 -0.00096 -0.00027 D21 -3.14112 0.00000 0.00000 -0.00057 -0.00057 3.14150 D22 -2.13437 -0.00002 0.00000 -0.00104 -0.00104 -2.13541 D23 1.00701 -0.00001 0.00000 -0.00065 -0.00065 1.00636 D24 2.13583 0.00000 0.00000 -0.00095 -0.00095 2.13488 D25 -1.00597 0.00001 0.00000 -0.00056 -0.00056 -1.00653 D26 3.14142 0.00001 0.00000 0.00034 0.00034 -3.14142 D27 0.00002 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 D28 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D29 -3.14136 -0.00001 0.00000 -0.00045 -0.00045 3.14138 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005373 0.001800 NO RMS Displacement 0.001267 0.001200 NO Predicted change in Energy=-1.878145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009219 -0.010639 0.014636 2 6 0 0.013710 0.005406 1.330986 3 6 0 1.224267 0.000136 2.240503 4 6 0 2.575440 -0.030861 1.513128 5 6 0 3.785996 -0.036512 2.422653 6 6 0 3.790546 -0.017648 3.738967 7 1 0 -0.911279 -0.004611 -0.537472 8 1 0 0.907561 -0.030182 -0.570891 9 1 0 -0.928282 0.024837 1.852229 10 1 0 1.178808 0.881986 2.873961 11 1 0 1.152312 -0.861259 2.899101 12 1 0 2.620714 -0.912513 0.879408 13 1 0 2.647581 0.830732 0.854783 14 1 0 4.727951 -0.058411 1.901442 15 1 0 4.711052 -0.023792 4.291065 16 1 0 2.892261 0.004696 4.324480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316455 0.000000 3 C 2.535930 1.514166 0.000000 4 C 2.971763 2.568454 1.534830 0.000000 5 C 4.479203 3.927294 2.568458 1.514171 0.000000 6 C 5.307458 4.479218 2.971783 2.535944 1.316457 7 H 1.073395 2.084908 3.503959 4.045103 5.552275 8 H 1.072493 2.101755 2.829339 2.669262 4.152920 9 H 2.063229 1.076764 2.187426 3.520534 4.749059 10 H 3.215658 2.122880 1.086737 2.153077 2.800848 11 H 3.217197 2.122854 1.086706 2.153086 2.800625 12 H 2.895014 2.800530 2.153038 1.086720 2.122938 13 H 2.893908 2.800931 2.153122 1.086722 2.122809 14 H 5.082199 4.749059 3.520538 2.187430 1.076763 15 H 6.355725 5.552292 4.045126 3.503972 2.084911 16 H 5.185260 4.152959 2.669304 2.829371 2.101763 6 7 8 9 10 6 C 0.000000 7 H 6.355726 0.000000 8 H 5.185233 1.819326 0.000000 9 H 5.082216 2.389944 3.040536 0.000000 10 H 2.894607 4.097853 3.573882 2.493686 0.000000 11 H 2.894361 4.099060 3.576513 2.491983 1.743628 12 H 3.216577 3.912391 2.411798 3.797417 3.045909 13 H 3.216308 3.911733 2.408608 3.798837 2.497400 14 H 2.063222 6.144274 4.550672 5.657059 3.798231 15 H 1.073397 7.411190 6.172941 6.144296 3.912207 16 H 1.072492 6.172972 5.282511 4.550712 2.410304 11 12 13 14 15 11 H 0.000000 12 H 2.497597 0.000000 13 H 3.045965 1.743626 0.000000 14 H 3.798036 2.492888 2.492791 0.000000 15 H 3.911974 4.098627 4.098312 2.389933 0.000000 16 H 2.410188 3.575407 3.575053 3.040535 1.819320 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 -2.611559 -0.471180 -0.000940 2 6 0 -1.865390 0.613385 0.000711 3 6 0 -0.352758 0.681537 -0.000014 4 6 0 0.352749 -0.681534 0.000773 5 6 0 1.865385 -0.613382 0.000429 6 6 0 2.611570 0.471175 -0.000739 7 1 0 -3.683082 -0.407807 -0.000526 8 1 0 -2.199996 -1.461560 -0.002857 9 1 0 -2.349257 1.575305 0.002531 10 1 0 -0.037243 1.247487 -0.872452 11 1 0 -0.036485 1.248925 0.871176 12 1 0 0.036931 -1.247592 0.873012 13 1 0 0.036771 -1.248815 -0.870614 14 1 0 2.349252 -1.575303 0.001078 15 1 0 3.683094 0.407786 -0.001038 16 1 0 2.200032 1.461567 -0.001625 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3618067 1.6762686 1.4870963 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1822053363 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) = -231.689070599 A.U. after 13 cycles Convg = 0.2065D-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 0.000006516 -0.000001600 -0.000049221 2 6 0.000035869 0.000017186 0.000062451 3 6 0.000001373 0.000001028 -0.000048709 4 6 -0.000000088 0.000001486 0.000051354 5 6 -0.000036258 0.000007579 -0.000062422 6 6 -0.000005946 0.000013486 0.000048485 7 1 -0.000013459 -0.000005779 0.000006674 8 1 0.000016703 -0.000004490 -0.000006555 9 1 -0.000014015 0.000003919 0.000007944 10 1 -0.000011441 -0.000004912 0.000017370 11 1 0.000000674 -0.000006376 0.000015618 12 1 0.000008571 -0.000001549 -0.000016574 13 1 0.000003426 0.000000467 -0.000015178 14 1 0.000014089 -0.000007791 -0.000009059 15 1 0.000012575 -0.000005151 -0.000007952 16 1 -0.000018592 -0.000007503 0.000005775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062451 RMS 0.000022378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049210 RMS 0.000013552 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.19D+00 RLast= 8.54D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00225 0.00352 0.00631 0.01562 0.01689 Eigenvalues --- 0.02857 0.02872 0.02876 0.03187 0.03845 Eigenvalues --- 0.03852 0.05322 0.05485 0.09717 0.09949 Eigenvalues --- 0.12961 0.13071 0.15209 0.16000 0.16000 Eigenvalues --- 0.16000 0.16135 0.16271 0.21991 0.22004 Eigenvalues --- 0.22091 0.25679 0.29366 0.31245 0.31890 Eigenvalues --- 0.31926 0.31931 0.32394 0.33120 0.33289 Eigenvalues --- 0.33521 0.33730 0.33835 0.34895 0.43787 Eigenvalues --- 0.57046 0.705641000.000001000.000001000.00000 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=-1.17046396D-07. Quartic linear search produced a step of 0.23111. Iteration 1 RMS(Cart)= 0.00121762 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48774 0.00005 0.00001 0.00006 0.00007 2.48781 R2 2.02842 0.00001 -0.00003 0.00002 -0.00001 2.02841 R3 2.02672 0.00002 -0.00002 0.00004 0.00002 2.02674 R4 2.86136 -0.00004 0.00002 -0.00008 -0.00006 2.86130 R5 2.03479 0.00002 -0.00002 0.00004 0.00002 2.03481 R6 2.90041 -0.00002 0.00000 -0.00007 -0.00007 2.90034 R7 2.05363 0.00001 -0.00004 0.00000 -0.00004 2.05360 R8 2.05358 0.00001 -0.00002 0.00005 0.00003 2.05360 R9 2.86137 -0.00004 0.00002 -0.00009 -0.00007 2.86130 R10 2.05360 0.00001 -0.00003 0.00002 -0.00001 2.05359 R11 2.05361 0.00001 -0.00003 0.00002 0.00000 2.05360 R12 2.48774 0.00005 0.00001 0.00005 0.00006 2.48781 R13 2.03479 0.00002 -0.00002 0.00004 0.00002 2.03481 R14 2.02843 0.00001 -0.00003 0.00001 -0.00001 2.02841 R15 2.02672 0.00002 -0.00002 0.00004 0.00003 2.02674 A1 2.11434 -0.00001 0.00001 -0.00008 -0.00007 2.11427 A2 2.14513 0.00000 0.00001 0.00001 0.00002 2.14515 A3 2.02372 0.00001 -0.00002 0.00006 0.00005 2.02376 A4 2.21844 0.00000 0.00001 -0.00002 -0.00001 2.21843 A5 2.07291 0.00000 0.00001 0.00000 0.00000 2.07291 A6 1.99183 0.00000 -0.00001 0.00002 0.00000 1.99184 A7 2.00339 -0.00001 -0.00002 -0.00004 -0.00006 2.00333 A8 1.89006 0.00000 -0.00002 -0.00001 -0.00003 1.89003 A9 1.89005 0.00001 -0.00001 0.00003 0.00002 1.89007 A10 1.90652 0.00001 0.00003 0.00009 0.00012 1.90664 A11 1.90657 0.00001 0.00002 0.00002 0.00004 1.90661 A12 1.86208 -0.00001 -0.00001 -0.00009 -0.00010 1.86199 A13 2.00339 -0.00001 -0.00002 -0.00005 -0.00007 2.00332 A14 1.90649 0.00001 0.00004 0.00009 0.00014 1.90662 A15 1.90660 0.00001 0.00000 0.00003 0.00003 1.90663 A16 1.89014 0.00000 -0.00003 -0.00005 -0.00008 1.89007 A17 1.88997 0.00001 0.00001 0.00006 0.00007 1.89004 A18 1.86208 -0.00001 -0.00001 -0.00008 -0.00009 1.86199 A19 2.21845 -0.00001 0.00001 -0.00003 -0.00002 2.21843 A20 1.99183 0.00000 -0.00001 0.00002 0.00001 1.99184 A21 2.07290 0.00001 0.00000 0.00001 0.00002 2.07292 A22 2.11434 -0.00001 0.00001 -0.00007 -0.00006 2.11428 A23 2.14514 0.00000 0.00001 0.00000 0.00001 2.14515 A24 2.02371 0.00001 -0.00002 0.00007 0.00005 2.02376 D1 -3.14125 -0.00001 0.00001 -0.00048 -0.00047 3.14146 D2 0.00003 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 D3 0.00023 0.00000 -0.00009 -0.00011 -0.00020 0.00003 D4 3.14151 0.00001 -0.00013 0.00036 0.00023 -3.14144 D5 -0.00272 0.00001 0.00065 0.00206 0.00271 -0.00001 D6 2.13240 0.00001 0.00066 0.00214 0.00280 2.13520 D7 -2.13789 0.00000 0.00064 0.00204 0.00268 -2.13521 D8 3.13917 0.00000 0.00068 0.00162 0.00230 3.14147 D9 -1.00890 0.00001 0.00069 0.00170 0.00239 -1.00651 D10 1.00400 0.00000 0.00067 0.00160 0.00227 1.00627 D11 -3.14132 0.00000 -0.00032 0.00034 0.00002 -3.14129 D12 -1.01504 0.00000 -0.00034 0.00032 -0.00002 -1.01506 D13 1.01574 0.00000 -0.00032 0.00028 -0.00004 1.01569 D14 1.01568 0.00000 -0.00030 0.00032 0.00002 1.01570 D15 -3.14123 0.00000 -0.00033 0.00029 -0.00003 -3.14126 D16 -1.11045 0.00000 -0.00031 0.00026 -0.00005 -1.11050 D17 -1.01510 0.00000 -0.00033 0.00037 0.00004 -1.01505 D18 1.11118 0.00000 -0.00035 0.00034 -0.00001 1.11117 D19 -3.14123 0.00000 -0.00033 0.00031 -0.00002 -3.14125 D20 -0.00027 0.00000 -0.00022 0.00004 -0.00018 -0.00045 D21 3.14150 0.00000 -0.00013 -0.00032 -0.00046 3.14105 D22 -2.13541 0.00000 -0.00024 -0.00001 -0.00025 -2.13566 D23 1.00636 -0.00001 -0.00015 -0.00037 -0.00052 1.00584 D24 2.13488 0.00001 -0.00022 0.00008 -0.00014 2.13474 D25 -1.00653 0.00000 -0.00013 -0.00028 -0.00041 -1.00694 D26 -3.14142 -0.00001 0.00008 -0.00036 -0.00028 3.14149 D27 -0.00002 0.00000 -0.00001 0.00012 0.00011 0.00009 D28 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 D29 3.14138 0.00001 -0.00010 0.00050 0.00040 -3.14141 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005870 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-6.667010D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009286 -0.011739 0.014670 2 6 0 0.013795 0.006168 1.331032 3 6 0 1.224321 0.000364 2.240534 4 6 0 2.575425 -0.029919 1.513077 5 6 0 3.785937 -0.036137 2.422595 6 6 0 3.790436 -0.018098 3.738954 7 1 0 -0.911238 -0.005539 -0.537383 8 1 0 0.907599 -0.033288 -0.570852 9 1 0 -0.928181 0.027352 1.852255 10 1 0 1.178675 0.881678 2.874690 11 1 0 1.152474 -0.861521 2.898524 12 1 0 2.620917 -0.911059 0.878669 13 1 0 2.647437 0.832144 0.855336 14 1 0 4.727908 -0.057976 1.901390 15 1 0 4.710946 -0.024842 4.291024 16 1 0 2.892123 0.003778 4.324466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316492 0.000000 3 C 2.535927 1.514134 0.000000 4 C 2.971637 2.568344 1.534794 0.000000 5 C 4.479040 3.927131 2.568337 1.514134 0.000000 6 C 5.307300 4.479028 2.971624 2.535926 1.316491 7 H 1.073389 2.084898 3.503922 4.044972 5.552104 8 H 1.072505 2.101811 2.829370 2.669160 4.152778 9 H 2.063272 1.076773 2.187408 3.520451 4.748919 10 H 3.216424 2.122815 1.086717 2.153117 2.800820 11 H 3.216462 2.122853 1.086720 2.153095 2.800518 12 H 2.894113 2.800540 2.153101 1.086715 2.122844 13 H 2.894599 2.800821 2.153112 1.086720 2.122827 14 H 5.082051 4.748925 3.520447 2.187409 1.076773 15 H 6.355548 5.552093 4.044960 3.503922 2.084897 16 H 5.185107 4.152761 2.669147 2.829371 2.101811 6 7 8 9 10 6 C 0.000000 7 H 6.355545 0.000000 8 H 5.185114 1.819357 0.000000 9 H 5.082031 2.389924 3.040594 0.000000 10 H 2.894451 4.098431 3.575249 2.492807 0.000000 11 H 2.894223 4.098423 3.575263 2.492769 1.743560 12 H 3.216579 3.911686 2.409783 3.797970 3.045992 13 H 3.216304 3.912231 2.410399 3.798234 2.497501 14 H 2.063271 6.144130 4.550533 5.656946 3.798331 15 H 1.073390 7.410995 6.172792 6.144108 3.912125 16 H 1.072506 6.172780 5.282409 4.550506 2.410075 11 12 13 14 15 11 H 0.000000 12 H 2.497717 0.000000 13 H 3.045987 1.743561 0.000000 14 H 3.797854 2.492613 2.492970 0.000000 15 H 3.911753 4.098508 4.098347 2.389924 0.000000 16 H 2.410069 3.575471 3.575042 3.040595 1.819355 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 -2.611487 0.471179 -0.000037 2 6 0 -1.865290 -0.613414 -0.000058 3 6 0 -0.352690 -0.681541 0.000052 4 6 0 0.352694 0.681553 0.000195 5 6 0 1.865294 0.613412 -0.000110 6 6 0 2.611479 -0.471187 0.000001 7 1 0 -3.682999 0.407729 -0.000242 8 1 0 -2.199945 1.461584 0.000036 9 1 0 -2.349153 -1.575348 -0.000278 10 1 0 -0.036886 -1.248318 0.871824 11 1 0 -0.036702 -1.248195 -0.871736 12 1 0 0.036620 1.248446 -0.871401 13 1 0 0.036981 1.248090 0.872160 14 1 0 2.349166 1.575341 -0.000545 15 1 0 3.682993 -0.407748 -0.000338 16 1 0 2.199930 -1.461589 0.000256 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3613129 1.6763969 1.4871863 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1850068331 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) = -231.689070656 A.U. after 13 cycles Convg = 0.2065D-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 0.000006094 -0.000010878 0.000000454 2 6 0.000018114 -0.000010903 0.000014682 3 6 -0.000017816 0.000003999 -0.000051802 4 6 0.000017308 0.000006535 0.000052423 5 6 -0.000018169 -0.000009749 -0.000016379 6 6 -0.000006164 -0.000014093 0.000002157 7 1 -0.000013527 0.000005180 -0.000001359 8 1 0.000006866 0.000006231 -0.000000561 9 1 -0.000010092 0.000005967 0.000000725 10 1 0.000005614 0.000010022 0.000012779 11 1 -0.000000925 -0.000009273 0.000007477 12 1 -0.000000195 -0.000011384 -0.000007450 13 1 -0.000004491 0.000008158 -0.000013156 14 1 0.000010230 0.000007774 -0.000000864 15 1 0.000013648 0.000004943 0.000000911 16 1 -0.000006494 0.000007473 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052423 RMS 0.000014182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016085 RMS 0.000006687 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 1 2 3 4 5 6 7 Trust test= 8.62D-01 RLast= 6.33D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00193 0.00378 0.00632 0.01563 0.01767 Eigenvalues --- 0.02861 0.02872 0.02882 0.03592 0.03845 Eigenvalues --- 0.03853 0.05321 0.05368 0.09718 0.10007 Eigenvalues --- 0.12933 0.13110 0.14815 0.16000 0.16000 Eigenvalues --- 0.16001 0.16138 0.16313 0.21989 0.22007 Eigenvalues --- 0.22116 0.26142 0.29567 0.31246 0.31903 Eigenvalues --- 0.31931 0.31937 0.32551 0.33119 0.33228 Eigenvalues --- 0.33521 0.33718 0.33837 0.35990 0.40527 Eigenvalues --- 0.57045 0.696531000.000001000.000001000.00000 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=-2.12557633D-08. Quartic linear search produced a step of -0.12159. Iteration 1 RMS(Cart)= 0.00021003 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48781 0.00000 -0.00001 0.00001 0.00000 2.48781 R2 2.02841 0.00001 0.00000 0.00003 0.00003 2.02844 R3 2.02674 0.00001 0.00000 0.00002 0.00001 2.02676 R4 2.86130 -0.00001 0.00001 -0.00006 -0.00005 2.86125 R5 2.03481 0.00001 0.00000 0.00003 0.00003 2.03483 R6 2.90034 0.00000 0.00001 -0.00004 -0.00003 2.90031 R7 2.05360 0.00002 0.00000 0.00004 0.00004 2.05364 R8 2.05360 0.00001 0.00000 0.00004 0.00004 2.05364 R9 2.86130 -0.00001 0.00001 -0.00006 -0.00005 2.86125 R10 2.05359 0.00001 0.00000 0.00004 0.00004 2.05363 R11 2.05360 0.00001 0.00000 0.00004 0.00004 2.05364 R12 2.48781 0.00000 -0.00001 0.00001 0.00001 2.48781 R13 2.03481 0.00001 0.00000 0.00003 0.00003 2.03483 R14 2.02841 0.00001 0.00000 0.00003 0.00003 2.02844 R15 2.02674 0.00001 0.00000 0.00002 0.00001 2.02676 A1 2.11427 -0.00001 0.00001 -0.00005 -0.00004 2.11423 A2 2.14515 0.00000 0.00000 0.00000 0.00000 2.14514 A3 2.02376 0.00001 -0.00001 0.00005 0.00005 2.02381 A4 2.21843 0.00000 0.00000 0.00001 0.00001 2.21844 A5 2.07291 -0.00001 0.00000 -0.00004 -0.00004 2.07287 A6 1.99184 0.00000 0.00000 0.00003 0.00003 1.99187 A7 2.00333 0.00001 0.00001 0.00006 0.00007 2.00339 A8 1.89003 0.00000 0.00000 0.00003 0.00003 1.89006 A9 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A10 1.90664 -0.00001 -0.00001 -0.00002 -0.00003 1.90661 A11 1.90661 0.00000 -0.00001 -0.00002 -0.00002 1.90659 A12 1.86199 0.00000 0.00001 -0.00006 -0.00005 1.86194 A13 2.00332 0.00002 0.00001 0.00007 0.00008 2.00339 A14 1.90662 0.00000 -0.00002 0.00000 -0.00002 1.90660 A15 1.90663 -0.00001 0.00000 -0.00003 -0.00004 1.90659 A16 1.89007 0.00000 0.00001 -0.00002 -0.00001 1.89006 A17 1.89004 0.00000 -0.00001 0.00004 0.00003 1.89007 A18 1.86199 0.00000 0.00001 -0.00006 -0.00005 1.86194 A19 2.21843 0.00000 0.00000 0.00001 0.00001 2.21844 A20 1.99184 0.00000 0.00000 0.00003 0.00003 1.99187 A21 2.07292 -0.00001 0.00000 -0.00004 -0.00004 2.07288 A22 2.11428 -0.00001 0.00001 -0.00005 -0.00004 2.11423 A23 2.14515 0.00000 0.00000 0.00000 -0.00001 2.14514 A24 2.02376 0.00001 -0.00001 0.00006 0.00005 2.02381 D1 3.14146 0.00001 0.00006 0.00013 0.00018 -3.14154 D2 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 D3 0.00003 0.00000 0.00002 -0.00007 -0.00005 -0.00002 D4 -3.14144 -0.00001 -0.00003 -0.00019 -0.00021 3.14153 D5 -0.00001 0.00000 -0.00033 0.00040 0.00007 0.00007 D6 2.13520 0.00000 -0.00034 0.00044 0.00010 2.13530 D7 -2.13521 0.00000 -0.00033 0.00038 0.00006 -2.13515 D8 3.14147 0.00000 -0.00028 0.00051 0.00023 -3.14149 D9 -1.00651 0.00000 -0.00029 0.00054 0.00025 -1.00626 D10 1.00627 0.00000 -0.00028 0.00049 0.00021 1.00648 D11 -3.14129 0.00000 0.00000 -0.00025 -0.00026 -3.14155 D12 -1.01506 0.00000 0.00000 -0.00023 -0.00023 -1.01529 D13 1.01569 0.00000 0.00000 -0.00033 -0.00032 1.01537 D14 1.01570 0.00000 0.00000 -0.00032 -0.00032 1.01538 D15 -3.14126 0.00000 0.00000 -0.00030 -0.00029 -3.14155 D16 -1.11050 -0.00001 0.00001 -0.00039 -0.00038 -1.11089 D17 -1.01505 0.00000 -0.00001 -0.00022 -0.00023 -1.01528 D18 1.11117 0.00000 0.00000 -0.00020 -0.00020 1.11097 D19 -3.14125 0.00000 0.00000 -0.00030 -0.00030 -3.14155 D20 -0.00045 0.00000 0.00002 0.00002 0.00004 -0.00041 D21 3.14105 0.00000 0.00006 0.00014 0.00020 3.14124 D22 -2.13566 0.00000 0.00003 -0.00001 0.00002 -2.13564 D23 1.00584 0.00000 0.00006 0.00011 0.00018 1.00602 D24 2.13474 0.00000 0.00002 0.00005 0.00007 2.13481 D25 -1.00694 0.00000 0.00005 0.00017 0.00022 -1.00672 D26 3.14149 0.00001 0.00003 0.00016 0.00019 -3.14150 D27 0.00009 0.00000 -0.00001 -0.00004 -0.00006 0.00003 D28 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D29 -3.14141 -0.00001 -0.00005 -0.00018 -0.00022 3.14155 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.175005D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0725 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5141 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0768 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5348 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5141 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0867 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0867 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.139 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.9079 -DE/DX = 0.0 ! ! A3 A(7,1,8) 115.9531 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.1067 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.7693 -DE/DX = 0.0 ! ! A6 A(3,2,9) 114.124 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.7821 -DE/DX = 0.0 ! ! A8 A(2,3,10) 108.2905 -DE/DX = 0.0 ! ! A9 A(2,3,11) 108.2933 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.2426 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.2407 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.684 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.7816 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.2415 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.242 -DE/DX = 0.0 ! ! A16 A(5,4,12) 108.2928 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.2912 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6841 -DE/DX = 0.0 ! ! A19 A(4,5,6) 127.1066 -DE/DX = 0.0 ! ! A20 A(4,5,14) 114.1241 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.7693 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.139 -DE/DX = 0.0 ! ! A23 A(5,6,16) 122.908 -DE/DX = 0.0 ! ! A24 A(15,6,16) 115.9529 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -180.0075 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -0.0005 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.0019 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 180.0089 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0004 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 122.3378 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -122.3383 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) -180.0071 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -57.6688 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 57.655 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.9827 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -58.1588 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 58.195 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.1952 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -179.9809 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -63.6271 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -58.1584 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 63.6656 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -179.9806 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -0.0259 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 179.9686 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -122.3641 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 57.6304 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 122.3118 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -57.6937 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -180.006 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.005 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.0003 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 180.0107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009286 -0.011739 0.014670 2 6 0 0.013795 0.006168 1.331032 3 6 0 1.224321 0.000364 2.240534 4 6 0 2.575425 -0.029919 1.513077 5 6 0 3.785937 -0.036137 2.422595 6 6 0 3.790436 -0.018098 3.738954 7 1 0 -0.911238 -0.005539 -0.537383 8 1 0 0.907599 -0.033288 -0.570852 9 1 0 -0.928181 0.027352 1.852255 10 1 0 1.178675 0.881678 2.874690 11 1 0 1.152474 -0.861521 2.898524 12 1 0 2.620917 -0.911059 0.878669 13 1 0 2.647437 0.832144 0.855336 14 1 0 4.727908 -0.057976 1.901390 15 1 0 4.710946 -0.024842 4.291024 16 1 0 2.892123 0.003778 4.324466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316492 0.000000 3 C 2.535927 1.514134 0.000000 4 C 2.971637 2.568344 1.534794 0.000000 5 C 4.479040 3.927131 2.568337 1.514134 0.000000 6 C 5.307300 4.479028 2.971624 2.535926 1.316491 7 H 1.073389 2.084898 3.503922 4.044972 5.552104 8 H 1.072505 2.101811 2.829370 2.669160 4.152778 9 H 2.063272 1.076773 2.187408 3.520451 4.748919 10 H 3.216424 2.122815 1.086717 2.153117 2.800820 11 H 3.216462 2.122853 1.086720 2.153095 2.800518 12 H 2.894113 2.800540 2.153101 1.086715 2.122844 13 H 2.894599 2.800821 2.153112 1.086720 2.122827 14 H 5.082051 4.748925 3.520447 2.187409 1.076773 15 H 6.355548 5.552093 4.044960 3.503922 2.084897 16 H 5.185107 4.152761 2.669147 2.829371 2.101811 6 7 8 9 10 6 C 0.000000 7 H 6.355545 0.000000 8 H 5.185114 1.819357 0.000000 9 H 5.082031 2.389924 3.040594 0.000000 10 H 2.894451 4.098431 3.575249 2.492807 0.000000 11 H 2.894223 4.098423 3.575263 2.492769 1.743560 12 H 3.216579 3.911686 2.409783 3.797970 3.045992 13 H 3.216304 3.912231 2.410399 3.798234 2.497501 14 H 2.063271 6.144130 4.550533 5.656946 3.798331 15 H 1.073390 7.410995 6.172792 6.144108 3.912125 16 H 1.072506 6.172780 5.282409 4.550506 2.410075 11 12 13 14 15 11 H 0.000000 12 H 2.497717 0.000000 13 H 3.045987 1.743561 0.000000 14 H 3.797854 2.492613 2.492970 0.000000 15 H 3.911753 4.098508 4.098347 2.389924 0.000000 16 H 2.410069 3.575471 3.575042 3.040595 1.819355 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 -2.611487 0.471179 -0.000037 2 6 0 -1.865290 -0.613414 -0.000058 3 6 0 -0.352690 -0.681541 0.000052 4 6 0 0.352694 0.681553 0.000195 5 6 0 1.865294 0.613412 -0.000110 6 6 0 2.611479 -0.471187 0.000001 7 1 0 -3.682999 0.407729 -0.000242 8 1 0 -2.199945 1.461584 0.000036 9 1 0 -2.349153 -1.575348 -0.000278 10 1 0 -0.036886 -1.248318 0.871824 11 1 0 -0.036702 -1.248195 -0.871736 12 1 0 0.036620 1.248446 -0.871401 13 1 0 0.036981 1.248090 0.872160 14 1 0 2.349166 1.575341 -0.000545 15 1 0 3.682993 -0.407748 -0.000338 16 1 0 2.199930 -1.461589 0.000256 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3613129 1.6763969 1.4871863 ********************************************************************** 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 -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15612 Alpha occ. eigenvalues -- -11.15610 -1.10122 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72463 -0.66167 -0.62848 -0.62776 Alpha occ. eigenvalues -- -0.57907 -0.57493 -0.51287 -0.49860 -0.48698 Alpha occ. eigenvalues -- -0.45705 -0.36702 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27680 0.28662 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36335 0.38519 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52208 0.52839 Alpha virt. eigenvalues -- 0.58770 0.63455 0.89157 0.89316 0.92651 Alpha virt. eigenvalues -- 0.95009 0.98935 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08906 1.09258 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19937 1.26697 1.27503 1.32669 1.34247 Alpha virt. eigenvalues -- 1.35926 1.39653 1.39912 1.43167 1.46122 Alpha virt. eigenvalues -- 1.48548 1.51031 1.51822 1.63341 1.65236 Alpha virt. eigenvalues -- 1.73447 1.75683 2.00390 2.02911 2.21540 Alpha virt. eigenvalues -- 2.71088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208941 0.547292 -0.070116 -0.005778 0.000026 -0.000006 2 C 0.547292 5.232685 0.277204 -0.068935 0.003224 0.000026 3 C -0.070116 0.277204 5.433063 0.253791 -0.068937 -0.005779 4 C -0.005778 -0.068935 0.253791 5.433061 0.277204 -0.070116 5 C 0.000026 0.003224 -0.068937 0.277204 5.232685 0.547292 6 C -0.000006 0.000026 -0.005779 -0.070116 0.547292 5.208942 7 H 0.397389 -0.051210 0.002532 0.000057 0.000000 0.000000 8 H 0.399105 -0.051207 -0.002793 0.000771 0.000024 -0.000001 9 H -0.044728 0.404358 -0.042504 0.002377 -0.000038 0.000003 10 H 0.000963 -0.048091 0.384248 -0.043986 -0.000252 0.000896 11 H 0.000963 -0.048080 0.384249 -0.043994 -0.000252 0.000899 12 H 0.000898 -0.000254 -0.043992 0.384253 -0.048083 0.000965 13 H 0.000897 -0.000250 -0.043988 0.384245 -0.048087 0.000961 14 H 0.000003 -0.000038 0.002377 -0.042504 0.404358 -0.044728 15 H 0.000000 0.000000 0.000057 0.002532 -0.051210 0.397389 16 H -0.000001 0.000024 0.000771 -0.002793 -0.051206 0.399105 7 8 9 10 11 12 1 C 0.397389 0.399105 -0.044728 0.000963 0.000963 0.000898 2 C -0.051210 -0.051207 0.404358 -0.048091 -0.048080 -0.000254 3 C 0.002532 -0.002793 -0.042504 0.384248 0.384249 -0.043992 4 C 0.000057 0.000771 0.002377 -0.043986 -0.043994 0.384253 5 C 0.000000 0.000024 -0.000038 -0.000252 -0.000252 -0.048083 6 C 0.000000 -0.000001 0.000003 0.000896 0.000899 0.000965 7 H 0.465043 -0.022286 -0.002737 -0.000051 -0.000051 -0.000017 8 H -0.022286 0.465842 0.002247 0.000052 0.000052 0.000415 9 H -0.002737 0.002247 0.462466 -0.000714 -0.000714 -0.000004 10 H -0.000051 0.000052 -0.000714 0.508619 -0.029539 0.003388 11 H -0.000051 0.000052 -0.000714 -0.029539 0.508607 -0.002964 12 H -0.000017 0.000415 -0.000004 0.003388 -0.002964 0.508615 13 H -0.000017 0.000414 -0.000004 -0.002967 0.003388 -0.029539 14 H 0.000000 0.000004 0.000000 -0.000004 -0.000004 -0.000716 15 H 0.000000 0.000000 0.000000 -0.000017 -0.000017 -0.000051 16 H 0.000000 0.000000 0.000004 0.000415 0.000414 0.000052 13 14 15 16 1 C 0.000897 0.000003 0.000000 -0.000001 2 C -0.000250 -0.000038 0.000000 0.000024 3 C -0.043988 0.002377 0.000057 0.000771 4 C 0.384245 -0.042504 0.002532 -0.002793 5 C -0.048087 0.404358 -0.051210 -0.051206 6 C 0.000961 -0.044728 0.397389 0.399105 7 H -0.000017 0.000000 0.000000 0.000000 8 H 0.000414 0.000004 0.000000 0.000000 9 H -0.000004 0.000000 0.000000 0.000004 10 H -0.002967 -0.000004 -0.000017 0.000415 11 H 0.003388 -0.000004 -0.000017 0.000414 12 H -0.029539 -0.000716 -0.000051 0.000052 13 H 0.508608 -0.000712 -0.000051 0.000052 14 H -0.000712 0.462466 -0.002737 0.002247 15 H -0.000051 -0.002737 0.465043 -0.022287 16 H 0.000052 0.002247 -0.022287 0.465842 Mulliken atomic charges: 1 1 C -0.435847 2 C -0.196748 3 C -0.460185 4 C -0.460185 5 C -0.196749 6 C -0.435846 7 H 0.211349 8 H 0.207361 9 H 0.219989 10 H 0.227039 11 H 0.227042 12 H 0.227033 13 H 0.227048 14 H 0.219989 15 H 0.211349 16 H 0.207361 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017137 2 C 0.023241 3 C -0.006103 4 C -0.006104 5 C 0.023241 6 C -0.017137 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 817.1176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3123 YY= -35.9381 ZZ= -42.4106 XY= 0.3888 XZ= -0.0004 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5747 YY= 2.9489 ZZ= -3.5236 XY= 0.3888 XZ= -0.0004 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0011 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0087 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0012 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4056 YYYY= -164.3786 ZZZZ= -56.6991 XXXY= -0.1514 XXXZ= -0.0071 YYYX= 3.2401 YYYZ= -0.0026 ZZZX= -0.0002 ZZZY= 0.0007 XXYY= -168.3101 XXZZ= -184.6183 YYZZ= -37.7089 XXYZ= -0.0029 YYXZ= -0.0003 ZZXY= 0.1446 N-N= 2.171850068331D+02 E-N=-9.725162279232D+02 KE= 2.312756391170D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.31649194 B2=1.51413357 B3=1.5347937 B4=1.51413402 B5=1.31649077 B6=1.07338949 B7=1.0725052 B8=1.07677295 B9=1.08671687 B10=1.08671978 B11=1.0867154 B12=1.0867205 B13=1.07677306 B14=1.07338983 B15=1.07250556 A1=127.10672372 A2=114.78213141 A3=114.78164247 A4=127.10664618 A5=121.13899797 A6=122.9078548 A7=118.76927938 A8=108.29049753 A9=108.29329991 A10=109.2414843 A11=109.24201831 A12=114.12405565 A13=121.13904851 A14=122.90801034 D1=-0.0004046 D2=-179.98271347 D3=-0.02593661 D4=179.99254988 D5=0.00193619 D6=-179.99307652 D7=122.33783609 D8=-122.33832126 D9=-58.15877505 D10=58.19500768 D11=179.96864404 D12=179.99402275 D13=0.00502023 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||ANTI 3||0,1|C,0.0092855599,-0.0117390166,0.0146698 098|C,0.0137946754,0.0061678972,1.3310322329|C,1.2243209802,0.00036381 66,2.2405336575|C,2.57542474,-0.0299188509,1.5130769277|C,3.7859373704 ,-0.0361373463,2.42259456|C,3.7904355674,-0.0180979273,3.7389540475|H, -0.9112384323,-0.0055391828,-0.5373828449|H,0.9075988864,-0.0332878797 ,-0.5708523644|H,-0.9281809173,0.0273515383,1.8522550552|H,1.178674618 1,0.8816784407,2.8746901788|H,1.1524736532,-0.8615214884,2.8985242048| H,2.6209166996,-0.9110589439,0.8786693404|H,2.6474371094,0.8321438235, 0.855335641|H,4.7279080241,-0.0579758831,1.9013896114|H,4.7109456326,- 0.0248423565,4.2910241985|H,2.8921227574,0.0037778539,4.3244655508||Ve rsion=IA32W-G03RevE.01|State=1-A|HF=-231.6890707|RMSD=2.065e-009|RMSF= 1.418e-005|Thermal=0.|Dipole=0.,-0.0001403,0.0000039|PG=C01 [X(C6H10)] ||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 15:12:03 2011.