Entering Link 1 = C:\G03W\l1.exe PID= 4016. 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=Gauche6.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; -------- Gauche 6 -------- 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 1.31637 B2 1.51066 B3 1.54575 B4 1.51559 B5 1.31667 B6 1.07347 B7 1.07482 B8 1.07468 B9 1.0854 B10 1.08448 B11 1.08807 B12 1.08566 B13 1.07682 B14 1.07339 B15 1.07274 A1 124.31637 A2 111.97313 A3 115.84634 A4 127.22601 A5 121.76572 A6 121.97422 A7 119.77716 A8 110.27919 A9 109.21661 A10 108.96585 A11 108.48154 A12 85.28795 A13 121.13085 A14 122.93284 D1 -33.08 D2 71.07748 D3 159.81 D4 -179.29133 D5 0.77007 D6 178.88428 D7 89.09143 D8 -153.48879 D9 -167.17125 D10 -51.54858 D11 37.09064 D12 72.7423 D13 -107.1 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 estimate D2E/DX2 ! ! R2 R(1,7) 1.0735 estimate D2E/DX2 ! ! R3 R(1,8) 1.0748 estimate D2E/DX2 ! ! R4 R(2,3) 1.5107 estimate D2E/DX2 ! ! R5 R(2,9) 1.0747 estimate D2E/DX2 ! ! R6 R(3,4) 1.5458 estimate D2E/DX2 ! ! R7 R(3,10) 1.0854 estimate D2E/DX2 ! ! R8 R(3,11) 1.0845 estimate D2E/DX2 ! ! R9 R(4,5) 1.5156 estimate D2E/DX2 ! ! R10 R(4,12) 1.0881 estimate D2E/DX2 ! ! R11 R(4,13) 1.0857 estimate D2E/DX2 ! ! R12 R(5,6) 1.3167 estimate D2E/DX2 ! ! R13 R(5,14) 1.0768 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.7657 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.9742 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.26 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.3164 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7772 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.8978 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.9731 estimate D2E/DX2 ! ! A8 A(2,3,10) 110.2792 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.2166 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4804 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.6683 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.0865 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.8463 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.9658 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.4815 estimate D2E/DX2 ! ! A16 A(5,4,12) 107.83 estimate D2E/DX2 ! ! A17 A(5,4,13) 108.7837 estimate D2E/DX2 ! ! A18 A(12,4,13) 106.5498 estimate D2E/DX2 ! ! A19 A(4,5,6) 127.226 estimate D2E/DX2 ! ! A20 A(4,5,14) 85.2879 estimate D2E/DX2 ! ! A21 A(6,5,14) 118.5964 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.1309 estimate D2E/DX2 ! ! A23 A(5,6,16) 122.9328 estimate D2E/DX2 ! ! A24 A(15,6,16) 115.9361 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.2913 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -0.4071 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 0.7701 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 179.6543 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -33.08 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 89.0914 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -153.4888 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 147.9965 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -89.8321 estimate D2E/DX2 ! ! D10 D(9,2,3,11) 27.5877 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 71.0775 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -167.1713 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -51.5486 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -51.5491 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 70.2021 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -174.1752 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -168.1951 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -46.4438 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 69.1788 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 159.81 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 37.0906 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 37.4553 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -85.264 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -77.7236 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 159.557 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 72.7423 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -107.1 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 180.0 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 0.1577 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 1.316371 3 6 0 1.247710 0.000000 2.168024 4 6 0 2.402557 -0.782400 1.502045 5 6 0 3.032612 -0.126044 0.289917 6 6 0 4.220224 -0.372706 -0.222289 7 1 0 -0.912605 0.011288 -0.565127 8 1 0 0.911671 -0.012254 -0.569156 9 1 0 -0.932603 0.018163 1.850086 10 1 0 1.567525 1.017995 2.366774 11 1 0 1.025911 -0.457108 3.126119 12 1 0 3.187595 -0.947933 2.237038 13 1 0 2.034293 -1.763031 1.216722 14 1 0 2.882877 0.797598 0.822834 15 1 0 4.414500 -1.280445 -0.761218 16 1 0 5.047055 0.304559 -0.130495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316371 0.000000 3 C 2.501422 1.510660 0.000000 4 C 2.939484 2.533555 1.545752 0.000000 5 C 3.049045 3.204096 2.594041 1.515595 0.000000 6 C 4.242478 4.507403 3.832538 2.538719 1.316670 7 H 1.073473 2.091174 3.483849 3.986657 4.039146 8 H 1.074818 2.094399 2.757758 2.665659 2.291145 9 H 2.071930 1.074677 2.203448 3.447510 4.263550 10 H 3.015804 2.144014 1.085402 2.164823 2.787228 11 H 3.321756 2.129936 1.084476 2.153738 3.490057 12 H 4.007952 3.450647 2.160207 1.088072 2.119151 13 H 2.954156 2.693800 2.152200 1.085663 2.129633 14 H 3.102289 3.031620 2.262624 1.785617 1.076817 15 H 4.659056 5.044177 4.499839 3.068928 2.084979 16 H 5.057920 5.259177 4.450952 3.292422 2.102414 6 7 8 9 10 6 C 0.000000 7 H 5.158578 0.000000 8 H 3.346157 1.824432 0.000000 9 H 5.567688 2.415305 3.042204 0.000000 10 H 3.959055 3.969956 3.179819 2.741765 0.000000 11 H 4.628456 4.195537 3.723709 2.385355 1.745245 12 H 2.728644 5.058050 3.732299 4.249601 2.550751 13 H 2.963453 3.873938 2.741325 3.517993 3.045423 14 H 2.061648 4.117087 2.545418 4.027487 2.040215 15 H 1.073394 5.484986 3.730282 6.090714 4.813774 16 H 1.072737 5.982680 4.170635 6.305636 4.341944 11 12 13 14 15 11 H 0.000000 12 H 2.388358 0.000000 13 H 2.523503 1.742279 0.000000 14 H 3.213679 2.267091 2.726181 0.000000 15 H 5.222241 3.256592 3.132175 3.028754 0.000000 16 H 5.230227 3.260604 3.894440 2.415697 1.819388 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 1.568516 1.312685 0.053761 2 6 0 1.905674 0.043103 -0.031788 3 6 0 0.923606 -1.087288 -0.231424 4 6 0 -0.432509 -0.803075 0.453795 5 6 0 -1.286390 0.270401 -0.190848 6 6 0 -2.583508 0.447551 -0.050415 7 1 0 2.302703 2.084781 0.184834 8 1 0 0.544616 1.634697 -0.002533 9 1 0 2.941196 -0.238999 0.023372 10 1 0 0.764029 -1.264389 -1.290323 11 1 0 1.338729 -1.998512 0.185029 12 1 0 -1.015200 -1.721618 0.479315 13 1 0 -0.244935 -0.527037 1.486889 14 1 0 -0.917713 -0.121393 -1.123645 15 1 0 -2.995051 0.835576 0.861859 16 1 0 -3.290707 0.216644 -0.823277 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9010841 2.1531232 1.7615730 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 221.2553201385 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) = -231.593840821 A.U. after 13 cycles Convg = 0.4643D-08 -V/T = 2.0007 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 -- -11.17663 -11.17178 -11.17013 -11.16849 -11.16392 Alpha occ. eigenvalues -- -11.15051 -1.10967 -1.05107 -0.97689 -0.88033 Alpha occ. eigenvalues -- -0.76367 -0.74301 -0.65807 -0.64506 -0.60412 Alpha occ. eigenvalues -- -0.59076 -0.55331 -0.53427 -0.49976 -0.47958 Alpha occ. eigenvalues -- -0.43450 -0.35837 -0.33122 Alpha virt. eigenvalues -- 0.12554 0.19047 0.27357 0.28885 0.31815 Alpha virt. eigenvalues -- 0.33056 0.34440 0.35874 0.37422 0.37729 Alpha virt. eigenvalues -- 0.39744 0.41950 0.44730 0.49771 0.50946 Alpha virt. eigenvalues -- 0.58718 0.61205 0.84123 0.92988 0.93887 Alpha virt. eigenvalues -- 0.95501 0.99048 1.01360 1.03018 1.05941 Alpha virt. eigenvalues -- 1.09316 1.10492 1.11577 1.13134 1.14685 Alpha virt. eigenvalues -- 1.18643 1.22720 1.27867 1.30992 1.34086 Alpha virt. eigenvalues -- 1.34959 1.36532 1.36761 1.38901 1.42753 Alpha virt. eigenvalues -- 1.45318 1.47941 1.56439 1.58442 1.66693 Alpha virt. eigenvalues -- 1.77817 1.85714 2.02220 2.17752 2.31724 Alpha virt. eigenvalues -- 2.54930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239068 0.539464 -0.078637 -0.008173 -0.009395 -0.000272 2 C 0.539464 5.285250 0.257669 -0.084967 0.004745 -0.000097 3 C -0.078637 0.257669 5.470523 0.268702 -0.074434 0.003603 4 C -0.008173 -0.084967 0.268702 5.588441 0.211931 -0.079433 5 C -0.009395 0.004745 -0.074434 0.211931 5.426180 0.547098 6 C -0.000272 -0.000097 0.003603 -0.079433 0.547098 5.203435 7 H 0.395706 -0.050562 0.002538 0.000058 0.000104 0.000003 8 H 0.391284 -0.050807 -0.002065 -0.001967 0.002552 0.000471 9 H -0.042130 0.406225 -0.038821 0.002202 -0.000078 0.000000 10 H -0.000884 -0.046312 0.377356 -0.045394 -0.003204 0.000017 11 H 0.002606 -0.045412 0.390798 -0.036952 0.003383 -0.000042 12 H -0.000017 0.004014 -0.049625 0.406186 -0.052754 -0.013133 13 H 0.002967 -0.001136 -0.042978 0.355567 -0.055083 0.002819 14 H 0.000769 -0.000575 -0.012741 -0.150109 0.389834 -0.052250 15 H 0.000016 0.000001 -0.000024 -0.003421 -0.061663 0.387691 16 H -0.000008 0.000002 -0.000100 0.005474 -0.051328 0.389216 7 8 9 10 11 12 1 C 0.395706 0.391284 -0.042130 -0.000884 0.002606 -0.000017 2 C -0.050562 -0.050807 0.406225 -0.046312 -0.045412 0.004014 3 C 0.002538 -0.002065 -0.038821 0.377356 0.390798 -0.049625 4 C 0.000058 -0.001967 0.002202 -0.045394 -0.036952 0.406186 5 C 0.000104 0.002552 -0.000078 -0.003204 0.003383 -0.052754 6 C 0.000003 0.000471 0.000000 0.000017 -0.000042 -0.013133 7 H 0.465517 -0.019807 -0.002495 -0.000061 -0.000047 0.000001 8 H -0.019807 0.435662 0.002073 0.000246 -0.000014 0.000145 9 H -0.002495 0.002073 0.453672 0.000949 -0.002178 -0.000031 10 H -0.000061 0.000246 0.000949 0.507053 -0.026021 -0.000264 11 H -0.000047 -0.000014 -0.002178 -0.026021 0.493978 -0.002311 12 H 0.000001 0.000145 -0.000031 -0.000264 -0.002311 0.492431 13 H -0.000051 -0.000161 0.000045 0.003443 -0.001149 -0.024533 14 H -0.000017 -0.001192 -0.000025 0.009576 0.000211 -0.000011 15 H 0.000000 -0.000021 0.000000 0.000003 0.000000 -0.000008 16 H 0.000000 0.000006 0.000000 -0.000015 0.000001 0.000129 13 14 15 16 1 C 0.002967 0.000769 0.000016 -0.000008 2 C -0.001136 -0.000575 0.000001 0.000002 3 C -0.042978 -0.012741 -0.000024 -0.000100 4 C 0.355567 -0.150109 -0.003421 0.005474 5 C -0.055083 0.389834 -0.061663 -0.051328 6 C 0.002819 -0.052250 0.387691 0.389216 7 H -0.000051 -0.000017 0.000000 0.000000 8 H -0.000161 -0.001192 -0.000021 0.000006 9 H 0.000045 -0.000025 0.000000 0.000000 10 H 0.003443 0.009576 0.000003 -0.000015 11 H -0.001149 0.000211 0.000000 0.000001 12 H -0.024533 -0.000011 -0.000008 0.000129 13 H 0.528896 0.010291 0.001470 -0.000179 14 H 0.010291 0.601560 0.004180 -0.007070 15 H 0.001470 0.004180 0.491754 -0.028395 16 H -0.000179 -0.007070 -0.028395 0.470972 Mulliken atomic charges: 1 1 C -0.432364 2 C -0.217502 3 C -0.471765 4 C -0.428148 5 C -0.277888 6 C -0.389126 7 H 0.209113 8 H 0.243596 9 H 0.220588 10 H 0.223509 11 H 0.223148 12 H 0.239782 13 H 0.219774 14 H 0.207569 15 H 0.208417 16 H 0.221295 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020345 2 C 0.003086 3 C -0.025107 4 C 0.031408 5 C -0.070319 6 C 0.040586 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): = 726.4186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3299 Y= -1.0862 Z= 0.0454 Tot= 1.1361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9431 YY= -38.5231 ZZ= -40.8003 XY= -0.0537 XZ= 0.0162 YZ= 1.0545 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4790 YY= -0.1009 ZZ= -2.3781 XY= -0.0537 XZ= 0.0162 YZ= 1.0545 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5683 YYY= -2.1382 ZZZ= -0.0711 XYY= 4.2221 XXY= -0.5295 XXZ= 0.5533 XZZ= -3.9402 YZZ= -2.0395 YYZ= 1.7196 XYZ= -1.1985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -634.6757 YYYY= -225.2081 ZZZZ= -80.6185 XXXY= -2.8080 XXXZ= 7.1607 YYYX= 9.1030 YYYZ= 0.8289 ZZZX= -1.3284 ZZZY= 3.0660 XXYY= -151.4299 XXZZ= -132.4354 YYZZ= -54.8917 XXYZ= 6.2046 YYXZ= -0.5163 ZZXY= -3.0567 N-N= 2.212553201385D+02 E-N=-9.806946084227D+02 KE= 2.314265148731D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002100476 -0.000585142 -0.002472694 2 6 -0.002658980 0.004091168 -0.001842930 3 6 0.003693734 -0.007401547 -0.008139695 4 6 -0.041392656 -0.079387976 -0.010914561 5 6 0.024786778 0.049414816 0.090062781 6 6 -0.000921027 -0.012630316 -0.029063049 7 1 -0.000713710 0.000009711 0.000743805 8 1 -0.004062446 -0.000232045 0.000115747 9 1 -0.001117713 0.000824403 -0.000172785 10 1 -0.000353983 0.002416692 0.001259465 11 1 0.001494681 -0.000676637 -0.000530991 12 1 0.000090215 0.006219330 -0.005971264 13 1 -0.004826249 -0.006739530 0.012487330 14 1 0.026682193 0.041896761 -0.038095354 15 1 0.007866008 -0.010476650 0.013639221 16 1 -0.006466369 0.013256962 -0.021105027 ------------------------------------------------------------------- Cartesian Forces: Max 0.090062781 RMS 0.023160905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064153831 RMS 0.016327146 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00560 0.00625 0.01698 0.03191 Eigenvalues --- 0.03191 0.03195 0.03195 0.03549 0.03696 Eigenvalues --- 0.04105 0.05282 0.05404 0.09217 0.09835 Eigenvalues --- 0.12646 0.12757 0.13153 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.22000 Eigenvalues --- 0.22008 0.23327 0.28015 0.30795 0.31284 Eigenvalues --- 0.35036 0.35319 0.35349 0.35459 0.36382 Eigenvalues --- 0.36628 0.36645 0.36795 0.36804 0.36886 Eigenvalues --- 0.62768 0.628441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.06037933D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.06237916 RMS(Int)= 0.00322369 Iteration 2 RMS(Cart)= 0.00289922 RMS(Int)= 0.00140021 Iteration 3 RMS(Cart)= 0.00001344 RMS(Int)= 0.00140018 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00140018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48758 0.00161 0.00000 0.00094 0.00094 2.48852 R2 2.02857 0.00022 0.00000 0.00020 0.00020 2.02876 R3 2.03111 -0.00350 0.00000 -0.00320 -0.00320 2.02791 R4 2.85473 0.01084 0.00000 0.01121 0.01121 2.86595 R5 2.03084 0.00090 0.00000 0.00082 0.00082 2.03166 R6 2.92105 -0.00120 0.00000 -0.00135 -0.00135 2.91970 R7 2.05111 0.00239 0.00000 0.00225 0.00225 2.05336 R8 2.04936 -0.00049 0.00000 -0.00046 -0.00046 2.04890 R9 2.86406 0.04453 0.00000 0.04661 0.04661 2.91067 R10 2.05616 -0.00491 0.00000 -0.00465 -0.00465 2.05151 R11 2.05161 0.00444 0.00000 0.00418 0.00418 2.05578 R12 2.48815 0.01649 0.00000 0.00958 0.00958 2.49772 R13 2.03489 0.01337 0.00000 0.01228 0.01228 2.04717 R14 2.02842 0.00344 0.00000 0.00312 0.00312 2.03155 R15 2.02718 0.00158 0.00000 0.00143 0.00143 2.02861 A1 2.12521 -0.00275 0.00000 -0.00458 -0.00458 2.12063 A2 2.12885 0.00346 0.00000 0.00576 0.00576 2.13461 A3 2.02912 -0.00071 0.00000 -0.00118 -0.00118 2.02794 A4 2.16973 0.01508 0.00000 0.02025 0.02025 2.18998 A5 2.09051 -0.00824 0.00000 -0.01130 -0.01130 2.07921 A6 2.02280 -0.00683 0.00000 -0.00895 -0.00895 2.01385 A7 1.95430 0.02234 0.00000 0.03121 0.03122 1.98552 A8 1.92474 -0.00644 0.00000 -0.00675 -0.00683 1.91791 A9 1.90619 -0.00670 0.00000 -0.00926 -0.00921 1.89698 A10 1.91079 -0.00549 0.00000 -0.00555 -0.00561 1.90519 A11 1.89662 -0.00741 0.00000 -0.01098 -0.01095 1.88567 A12 1.86901 0.00281 0.00000 -0.00015 -0.00025 1.86876 A13 2.02190 -0.00534 0.00000 -0.00712 -0.00717 2.01473 A14 1.90181 0.00536 0.00000 0.00461 0.00448 1.90629 A15 1.89336 -0.00761 0.00000 -0.01233 -0.01234 1.88102 A16 1.88199 -0.00687 0.00000 -0.01715 -0.01715 1.86483 A17 1.89863 0.01560 0.00000 0.03354 0.03360 1.93224 A18 1.85964 -0.00077 0.00000 -0.00104 -0.00095 1.85869 A19 2.22051 0.02622 0.00000 0.04642 0.04553 2.26605 A20 1.48856 0.06415 0.00000 0.14067 0.13988 1.62844 A21 2.06990 -0.04534 0.00000 -0.06610 -0.07289 1.99701 A22 2.11413 0.00390 0.00000 0.00650 0.00645 2.12058 A23 2.14558 -0.00311 0.00000 -0.00517 -0.00522 2.14036 A24 2.02347 -0.00078 0.00000 -0.00129 -0.00134 2.02212 D1 -3.12922 -0.00005 0.00000 -0.00014 -0.00014 -3.12936 D2 -0.00710 0.00005 0.00000 0.00015 0.00015 -0.00696 D3 0.01344 0.00020 0.00000 0.00070 0.00070 0.01414 D4 3.13556 0.00029 0.00000 0.00098 0.00098 3.13654 D5 -0.57735 -0.00047 0.00000 -0.00050 -0.00052 -0.57787 D6 1.55494 0.00336 0.00000 0.00915 0.00914 1.56408 D7 -2.67888 -0.00099 0.00000 -0.00051 -0.00048 -2.67937 D8 2.58303 -0.00053 0.00000 -0.00074 -0.00075 2.58227 D9 -1.56787 0.00330 0.00000 0.00891 0.00890 -1.55897 D10 0.48150 -0.00105 0.00000 -0.00075 -0.00072 0.48078 D11 1.24054 0.00808 0.00000 0.02429 0.02432 1.26485 D12 -2.91769 -0.00052 0.00000 0.00033 0.00035 -2.91734 D13 -0.89969 -0.00268 0.00000 -0.00511 -0.00507 -0.90476 D14 -0.89970 0.00500 0.00000 0.01564 0.01564 -0.88406 D15 1.22526 -0.00360 0.00000 -0.00832 -0.00833 1.21693 D16 -3.03993 -0.00576 0.00000 -0.01376 -0.01375 -3.05368 D17 -2.93556 0.00888 0.00000 0.02511 0.02508 -2.91048 D18 -0.81060 0.00028 0.00000 0.00115 0.00111 -0.80949 D19 1.20740 -0.00188 0.00000 -0.00429 -0.00431 1.20309 D20 2.78921 0.00496 0.00000 0.03068 0.03375 2.82296 D21 0.64735 -0.00018 0.00000 -0.02008 -0.02307 0.62429 D22 0.65372 0.00697 0.00000 0.04287 0.04580 0.69952 D23 -1.48814 0.00182 0.00000 -0.00789 -0.01101 -1.49915 D24 -1.35653 0.00346 0.00000 0.03586 0.03894 -1.31759 D25 2.78480 -0.00169 0.00000 -0.01490 -0.01787 2.76692 D26 1.26959 -0.05261 0.00000 -0.14638 -0.14360 1.12600 D27 -1.86925 -0.05843 0.00000 -0.16620 -0.16342 -2.03267 D28 3.14159 0.02057 0.00000 0.03728 0.03450 -3.10709 D29 0.00275 0.01475 0.00000 0.01746 0.01468 0.01743 Item Value Threshold Converged? Maximum Force 0.064154 0.000450 NO RMS Force 0.016327 0.000300 NO Maximum Displacement 0.179294 0.001800 NO RMS Displacement 0.062166 0.001200 NO Predicted change in Energy=-3.384480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050419 0.013572 -0.004793 2 6 0 -0.018785 0.005483 1.311669 3 6 0 1.236821 -0.023293 2.161776 4 6 0 2.401442 -0.814454 1.525483 5 6 0 3.087437 -0.132510 0.326835 6 6 0 4.269389 -0.365188 -0.217078 7 1 0 -0.978526 0.045527 -0.543460 8 1 0 0.842073 -0.012884 -0.600069 9 1 0 -0.944384 0.038047 1.857626 10 1 0 1.566179 0.991213 2.369097 11 1 0 1.000435 -0.482308 3.115185 12 1 0 3.169831 -0.983049 2.273619 13 1 0 2.022759 -1.795025 1.245219 14 1 0 2.975247 0.859709 0.746935 15 1 0 4.493221 -1.301774 -0.695026 16 1 0 5.056604 0.364617 -0.225374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316866 0.000000 3 C 2.520390 1.516594 0.000000 4 C 3.006492 2.564277 1.545040 0.000000 5 C 3.158712 3.261527 2.608393 1.540258 0.000000 6 C 4.341574 4.567592 3.869406 2.593758 1.321737 7 H 1.073576 2.089069 3.497256 4.055154 4.161870 8 H 1.073124 2.096701 2.789933 2.755380 2.432103 9 H 2.066004 1.075110 2.203163 3.468664 4.316016 10 H 3.033896 2.145211 1.086592 2.160969 2.783490 11 H 3.329332 2.128243 1.084233 2.144830 3.500405 12 H 4.068713 3.474164 2.161057 1.085612 2.126070 13 H 3.021857 2.722893 2.144017 1.087873 2.177367 14 H 3.230433 3.164310 2.409064 1.933445 1.083314 15 H 4.780295 5.108223 4.516632 3.089284 2.094661 16 H 5.123824 5.315172 4.521029 3.391989 2.104683 6 7 8 9 10 6 C 0.000000 7 H 5.274070 0.000000 8 H 3.466597 1.822415 0.000000 9 H 5.625870 2.401340 3.038797 0.000000 10 H 3.979380 3.981562 3.216907 2.733689 0.000000 11 H 4.669448 4.192920 3.748140 2.373720 1.745846 12 H 2.791836 5.118864 3.823319 4.259396 2.545296 13 H 3.038106 3.949015 2.824028 3.541064 3.038864 14 H 2.025956 4.237963 2.669507 4.155992 2.152714 15 H 1.075048 5.637216 3.873130 6.154567 4.818113 16 H 1.073496 6.051924 4.247962 6.360613 4.393970 11 12 13 14 15 11 H 0.000000 12 H 2.380180 0.000000 13 H 2.503027 1.741461 0.000000 14 H 3.362960 2.400914 2.864111 0.000000 15 H 5.233429 3.265853 3.179784 3.009236 0.000000 16 H 5.322511 3.408971 4.003862 2.350010 1.820668 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 1.635955 1.314330 0.074929 2 6 0 1.924859 0.035134 -0.044771 3 6 0 0.916621 -1.079928 -0.245151 4 6 0 -0.435876 -0.830233 0.458804 5 6 0 -1.326640 0.249628 -0.183717 6 6 0 -2.621698 0.472991 -0.042564 7 1 0 2.404022 2.053229 0.204036 8 1 0 0.626982 1.679040 0.051372 9 1 0 2.954368 -0.273561 -0.018685 10 1 0 0.742960 -1.234922 -1.306518 11 1 0 1.334260 -2.000525 0.146822 12 1 0 -1.011431 -1.750702 0.463967 13 1 0 -0.229189 -0.589329 1.499339 14 1 0 -1.024279 -0.011139 -1.190765 15 1 0 -3.040774 0.770398 0.901710 16 1 0 -3.316241 0.385977 -0.856463 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7947958 2.0757868 1.7084796 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 219.0523536318 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) = -231.624460757 A.U. after 12 cycles Convg = 0.7512D-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 -0.000343852 -0.000968012 -0.000601045 2 6 -0.000171519 0.002362054 -0.001327500 3 6 0.003721977 -0.002660272 -0.007534127 4 6 -0.027976784 -0.054202981 -0.024196509 5 6 0.025825573 0.049429600 0.082425856 6 6 -0.008563457 -0.020066208 -0.023432899 7 1 -0.000458879 0.000091712 0.000594433 8 1 -0.001396967 -0.000335734 0.000065370 9 1 -0.000628368 0.000850506 0.000418153 10 1 -0.000964790 0.001389509 0.001253812 11 1 0.000932477 -0.000194849 0.000130547 12 1 0.000776070 0.005382769 -0.003486113 13 1 -0.001072101 -0.002389029 0.006139834 14 1 0.010928952 0.019220467 -0.025295122 15 1 0.007846281 -0.007002592 0.012885682 16 1 -0.008454612 0.009093060 -0.018040371 ------------------------------------------------------------------- Cartesian Forces: Max 0.082425856 RMS 0.018986024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041189850 RMS 0.009774090 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= 9.05D-01 RLast= 2.99D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.738 Quartic linear search produced a step of 1.41733. Iteration 1 RMS(Cart)= 0.08284479 RMS(Int)= 0.00716279 Iteration 2 RMS(Cart)= 0.00535521 RMS(Int)= 0.00456042 Iteration 3 RMS(Cart)= 0.00013054 RMS(Int)= 0.00456000 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00456000 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00456000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48852 -0.00001 0.00133 0.00000 0.00133 2.48984 R2 2.02876 0.00010 0.00028 0.00000 0.00028 2.02904 R3 2.02791 -0.00119 -0.00454 0.00000 -0.00454 2.02338 R4 2.86595 0.00300 0.01589 0.00000 0.01589 2.88184 R5 2.03166 0.00078 0.00116 0.00000 0.00116 2.03283 R6 2.91970 -0.00313 -0.00191 0.00000 -0.00191 2.91780 R7 2.05336 0.00124 0.00319 0.00000 0.00319 2.05655 R8 2.04890 -0.00001 -0.00065 0.00000 -0.00065 2.04825 R9 2.91067 0.01251 0.06606 0.00000 0.06606 2.97672 R10 2.05151 -0.00269 -0.00659 0.00000 -0.00659 2.04492 R11 2.05578 0.00094 0.00592 0.00000 0.00592 2.06170 R12 2.49772 0.00673 0.01357 0.00000 0.01357 2.51129 R13 2.04717 0.00666 0.01740 0.00000 0.01740 2.06457 R14 2.03155 0.00201 0.00443 0.00000 0.00443 2.03597 R15 2.02861 0.00012 0.00203 0.00000 0.00203 2.03065 A1 2.12063 -0.00149 -0.00649 0.00000 -0.00649 2.11414 A2 2.13461 0.00147 0.00816 0.00000 0.00816 2.14277 A3 2.02794 0.00002 -0.00167 0.00000 -0.00167 2.02627 A4 2.18998 0.00561 0.02870 0.00000 0.02870 2.21868 A5 2.07921 -0.00276 -0.01601 0.00000 -0.01601 2.06320 A6 2.01385 -0.00285 -0.01268 0.00000 -0.01268 2.00117 A7 1.98552 0.00821 0.04425 0.00000 0.04427 2.02979 A8 1.91791 -0.00279 -0.00967 0.00000 -0.00992 1.90799 A9 1.89698 -0.00226 -0.01305 0.00000 -0.01288 1.88410 A10 1.90519 -0.00155 -0.00795 0.00000 -0.00816 1.89702 A11 1.88567 -0.00264 -0.01552 0.00000 -0.01543 1.87024 A12 1.86876 0.00064 -0.00035 0.00000 -0.00069 1.86808 A13 2.01473 -0.00853 -0.01017 0.00000 -0.01035 2.00438 A14 1.90629 0.00427 0.00635 0.00000 0.00589 1.91218 A15 1.88102 -0.00122 -0.01749 0.00000 -0.01754 1.86347 A16 1.86483 -0.00281 -0.02431 0.00000 -0.02432 1.84051 A17 1.93224 0.00945 0.04763 0.00000 0.04785 1.98009 A18 1.85869 -0.00060 -0.00135 0.00000 -0.00103 1.85766 A19 2.26605 0.01213 0.06454 0.00000 0.05703 2.32308 A20 1.62844 0.03934 0.19826 0.00000 0.19516 1.82359 A21 1.99701 -0.02518 -0.10331 0.00000 -0.12251 1.87450 A22 2.12058 0.00444 0.00914 0.00000 0.00896 2.12955 A23 2.14036 -0.00442 -0.00740 0.00000 -0.00758 2.13278 A24 2.02212 -0.00008 -0.00190 0.00000 -0.00208 2.02004 D1 -3.12936 -0.00003 -0.00020 0.00000 -0.00020 -3.12956 D2 -0.00696 0.00017 0.00021 0.00000 0.00021 -0.00675 D3 0.01414 0.00023 0.00099 0.00000 0.00099 0.01512 D4 3.13654 0.00043 0.00139 0.00000 0.00139 3.13793 D5 -0.57787 0.00044 -0.00073 0.00000 -0.00077 -0.57864 D6 1.56408 0.00216 0.01295 0.00000 0.01290 1.57698 D7 -2.67937 0.00006 -0.00068 0.00000 -0.00060 -2.67996 D8 2.58227 0.00025 -0.00107 0.00000 -0.00111 2.58116 D9 -1.55897 0.00197 0.01261 0.00000 0.01257 -1.54640 D10 0.48078 -0.00013 -0.00102 0.00000 -0.00094 0.47984 D11 1.26485 0.00447 0.03446 0.00000 0.03454 1.29939 D12 -2.91734 -0.00178 0.00049 0.00000 0.00055 -2.91679 D13 -0.90476 -0.00093 -0.00719 0.00000 -0.00705 -0.91181 D14 -0.88406 0.00350 0.02217 0.00000 0.02216 -0.86190 D15 1.21693 -0.00276 -0.01180 0.00000 -0.01182 1.20511 D16 -3.05368 -0.00190 -0.01948 0.00000 -0.01942 -3.07310 D17 -2.91048 0.00500 0.03554 0.00000 0.03542 -2.87506 D18 -0.80949 -0.00125 0.00157 0.00000 0.00143 -0.80806 D19 1.20309 -0.00039 -0.00611 0.00000 -0.00616 1.19692 D20 2.82296 0.00801 0.04783 0.00000 0.05739 2.88035 D21 0.62429 -0.00543 -0.03269 0.00000 -0.04195 0.58234 D22 0.69952 0.01016 0.06491 0.00000 0.07398 0.77349 D23 -1.49915 -0.00329 -0.01561 0.00000 -0.02536 -1.52451 D24 -1.31759 0.00758 0.05519 0.00000 0.06479 -1.25280 D25 2.76692 -0.00587 -0.02533 0.00000 -0.03455 2.73238 D26 1.12600 -0.03674 -0.20352 0.00000 -0.19296 0.93304 D27 -2.03267 -0.04119 -0.23162 0.00000 -0.22105 -2.25372 D28 -3.10709 0.00840 0.04890 0.00000 0.03833 -3.06876 D29 0.01743 0.00396 0.02080 0.00000 0.01024 0.02767 Item Value Threshold Converged? Maximum Force 0.041190 0.000450 NO RMS Force 0.009774 0.000300 NO Maximum Displacement 0.258438 0.001800 NO RMS Displacement 0.084561 0.001200 NO Predicted change in Energy=-2.020556D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122065 0.032911 -0.010525 2 6 0 -0.044611 0.012227 1.304602 3 6 0 1.222203 -0.054497 2.150988 4 6 0 2.400446 -0.856207 1.556820 5 6 0 3.163415 -0.137832 0.380762 6 6 0 4.336805 -0.352097 -0.205131 7 1 0 -1.070765 0.092181 -0.509863 8 1 0 0.741042 -0.010292 -0.642689 9 1 0 -0.959145 0.062773 1.868744 10 1 0 1.562790 0.955734 2.369580 11 1 0 0.967195 -0.515508 3.098224 12 1 0 3.145767 -1.026194 2.322716 13 1 0 2.008193 -1.837205 1.284656 14 1 0 3.112006 0.924554 0.630355 15 1 0 4.606620 -1.314017 -0.608471 16 1 0 5.059428 0.431151 -0.343125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317568 0.000000 3 C 2.546927 1.525004 0.000000 4 C 3.100027 2.606932 1.544031 0.000000 5 C 3.313101 3.341769 2.628488 1.575213 0.000000 6 C 4.479691 4.648530 3.916709 2.666099 1.328919 7 H 1.073723 2.086065 3.515586 4.149690 4.332943 8 H 1.070725 2.099928 2.835155 2.882193 2.632795 9 H 2.057486 1.075725 2.202656 3.496952 4.387463 10 H 3.058634 2.146653 1.088277 2.155314 2.777280 11 H 3.339397 2.125873 1.083889 2.132185 3.514345 12 H 4.152643 3.506192 2.161893 1.082125 2.135575 13 H 3.116541 2.763114 2.132219 1.091005 2.244867 14 H 3.415403 3.354278 2.615764 2.129734 1.092522 15 H 4.953001 5.201222 4.544808 3.124944 2.108278 16 H 5.207407 5.379750 4.602255 3.512444 2.107752 6 7 8 9 10 6 C 0.000000 7 H 5.434340 0.000000 8 H 3.638379 1.819556 0.000000 9 H 5.702645 2.381406 3.033689 0.000000 10 H 4.004338 3.996564 3.268370 2.721832 0.000000 11 H 4.721560 4.188180 3.781642 2.357289 1.746484 12 H 2.874542 5.201288 3.950745 4.271093 2.536937 13 H 3.138064 4.052507 2.942438 3.571578 3.029183 14 H 1.956530 4.414580 2.848869 4.341722 2.329367 15 H 1.077392 5.849770 4.079652 6.245789 4.825501 16 H 1.074571 6.141821 4.351215 6.422716 4.456505 11 12 13 14 15 11 H 0.000000 12 H 2.368204 0.000000 13 H 2.473780 1.740511 0.000000 14 H 3.572726 2.582759 3.045296 0.000000 15 H 5.255722 3.287672 3.257219 2.963066 0.000000 16 H 5.430048 3.590635 4.135836 2.232389 1.822376 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 -1.731656 1.313377 -0.105427 2 6 0 -1.950700 0.024968 0.061927 3 6 0 -0.906117 -1.067458 0.264635 4 6 0 0.441897 -0.868158 -0.461431 5 6 0 1.383297 0.220962 0.178005 6 6 0 2.672702 0.506603 0.030121 7 1 0 -2.545032 2.003175 -0.229849 8 1 0 -0.748058 1.735786 -0.128988 9 1 0 -2.969538 -0.319879 0.077252 10 1 0 -0.714338 -1.189201 1.328941 11 1 0 -1.325934 -2.001251 -0.091176 12 1 0 1.007740 -1.790159 -0.434393 13 1 0 0.209455 -0.679268 -1.510518 14 1 0 1.183124 0.159650 1.250281 15 1 0 3.110503 0.686497 -0.937733 16 1 0 3.335544 0.612889 0.869196 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6634450 1.9759033 1.6380104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2199222008 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) = -231.645661332 A.U. after 13 cycles Convg = 0.9377D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354434 -0.001324656 0.001748482 2 6 0.002735634 -0.000139743 -0.000881076 3 6 0.002929921 0.003667133 -0.005177514 4 6 -0.012460645 -0.025892447 -0.036672672 5 6 0.028972768 0.048288705 0.061792252 6 6 -0.015773175 -0.032115762 -0.016221952 7 1 -0.000201169 0.000213525 0.000429922 8 1 0.001627616 -0.000535219 -0.000433478 9 1 0.000159157 0.000842663 0.001297890 10 1 -0.001948491 0.000075427 0.001298852 11 1 0.000109282 0.000430483 0.000970513 12 1 0.001183151 0.004388248 0.000124364 13 1 0.004352996 0.002366554 -0.001863723 14 1 -0.011232096 -0.001489557 -0.004633419 15 1 0.007608883 -0.002995971 0.011265612 16 1 -0.009418267 0.004220618 -0.013044053 ------------------------------------------------------------------- Cartesian Forces: Max 0.061792252 RMS 0.015443877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023148936 RMS 0.006274357 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00230 0.00562 0.00625 0.01692 0.02586 Eigenvalues --- 0.03147 0.03195 0.03195 0.03216 0.03694 Eigenvalues --- 0.03825 0.05345 0.05367 0.09646 0.09863 Eigenvalues --- 0.13105 0.13193 0.15676 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.17034 0.21817 0.22011 Eigenvalues --- 0.22353 0.25000 0.28014 0.31244 0.34418 Eigenvalues --- 0.35053 0.35347 0.35451 0.35588 0.36556 Eigenvalues --- 0.36643 0.36782 0.36795 0.36800 0.37048 Eigenvalues --- 0.62666 0.628651000.000001000.000001000.00000 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=-3.39481503D-02. Quartic linear search produced a step of 0.46159. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.06240718 RMS(Int)= 0.01619933 Iteration 2 RMS(Cart)= 0.02056681 RMS(Int)= 0.00274241 Iteration 3 RMS(Cart)= 0.00062262 RMS(Int)= 0.00267768 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00267768 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00267768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48984 -0.00193 0.00061 -0.00248 -0.00187 2.48798 R2 2.02904 -0.00001 0.00013 -0.00008 0.00005 2.02909 R3 2.02338 0.00159 -0.00209 0.00403 0.00194 2.02531 R4 2.88184 -0.00596 0.00734 -0.01648 -0.00914 2.87270 R5 2.03283 0.00058 0.00054 0.00081 0.00134 2.03417 R6 2.91780 -0.00377 -0.00088 -0.00815 -0.00903 2.90877 R7 2.05655 -0.00028 0.00147 -0.00131 0.00016 2.05670 R8 2.04825 0.00064 -0.00030 0.00139 0.00109 2.04935 R9 2.97672 -0.02190 0.03049 -0.06263 -0.03214 2.94458 R10 2.04492 0.00021 -0.00304 0.00201 -0.00103 2.04389 R11 2.06170 -0.00323 0.00273 -0.00761 -0.00488 2.05683 R12 2.51129 -0.00261 0.00626 -0.00585 0.00041 2.51171 R13 2.06457 -0.00198 0.00803 -0.00791 0.00012 2.06469 R14 2.03597 0.00036 0.00204 -0.00036 0.00169 2.03766 R15 2.03065 -0.00158 0.00094 -0.00340 -0.00246 2.02818 A1 2.11414 -0.00022 -0.00300 0.00066 -0.00234 2.11180 A2 2.14277 -0.00053 0.00377 -0.00390 -0.00013 2.14264 A3 2.02627 0.00075 -0.00077 0.00323 0.00246 2.02874 A4 2.21868 -0.00396 0.01325 -0.01805 -0.00480 2.21388 A5 2.06320 0.00318 -0.00739 0.01412 0.00673 2.06993 A6 2.00117 0.00079 -0.00585 0.00396 -0.00189 1.99928 A7 2.02979 -0.00709 0.02043 -0.03107 -0.01061 2.01917 A8 1.90799 0.00120 -0.00458 0.00184 -0.00279 1.90520 A9 1.88410 0.00219 -0.00595 0.00988 0.00400 1.88810 A10 1.89702 0.00310 -0.00377 0.01171 0.00786 1.90488 A11 1.87024 0.00255 -0.00712 0.01362 0.00653 1.87677 A12 1.86808 -0.00166 -0.00032 -0.00420 -0.00463 1.86345 A13 2.00438 -0.00959 -0.00478 -0.02811 -0.03305 1.97132 A14 1.91218 0.00169 0.00272 -0.00068 0.00138 1.91356 A15 1.86347 0.00629 -0.00810 0.03180 0.02372 1.88719 A16 1.84051 0.00158 -0.01123 0.00086 -0.01066 1.82985 A17 1.98009 0.00066 0.02209 -0.01379 0.00861 1.98870 A18 1.85766 -0.00013 -0.00048 0.01207 0.01156 1.86922 A19 2.32308 -0.00889 0.02632 -0.01884 -0.00234 2.32073 A20 1.82359 0.00790 0.09008 0.01541 0.09644 1.92003 A21 1.87450 0.00971 -0.05655 0.11299 0.04307 1.91757 A22 2.12955 0.00516 0.00414 0.01753 0.02150 2.15105 A23 2.13278 -0.00550 -0.00350 -0.01930 -0.02296 2.10982 A24 2.02004 0.00026 -0.00096 0.00118 0.00005 2.02010 D1 -3.12956 0.00008 -0.00009 0.00063 0.00054 -3.12902 D2 -0.00675 0.00028 0.00010 0.00347 0.00357 -0.00318 D3 0.01512 0.00028 0.00046 0.00249 0.00294 0.01806 D4 3.13793 0.00048 0.00064 0.00532 0.00597 -3.13928 D5 -0.57864 0.00115 -0.00035 0.02042 0.02004 -0.55860 D6 1.57698 0.00101 0.00596 0.01444 0.02040 1.59738 D7 -2.67996 0.00088 -0.00027 0.01587 0.01561 -2.66435 D8 2.58116 0.00093 -0.00051 0.01757 0.01703 2.59820 D9 -1.54640 0.00079 0.00580 0.01159 0.01739 -1.52901 D10 0.47984 0.00066 -0.00043 0.01301 0.01260 0.49245 D11 1.29939 0.00032 0.01594 -0.00349 0.01238 1.31177 D12 -2.91679 -0.00271 0.00025 -0.02128 -0.02103 -2.93782 D13 -0.91181 0.00132 -0.00325 0.00942 0.00632 -0.90549 D14 -0.86190 0.00140 0.01023 0.00737 0.01752 -0.84437 D15 1.20511 -0.00163 -0.00546 -0.01042 -0.01588 1.18923 D16 -3.07310 0.00240 -0.00897 0.02028 0.01146 -3.06164 D17 -2.87506 0.00045 0.01635 -0.00069 0.01552 -2.85954 D18 -0.80806 -0.00258 0.00066 -0.01848 -0.01789 -0.82594 D19 1.19692 0.00145 -0.00285 0.01222 0.00946 1.20638 D20 2.88035 0.00929 0.02649 0.11113 0.14159 3.02194 D21 0.58234 -0.00949 -0.01936 -0.09369 -0.11665 0.46570 D22 0.77349 0.01178 0.03415 0.12815 0.16580 0.93930 D23 -1.52451 -0.00701 -0.01171 -0.07667 -0.09243 -1.61694 D24 -1.25280 0.01061 0.02991 0.12021 0.15399 -1.09881 D25 2.73238 -0.00817 -0.01595 -0.08460 -0.10424 2.62813 D26 0.93304 -0.02095 -0.08907 -0.20004 -0.28582 0.64722 D27 -2.25372 -0.02315 -0.10204 -0.21649 -0.31523 -2.56895 D28 -3.06876 -0.00270 0.01769 -0.02476 -0.01037 -3.07913 D29 0.02767 -0.00489 0.00473 -0.04122 -0.03978 -0.01212 Item Value Threshold Converged? Maximum Force 0.023149 0.000450 NO RMS Force 0.006274 0.000300 NO Maximum Displacement 0.357603 0.001800 NO RMS Displacement 0.078443 0.001200 NO Predicted change in Energy=-1.942186D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050147 0.040699 -0.021828 2 6 0 -0.014437 0.016925 1.294054 3 6 0 1.224045 -0.073947 2.170875 4 6 0 2.400580 -0.873647 1.583041 5 6 0 3.164202 -0.099315 0.467110 6 6 0 4.280143 -0.351678 -0.209346 7 1 0 -0.982681 0.118526 -0.548381 8 1 0 0.832164 -0.020190 -0.627192 9 1 0 -0.942389 0.080279 1.835907 10 1 0 1.562655 0.930925 2.416036 11 1 0 0.942833 -0.546128 3.105772 12 1 0 3.139733 -1.051385 2.352375 13 1 0 2.025715 -1.845923 1.268676 14 1 0 3.057630 0.977367 0.619245 15 1 0 4.568305 -1.341210 -0.526341 16 1 0 4.920974 0.446385 -0.532360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316581 0.000000 3 C 2.538631 1.520167 0.000000 4 C 3.068826 2.590162 1.539255 0.000000 5 C 3.254335 3.286501 2.582182 1.558207 0.000000 6 C 4.352072 4.565030 3.883597 2.649124 1.329137 7 H 1.073748 2.083839 3.507283 4.119930 4.274963 8 H 1.071749 2.099833 2.825887 2.841382 2.577239 9 H 2.061272 1.076436 2.197595 3.485594 4.332430 10 H 3.055619 2.140433 1.088361 2.156962 2.724823 11 H 3.333505 2.125021 1.084467 2.133309 3.478025 12 H 4.123690 3.494298 2.158284 1.081578 2.112169 13 H 3.087709 2.762800 2.143953 1.088425 2.233674 14 H 3.308564 3.288679 2.621994 2.187892 1.092588 15 H 4.847092 5.114674 4.479398 3.060578 2.121498 16 H 5.013708 5.280010 4.609285 3.545390 2.093556 6 7 8 9 10 6 C 0.000000 7 H 5.294653 0.000000 8 H 3.488989 1.821844 0.000000 9 H 5.625344 2.384935 3.037432 0.000000 10 H 3.990294 3.990801 3.271005 2.708393 0.000000 11 H 4.708021 4.183563 3.771456 2.357754 1.744019 12 H 2.890076 5.174685 3.907180 4.267450 2.533927 13 H 3.082169 4.026313 2.890014 3.583524 3.040024 14 H 1.986823 4.292443 2.738873 4.276118 2.337855 15 H 1.078284 5.739752 3.964090 6.161866 4.780598 16 H 1.073269 5.912773 4.116437 6.334173 4.495122 11 12 13 14 15 11 H 0.000000 12 H 2.376818 0.000000 13 H 2.497403 1.745488 0.000000 14 H 3.602252 2.669516 3.075318 0.000000 15 H 5.193116 3.226735 3.153028 2.995047 0.000000 16 H 5.481486 3.706458 4.108641 2.253927 1.822061 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 -1.652080 1.332580 -0.126965 2 6 0 -1.921577 0.057425 0.059409 3 6 0 -0.918115 -1.065702 0.265698 4 6 0 0.429713 -0.897652 -0.458473 5 6 0 1.359497 0.150190 0.223829 6 6 0 2.620216 0.515205 0.014168 7 1 0 -2.439599 2.051643 -0.252253 8 1 0 -0.651314 1.713941 -0.167936 9 1 0 -2.951984 -0.252754 0.087048 10 1 0 -0.737307 -1.191880 1.331492 11 1 0 -1.365681 -1.988359 -0.087088 12 1 0 0.982418 -1.826462 -0.417975 13 1 0 0.226977 -0.691392 -1.507771 14 1 0 1.124398 0.221542 1.288435 15 1 0 3.061721 0.579016 -0.967513 16 1 0 3.244448 0.832425 0.827564 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5140046 2.0558160 1.6865193 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 217.5076572470 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) = -231.665700195 A.U. after 12 cycles Convg = 0.4953D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314692 -0.001525331 0.000116220 2 6 0.000950951 -0.000008611 0.000382943 3 6 0.000639179 0.000582091 -0.000306958 4 6 -0.001722426 -0.009072523 -0.029947190 5 6 0.027319017 0.034191969 0.034599865 6 6 -0.018954783 -0.023216003 -0.008127181 7 1 -0.000029261 0.000146750 0.000052624 8 1 0.000596946 -0.000371011 -0.000009212 9 1 0.000150748 0.001196655 0.000211259 10 1 -0.000870777 -0.000518755 0.000947927 11 1 -0.000626854 0.000537149 0.000704216 12 1 -0.000096854 0.001433748 0.002948063 13 1 0.003557072 0.002404445 -0.002913066 14 1 -0.009920735 -0.006868881 -0.000216921 15 1 0.004764080 -0.000098339 0.009393750 16 1 -0.006070996 0.001186646 -0.007836337 ------------------------------------------------------------------- Cartesian Forces: Max 0.034599865 RMS 0.010667709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018740246 RMS 0.005200537 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.03D+00 RLast= 5.54D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.600 Quartic linear search produced a step of 1.08362. Iteration 1 RMS(Cart)= 0.06776093 RMS(Int)= 0.01976472 Iteration 2 RMS(Cart)= 0.02431111 RMS(Int)= 0.00418081 Iteration 3 RMS(Cart)= 0.00084734 RMS(Int)= 0.00410139 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00410139 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00410139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48798 -0.00022 -0.00202 0.00000 -0.00202 2.48596 R2 2.02909 0.00001 0.00005 0.00000 0.00005 2.02914 R3 2.02531 0.00052 0.00210 0.00000 0.00210 2.02741 R4 2.87270 -0.00208 -0.00991 0.00000 -0.00991 2.86279 R5 2.03417 0.00005 0.00146 0.00000 0.00146 2.03562 R6 2.90877 -0.00004 -0.00978 0.00000 -0.00978 2.89899 R7 2.05670 -0.00054 0.00017 0.00000 0.00017 2.05687 R8 2.04935 0.00054 0.00118 0.00000 0.00118 2.05053 R9 2.94458 -0.01874 -0.03482 0.00000 -0.03482 2.90976 R10 2.04389 0.00180 -0.00112 0.00000 -0.00112 2.04277 R11 2.05683 -0.00253 -0.00528 0.00000 -0.00528 2.05154 R12 2.51171 -0.00947 0.00045 0.00000 0.00045 2.51215 R13 2.06469 -0.00583 0.00014 0.00000 0.00014 2.06483 R14 2.03766 -0.00140 0.00183 0.00000 0.00183 2.03949 R15 2.02818 -0.00038 -0.00267 0.00000 -0.00267 2.02552 A1 2.11180 0.00015 -0.00254 0.00000 -0.00254 2.10926 A2 2.14264 -0.00043 -0.00014 0.00000 -0.00014 2.14250 A3 2.02874 0.00028 0.00267 0.00000 0.00267 2.03141 A4 2.21388 -0.00187 -0.00520 0.00000 -0.00521 2.20867 A5 2.06993 0.00116 0.00730 0.00000 0.00729 2.07722 A6 1.99928 0.00072 -0.00205 0.00000 -0.00205 1.99723 A7 2.01917 -0.00394 -0.01150 0.00000 -0.01147 2.00770 A8 1.90520 0.00132 -0.00302 0.00000 -0.00298 1.90221 A9 1.88810 0.00046 0.00434 0.00000 0.00440 1.89250 A10 1.90488 0.00082 0.00851 0.00000 0.00845 1.91333 A11 1.87677 0.00260 0.00707 0.00000 0.00707 1.88384 A12 1.86345 -0.00110 -0.00502 0.00000 -0.00508 1.85837 A13 1.97132 -0.00123 -0.03582 0.00000 -0.03606 1.93526 A14 1.91356 -0.00155 0.00150 0.00000 0.00030 1.91387 A15 1.88719 0.00336 0.02571 0.00000 0.02576 1.91295 A16 1.82985 0.00197 -0.01156 0.00000 -0.01221 1.81763 A17 1.98870 -0.00308 0.00933 0.00000 0.00989 1.99859 A18 1.86922 0.00048 0.01253 0.00000 0.01230 1.88152 A19 2.32073 -0.01783 -0.00254 0.00000 -0.02100 2.29973 A20 1.92003 0.00444 0.10451 0.00000 0.08649 2.00653 A21 1.91757 0.01609 0.04668 0.00000 0.02681 1.94438 A22 2.15105 0.00091 0.02330 0.00000 0.02304 2.17410 A23 2.10982 -0.00179 -0.02488 0.00000 -0.02514 2.08468 A24 2.02010 0.00090 0.00006 0.00000 -0.00020 2.01990 D1 -3.12902 0.00003 0.00058 0.00000 0.00058 -3.12845 D2 -0.00318 0.00022 0.00387 0.00000 0.00388 0.00070 D3 0.01806 0.00018 0.00318 0.00000 0.00318 0.02124 D4 -3.13928 0.00037 0.00647 0.00000 0.00648 -3.13280 D5 -0.55860 0.00174 0.02172 0.00000 0.02168 -0.53692 D6 1.59738 0.00100 0.02210 0.00000 0.02213 1.61951 D7 -2.66435 0.00066 0.01692 0.00000 0.01691 -2.64744 D8 2.59820 0.00156 0.01846 0.00000 0.01843 2.61663 D9 -1.52901 0.00082 0.01884 0.00000 0.01889 -1.51012 D10 0.49245 0.00047 0.01366 0.00000 0.01366 0.50611 D11 1.31177 -0.00100 0.01341 0.00000 0.01318 1.32495 D12 -2.93782 -0.00031 -0.02278 0.00000 -0.02281 -2.96062 D13 -0.90549 0.00132 0.00684 0.00000 0.00708 -0.89842 D14 -0.84437 -0.00052 0.01899 0.00000 0.01881 -0.82557 D15 1.18923 0.00017 -0.01721 0.00000 -0.01718 1.17204 D16 -3.06164 0.00179 0.01242 0.00000 0.01270 -3.04894 D17 -2.85954 -0.00104 0.01682 0.00000 0.01656 -2.84299 D18 -0.82594 -0.00035 -0.01938 0.00000 -0.01943 -0.84537 D19 1.20638 0.00127 0.01025 0.00000 0.01045 1.21683 D20 3.02194 0.00671 0.15343 0.00000 0.15679 -3.10446 D21 0.46570 -0.00622 -0.12640 0.00000 -0.12909 0.33661 D22 0.93930 0.00801 0.17967 0.00000 0.18227 1.12157 D23 -1.61694 -0.00492 -0.10016 0.00000 -0.10361 -1.72055 D24 -1.09881 0.00779 0.16687 0.00000 0.16998 -0.92883 D25 2.62813 -0.00514 -0.11296 0.00000 -0.11590 2.51224 D26 0.64722 -0.01394 -0.30972 0.00000 -0.30718 0.34003 D27 -2.56895 -0.01370 -0.34159 0.00000 -0.33903 -2.90798 D28 -3.07913 -0.00380 -0.01124 0.00000 -0.01380 -3.09293 D29 -0.01212 -0.00356 -0.04311 0.00000 -0.04564 -0.05776 Item Value Threshold Converged? Maximum Force 0.018740 0.000450 NO RMS Force 0.005201 0.000300 NO Maximum Displacement 0.371575 0.001800 NO RMS Displacement 0.087366 0.001200 NO Predicted change in Energy=-1.221243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032635 0.049273 -0.035165 2 6 0 0.022635 0.023580 1.280057 3 6 0 1.228769 -0.092913 2.189271 4 6 0 2.404093 -0.890345 1.609517 5 6 0 3.167418 -0.059415 0.561753 6 6 0 4.209523 -0.350017 -0.210776 7 1 0 -0.880890 0.146988 -0.590970 8 1 0 0.934546 -0.031769 -0.610504 9 1 0 -0.919181 0.101584 1.797039 10 1 0 1.564067 0.905895 2.462552 11 1 0 0.918905 -0.576203 3.110054 12 1 0 3.135345 -1.075087 2.383903 13 1 0 2.050191 -1.851991 1.250936 14 1 0 3.001466 1.019082 0.618405 15 1 0 4.535458 -1.351101 -0.448223 16 1 0 4.724345 0.440122 -0.720206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315511 0.000000 3 C 2.529638 1.514925 0.000000 4 C 3.035074 2.571992 1.534079 0.000000 5 C 3.192960 3.226841 2.531461 1.539779 0.000000 6 C 4.199604 4.460066 3.835521 2.620115 1.329374 7 H 1.073776 2.081424 3.498278 4.087703 4.214282 8 H 1.072859 2.099730 2.815855 2.797358 2.522036 9 H 2.065348 1.077206 2.192114 3.473217 4.272252 10 H 3.052487 2.133726 1.088451 2.158655 2.667507 11 H 3.327025 2.124130 1.085093 2.134497 3.437545 12 H 4.091807 3.480590 2.153504 1.080986 2.086348 13 H 3.056043 2.762173 2.156284 1.085629 2.221823 14 H 3.190869 3.209710 2.616602 2.232727 1.092659 15 H 4.733612 5.024169 4.412891 2.998218 2.135425 16 H 4.757540 5.126464 4.579108 3.547016 2.077734 6 7 8 9 10 6 C 0.000000 7 H 5.128730 0.000000 8 H 3.314595 1.824320 0.000000 9 H 5.526199 2.388747 3.041439 0.000000 10 H 3.965153 3.984689 3.274016 2.693760 0.000000 11 H 4.680517 4.178497 3.760213 2.358381 1.741295 12 H 2.900335 5.145238 3.859857 4.262410 2.529702 13 H 3.009193 3.997471 2.832460 3.596089 3.051273 14 H 2.005337 4.158825 2.624245 4.195527 2.340898 15 H 1.079251 5.621519 3.838429 6.074914 4.732421 16 H 1.071858 5.614382 3.820640 6.188741 4.509351 11 12 13 14 15 11 H 0.000000 12 H 2.385118 0.000000 13 H 2.522650 1.750643 0.000000 14 H 3.618053 2.742344 3.089997 0.000000 15 H 5.132374 3.171347 3.051981 3.018044 0.000000 16 H 5.494104 3.802140 4.036122 2.257296 1.821574 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 -1.562452 1.351044 -0.145651 2 6 0 -1.885999 0.091778 0.054687 3 6 0 -0.928429 -1.063756 0.261565 4 6 0 0.420037 -0.925929 -0.456795 5 6 0 1.333132 0.073523 0.276875 6 6 0 2.552599 0.525621 0.001663 7 1 0 -2.320528 2.101248 -0.270187 8 1 0 -0.545145 1.687199 -0.201450 9 1 0 -2.927554 -0.180511 0.092042 10 1 0 -0.762025 -1.199127 1.328669 11 1 0 -1.404795 -1.971831 -0.093261 12 1 0 0.957431 -1.862399 -0.404228 13 1 0 0.252749 -0.697603 -1.504875 14 1 0 1.059940 0.270598 1.316314 15 1 0 3.016733 0.481677 -0.971698 16 1 0 3.099875 1.057070 0.754610 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3537182 2.1593031 1.7471443 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 219.1171271059 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) = -231.677738967 A.U. after 11 cycles Convg = 0.8360D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000765374 -0.001726305 -0.001887365 2 6 -0.001165866 0.000192214 0.001637626 3 6 -0.002574973 -0.002851827 0.005119250 4 6 0.008469871 0.006925590 -0.018189619 5 6 0.023007989 0.019075284 0.003678463 6 6 -0.019269577 -0.014576896 -0.001777880 7 1 0.000133642 0.000060349 -0.000307989 8 1 -0.000686167 -0.000177251 0.000444137 9 1 0.000224600 0.001590411 -0.000936974 10 1 0.000283240 -0.001164055 0.000637758 11 1 -0.001424340 0.000604875 0.000380126 12 1 -0.001547935 -0.002139103 0.006048871 13 1 0.002808518 0.002695503 -0.004142583 14 1 -0.008589730 -0.010500401 0.004732507 15 1 0.001004293 0.001973239 0.006949705 16 1 0.000091808 0.000018374 -0.002386031 ------------------------------------------------------------------- Cartesian Forces: Max 0.023007989 RMS 0.006991573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020342538 RMS 0.004889332 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- 0.00230 0.00559 0.00620 0.01703 0.01919 Eigenvalues --- 0.02872 0.03195 0.03195 0.03380 0.03790 Eigenvalues --- 0.04222 0.05327 0.05635 0.09109 0.09715 Eigenvalues --- 0.12817 0.13143 0.15442 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16578 0.21705 0.21998 Eigenvalues --- 0.23517 0.24505 0.28204 0.31303 0.34553 Eigenvalues --- 0.35072 0.35347 0.35452 0.35577 0.36613 Eigenvalues --- 0.36645 0.36758 0.36795 0.36838 0.37037 Eigenvalues --- 0.62793 0.629021000.000001000.000001000.00000 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=-1.11933349D-02. Quartic linear search produced a step of 0.61527. Iteration 1 RMS(Cart)= 0.08654405 RMS(Int)= 0.02165628 Iteration 2 RMS(Cart)= 0.02655604 RMS(Int)= 0.00358512 Iteration 3 RMS(Cart)= 0.00101069 RMS(Int)= 0.00352393 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00352393 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00352393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48596 0.00170 -0.00124 0.00434 0.00309 2.48905 R2 2.02914 0.00005 0.00003 0.00019 0.00022 2.02936 R3 2.02741 -0.00080 0.00129 -0.00421 -0.00292 2.02449 R4 2.86279 0.00242 -0.00609 0.01589 0.00979 2.87258 R5 2.03562 -0.00053 0.00090 -0.00225 -0.00135 2.03427 R6 2.89899 0.00470 -0.00602 0.02438 0.01836 2.91735 R7 2.05687 -0.00082 0.00011 -0.00249 -0.00238 2.05449 R8 2.05053 0.00046 0.00073 0.00099 0.00172 2.05225 R9 2.90976 -0.01164 -0.02143 -0.02030 -0.04173 2.86804 R10 2.04277 0.00365 -0.00069 0.01241 0.01172 2.05449 R11 2.05154 -0.00193 -0.00325 -0.00376 -0.00701 2.04453 R12 2.51215 -0.01311 0.00028 -0.02360 -0.02333 2.48882 R13 2.06483 -0.00881 0.00008 -0.02661 -0.02653 2.03830 R14 2.03949 -0.00306 0.00112 -0.01025 -0.00912 2.03036 R15 2.02552 0.00119 -0.00164 0.00550 0.00385 2.02937 A1 2.10926 0.00046 -0.00156 0.00336 0.00180 2.11105 A2 2.14250 -0.00025 -0.00009 -0.00037 -0.00046 2.14204 A3 2.03141 -0.00021 0.00164 -0.00302 -0.00138 2.03002 A4 2.20867 0.00093 -0.00320 0.01178 0.00857 2.21724 A5 2.07722 -0.00127 0.00449 -0.01442 -0.00994 2.06728 A6 1.99723 0.00034 -0.00126 0.00270 0.00143 1.99866 A7 2.00770 0.00013 -0.00706 0.01464 0.00755 2.01525 A8 1.90221 0.00131 -0.00184 0.01031 0.00851 1.91072 A9 1.89250 -0.00174 0.00270 -0.01683 -0.01424 1.87826 A10 1.91333 -0.00181 0.00520 -0.02196 -0.01673 1.89660 A11 1.88384 0.00245 0.00435 0.01868 0.02307 1.90691 A12 1.85837 -0.00038 -0.00313 -0.00634 -0.00938 1.84898 A13 1.93526 0.00898 -0.02219 0.06717 0.04460 1.97986 A14 1.91387 -0.00491 0.00019 -0.02280 -0.02454 1.88933 A15 1.91295 -0.00019 0.01585 -0.02244 -0.00627 1.90668 A16 1.81763 0.00230 -0.00751 0.05461 0.04687 1.86450 A17 1.99859 -0.00776 0.00608 -0.06509 -0.05829 1.94029 A18 1.88152 0.00133 0.00757 -0.00991 -0.00205 1.87948 A19 2.29973 -0.01884 -0.01292 -0.06934 -0.09855 2.20118 A20 2.00653 -0.00093 0.05322 -0.02090 0.01603 2.02256 A21 1.94438 0.02034 0.01650 0.11487 0.11505 2.05944 A22 2.17410 -0.00380 0.01418 -0.03530 -0.02227 2.15182 A23 2.08468 0.00305 -0.01547 0.03580 0.01918 2.10386 A24 2.01990 0.00104 -0.00012 0.00877 0.00750 2.02740 D1 -3.12845 -0.00004 0.00035 -0.00332 -0.00295 -3.13140 D2 0.00070 0.00016 0.00239 0.00338 0.00575 0.00645 D3 0.02124 0.00010 0.00195 0.00011 0.00208 0.02332 D4 -3.13280 0.00030 0.00399 0.00681 0.01079 -3.12202 D5 -0.53692 0.00240 0.01334 0.08682 0.10011 -0.43681 D6 1.61951 0.00113 0.01362 0.07656 0.09021 1.70972 D7 -2.64744 0.00044 0.01040 0.06546 0.07591 -2.57153 D8 2.61663 0.00222 0.01134 0.08050 0.09177 2.70840 D9 -1.51012 0.00095 0.01162 0.07024 0.08186 -1.42826 D10 0.50611 0.00026 0.00841 0.05913 0.06757 0.57368 D11 1.32495 -0.00230 0.00811 -0.00825 -0.00010 1.32485 D12 -2.96062 0.00271 -0.01403 0.08262 0.06828 -2.89234 D13 -0.89842 0.00130 0.00435 0.04362 0.04807 -0.85035 D14 -0.82557 -0.00269 0.01157 -0.01523 -0.00357 -0.82914 D15 1.17204 0.00232 -0.01057 0.07564 0.06481 1.23686 D16 -3.04894 0.00091 0.00781 0.03664 0.04460 -3.00434 D17 -2.84299 -0.00263 0.01019 -0.00635 0.00400 -2.83898 D18 -0.84537 0.00238 -0.01196 0.08452 0.07239 -0.77299 D19 1.21683 0.00096 0.00643 0.04552 0.05217 1.26901 D20 -3.10446 0.00376 0.09647 0.14382 0.23971 -2.86475 D21 0.33661 -0.00272 -0.07942 0.01246 -0.06446 0.27215 D22 1.12157 0.00386 0.11215 0.10709 0.21660 1.33816 D23 -1.72055 -0.00262 -0.06375 -0.02427 -0.08758 -1.80813 D24 -0.92883 0.00481 0.10458 0.11784 0.22101 -0.70782 D25 2.51224 -0.00167 -0.07131 -0.01352 -0.08316 2.42908 D26 0.34003 -0.00704 -0.18900 -0.13448 -0.32572 0.01431 D27 -2.90798 -0.00353 -0.20860 -0.02473 -0.23555 3.13965 D28 -3.09293 -0.00326 -0.00849 -0.02331 -0.02957 -3.12250 D29 -0.05776 0.00024 -0.02808 0.08645 0.06060 0.00284 Item Value Threshold Converged? Maximum Force 0.020343 0.000450 NO RMS Force 0.004889 0.000300 NO Maximum Displacement 0.274328 0.001800 NO RMS Displacement 0.095755 0.001200 NO Predicted change in Energy=-8.823636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049749 0.033313 -0.046549 2 6 0 0.030469 0.018469 1.270374 3 6 0 1.224325 -0.112657 2.202167 4 6 0 2.458674 -0.820975 1.603859 5 6 0 3.246238 0.048846 0.641276 6 6 0 4.148078 -0.369245 -0.222697 7 1 0 -0.857469 0.140562 -0.611078 8 1 0 0.952558 -0.070767 -0.613840 9 1 0 -0.918409 0.110448 1.770379 10 1 0 1.523184 0.873309 2.549353 11 1 0 0.894518 -0.652391 3.084956 12 1 0 3.131538 -1.078283 2.418123 13 1 0 2.146646 -1.742961 1.131492 14 1 0 3.032190 1.105363 0.678425 15 1 0 4.414551 -1.403097 -0.343224 16 1 0 4.652482 0.327748 -0.865374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317147 0.000000 3 C 2.541192 1.520106 0.000000 4 C 3.042461 2.590764 1.543796 0.000000 5 C 3.269692 3.276867 2.559414 1.517699 0.000000 6 C 4.121818 4.397077 3.807116 2.528725 1.317028 7 H 1.073891 2.084035 3.508893 4.102109 4.291529 8 H 1.071314 2.099636 2.829400 2.783771 2.617364 9 H 2.060219 1.076491 2.197163 3.507131 4.315432 10 H 3.100856 2.143534 1.087191 2.153995 2.699891 11 H 3.315139 2.118807 1.086003 2.160706 3.463220 12 H 4.099716 3.483794 2.148612 1.087189 2.107311 13 H 2.989967 2.756833 2.157525 1.081920 2.158700 14 H 3.251128 3.246856 2.659650 2.212719 1.078623 15 H 4.604648 4.883106 4.280396 2.820541 2.107684 16 H 4.684263 5.100988 4.621258 3.497065 2.079736 6 7 8 9 10 6 C 0.000000 7 H 5.046409 0.000000 8 H 3.233177 1.822324 0.000000 9 H 5.465505 2.382426 3.036091 0.000000 10 H 4.014756 4.024022 3.350027 2.673974 0.000000 11 H 4.648267 4.166401 3.744695 2.365744 1.734893 12 H 2.917193 5.154980 3.867278 4.270214 2.532338 13 H 2.779686 3.950812 2.695972 3.638388 3.040379 14 H 2.057109 4.209883 2.716267 4.217754 2.414812 15 H 1.074423 5.499893 3.719373 5.932840 4.680707 16 H 1.073898 5.518992 3.729816 6.166785 4.663743 11 12 13 14 15 11 H 0.000000 12 H 2.372827 0.000000 13 H 2.563822 1.751350 0.000000 14 H 3.667524 2.793695 3.017020 0.000000 15 H 4.970573 3.062133 2.726479 3.040898 0.000000 16 H 5.539681 3.882208 3.815039 2.369250 1.823479 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 -1.556070 1.357205 -0.128983 2 6 0 -1.882997 0.093539 0.047490 3 6 0 -0.934864 -1.084279 0.204056 4 6 0 0.462596 -0.899703 -0.425500 5 6 0 1.375222 0.002698 0.384560 6 6 0 2.487877 0.564707 -0.040539 7 1 0 -2.310969 2.115619 -0.219410 8 1 0 -0.539666 1.687769 -0.202240 9 1 0 -2.927123 -0.164413 0.093264 10 1 0 -0.813357 -1.313963 1.259738 11 1 0 -1.414460 -1.953148 -0.236916 12 1 0 0.945046 -1.872736 -0.474773 13 1 0 0.352175 -0.535908 -1.438422 14 1 0 1.066924 0.194723 1.400191 15 1 0 2.864542 0.445258 -1.039659 16 1 0 3.066301 1.191794 0.611721 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2761974 2.1900619 1.7615857 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 219.5117337264 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) = -231.686136690 A.U. after 12 cycles Convg = 0.9525D-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 0.000118409 -0.002261734 0.000697155 2 6 0.000997039 0.001068584 -0.000140708 3 6 -0.001775825 -0.001492435 -0.000607199 4 6 0.003644266 0.002092540 0.002365614 5 6 -0.002982138 0.002968976 -0.004932242 6 6 -0.001194122 0.000538529 -0.001257911 7 1 0.000098016 -0.000083493 0.000059828 8 1 0.000899771 0.000347068 -0.000039355 9 1 0.000267567 0.001926186 0.000592544 10 1 -0.001229805 0.001096603 0.000128320 11 1 0.001457661 -0.001287731 -0.000752979 12 1 -0.002138889 -0.001265884 0.001514164 13 1 0.001158976 -0.000956182 -0.001505359 14 1 0.000253992 -0.001271392 0.002387313 15 1 -0.001003416 -0.000584873 0.001076926 16 1 0.001428499 -0.000834762 0.000413888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004932242 RMS 0.001581580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004227681 RMS 0.001328009 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 9.52D-01 RLast= 6.64D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00235 0.00552 0.00612 0.01696 0.02259 Eigenvalues --- 0.02993 0.03195 0.03205 0.03373 0.03735 Eigenvalues --- 0.04164 0.05304 0.05524 0.09452 0.09815 Eigenvalues --- 0.12947 0.13307 0.15199 0.15994 0.16000 Eigenvalues --- 0.16001 0.16031 0.16578 0.21257 0.21926 Eigenvalues --- 0.22271 0.24110 0.28294 0.31575 0.34032 Eigenvalues --- 0.35067 0.35348 0.35448 0.35581 0.36384 Eigenvalues --- 0.36643 0.36688 0.36795 0.36836 0.37009 Eigenvalues --- 0.62599 0.629371000.000001000.000001000.00000 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=-1.94365025D-03. Quartic linear search produced a step of 0.08352. Iteration 1 RMS(Cart)= 0.09467872 RMS(Int)= 0.00353378 Iteration 2 RMS(Cart)= 0.00467381 RMS(Int)= 0.00023789 Iteration 3 RMS(Cart)= 0.00001009 RMS(Int)= 0.00023776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48905 -0.00072 0.00026 -0.00130 -0.00104 2.48800 R2 2.02936 -0.00012 0.00002 -0.00037 -0.00035 2.02901 R3 2.02449 0.00075 -0.00024 0.00219 0.00194 2.02643 R4 2.87258 -0.00250 0.00082 -0.00848 -0.00766 2.86492 R5 2.03427 0.00020 -0.00011 0.00064 0.00053 2.03480 R6 2.91735 -0.00101 0.00153 -0.00476 -0.00323 2.91412 R7 2.05449 0.00070 -0.00020 0.00228 0.00208 2.05657 R8 2.05225 -0.00041 0.00014 -0.00138 -0.00123 2.05101 R9 2.86804 0.00012 -0.00349 0.00371 0.00023 2.86826 R10 2.05449 0.00011 0.00098 -0.00033 0.00065 2.05514 R11 2.04453 0.00114 -0.00059 0.00401 0.00342 2.04796 R12 2.48882 -0.00040 -0.00195 0.00012 -0.00183 2.48699 R13 2.03830 -0.00121 -0.00222 -0.00211 -0.00433 2.03397 R14 2.03036 0.00019 -0.00076 0.00097 0.00021 2.03057 R15 2.02937 -0.00012 0.00032 -0.00044 -0.00012 2.02925 A1 2.11105 0.00029 0.00015 0.00170 0.00184 2.11289 A2 2.14204 -0.00056 -0.00004 -0.00342 -0.00347 2.13857 A3 2.03002 0.00028 -0.00012 0.00183 0.00170 2.03172 A4 2.21724 -0.00239 0.00072 -0.01138 -0.01067 2.20657 A5 2.06728 0.00174 -0.00083 0.00938 0.00855 2.07583 A6 1.99866 0.00065 0.00012 0.00200 0.00212 2.00078 A7 2.01525 -0.00210 0.00063 -0.01124 -0.01064 2.00461 A8 1.91072 -0.00045 0.00071 -0.01070 -0.01002 1.90070 A9 1.87826 0.00177 -0.00119 0.01518 0.01399 1.89225 A10 1.89660 0.00131 -0.00140 0.00545 0.00396 1.90056 A11 1.90691 -0.00044 0.00193 -0.00485 -0.00289 1.90402 A12 1.84898 0.00006 -0.00078 0.00780 0.00705 1.85603 A13 1.97986 -0.00130 0.00373 -0.00797 -0.00441 1.97546 A14 1.88933 -0.00098 -0.00205 -0.00096 -0.00325 1.88607 A15 1.90668 0.00138 -0.00052 0.00001 -0.00066 1.90602 A16 1.86450 0.00287 0.00391 0.02956 0.03352 1.89802 A17 1.94029 -0.00141 -0.00487 -0.01481 -0.01966 1.92064 A18 1.87948 -0.00052 -0.00017 -0.00481 -0.00483 1.87465 A19 2.20118 -0.00423 -0.00823 -0.01426 -0.02343 2.17775 A20 2.02256 0.00032 0.00134 0.00132 0.00172 2.02428 A21 2.05944 0.00391 0.00961 0.01304 0.02171 2.08114 A22 2.15182 -0.00293 -0.00186 -0.01834 -0.02038 2.13144 A23 2.10386 0.00269 0.00160 0.01697 0.01839 2.12225 A24 2.02740 0.00026 0.00063 0.00161 0.00206 2.02945 D1 -3.13140 -0.00008 -0.00025 -0.00270 -0.00295 -3.13435 D2 0.00645 -0.00005 0.00048 -0.00165 -0.00117 0.00528 D3 0.02332 -0.00040 0.00017 -0.01310 -0.01293 0.01039 D4 -3.12202 -0.00037 0.00090 -0.01205 -0.01115 -3.13317 D5 -0.43681 0.00093 0.00836 0.12724 0.13555 -0.30126 D6 1.70972 0.00078 0.00753 0.11773 0.12531 1.83503 D7 -2.57153 0.00157 0.00634 0.12955 0.13590 -2.43563 D8 2.70840 0.00089 0.00766 0.12621 0.13382 2.84222 D9 -1.42826 0.00075 0.00684 0.11670 0.12359 -1.30467 D10 0.57368 0.00154 0.00564 0.12852 0.13418 0.70785 D11 1.32485 -0.00180 -0.00001 -0.03572 -0.03572 1.28913 D12 -2.89234 0.00033 0.00570 -0.00431 0.00134 -2.89101 D13 -0.85035 -0.00008 0.00401 -0.01059 -0.00657 -0.85692 D14 -0.82914 -0.00074 -0.00030 -0.01783 -0.01810 -0.84724 D15 1.23686 0.00139 0.00541 0.01358 0.01896 1.25581 D16 -3.00434 0.00098 0.00373 0.00730 0.01104 -2.99329 D17 -2.83898 -0.00129 0.00033 -0.02745 -0.02708 -2.86606 D18 -0.77299 0.00084 0.00605 0.00396 0.00998 -0.76301 D19 1.26901 0.00042 0.00436 -0.00232 0.00207 1.27107 D20 -2.86475 0.00040 0.02002 0.09716 0.11700 -2.74775 D21 0.27215 0.00118 -0.00538 0.12113 0.11605 0.38820 D22 1.33816 0.00047 0.01809 0.08336 0.10102 1.43919 D23 -1.80813 0.00125 -0.00731 0.10734 0.10007 -1.70805 D24 -0.70782 0.00016 0.01846 0.07965 0.09801 -0.60981 D25 2.42908 0.00094 -0.00695 0.10363 0.09706 2.52614 D26 0.01431 0.00042 -0.02721 0.01552 -0.01203 0.00228 D27 3.13965 0.00145 -0.01967 0.03374 0.01372 -3.12982 D28 -3.12250 -0.00037 -0.00247 -0.00888 -0.01100 -3.13350 D29 0.00284 0.00066 0.00506 0.00934 0.01475 0.01759 Item Value Threshold Converged? Maximum Force 0.004228 0.000450 NO RMS Force 0.001328 0.000300 NO Maximum Displacement 0.337907 0.001800 NO RMS Displacement 0.094483 0.001200 NO Predicted change in Energy=-1.234795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115394 -0.038982 -0.055198 2 6 0 0.059526 0.041960 1.257717 3 6 0 1.219969 -0.119740 2.219818 4 6 0 2.466387 -0.803917 1.622849 5 6 0 3.244309 0.092156 0.676452 6 6 0 4.059664 -0.336793 -0.263343 7 1 0 -0.763662 0.097153 -0.656509 8 1 0 1.026504 -0.244512 -0.582031 9 1 0 -0.888218 0.243474 1.727407 10 1 0 1.503309 0.860471 2.598346 11 1 0 0.877752 -0.690886 3.076943 12 1 0 3.117654 -1.094070 2.444063 13 1 0 2.164959 -1.710928 1.112021 14 1 0 3.096401 1.150963 0.801123 15 1 0 4.235738 -1.383115 -0.433139 16 1 0 4.593636 0.344448 -0.898876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316594 0.000000 3 C 2.530278 1.516051 0.000000 4 C 2.988000 2.577171 1.542086 0.000000 5 C 3.215995 3.237782 2.554375 1.517820 0.000000 6 C 3.960971 4.296299 3.778501 2.512858 1.316060 7 H 1.073707 2.084454 3.500727 4.054703 4.223818 8 H 1.072342 2.098043 2.811290 2.692154 2.572117 9 H 2.065115 1.076771 2.195187 3.515869 4.266753 10 H 3.126759 2.133484 1.088291 2.156223 2.704638 11 H 3.288842 2.125121 1.085350 2.156601 3.460651 12 H 4.046367 3.471329 2.144951 1.087534 2.132516 13 H 2.891111 2.743481 2.156873 1.083731 2.146119 14 H 3.321996 3.265114 2.673645 2.212172 1.076333 15 H 4.350491 4.725524 4.210601 2.773654 2.095363 16 H 4.573125 5.029965 4.617722 3.493283 2.089496 6 7 8 9 10 6 C 0.000000 7 H 4.858741 0.000000 8 H 3.051252 1.824000 0.000000 9 H 5.364824 2.391648 3.039374 0.000000 10 H 4.019659 4.039294 3.400460 2.618897 0.000000 11 H 4.626820 4.153783 3.689101 2.411001 1.739852 12 H 2.964945 5.108540 3.775169 4.283647 2.539714 13 H 2.714734 3.869583 2.513218 3.676992 3.042866 14 H 2.067458 4.258555 2.853934 4.190313 2.419160 15 H 1.074534 5.218724 3.408485 5.793848 4.657225 16 H 1.073833 5.368477 3.629284 6.079333 4.695420 11 12 13 14 15 11 H 0.000000 12 H 2.362257 0.000000 13 H 2.560919 1.749993 0.000000 14 H 3.673441 2.782064 3.025667 0.000000 15 H 4.906723 3.100314 2.604440 3.040238 0.000000 16 H 5.539572 3.927225 3.763874 2.404617 1.824685 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 -1.455988 1.377345 -0.138430 2 6 0 -1.850834 0.141813 0.087353 3 6 0 -0.965314 -1.086294 0.164939 4 6 0 0.440425 -0.911351 -0.444423 5 6 0 1.363524 -0.067119 0.415191 6 6 0 2.421771 0.577214 -0.028614 7 1 0 -2.160338 2.187162 -0.168976 8 1 0 -0.427746 1.633076 -0.303469 9 1 0 -2.899510 -0.050718 0.237840 10 1 0 -0.863260 -1.382067 1.207282 11 1 0 -1.470360 -1.905470 -0.336921 12 1 0 0.880829 -1.898358 -0.565213 13 1 0 0.349110 -0.473985 -1.431766 14 1 0 1.108647 -0.003456 1.458972 15 1 0 2.714356 0.551764 -1.062233 16 1 0 3.046772 1.152395 0.628392 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1125631 2.2877077 1.8195433 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 220.6867194686 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) = -231.687595943 A.U. after 12 cycles Convg = 0.4573D-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 -0.000356436 -0.001843763 -0.000476936 2 6 0.000032855 0.000542781 0.000436048 3 6 -0.000526764 -0.000391028 -0.001632208 4 6 0.000772966 0.000724339 0.000836828 5 6 -0.001463996 -0.000096682 -0.001007754 6 6 0.001368675 0.000311820 -0.000456482 7 1 -0.000061238 -0.000023527 0.000050043 8 1 -0.000700828 0.000654413 0.000259016 9 1 0.000327966 0.001534707 0.000043479 10 1 -0.000650103 -0.000056821 0.000863275 11 1 -0.000040901 -0.000740073 -0.000247896 12 1 0.000101929 0.000837807 -0.000393064 13 1 0.000911660 -0.000707667 0.000352844 14 1 0.000714365 0.000021518 0.001455476 15 1 -0.000502545 -0.000429988 -0.000355036 16 1 0.000072396 -0.000337835 0.000272367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843763 RMS 0.000728201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003582145 RMS 0.000775543 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.18D+00 RLast= 4.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00236 0.00291 0.00585 0.01700 0.02322 Eigenvalues --- 0.03066 0.03179 0.03195 0.03355 0.03820 Eigenvalues --- 0.04520 0.05466 0.05506 0.09540 0.09768 Eigenvalues --- 0.13111 0.13258 0.14982 0.15978 0.16000 Eigenvalues --- 0.16001 0.16033 0.16767 0.20694 0.21980 Eigenvalues --- 0.22593 0.27072 0.29530 0.32437 0.34962 Eigenvalues --- 0.35137 0.35365 0.35490 0.35589 0.36415 Eigenvalues --- 0.36645 0.36794 0.36829 0.36949 0.37910 Eigenvalues --- 0.62786 0.629771000.000001000.000001000.00000 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=-1.23044278D-03. Quartic linear search produced a step of 0.53606. Iteration 1 RMS(Cart)= 0.11843178 RMS(Int)= 0.00726661 Iteration 2 RMS(Cart)= 0.00950759 RMS(Int)= 0.00007820 Iteration 3 RMS(Cart)= 0.00003405 RMS(Int)= 0.00007468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48800 0.00019 -0.00056 0.00027 -0.00029 2.48771 R2 2.02901 0.00002 -0.00019 0.00006 -0.00013 2.02888 R3 2.02643 -0.00085 0.00104 -0.00296 -0.00192 2.02451 R4 2.86492 0.00047 -0.00411 0.00116 -0.00295 2.86197 R5 2.03480 0.00002 0.00028 0.00011 0.00039 2.03519 R6 2.91412 0.00118 -0.00173 0.00507 0.00334 2.91746 R7 2.05657 0.00008 0.00111 0.00031 0.00142 2.05799 R8 2.05101 0.00021 -0.00066 0.00080 0.00014 2.05116 R9 2.86826 -0.00016 0.00012 -0.00268 -0.00255 2.86571 R10 2.05514 -0.00046 0.00035 -0.00200 -0.00165 2.05350 R11 2.04796 0.00017 0.00184 0.00061 0.00245 2.05040 R12 2.48699 0.00112 -0.00098 0.00247 0.00149 2.48849 R13 2.03397 0.00009 -0.00232 0.00045 -0.00187 2.03210 R14 2.03057 0.00039 0.00011 0.00162 0.00173 2.03230 R15 2.02925 -0.00034 -0.00007 -0.00152 -0.00158 2.02766 A1 2.11289 -0.00020 0.00099 -0.00163 -0.00072 2.11218 A2 2.13857 0.00025 -0.00186 0.00197 0.00004 2.13861 A3 2.03172 -0.00005 0.00091 -0.00030 0.00054 2.03226 A4 2.20657 0.00187 -0.00572 0.01056 0.00484 2.21141 A5 2.07583 -0.00080 0.00458 -0.00378 0.00080 2.07663 A6 2.00078 -0.00107 0.00114 -0.00678 -0.00564 1.99514 A7 2.00461 0.00358 -0.00571 0.02309 0.01737 2.02197 A8 1.90070 -0.00105 -0.00537 -0.00283 -0.00827 1.89243 A9 1.89225 -0.00134 0.00750 -0.00970 -0.00218 1.89007 A10 1.90056 -0.00086 0.00212 -0.00064 0.00144 1.90200 A11 1.90402 -0.00090 -0.00155 -0.00617 -0.00770 1.89632 A12 1.85603 0.00036 0.00378 -0.00587 -0.00210 1.85393 A13 1.97546 0.00117 -0.00236 0.00625 0.00380 1.97926 A14 1.88607 -0.00003 -0.00174 -0.00261 -0.00440 1.88168 A15 1.90602 0.00001 -0.00035 0.01028 0.00983 1.91586 A16 1.89802 -0.00102 0.01797 -0.01797 0.00003 1.89805 A17 1.92064 -0.00018 -0.01054 0.00617 -0.00442 1.91621 A18 1.87465 0.00000 -0.00259 -0.00294 -0.00546 1.86920 A19 2.17775 -0.00017 -0.01256 -0.00068 -0.01345 2.16430 A20 2.02428 -0.00056 0.00092 -0.00678 -0.00606 2.01822 A21 2.08114 0.00073 0.01164 0.00765 0.01906 2.10021 A22 2.13144 -0.00031 -0.01092 -0.00149 -0.01247 2.11898 A23 2.12225 0.00032 0.00986 0.00160 0.01141 2.13366 A24 2.02945 -0.00001 0.00110 0.00004 0.00109 2.03054 D1 -3.13435 -0.00002 -0.00158 -0.00015 -0.00173 -3.13608 D2 0.00528 -0.00004 -0.00063 -0.00215 -0.00278 0.00250 D3 0.01039 -0.00041 -0.00693 -0.01626 -0.02319 -0.01281 D4 -3.13317 -0.00043 -0.00598 -0.01827 -0.02425 3.12577 D5 -0.30126 0.00067 0.07266 0.11706 0.18972 -0.11155 D6 1.83503 0.00125 0.06718 0.13021 0.19739 2.03243 D7 -2.43563 0.00040 0.07285 0.11657 0.18943 -2.24620 D8 2.84222 0.00069 0.07174 0.11899 0.19072 3.03294 D9 -1.30467 0.00127 0.06625 0.13214 0.19840 -1.10627 D10 0.70785 0.00042 0.07193 0.11850 0.19043 0.89829 D11 1.28913 0.00055 -0.01915 0.02760 0.00849 1.29762 D12 -2.89101 -0.00001 0.00072 0.00715 0.00788 -2.88312 D13 -0.85692 -0.00003 -0.00352 0.00775 0.00423 -0.85269 D14 -0.84724 0.00008 -0.00970 0.01563 0.00593 -0.84131 D15 1.25581 -0.00049 0.01016 -0.00482 0.00533 1.26114 D16 -2.99329 -0.00050 0.00592 -0.00422 0.00168 -2.99161 D17 -2.86606 0.00061 -0.01452 0.02634 0.01183 -2.85423 D18 -0.76301 0.00005 0.00535 0.00589 0.01122 -0.75179 D19 1.27107 0.00003 0.00111 0.00649 0.00758 1.27865 D20 -2.74775 -0.00006 0.06272 0.05844 0.12127 -2.62648 D21 0.38820 0.00067 0.06221 0.09751 0.15960 0.54780 D22 1.43919 -0.00007 0.05416 0.07016 0.12437 1.56356 D23 -1.70805 0.00066 0.05365 0.10923 0.16271 -1.54535 D24 -0.60981 0.00063 0.05254 0.08074 0.13344 -0.47637 D25 2.52614 0.00137 0.05203 0.11980 0.17177 2.69791 D26 0.00228 0.00091 -0.00645 0.03909 0.03280 0.03508 D27 -3.12982 0.00057 0.00735 0.01884 0.02635 -3.10346 D28 -3.13350 0.00016 -0.00590 -0.00111 -0.00716 -3.14066 D29 0.01759 -0.00018 0.00791 -0.02136 -0.01361 0.00398 Item Value Threshold Converged? Maximum Force 0.003582 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.494174 0.001800 NO RMS Displacement 0.118747 0.001200 NO Predicted change in Energy=-1.032874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085629 -0.150664 -0.061810 2 6 0 0.069718 0.079148 1.234319 3 6 0 1.216684 -0.119973 2.203082 4 6 0 2.480329 -0.789786 1.621678 5 6 0 3.293264 0.129163 0.730416 6 6 0 4.031780 -0.286411 -0.277547 7 1 0 -0.783586 0.028149 -0.666121 8 1 0 0.957326 -0.506018 -0.573282 9 1 0 -0.834152 0.450019 1.687481 10 1 0 1.488848 0.849335 2.618277 11 1 0 0.859313 -0.717116 3.036060 12 1 0 3.101368 -1.107529 2.454856 13 1 0 2.202365 -1.683114 1.072150 14 1 0 3.262395 1.173006 0.986928 15 1 0 4.074762 -1.325978 -0.549656 16 1 0 4.623281 0.385452 -0.869191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316441 0.000000 3 C 2.531791 1.514491 0.000000 4 C 2.996198 2.591551 1.543852 0.000000 5 C 3.315848 3.263076 2.557928 1.516469 0.000000 6 C 3.954375 4.256443 3.755794 2.503486 1.316851 7 H 1.073639 2.083843 3.500764 4.068929 4.310594 8 H 1.071325 2.097067 2.815049 2.686618 2.749489 9 H 2.065632 1.076978 2.190128 3.539383 4.249056 10 H 3.186203 2.126607 1.089044 2.159389 2.708982 11 H 3.242877 2.122208 1.085424 2.152545 3.457788 12 H 4.042757 3.476898 2.142590 1.086663 2.130710 13 H 2.848656 2.771290 2.166561 1.085026 2.142706 14 H 3.597749 3.383919 2.708460 2.206147 1.075342 15 H 4.187188 4.604055 4.147364 2.746709 2.089679 16 H 4.639997 5.025287 4.615108 3.489678 2.096037 6 7 8 9 10 6 C 0.000000 7 H 4.841248 0.000000 8 H 3.096442 1.823383 0.000000 9 H 5.299147 2.391647 3.038824 0.000000 10 H 4.017738 4.077447 3.507927 2.534198 0.000000 11 H 4.607607 4.118335 3.616838 2.459409 1.739145 12 H 3.000988 5.111080 3.758771 4.301527 2.540914 13 H 2.668187 3.855633 2.375526 3.761558 3.051707 14 H 2.078641 4.518100 3.250649 4.218433 2.431364 15 H 1.075449 5.044875 3.223554 5.679470 4.631926 16 H 1.072994 5.422463 3.784377 6.026965 4.711931 11 12 13 14 15 11 H 0.000000 12 H 2.348836 0.000000 13 H 2.567855 1.746821 0.000000 14 H 3.680530 2.716906 3.047679 0.000000 15 H 4.854604 3.165803 2.502733 3.044003 0.000000 16 H 5.534808 3.948987 3.729425 2.432577 1.825368 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 -1.499354 1.364812 -0.146899 2 6 0 -1.838596 0.131239 0.163310 3 6 0 -0.947281 -1.092213 0.114271 4 6 0 0.455906 -0.878896 -0.493218 5 6 0 1.403170 -0.132464 0.426133 6 6 0 2.384633 0.637608 0.004447 7 1 0 -2.207556 2.168421 -0.073672 8 1 0 -0.511230 1.627469 -0.466836 9 1 0 -2.844850 -0.066141 0.492517 10 1 0 -0.839853 -1.480656 1.125996 11 1 0 -1.457987 -1.863233 -0.453931 12 1 0 0.876955 -1.857165 -0.708957 13 1 0 0.370557 -0.352865 -1.438357 14 1 0 1.250533 -0.290145 1.478843 15 1 0 2.552492 0.807901 -1.044082 16 1 0 3.060073 1.125903 0.680216 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0099832 2.2814597 1.8222916 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 220.3433174519 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) = -231.688580467 A.U. after 13 cycles Convg = 0.2451D-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 -0.000256988 0.000069810 0.000477357 2 6 0.001038773 0.000282471 -0.000544543 3 6 0.000401870 0.000128549 -0.000871826 4 6 -0.001870256 0.000562075 -0.001195974 5 6 0.000034579 -0.002652212 0.000556488 6 6 -0.000681155 0.000310231 -0.000087660 7 1 0.000003880 -0.000372798 -0.000083333 8 1 0.000015582 0.000202060 -0.000196427 9 1 0.000185349 0.000300858 0.000050166 10 1 -0.000073723 -0.000759806 0.000548183 11 1 -0.000830404 -0.000542411 0.000404142 12 1 0.000663111 0.001099877 0.000220269 13 1 0.000361093 -0.000107520 0.001325979 14 1 0.000902684 0.000726351 -0.000240156 15 1 0.000318403 0.000332314 -0.000493275 16 1 -0.000212798 0.000420150 0.000130610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652212 RMS 0.000706001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002455251 RMS 0.000567392 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 9.53D-01 RLast= 5.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00140 0.00400 0.00682 0.01705 0.02365 Eigenvalues --- 0.03041 0.03160 0.03211 0.03352 0.03737 Eigenvalues --- 0.04470 0.05452 0.05497 0.09604 0.09899 Eigenvalues --- 0.13152 0.13433 0.15419 0.15983 0.16000 Eigenvalues --- 0.16020 0.16035 0.16918 0.21875 0.22257 Eigenvalues --- 0.22824 0.26826 0.29508 0.32560 0.34978 Eigenvalues --- 0.35192 0.35365 0.35467 0.35740 0.36439 Eigenvalues --- 0.36645 0.36794 0.36835 0.36952 0.37891 Eigenvalues --- 0.62832 0.630061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.49005168D-04. Quartic linear search produced a step of 0.25210. Iteration 1 RMS(Cart)= 0.10439911 RMS(Int)= 0.00291813 Iteration 2 RMS(Cart)= 0.00596382 RMS(Int)= 0.00002870 Iteration 3 RMS(Cart)= 0.00001835 RMS(Int)= 0.00002701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48771 -0.00018 -0.00007 -0.00024 -0.00031 2.48740 R2 2.02888 -0.00002 -0.00003 -0.00009 -0.00012 2.02876 R3 2.02451 0.00004 -0.00048 -0.00070 -0.00118 2.02333 R4 2.86197 -0.00049 -0.00074 -0.00204 -0.00279 2.85919 R5 2.03519 -0.00003 0.00010 -0.00005 0.00005 2.03524 R6 2.91746 -0.00078 0.00084 -0.00093 -0.00009 2.91736 R7 2.05799 -0.00049 0.00036 -0.00114 -0.00078 2.05721 R8 2.05116 0.00088 0.00004 0.00286 0.00290 2.05405 R9 2.86571 -0.00025 -0.00064 -0.00210 -0.00274 2.86297 R10 2.05350 0.00023 -0.00041 0.00070 0.00028 2.05378 R11 2.05040 -0.00068 0.00062 -0.00144 -0.00083 2.04957 R12 2.48849 -0.00031 0.00038 -0.00088 -0.00051 2.48798 R13 2.03210 0.00062 -0.00047 0.00023 -0.00025 2.03186 R14 2.03230 -0.00018 0.00044 -0.00039 0.00005 2.03235 R15 2.02766 0.00007 -0.00040 -0.00004 -0.00044 2.02722 A1 2.11218 0.00014 -0.00018 0.00087 0.00066 2.11284 A2 2.13861 0.00010 0.00001 0.00066 0.00064 2.13926 A3 2.03226 -0.00023 0.00014 -0.00157 -0.00146 2.03080 A4 2.21141 0.00037 0.00122 0.00405 0.00527 2.21668 A5 2.07663 -0.00005 0.00020 -0.00036 -0.00016 2.07647 A6 1.99514 -0.00032 -0.00142 -0.00369 -0.00511 1.99003 A7 2.02197 -0.00083 0.00438 0.00230 0.00667 2.02864 A8 1.89243 0.00028 -0.00208 -0.00249 -0.00458 1.88784 A9 1.89007 0.00010 -0.00055 -0.00041 -0.00098 1.88909 A10 1.90200 0.00015 0.00036 -0.00094 -0.00057 1.90143 A11 1.89632 0.00057 -0.00194 0.00366 0.00171 1.89804 A12 1.85393 -0.00025 -0.00053 -0.00257 -0.00311 1.85082 A13 1.97926 -0.00022 0.00096 0.00293 0.00388 1.98314 A14 1.88168 0.00038 -0.00111 -0.00041 -0.00151 1.88017 A15 1.91586 -0.00025 0.00248 0.00084 0.00332 1.91917 A16 1.89805 -0.00040 0.00001 -0.00212 -0.00211 1.89594 A17 1.91621 0.00050 -0.00112 0.00015 -0.00099 1.91522 A18 1.86920 0.00000 -0.00138 -0.00172 -0.00309 1.86611 A19 2.16430 0.00246 -0.00339 0.00437 0.00090 2.16520 A20 2.01822 -0.00033 -0.00153 -0.00281 -0.00442 2.01380 A21 2.10021 -0.00212 0.00481 -0.00170 0.00302 2.10323 A22 2.11898 0.00118 -0.00314 0.00227 -0.00088 2.11810 A23 2.13366 -0.00106 0.00288 -0.00197 0.00090 2.13456 A24 2.03054 -0.00012 0.00027 -0.00029 -0.00002 2.03053 D1 -3.13608 -0.00032 -0.00044 -0.01265 -0.01309 3.13401 D2 0.00250 -0.00026 -0.00070 -0.00879 -0.00949 -0.00700 D3 -0.01281 -0.00022 -0.00585 -0.01595 -0.02179 -0.03460 D4 3.12577 -0.00016 -0.00611 -0.01209 -0.01820 3.10758 D5 -0.11155 0.00025 0.04783 0.07617 0.12401 0.01246 D6 2.03243 0.00009 0.04976 0.07459 0.12434 2.15677 D7 -2.24620 0.00000 0.04775 0.07008 0.11784 -2.12837 D8 3.03294 0.00020 0.04808 0.07246 0.12056 -3.12969 D9 -1.10627 0.00004 0.05002 0.07089 0.12089 -0.98538 D10 0.89829 -0.00006 0.04801 0.06637 0.11438 1.01267 D11 1.29762 -0.00022 0.00214 -0.13700 -0.13485 1.16276 D12 -2.88312 -0.00060 0.00199 -0.13811 -0.13611 -3.01924 D13 -0.85269 -0.00052 0.00107 -0.13992 -0.13886 -0.99155 D14 -0.84131 -0.00012 0.00150 -0.13462 -0.13312 -0.97443 D15 1.26114 -0.00050 0.00134 -0.13572 -0.13438 1.12675 D16 -2.99161 -0.00043 0.00042 -0.13754 -0.13713 -3.12874 D17 -2.85423 -0.00021 0.00298 -0.13305 -0.13006 -2.98429 D18 -0.75179 -0.00059 0.00283 -0.13415 -0.13132 -0.88311 D19 1.27865 -0.00052 0.00191 -0.13597 -0.13407 1.14458 D20 -2.62648 0.00061 0.03057 0.11455 0.14516 -2.48132 D21 0.54780 0.00041 0.04024 0.11940 0.15960 0.70740 D22 1.56356 0.00055 0.03135 0.11465 0.14605 1.70961 D23 -1.54535 0.00035 0.04102 0.11951 0.16049 -1.38486 D24 -0.47637 0.00050 0.03364 0.11785 0.15152 -0.32484 D25 2.69791 0.00030 0.04330 0.12271 0.16596 2.86387 D26 0.03508 -0.00003 0.00827 0.00832 0.01664 0.05172 D27 -3.10346 -0.00024 0.00664 0.00710 0.01380 -3.08966 D28 -3.14066 0.00021 -0.00181 0.00323 0.00137 -3.13929 D29 0.00398 0.00000 -0.00343 0.00201 -0.00147 0.00251 Item Value Threshold Converged? Maximum Force 0.002455 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.337843 0.001800 NO RMS Displacement 0.102337 0.001200 NO Predicted change in Energy=-6.479264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155716 -0.162569 -0.086985 2 6 0 0.114201 0.101387 1.201887 3 6 0 1.204463 -0.154061 2.219380 4 6 0 2.509434 -0.777495 1.679279 5 6 0 3.279258 0.136873 0.748373 6 6 0 3.921902 -0.274772 -0.324449 7 1 0 -0.681156 0.053464 -0.723801 8 1 0 1.020783 -0.576701 -0.562958 9 1 0 -0.775069 0.547123 1.614754 10 1 0 1.439700 0.789435 2.708865 11 1 0 0.802037 -0.802081 2.993719 12 1 0 3.139980 -1.015624 2.531844 13 1 0 2.292094 -1.713456 1.176215 14 1 0 3.312817 1.170789 1.041582 15 1 0 3.895983 -1.305176 -0.631430 16 1 0 4.497179 0.390545 -0.938634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316278 0.000000 3 C 2.533626 1.513016 0.000000 4 C 3.006295 2.595665 1.543803 0.000000 5 C 3.247153 3.197581 2.559937 1.515019 0.000000 6 C 3.775333 4.119441 3.724260 2.502543 1.316583 7 H 1.073573 2.084026 3.501562 4.079846 4.226007 8 H 1.070700 2.096753 2.820242 2.698893 2.707302 9 H 2.065415 1.077005 2.185355 3.542137 4.166112 10 H 3.220513 2.121636 1.088630 2.158622 2.766467 11 H 3.212077 2.121328 1.086959 2.154892 3.472728 12 H 4.061009 3.488816 2.141530 1.086812 2.128007 13 H 2.926608 2.835054 2.168604 1.084588 2.140387 14 H 3.608157 3.376458 2.754558 2.201793 1.075212 15 H 3.948616 4.431856 4.086130 2.745968 2.088950 16 H 4.458649 4.886302 4.594739 3.488397 2.096109 6 7 8 9 10 6 C 0.000000 7 H 4.631994 0.000000 8 H 2.926523 1.821970 0.000000 9 H 5.147578 2.391936 3.038173 0.000000 10 H 4.061387 4.101570 3.570245 2.482135 0.000000 11 H 4.584960 4.092893 3.570518 2.491818 1.738010 12 H 3.052650 5.132568 3.776433 4.314028 2.486066 13 H 2.641606 3.946173 2.435809 3.835364 3.056150 14 H 2.080065 4.507417 3.298740 4.174722 2.536500 15 H 1.075473 4.775420 2.966840 5.504097 4.645244 16 H 1.072760 5.193740 3.627951 5.860112 4.776143 11 12 13 14 15 11 H 0.000000 12 H 2.392678 0.000000 13 H 2.520752 1.744594 0.000000 14 H 3.742602 2.651632 3.062494 0.000000 15 H 4.792422 3.265223 2.450864 3.044578 0.000000 16 H 5.526286 3.982903 3.709691 2.435723 1.825180 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 -1.401735 1.393965 -0.166415 2 6 0 -1.787265 0.185132 0.183840 3 6 0 -0.981219 -1.091634 0.087016 4 6 0 0.452329 -0.953105 -0.468932 5 6 0 1.380823 -0.168034 0.434862 6 6 0 2.299554 0.668786 0.000056 7 1 0 -2.058545 2.236741 -0.062068 8 1 0 -0.421167 1.599417 -0.544134 9 1 0 -2.776843 0.049371 0.586636 10 1 0 -0.934150 -1.539278 1.078235 11 1 0 -1.530483 -1.794388 -0.534211 12 1 0 0.856055 -1.954094 -0.596167 13 1 0 0.425572 -0.496194 -1.452216 14 1 0 1.278361 -0.367923 1.486350 15 1 0 2.412714 0.880347 -1.048314 16 1 0 2.973568 1.175336 0.663325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7195766 2.4158336 1.8761474 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 221.1786910933 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) = -231.688958382 A.U. after 11 cycles Convg = 0.5878D-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 -0.000064252 0.000256807 0.000272555 2 6 0.000215833 -0.000136791 -0.000645427 3 6 0.001078868 0.001763771 -0.000264805 4 6 -0.002387530 -0.000436356 -0.002158741 5 6 0.000993512 -0.002679902 0.002632612 6 6 -0.000422686 0.000264912 0.000073918 7 1 -0.000149587 -0.000020222 0.000026762 8 1 -0.000505666 -0.000424710 0.000065167 9 1 -0.000340020 -0.000539873 0.000057819 10 1 0.000542167 -0.000388549 0.000207675 11 1 -0.000039971 -0.000393306 -0.000068716 12 1 0.000400388 0.000889163 0.000403195 13 1 -0.000311583 -0.000115112 0.000397697 14 1 0.000674725 0.001062039 -0.000665643 15 1 0.000719463 0.000268231 -0.000208498 16 1 -0.000403661 0.000629898 -0.000125571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679902 RMS 0.000878161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002634384 RMS 0.000723747 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 5.83D-01 RLast= 6.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00446 0.00769 0.01743 0.02372 Eigenvalues --- 0.03059 0.03185 0.03241 0.03359 0.03746 Eigenvalues --- 0.04658 0.05442 0.05556 0.09651 0.10032 Eigenvalues --- 0.13160 0.13402 0.15083 0.15984 0.15994 Eigenvalues --- 0.16005 0.16038 0.16718 0.20913 0.21958 Eigenvalues --- 0.22557 0.26976 0.29556 0.32723 0.35034 Eigenvalues --- 0.35218 0.35363 0.35426 0.35671 0.36418 Eigenvalues --- 0.36648 0.36794 0.36832 0.36951 0.38239 Eigenvalues --- 0.62825 0.629931000.000001000.000001000.00000 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=-2.78035425D-04. Quartic linear search produced a step of -0.20174. Iteration 1 RMS(Cart)= 0.04169508 RMS(Int)= 0.00065630 Iteration 2 RMS(Cart)= 0.00117069 RMS(Int)= 0.00002110 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00002110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48740 -0.00034 0.00006 -0.00085 -0.00078 2.48662 R2 2.02876 0.00010 0.00002 0.00012 0.00015 2.02891 R3 2.02333 -0.00027 0.00024 -0.00011 0.00013 2.02346 R4 2.85919 0.00061 0.00056 -0.00119 -0.00063 2.85855 R5 2.03524 0.00008 -0.00001 0.00023 0.00022 2.03546 R6 2.91736 -0.00070 0.00002 -0.00425 -0.00423 2.91313 R7 2.05721 -0.00013 0.00016 -0.00088 -0.00072 2.05649 R8 2.05405 0.00020 -0.00058 0.00189 0.00130 2.05535 R9 2.86297 -0.00053 0.00055 -0.00373 -0.00317 2.85980 R10 2.05378 0.00035 -0.00006 0.00138 0.00132 2.05510 R11 2.04957 -0.00002 0.00017 -0.00102 -0.00085 2.04872 R12 2.48798 -0.00020 0.00010 -0.00076 -0.00066 2.48732 R13 2.03186 0.00086 0.00005 0.00201 0.00206 2.03392 R14 2.03235 -0.00021 -0.00001 -0.00072 -0.00073 2.03162 R15 2.02722 0.00025 0.00009 0.00051 0.00060 2.02782 A1 2.11284 -0.00024 -0.00013 -0.00021 -0.00038 2.11246 A2 2.13926 0.00031 -0.00013 0.00126 0.00110 2.14036 A3 2.03080 -0.00006 0.00029 -0.00074 -0.00048 2.03032 A4 2.21668 0.00122 -0.00106 0.00323 0.00210 2.21878 A5 2.07647 -0.00070 0.00003 -0.00082 -0.00086 2.07561 A6 1.99003 -0.00052 0.00103 -0.00242 -0.00146 1.98857 A7 2.02864 0.00157 -0.00135 0.00101 -0.00034 2.02830 A8 1.88784 0.00047 0.00092 0.00732 0.00824 1.89608 A9 1.88909 -0.00098 0.00020 -0.00498 -0.00478 1.88431 A10 1.90143 -0.00099 0.00011 -0.00091 -0.00081 1.90062 A11 1.89804 -0.00046 -0.00035 -0.00240 -0.00276 1.89528 A12 1.85082 0.00029 0.00063 -0.00013 0.00051 1.85133 A13 1.98314 0.00028 -0.00078 -0.00124 -0.00207 1.98107 A14 1.88017 -0.00029 0.00030 -0.00694 -0.00669 1.87348 A15 1.91917 -0.00024 -0.00067 0.00460 0.00392 1.92309 A16 1.89594 -0.00096 0.00043 -0.00938 -0.00900 1.88694 A17 1.91522 0.00088 0.00020 0.00990 0.01010 1.92532 A18 1.86611 0.00031 0.00062 0.00273 0.00339 1.86950 A19 2.16520 0.00263 -0.00018 0.01105 0.01087 2.17606 A20 2.01380 -0.00015 0.00089 -0.00047 0.00043 2.01423 A21 2.10323 -0.00247 -0.00061 -0.01056 -0.01117 2.09206 A22 2.11810 0.00121 0.00018 0.00786 0.00804 2.12614 A23 2.13456 -0.00111 -0.00018 -0.00716 -0.00734 2.12722 A24 2.03053 -0.00010 0.00000 -0.00071 -0.00070 2.02982 D1 3.13401 -0.00031 0.00264 -0.01963 -0.01699 3.11703 D2 -0.00700 0.00017 0.00192 0.00452 0.00643 -0.00056 D3 -0.03460 0.00025 0.00440 -0.00559 -0.00119 -0.03579 D4 3.10758 0.00073 0.00367 0.01856 0.02223 3.12981 D5 0.01246 0.00023 -0.02502 0.05318 0.02816 0.04062 D6 2.15677 0.00042 -0.02509 0.05854 0.03347 2.19024 D7 -2.12837 0.00050 -0.02377 0.05960 0.03582 -2.09255 D8 -3.12969 -0.00023 -0.02432 0.03005 0.00573 -3.12396 D9 -0.98538 -0.00004 -0.02439 0.03542 0.01104 -0.97434 D10 1.01267 0.00004 -0.02308 0.03647 0.01339 1.02606 D11 1.16276 0.00160 0.02721 0.01929 0.04648 1.20925 D12 -3.01924 0.00036 0.02746 0.00188 0.02935 -2.98989 D13 -0.99155 0.00044 0.02801 0.00370 0.03171 -0.95985 D14 -0.97443 0.00063 0.02686 0.00958 0.03642 -0.93800 D15 1.12675 -0.00061 0.02711 -0.00783 0.01929 1.14605 D16 -3.12874 -0.00053 0.02767 -0.00601 0.02165 -3.10710 D17 -2.98429 0.00107 0.02624 0.01150 0.03773 -2.94655 D18 -0.88311 -0.00017 0.02649 -0.00590 0.02060 -0.86250 D19 1.14458 -0.00010 0.02705 -0.00409 0.02296 1.16754 D20 -2.48132 -0.00033 -0.02929 0.04421 0.01493 -2.46639 D21 0.70740 -0.00063 -0.03220 0.04420 0.01201 0.71941 D22 1.70961 0.00054 -0.02946 0.06033 0.03084 1.74045 D23 -1.38486 0.00023 -0.03238 0.06033 0.02792 -1.35694 D24 -0.32484 0.00023 -0.03057 0.05689 0.02634 -0.29850 D25 2.86387 -0.00008 -0.03348 0.05689 0.02342 2.88730 D26 0.05172 -0.00056 -0.00336 -0.00646 -0.00982 0.04190 D27 -3.08966 -0.00063 -0.00278 -0.00361 -0.00639 -3.09606 D28 -3.13929 -0.00017 -0.00028 -0.00616 -0.00644 3.13745 D29 0.00251 -0.00025 0.00030 -0.00331 -0.00302 -0.00051 Item Value Threshold Converged? Maximum Force 0.002634 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.142337 0.001800 NO RMS Displacement 0.042048 0.001200 NO Predicted change in Energy=-1.692956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128100 -0.195430 -0.083377 2 6 0 0.114537 0.114880 1.195302 3 6 0 1.209905 -0.137130 2.207659 4 6 0 2.500895 -0.783531 1.667352 5 6 0 3.303084 0.131275 0.767453 6 6 0 3.936585 -0.254841 -0.319773 7 1 0 -0.717707 0.010253 -0.711892 8 1 0 0.972469 -0.652023 -0.557834 9 1 0 -0.763248 0.582759 1.608542 10 1 0 1.462485 0.805759 2.688746 11 1 0 0.803776 -0.774842 2.989553 12 1 0 3.118230 -1.040548 2.524978 13 1 0 2.268761 -1.708973 1.152549 14 1 0 3.370831 1.155191 1.092162 15 1 0 3.893655 -1.270240 -0.670394 16 1 0 4.526964 0.425122 -0.903383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315863 0.000000 3 C 2.534275 1.512682 0.000000 4 C 3.006837 2.593198 1.541564 0.000000 5 C 3.303207 3.217166 2.554923 1.513339 0.000000 6 C 3.816278 4.127977 3.719752 2.507865 1.316233 7 H 1.073650 2.083498 3.501598 4.080477 4.286009 8 H 1.070769 2.097063 2.823020 2.702745 2.793154 9 H 2.064623 1.077119 2.184151 3.539044 4.176880 10 H 3.235372 2.127123 1.088247 2.155779 2.744832 11 H 3.199243 2.118016 1.087647 2.151396 3.464870 12 H 4.056923 3.482129 2.135078 1.087512 2.120432 13 H 2.898406 2.822932 2.169129 1.084136 2.145841 14 H 3.704237 3.419990 2.753911 2.201426 1.076303 15 H 3.959698 4.436339 4.095075 2.764367 2.092946 16 H 4.517467 4.895941 4.582313 3.489194 2.091870 6 7 8 9 10 6 C 0.000000 7 H 4.678298 0.000000 8 H 3.000068 1.821823 0.000000 9 H 5.148632 2.390450 3.038188 0.000000 10 H 4.036983 4.117087 3.592426 2.484041 0.000000 11 H 4.586561 4.078232 3.553519 2.491151 1.738586 12 H 3.062621 5.127955 3.776105 4.305909 2.485389 13 H 2.657794 3.918019 2.392264 3.827929 3.055136 14 H 2.074085 4.613202 3.426463 4.205346 2.512562 15 H 1.075088 4.786026 2.988007 5.505806 4.637260 16 H 1.073078 5.264538 3.730158 5.858410 4.737015 11 12 13 14 15 11 H 0.000000 12 H 2.375527 0.000000 13 H 2.528511 1.746983 0.000000 14 H 3.730267 2.634015 3.069469 0.000000 15 H 4.815391 3.296126 2.481106 3.043462 0.000000 16 H 5.518786 3.985772 3.725681 2.419058 1.824724 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 1.447283 1.379642 0.164240 2 6 0 1.787820 0.165549 -0.211933 3 6 0 0.960289 -1.094602 -0.087753 4 6 0 -0.455174 -0.924663 0.498765 5 6 0 -1.403668 -0.183585 -0.418492 6 6 0 -2.301961 0.691305 -0.018357 7 1 0 2.124144 2.205077 0.049169 8 1 0 0.490271 1.605754 0.587973 9 1 0 2.762879 0.007500 -0.641428 10 1 0 0.881753 -1.557261 -1.069619 11 1 0 1.510855 -1.797614 0.533235 12 1 0 -0.857648 -1.920671 0.668074 13 1 0 -0.403743 -0.433074 1.463672 14 1 0 -1.337049 -0.444990 -1.460441 15 1 0 -2.398481 0.972432 1.014825 16 1 0 -2.980512 1.160964 -0.704277 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7382319 2.3853524 1.8657148 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 220.9132462451 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) = -231.689129830 A.U. after 13 cycles Convg = 0.5417D-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 -0.000190573 -0.000372580 0.000190350 2 6 -0.000590413 -0.000428192 0.000324156 3 6 0.000032033 0.000706073 -0.000103785 4 6 0.000136951 0.000117495 -0.000175418 5 6 0.000174275 -0.001377205 0.000905399 6 6 0.000059446 0.000323366 -0.000204824 7 1 0.000120937 0.000196983 -0.000066590 8 1 0.000129051 0.000256892 -0.000152768 9 1 -0.000032059 0.000232962 -0.000232861 10 1 0.000024708 -0.000134518 -0.000082987 11 1 -0.000041093 0.000049180 -0.000097789 12 1 0.000194101 -0.000089617 0.000044248 13 1 0.000091887 -0.000012171 0.000077486 14 1 0.000005664 0.000302891 -0.000177080 15 1 0.000087009 0.000047387 -0.000046394 16 1 -0.000201924 0.000181054 -0.000201144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377205 RMS 0.000320901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001017145 RMS 0.000245129 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.01D+00 RLast= 1.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00416 0.00790 0.01862 0.02366 Eigenvalues --- 0.03001 0.03182 0.03292 0.03494 0.03762 Eigenvalues --- 0.04819 0.05444 0.05624 0.09637 0.10051 Eigenvalues --- 0.13017 0.13255 0.14626 0.15989 0.15998 Eigenvalues --- 0.16016 0.16024 0.16555 0.19485 0.21961 Eigenvalues --- 0.22359 0.27688 0.29486 0.32479 0.34937 Eigenvalues --- 0.35205 0.35346 0.35446 0.35679 0.36349 Eigenvalues --- 0.36645 0.36795 0.36834 0.36945 0.38093 Eigenvalues --- 0.62842 0.630121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.73475731D-05. Quartic linear search produced a step of 0.03873. Iteration 1 RMS(Cart)= 0.01039535 RMS(Int)= 0.00006358 Iteration 2 RMS(Cart)= 0.00011153 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48662 0.00001 -0.00003 -0.00009 -0.00012 2.48650 R2 2.02891 -0.00002 0.00001 -0.00004 -0.00003 2.02887 R3 2.02346 0.00006 0.00001 0.00025 0.00026 2.02372 R4 2.85855 0.00035 -0.00002 0.00094 0.00092 2.85947 R5 2.03546 0.00004 0.00001 0.00013 0.00014 2.03560 R6 2.91313 0.00059 -0.00016 0.00172 0.00155 2.91469 R7 2.05649 -0.00015 -0.00003 -0.00053 -0.00056 2.05593 R8 2.05535 -0.00008 0.00005 -0.00011 -0.00006 2.05530 R9 2.85980 -0.00041 -0.00012 -0.00233 -0.00245 2.85735 R10 2.05510 0.00017 0.00005 0.00074 0.00079 2.05589 R11 2.04872 -0.00005 -0.00003 -0.00033 -0.00036 2.04836 R12 2.48732 0.00019 -0.00003 0.00015 0.00013 2.48745 R13 2.03392 0.00024 0.00008 0.00072 0.00080 2.03472 R14 2.03162 -0.00003 -0.00003 -0.00022 -0.00025 2.03137 R15 2.02782 0.00011 0.00002 0.00039 0.00042 2.02824 A1 2.11246 0.00000 -0.00001 -0.00005 -0.00009 2.11237 A2 2.14036 0.00007 0.00004 0.00043 0.00045 2.14081 A3 2.03032 -0.00007 -0.00002 -0.00050 -0.00055 2.02977 A4 2.21878 -0.00012 0.00008 -0.00061 -0.00054 2.21824 A5 2.07561 -0.00016 -0.00003 -0.00097 -0.00102 2.07460 A6 1.98857 0.00029 -0.00006 0.00177 0.00170 1.99027 A7 2.02830 0.00034 -0.00001 0.00105 0.00103 2.02933 A8 1.89608 -0.00006 0.00032 0.00149 0.00181 1.89789 A9 1.88431 -0.00018 -0.00019 -0.00197 -0.00216 1.88215 A10 1.90062 -0.00011 -0.00003 -0.00005 -0.00009 1.90054 A11 1.89528 -0.00008 -0.00011 -0.00081 -0.00092 1.89436 A12 1.85133 0.00006 0.00002 0.00022 0.00025 1.85158 A13 1.98107 -0.00053 -0.00008 -0.00284 -0.00292 1.97815 A14 1.87348 0.00031 -0.00026 0.00183 0.00157 1.87505 A15 1.92309 0.00013 0.00015 0.00069 0.00084 1.92393 A16 1.88694 0.00005 -0.00035 0.00003 -0.00032 1.88662 A17 1.92532 0.00019 0.00039 0.00048 0.00087 1.92619 A18 1.86950 -0.00013 0.00013 -0.00003 0.00011 1.86960 A19 2.17606 0.00102 0.00042 0.00516 0.00556 2.18163 A20 2.01423 -0.00029 0.00002 -0.00117 -0.00117 2.01306 A21 2.09206 -0.00072 -0.00043 -0.00359 -0.00404 2.08801 A22 2.12614 0.00017 0.00031 0.00194 0.00225 2.12838 A23 2.12722 -0.00014 -0.00028 -0.00164 -0.00192 2.12530 A24 2.02982 -0.00003 -0.00003 -0.00029 -0.00032 2.02950 D1 3.11703 0.00032 -0.00066 0.01146 0.01079 3.12782 D2 -0.00056 0.00010 0.00025 0.00091 0.00116 0.00060 D3 -0.03579 -0.00016 -0.00005 -0.00195 -0.00200 -0.03779 D4 3.12981 -0.00038 0.00086 -0.01250 -0.01163 3.11817 D5 0.04062 -0.00017 0.00109 -0.01220 -0.01111 0.02951 D6 2.19024 -0.00012 0.00130 -0.01030 -0.00900 2.18123 D7 -2.09255 -0.00016 0.00139 -0.01030 -0.00892 -2.10147 D8 -3.12396 0.00003 0.00022 -0.00212 -0.00190 -3.12586 D9 -0.97434 0.00009 0.00043 -0.00023 0.00020 -0.97414 D10 1.02606 0.00004 0.00052 -0.00023 0.00029 1.02635 D11 1.20925 0.00006 0.00180 0.01011 0.01191 1.22115 D12 -2.98989 0.00001 0.00114 0.00967 0.01081 -2.97908 D13 -0.95985 0.00010 0.00123 0.01104 0.01227 -0.94758 D14 -0.93800 -0.00003 0.00141 0.00740 0.00881 -0.92919 D15 1.14605 -0.00008 0.00075 0.00696 0.00771 1.15376 D16 -3.10710 0.00001 0.00084 0.00833 0.00917 -3.09792 D17 -2.94655 0.00000 0.00146 0.00760 0.00906 -2.93749 D18 -0.86250 -0.00005 0.00080 0.00716 0.00796 -0.85454 D19 1.16754 0.00004 0.00089 0.00853 0.00942 1.17696 D20 -2.46639 0.00029 0.00058 0.01802 0.01861 -2.44778 D21 0.71941 -0.00003 0.00047 0.00758 0.00804 0.72745 D22 1.74045 0.00019 0.00119 0.01745 0.01865 1.75910 D23 -1.35694 -0.00013 0.00108 0.00701 0.00808 -1.34885 D24 -0.29850 0.00021 0.00102 0.01720 0.01822 -0.28028 D25 2.88730 -0.00011 0.00091 0.00675 0.00766 2.89495 D26 0.04190 -0.00020 -0.00038 -0.00633 -0.00671 0.03519 D27 -3.09606 -0.00044 -0.00025 -0.01173 -0.01197 -3.10803 D28 3.13745 0.00014 -0.00025 0.00462 0.00436 -3.14138 D29 -0.00051 -0.00010 -0.00012 -0.00078 -0.00090 -0.00141 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.029473 0.001800 NO RMS Displacement 0.010408 0.001200 NO Predicted change in Energy=-2.391325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129979 -0.202559 -0.084377 2 6 0 0.114042 0.110726 1.193484 3 6 0 1.211273 -0.132776 2.206630 4 6 0 2.501504 -0.787088 1.671717 5 6 0 3.308741 0.125033 0.775795 6 6 0 3.930220 -0.251522 -0.321755 7 1 0 -0.713044 0.005567 -0.715793 8 1 0 0.977762 -0.653711 -0.558262 9 1 0 -0.763779 0.582566 1.602320 10 1 0 1.466079 0.813043 2.680063 11 1 0 0.804183 -0.763656 2.993509 12 1 0 3.115835 -1.046672 2.531255 13 1 0 2.267191 -1.711345 1.156178 14 1 0 3.384616 1.146837 1.106706 15 1 0 3.879675 -1.261624 -0.685991 16 1 0 4.515049 0.434865 -0.903836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315800 0.000000 3 C 2.534320 1.513167 0.000000 4 C 3.008267 2.595140 1.542385 0.000000 5 C 3.309342 3.221920 2.552083 1.512043 0.000000 6 C 3.807962 4.121940 3.714768 2.510377 1.316301 7 H 1.073634 2.083378 3.501812 4.081890 4.291138 8 H 1.070907 2.097377 2.823212 2.704143 2.796358 9 H 2.064018 1.077195 2.185803 3.541587 4.180658 10 H 3.233998 2.128655 1.087952 2.156220 2.737699 11 H 3.200432 2.116821 1.087617 2.151413 3.461334 12 H 4.058250 3.484245 2.137275 1.087930 2.119374 13 H 2.895356 2.820884 2.170321 1.083944 2.145182 14 H 3.719168 3.431867 2.751484 2.199816 1.076727 15 H 3.942560 4.426710 4.094133 2.771882 2.094183 16 H 4.506291 4.885967 4.572980 3.490130 2.091013 6 7 8 9 10 6 C 0.000000 7 H 4.667040 0.000000 8 H 2.989096 1.821617 0.000000 9 H 5.141147 2.389382 3.038003 0.000000 10 H 4.026935 4.114904 3.588394 2.487352 0.000000 11 H 4.585342 4.080760 3.557709 2.491230 1.738487 12 H 3.071670 5.129410 3.777683 4.309146 2.490458 13 H 2.661022 3.915848 2.391761 3.827251 3.055576 14 H 2.072099 4.627615 3.436137 4.215829 2.503528 15 H 1.074955 4.764424 2.967654 5.495368 4.632495 16 H 1.073299 5.249058 3.717098 5.845396 4.720547 11 12 13 14 15 11 H 0.000000 12 H 2.374344 0.000000 13 H 2.532645 1.747233 0.000000 14 H 3.724062 2.629271 3.069250 0.000000 15 H 4.821342 3.313658 2.489165 3.042948 0.000000 16 H 5.513281 3.994071 3.728638 2.413931 1.824618 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 1.446963 1.379177 0.164589 2 6 0 1.787790 0.165208 -0.211507 3 6 0 0.957620 -1.094210 -0.091691 4 6 0 -0.455328 -0.926473 0.503618 5 6 0 -1.407976 -0.191861 -0.412396 6 6 0 -2.295072 0.698726 -0.021803 7 1 0 2.121466 2.205746 0.044096 8 1 0 0.487824 1.606614 0.583117 9 1 0 2.761334 0.009313 -0.645395 10 1 0 0.873531 -1.552301 -1.074912 11 1 0 1.510476 -1.800427 0.523547 12 1 0 -0.855631 -1.922817 0.678682 13 1 0 -0.400195 -0.431077 1.466156 14 1 0 -1.349340 -0.464205 -1.452460 15 1 0 -2.385723 0.998071 1.006644 16 1 0 -2.967722 1.167685 -0.714327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7207946 2.3904563 1.8670298 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 220.9153308005 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) = -231.689153451 A.U. after 10 cycles Convg = 0.4613D-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 0.000191963 0.000331868 -0.000197426 2 6 0.000084000 0.000317344 0.000037822 3 6 -0.000321430 -0.000319804 0.000133974 4 6 0.000357579 0.000007653 0.000086267 5 6 0.000047593 -0.000162635 -0.000030846 6 6 -0.000102657 0.000328541 -0.000249413 7 1 -0.000068983 -0.000171046 0.000019001 8 1 -0.000101237 -0.000084950 0.000047679 9 1 -0.000001270 -0.000136263 0.000039638 10 1 -0.000076062 0.000051059 -0.000121992 11 1 0.000061413 0.000071534 0.000071531 12 1 -0.000187646 -0.000007747 -0.000021379 13 1 -0.000006860 -0.000105038 0.000060480 14 1 0.000078367 0.000021322 0.000035779 15 1 0.000041288 -0.000091769 0.000079533 16 1 0.000003942 -0.000050069 0.000009354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357579 RMS 0.000148138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000229568 RMS 0.000081114 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 9.88D-01 RLast= 5.41D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00349 0.00811 0.01885 0.02300 Eigenvalues --- 0.02900 0.03203 0.03288 0.03750 0.04303 Eigenvalues --- 0.04839 0.05451 0.05721 0.09738 0.10059 Eigenvalues --- 0.13117 0.13661 0.14676 0.15965 0.15999 Eigenvalues --- 0.16022 0.16090 0.16489 0.18311 0.21952 Eigenvalues --- 0.22245 0.27704 0.29402 0.32793 0.34984 Eigenvalues --- 0.35207 0.35330 0.35447 0.35726 0.36313 Eigenvalues --- 0.36656 0.36795 0.36839 0.36973 0.38001 Eigenvalues --- 0.62833 0.630321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.86301287D-06. Quartic linear search produced a step of -0.00931. Iteration 1 RMS(Cart)= 0.00709676 RMS(Int)= 0.00002834 Iteration 2 RMS(Cart)= 0.00004251 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48650 0.00011 0.00000 0.00011 0.00011 2.48661 R2 2.02887 0.00001 0.00000 0.00003 0.00003 2.02890 R3 2.02372 -0.00007 0.00000 -0.00018 -0.00019 2.02353 R4 2.85947 0.00000 -0.00001 0.00017 0.00016 2.85963 R5 2.03560 -0.00004 0.00000 -0.00007 -0.00007 2.03553 R6 2.91469 0.00023 -0.00001 0.00107 0.00106 2.91574 R7 2.05593 -0.00003 0.00001 -0.00021 -0.00021 2.05572 R8 2.05530 -0.00001 0.00000 0.00002 0.00002 2.05532 R9 2.85735 0.00016 0.00002 -0.00045 -0.00043 2.85692 R10 2.05589 -0.00012 -0.00001 -0.00014 -0.00015 2.05574 R11 2.04836 0.00006 0.00000 0.00007 0.00007 2.04843 R12 2.48745 0.00005 0.00000 0.00010 0.00010 2.48755 R13 2.03472 0.00004 -0.00001 0.00032 0.00031 2.03503 R14 2.03137 0.00006 0.00000 0.00010 0.00010 2.03147 R15 2.02824 -0.00003 0.00000 -0.00002 -0.00002 2.02822 A1 2.11237 0.00002 0.00000 0.00009 0.00008 2.11245 A2 2.14081 0.00000 0.00000 0.00023 0.00022 2.14103 A3 2.02977 -0.00002 0.00001 -0.00020 -0.00020 2.02957 A4 2.21824 0.00004 0.00001 0.00038 0.00039 2.21863 A5 2.07460 0.00001 0.00001 -0.00023 -0.00023 2.07437 A6 1.99027 -0.00005 -0.00002 -0.00018 -0.00020 1.99007 A7 2.02933 0.00005 -0.00001 0.00097 0.00096 2.03030 A8 1.89789 -0.00017 -0.00002 -0.00138 -0.00140 1.89649 A9 1.88215 0.00010 0.00002 0.00066 0.00067 1.88283 A10 1.90054 0.00007 0.00000 -0.00024 -0.00024 1.90030 A11 1.89436 -0.00005 0.00001 0.00004 0.00005 1.89440 A12 1.85158 0.00000 0.00000 -0.00012 -0.00012 1.85146 A13 1.97815 -0.00008 0.00003 -0.00082 -0.00079 1.97736 A14 1.87505 -0.00004 -0.00001 -0.00047 -0.00049 1.87456 A15 1.92393 -0.00002 -0.00001 0.00007 0.00006 1.92399 A16 1.88662 0.00013 0.00000 0.00067 0.00068 1.88730 A17 1.92619 0.00005 -0.00001 0.00089 0.00089 1.92708 A18 1.86960 -0.00004 0.00000 -0.00035 -0.00035 1.86925 A19 2.18163 0.00016 -0.00005 0.00207 0.00202 2.18364 A20 2.01306 -0.00006 0.00001 -0.00076 -0.00075 2.01231 A21 2.08801 -0.00010 0.00004 -0.00124 -0.00120 2.08681 A22 2.12838 -0.00010 -0.00002 0.00014 0.00012 2.12850 A23 2.12530 0.00008 0.00002 -0.00017 -0.00015 2.12515 A24 2.02950 0.00002 0.00000 0.00003 0.00003 2.02954 D1 3.12782 -0.00020 -0.00010 -0.00557 -0.00567 3.12215 D2 0.00060 -0.00013 -0.00001 -0.00229 -0.00230 -0.00170 D3 -0.03779 0.00007 0.00002 0.00041 0.00043 -0.03736 D4 3.11817 0.00014 0.00011 0.00369 0.00380 3.12198 D5 0.02951 0.00001 0.00010 -0.00108 -0.00098 0.02853 D6 2.18123 0.00000 0.00008 -0.00182 -0.00173 2.17950 D7 -2.10147 -0.00004 0.00008 -0.00232 -0.00223 -2.10370 D8 -3.12586 -0.00006 0.00002 -0.00423 -0.00421 -3.13007 D9 -0.97414 -0.00007 0.00000 -0.00496 -0.00497 -0.97911 D10 1.02635 -0.00010 0.00000 -0.00546 -0.00547 1.02088 D11 1.22115 -0.00013 -0.00011 0.00087 0.00076 1.22191 D12 -2.97908 -0.00005 -0.00010 0.00090 0.00080 -2.97828 D13 -0.94758 -0.00012 -0.00011 0.00025 0.00013 -0.94744 D14 -0.92919 0.00000 -0.00008 0.00220 0.00212 -0.92707 D15 1.15376 0.00009 -0.00007 0.00223 0.00216 1.15592 D16 -3.09792 0.00001 -0.00009 0.00158 0.00149 -3.09643 D17 -2.93749 -0.00001 -0.00008 0.00244 0.00236 -2.93513 D18 -0.85454 0.00008 -0.00007 0.00247 0.00240 -0.85214 D19 1.17696 0.00000 -0.00009 0.00182 0.00173 1.17869 D20 -2.44778 0.00008 -0.00017 0.01518 0.01501 -2.43277 D21 0.72745 0.00005 -0.00007 0.01290 0.01282 0.74027 D22 1.75910 0.00010 -0.00017 0.01582 0.01565 1.77475 D23 -1.34885 0.00006 -0.00008 0.01353 0.01346 -1.33540 D24 -0.28028 0.00003 -0.00017 0.01536 0.01519 -0.26509 D25 2.89495 0.00000 -0.00007 0.01307 0.01300 2.90795 D26 0.03519 -0.00010 0.00006 -0.00410 -0.00403 0.03116 D27 -3.10803 0.00000 0.00011 -0.00212 -0.00201 -3.11003 D28 -3.14138 -0.00007 -0.00004 -0.00171 -0.00175 3.14006 D29 -0.00141 0.00003 0.00001 0.00027 0.00028 -0.00113 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.026390 0.001800 NO RMS Displacement 0.007102 0.001200 NO Predicted change in Energy=-4.941942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132989 -0.203056 -0.086698 2 6 0 0.115678 0.111198 1.190968 3 6 0 1.211424 -0.131600 2.206015 4 6 0 2.502871 -0.788031 1.675039 5 6 0 3.312258 0.122891 0.780216 6 6 0 3.923710 -0.249044 -0.324583 7 1 0 -0.711219 0.000095 -0.718177 8 1 0 0.980860 -0.655091 -0.559358 9 1 0 -0.763774 0.580683 1.598907 10 1 0 1.465854 0.815507 2.676818 11 1 0 0.803039 -0.759812 2.994374 12 1 0 3.114364 -1.046843 2.536733 13 1 0 2.269137 -1.713124 1.160661 14 1 0 3.397554 1.142062 1.117424 15 1 0 3.865710 -1.256388 -0.695441 16 1 0 4.508867 0.438237 -0.905256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315859 0.000000 3 C 2.534691 1.513251 0.000000 4 C 3.010357 2.596465 1.542944 0.000000 5 C 3.311425 3.222884 2.551701 1.511818 0.000000 6 C 3.798456 4.114338 3.711364 2.511529 1.316355 7 H 1.073650 2.083492 3.502114 4.083993 4.295187 8 H 1.070808 2.097470 2.823914 2.706791 2.799130 9 H 2.063902 1.077156 2.185711 3.542618 4.182567 10 H 3.232803 2.127622 1.087842 2.156455 2.736060 11 H 3.201866 2.117403 1.087629 2.151946 3.460902 12 H 4.059921 3.484861 2.137341 1.087853 2.119621 13 H 2.898161 2.822491 2.170885 1.083981 2.145645 14 H 3.730501 3.440756 2.754344 2.199238 1.076891 15 H 3.925975 4.414926 4.090090 2.774142 2.094345 16 H 4.497733 4.878649 4.569229 3.490798 2.090964 6 7 8 9 10 6 C 0.000000 7 H 4.658278 0.000000 8 H 2.979993 1.821435 0.000000 9 H 5.134273 2.389293 3.037926 0.000000 10 H 4.022777 4.114673 3.587577 2.487624 0.000000 11 H 4.584206 4.080866 3.559719 2.489811 1.738331 12 H 3.078743 5.130848 3.780355 4.309096 2.491095 13 H 2.662160 3.917611 2.395320 3.827814 3.055809 14 H 2.071570 4.642794 3.446994 4.226538 2.503959 15 H 1.075007 4.746319 2.949989 5.483701 4.628627 16 H 1.073287 5.241781 3.709696 5.838824 4.715242 11 12 13 14 15 11 H 0.000000 12 H 2.373614 0.000000 13 H 2.533920 1.746973 0.000000 14 H 3.724456 2.624107 3.070388 0.000000 15 H 4.820921 3.324963 2.490536 3.042731 0.000000 16 H 5.511406 3.999674 3.729981 2.412803 1.824672 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 1.444650 1.380016 0.163352 2 6 0 1.785953 0.166159 -0.212876 3 6 0 0.957078 -1.094152 -0.092421 4 6 0 -0.455821 -0.929429 0.505291 5 6 0 -1.410387 -0.196623 -0.409799 6 6 0 -2.288599 0.704456 -0.023028 7 1 0 2.120435 2.206146 0.046955 8 1 0 0.486009 1.607032 0.582995 9 1 0 2.760442 0.010508 -0.644627 10 1 0 0.872047 -1.550203 -1.076387 11 1 0 1.511590 -1.801173 0.520421 12 1 0 -0.853279 -1.926785 0.680596 13 1 0 -0.400262 -0.434668 1.468172 14 1 0 -1.360154 -0.478287 -1.447988 15 1 0 -2.372816 1.012985 1.003304 16 1 0 -2.961260 1.171889 -0.716554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7029764 2.3965330 1.8686855 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 220.9189226570 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) = -231.689158685 A.U. after 9 cycles Convg = 0.6580D-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 -0.000017897 -0.000046188 -0.000013640 2 6 0.000028535 -0.000111294 -0.000033019 3 6 -0.000145901 -0.000084964 0.000033676 4 6 0.000158232 -0.000037620 0.000059441 5 6 0.000043396 0.000155454 -0.000165777 6 6 -0.000009462 0.000076923 0.000002976 7 1 0.000018935 0.000066645 -0.000009835 8 1 0.000004053 0.000022697 0.000025165 9 1 0.000027206 -0.000018809 0.000048893 10 1 0.000045563 0.000079086 0.000014671 11 1 0.000006453 0.000053381 -0.000029272 12 1 -0.000107607 0.000020815 -0.000003044 13 1 -0.000025121 -0.000031663 -0.000021470 14 1 0.000011608 -0.000057933 0.000042574 15 1 -0.000042099 -0.000036358 0.000036862 16 1 0.000004106 -0.000050173 0.000011799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165777 RMS 0.000061996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149566 RMS 0.000045963 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 1.06D+00 RLast= 3.76D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00193 0.00270 0.00734 0.01923 0.02351 Eigenvalues --- 0.02930 0.03215 0.03401 0.03734 0.04666 Eigenvalues --- 0.04905 0.05459 0.05640 0.09609 0.10055 Eigenvalues --- 0.13152 0.13565 0.15115 0.15997 0.16002 Eigenvalues --- 0.16023 0.16172 0.16770 0.19923 0.21940 Eigenvalues --- 0.22845 0.27563 0.29324 0.32867 0.35012 Eigenvalues --- 0.35172 0.35405 0.35518 0.35772 0.36325 Eigenvalues --- 0.36652 0.36795 0.36830 0.36970 0.37906 Eigenvalues --- 0.62890 0.631581000.000001000.000001000.00000 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=-1.88388325D-06. Quartic linear search produced a step of 0.06370. Iteration 1 RMS(Cart)= 0.00340188 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48661 -0.00001 0.00001 -0.00002 -0.00001 2.48660 R2 2.02890 0.00000 0.00000 0.00002 0.00002 2.02892 R3 2.02353 -0.00002 -0.00001 -0.00007 -0.00009 2.02345 R4 2.85963 -0.00007 0.00001 -0.00019 -0.00018 2.85945 R5 2.03553 -0.00001 0.00000 -0.00004 -0.00004 2.03549 R6 2.91574 0.00002 0.00007 0.00020 0.00027 2.91601 R7 2.05572 0.00009 -0.00001 0.00022 0.00021 2.05594 R8 2.05532 -0.00005 0.00000 -0.00016 -0.00016 2.05516 R9 2.85692 0.00010 -0.00003 0.00017 0.00015 2.85707 R10 2.05574 -0.00007 -0.00001 -0.00021 -0.00022 2.05553 R11 2.04843 0.00004 0.00000 0.00013 0.00014 2.04856 R12 2.48755 -0.00006 0.00001 -0.00009 -0.00008 2.48747 R13 2.03503 -0.00004 0.00002 -0.00005 -0.00003 2.03500 R14 2.03147 0.00002 0.00001 0.00007 0.00008 2.03155 R15 2.02822 -0.00004 0.00000 -0.00010 -0.00010 2.02812 A1 2.11245 0.00000 0.00001 0.00000 0.00000 2.11245 A2 2.14103 -0.00003 0.00001 -0.00014 -0.00012 2.14091 A3 2.02957 0.00002 -0.00001 0.00011 0.00010 2.02967 A4 2.21863 0.00004 0.00002 0.00026 0.00029 2.21892 A5 2.07437 0.00004 -0.00001 0.00022 0.00021 2.07458 A6 1.99007 -0.00008 -0.00001 -0.00047 -0.00048 1.98959 A7 2.03030 -0.00004 0.00006 0.00002 0.00008 2.03038 A8 1.89649 0.00002 -0.00009 0.00002 -0.00007 1.89642 A9 1.88283 0.00001 0.00004 -0.00002 0.00002 1.88285 A10 1.90030 0.00000 -0.00002 -0.00013 -0.00015 1.90015 A11 1.89440 0.00002 0.00000 0.00006 0.00006 1.89446 A12 1.85146 0.00000 -0.00001 0.00006 0.00005 1.85151 A13 1.97736 0.00007 -0.00005 0.00019 0.00014 1.97750 A14 1.87456 -0.00007 -0.00003 -0.00061 -0.00064 1.87392 A15 1.92399 -0.00004 0.00000 -0.00033 -0.00032 1.92367 A16 1.88730 0.00004 0.00004 0.00048 0.00052 1.88782 A17 1.92708 -0.00003 0.00006 0.00015 0.00020 1.92728 A18 1.86925 0.00002 -0.00002 0.00011 0.00009 1.86934 A19 2.18364 -0.00015 0.00013 -0.00032 -0.00019 2.18346 A20 2.01231 0.00003 -0.00005 -0.00009 -0.00013 2.01217 A21 2.08681 0.00012 -0.00008 0.00039 0.00032 2.08713 A22 2.12850 -0.00010 0.00001 -0.00054 -0.00054 2.12797 A23 2.12515 0.00008 -0.00001 0.00040 0.00039 2.12554 A24 2.02954 0.00002 0.00000 0.00014 0.00014 2.02968 D1 3.12215 0.00008 -0.00036 0.00239 0.00203 3.12418 D2 -0.00170 0.00004 -0.00015 0.00092 0.00078 -0.00093 D3 -0.03736 0.00000 0.00003 0.00060 0.00063 -0.03673 D4 3.12198 -0.00003 0.00024 -0.00087 -0.00063 3.12135 D5 0.02853 -0.00003 -0.00006 -0.00453 -0.00459 0.02394 D6 2.17950 -0.00005 -0.00011 -0.00467 -0.00478 2.17472 D7 -2.10370 -0.00004 -0.00014 -0.00461 -0.00475 -2.10845 D8 -3.13007 0.00000 -0.00027 -0.00311 -0.00338 -3.13346 D9 -0.97911 -0.00001 -0.00032 -0.00326 -0.00358 -0.98268 D10 1.02088 0.00000 -0.00035 -0.00319 -0.00354 1.01734 D11 1.22191 -0.00002 0.00005 0.00176 0.00181 1.22372 D12 -2.97828 0.00002 0.00005 0.00206 0.00211 -2.97617 D13 -0.94744 -0.00001 0.00001 0.00167 0.00168 -0.94576 D14 -0.92707 -0.00002 0.00013 0.00183 0.00196 -0.92511 D15 1.15592 0.00003 0.00014 0.00213 0.00227 1.15818 D16 -3.09643 0.00000 0.00009 0.00174 0.00184 -3.09460 D17 -2.93513 -0.00002 0.00015 0.00180 0.00195 -2.93319 D18 -0.85214 0.00002 0.00015 0.00210 0.00225 -0.84989 D19 1.17869 -0.00001 0.00011 0.00171 0.00182 1.18052 D20 -2.43277 0.00001 0.00096 0.00480 0.00576 -2.42701 D21 0.74027 0.00003 0.00082 0.00502 0.00584 0.74611 D22 1.77475 0.00003 0.00100 0.00512 0.00612 1.78087 D23 -1.33540 0.00005 0.00086 0.00534 0.00620 -1.32920 D24 -0.26509 -0.00001 0.00097 0.00463 0.00560 -0.25949 D25 2.90795 0.00001 0.00083 0.00485 0.00568 2.91363 D26 0.03116 0.00002 -0.00026 -0.00021 -0.00047 0.03069 D27 -3.11003 0.00003 -0.00013 0.00009 -0.00003 -3.11007 D28 3.14006 -0.00001 -0.00011 -0.00044 -0.00055 3.13951 D29 -0.00113 0.00001 0.00002 -0.00014 -0.00012 -0.00125 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.014091 0.001800 NO RMS Displacement 0.003400 0.001200 NO Predicted change in Energy=-9.613981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134544 -0.203138 -0.087648 2 6 0 0.115514 0.109094 1.190484 3 6 0 1.211367 -0.131063 2.205903 4 6 0 2.503384 -0.787749 1.676221 5 6 0 3.313674 0.122699 0.781603 6 6 0 3.920849 -0.248725 -0.325671 7 1 0 -0.709421 -0.000415 -0.719606 8 1 0 0.984095 -0.651845 -0.560358 9 1 0 -0.765266 0.575807 1.598679 10 1 0 1.465322 0.817267 2.674754 11 1 0 0.803403 -0.757840 2.995501 12 1 0 3.113484 -1.046177 2.538873 13 1 0 2.269750 -1.713145 1.162189 14 1 0 3.403396 1.140623 1.121366 15 1 0 3.858253 -1.255236 -0.698163 16 1 0 4.506976 0.437526 -0.906482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315854 0.000000 3 C 2.534782 1.513157 0.000000 4 C 3.010715 2.596573 1.543084 0.000000 5 C 3.311893 3.224220 2.552003 1.511895 0.000000 6 C 3.794053 4.111852 3.709987 2.511438 1.316310 7 H 1.073660 2.083496 3.502156 4.084360 4.295822 8 H 1.070762 2.097358 2.824016 2.707212 2.797806 9 H 2.064004 1.077135 2.185283 3.542509 4.184576 10 H 3.231572 2.127568 1.087954 2.156553 2.735480 11 H 3.203261 2.117275 1.087543 2.152053 3.460947 12 H 4.059977 3.484340 2.136902 1.087739 2.119987 13 H 2.898504 2.821717 2.170829 1.084053 2.145914 14 H 3.735345 3.446592 2.756518 2.199205 1.076875 15 H 3.917353 4.408682 4.086976 2.773430 2.094034 16 H 4.494342 4.877507 4.568509 3.490850 2.091104 6 7 8 9 10 6 C 0.000000 7 H 4.653627 0.000000 8 H 2.973568 1.821461 0.000000 9 H 5.132509 2.389476 3.037900 0.000000 10 H 4.021008 4.113367 3.585502 2.488325 0.000000 11 H 4.583432 4.082200 3.562025 2.488061 1.738384 12 H 3.081133 5.130878 3.780877 4.308073 2.491450 13 H 2.661650 3.917916 2.397173 3.826376 3.055805 14 H 2.071705 4.648270 3.448790 4.233743 2.504736 15 H 1.075050 4.736949 2.940044 5.477694 4.625793 16 H 1.073233 5.238084 3.703677 5.838792 4.713928 11 12 13 14 15 11 H 0.000000 12 H 2.372366 0.000000 13 H 2.534525 1.746995 0.000000 14 H 3.725118 2.622111 3.070963 0.000000 15 H 4.818990 3.328181 2.488761 3.042651 0.000000 16 H 5.510974 4.001708 3.729607 2.413380 1.824742 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 1.442960 1.380710 0.162099 2 6 0 1.785852 0.166532 -0.211624 3 6 0 0.957197 -1.093981 -0.092962 4 6 0 -0.455734 -0.930466 0.505367 5 6 0 -1.411529 -0.198548 -0.409280 6 6 0 -2.286062 0.706111 -0.022684 7 1 0 2.118292 2.207198 0.045519 8 1 0 0.482994 1.607727 0.578583 9 1 0 2.761396 0.010627 -0.640841 10 1 0 0.871866 -1.548385 -1.077787 11 1 0 1.511937 -1.801919 0.518462 12 1 0 -0.851481 -1.928335 0.680916 13 1 0 -0.399863 -0.435659 1.468287 14 1 0 -1.365409 -0.484275 -1.446532 15 1 0 -2.365805 1.017818 1.003090 16 1 0 -2.960033 1.173047 -0.715189 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6978386 2.3991140 1.8692937 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 220.9293924735 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) = -231.689159874 A.U. after 9 cycles Convg = 0.3095D-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 -0.000004808 0.000036288 -0.000007956 2 6 0.000019303 -0.000022270 -0.000022795 3 6 -0.000055973 -0.000032075 -0.000017439 4 6 0.000018883 -0.000043016 0.000033413 5 6 -0.000004406 0.000095796 -0.000036503 6 6 0.000017873 -0.000035783 0.000012406 7 1 -0.000002660 0.000000462 0.000010714 8 1 -0.000000331 -0.000007010 0.000013172 9 1 -0.000015780 -0.000011427 0.000013329 10 1 0.000007215 0.000023474 -0.000002092 11 1 0.000008083 0.000013561 0.000004516 12 1 0.000020513 0.000008495 -0.000003422 13 1 0.000007788 0.000021093 -0.000022577 14 1 -0.000002567 -0.000035323 0.000020616 15 1 -0.000022954 0.000002627 0.000004978 16 1 0.000009821 -0.000014892 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095796 RMS 0.000024460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098242 RMS 0.000023095 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 Trust test= 1.24D+00 RLast= 1.88D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00193 0.00218 0.00709 0.01924 0.02359 Eigenvalues --- 0.02987 0.03210 0.03406 0.03769 0.04779 Eigenvalues --- 0.04946 0.05465 0.05699 0.09998 0.10186 Eigenvalues --- 0.13102 0.13503 0.14613 0.15993 0.16011 Eigenvalues --- 0.16027 0.16143 0.16528 0.19370 0.21974 Eigenvalues --- 0.22546 0.28017 0.29233 0.33203 0.35081 Eigenvalues --- 0.35259 0.35407 0.35515 0.35836 0.36385 Eigenvalues --- 0.36705 0.36798 0.36866 0.37026 0.37926 Eigenvalues --- 0.63009 0.631651000.000001000.000001000.00000 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=-3.96547673D-07. Quartic linear search produced a step of 0.31010. Iteration 1 RMS(Cart)= 0.00207968 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48660 -0.00002 0.00000 -0.00004 -0.00004 2.48657 R2 2.02892 0.00000 0.00001 -0.00002 -0.00001 2.02891 R3 2.02345 0.00000 -0.00003 0.00001 -0.00001 2.02343 R4 2.85945 0.00000 -0.00006 0.00003 -0.00002 2.85943 R5 2.03549 0.00001 -0.00001 0.00005 0.00003 2.03552 R6 2.91601 0.00004 0.00008 0.00018 0.00026 2.91626 R7 2.05594 0.00002 0.00007 0.00004 0.00011 2.05604 R8 2.05516 -0.00001 -0.00005 -0.00003 -0.00008 2.05508 R9 2.85707 0.00001 0.00005 0.00003 0.00008 2.85715 R10 2.05553 0.00001 -0.00007 0.00004 -0.00003 2.05550 R11 2.04856 -0.00001 0.00004 -0.00004 0.00001 2.04857 R12 2.48747 0.00000 -0.00003 0.00003 0.00000 2.48747 R13 2.03500 -0.00003 -0.00001 -0.00006 -0.00007 2.03492 R14 2.03155 0.00000 0.00003 -0.00001 0.00001 2.03156 R15 2.02812 0.00000 -0.00003 0.00000 -0.00003 2.02808 A1 2.11245 -0.00001 0.00000 -0.00003 -0.00003 2.11242 A2 2.14091 -0.00001 -0.00004 -0.00005 -0.00009 2.14081 A3 2.02967 0.00001 0.00003 0.00010 0.00013 2.02981 A4 2.21892 0.00003 0.00009 0.00004 0.00013 2.21905 A5 2.07458 -0.00001 0.00006 -0.00006 0.00001 2.07458 A6 1.98959 -0.00002 -0.00015 0.00001 -0.00014 1.98945 A7 2.03038 0.00005 0.00003 0.00018 0.00021 2.03059 A8 1.89642 -0.00002 -0.00002 -0.00018 -0.00020 1.89621 A9 1.88285 -0.00001 0.00001 0.00011 0.00012 1.88297 A10 1.90015 -0.00001 -0.00005 0.00001 -0.00004 1.90012 A11 1.89446 -0.00002 0.00002 -0.00010 -0.00008 1.89438 A12 1.85151 0.00001 0.00002 -0.00004 -0.00002 1.85149 A13 1.97750 0.00007 0.00004 0.00022 0.00027 1.97777 A14 1.87392 0.00000 -0.00020 0.00033 0.00013 1.87406 A15 1.92367 -0.00001 -0.00010 -0.00007 -0.00017 1.92350 A16 1.88782 -0.00003 0.00016 -0.00023 -0.00007 1.88775 A17 1.92728 -0.00004 0.00006 -0.00035 -0.00029 1.92699 A18 1.86934 0.00002 0.00003 0.00012 0.00015 1.86948 A19 2.18346 -0.00010 -0.00006 -0.00038 -0.00043 2.18302 A20 2.01217 0.00002 -0.00004 0.00006 0.00002 2.01219 A21 2.08713 0.00008 0.00010 0.00030 0.00040 2.08754 A22 2.12797 -0.00003 -0.00017 -0.00017 -0.00033 2.12763 A23 2.12554 0.00003 0.00012 0.00017 0.00029 2.12583 A24 2.02968 0.00000 0.00004 0.00000 0.00005 2.02972 D1 3.12418 0.00000 0.00063 -0.00036 0.00027 3.12444 D2 -0.00093 0.00000 0.00024 -0.00030 -0.00006 -0.00099 D3 -0.03673 0.00001 0.00019 0.00041 0.00061 -0.03613 D4 3.12135 0.00001 -0.00019 0.00048 0.00028 3.12163 D5 0.02394 -0.00001 -0.00142 -0.00297 -0.00440 0.01955 D6 2.17472 0.00000 -0.00148 -0.00297 -0.00446 2.17026 D7 -2.10845 -0.00001 -0.00147 -0.00305 -0.00452 -2.11297 D8 -3.13346 -0.00001 -0.00105 -0.00303 -0.00408 -3.13754 D9 -0.98268 0.00000 -0.00111 -0.00303 -0.00414 -0.98682 D10 1.01734 -0.00001 -0.00110 -0.00311 -0.00421 1.01313 D11 1.22372 0.00000 0.00056 0.00100 0.00156 1.22528 D12 -2.97617 0.00000 0.00065 0.00106 0.00171 -2.97446 D13 -0.94576 0.00001 0.00052 0.00135 0.00187 -0.94389 D14 -0.92511 0.00000 0.00061 0.00109 0.00170 -0.92341 D15 1.15818 0.00000 0.00070 0.00116 0.00186 1.16004 D16 -3.09460 0.00001 0.00057 0.00145 0.00202 -3.09258 D17 -2.93319 0.00001 0.00060 0.00119 0.00179 -2.93140 D18 -0.84989 0.00000 0.00070 0.00125 0.00195 -0.84794 D19 1.18052 0.00001 0.00057 0.00154 0.00211 1.18262 D20 -2.42701 0.00000 0.00179 -0.00053 0.00126 -2.42575 D21 0.74611 0.00002 0.00181 -0.00011 0.00170 0.74781 D22 1.78087 -0.00002 0.00190 -0.00092 0.00098 1.78185 D23 -1.32920 0.00000 0.00192 -0.00050 0.00142 -1.32778 D24 -0.25949 0.00000 0.00174 -0.00073 0.00101 -0.25849 D25 2.91363 0.00002 0.00176 -0.00031 0.00145 2.91507 D26 0.03069 0.00002 -0.00014 0.00066 0.00051 0.03121 D27 -3.11007 0.00002 -0.00001 0.00030 0.00029 -3.10977 D28 3.13951 0.00000 -0.00017 0.00022 0.00005 3.13956 D29 -0.00125 0.00000 -0.00004 -0.00013 -0.00017 -0.00142 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009351 0.001800 NO RMS Displacement 0.002080 0.001200 NO Predicted change in Energy=-2.694739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134831 -0.202029 -0.088075 2 6 0 0.114728 0.107660 1.190638 3 6 0 1.211267 -0.130629 2.205740 4 6 0 2.503549 -0.787416 1.676431 5 6 0 3.314388 0.122694 0.781897 6 6 0 3.920592 -0.249334 -0.325708 7 1 0 -0.709739 -0.000736 -0.719671 8 1 0 0.985761 -0.647414 -0.561433 9 1 0 -0.767539 0.570859 1.599673 10 1 0 1.464923 0.818599 2.673065 11 1 0 0.804151 -0.756440 2.996481 12 1 0 3.113425 -1.045970 2.539184 13 1 0 2.269848 -1.712668 1.162165 14 1 0 3.405577 1.140239 1.122282 15 1 0 3.856038 -1.255713 -0.698243 16 1 0 4.507524 0.435980 -0.906782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315834 0.000000 3 C 2.534837 1.513146 0.000000 4 C 3.011143 2.596849 1.543221 0.000000 5 C 3.312382 3.225697 2.552375 1.511936 0.000000 6 C 3.793507 4.112341 3.709820 2.511195 1.316312 7 H 1.073654 2.083453 3.502166 4.084776 4.296922 8 H 1.070755 2.097281 2.824034 2.707640 2.796445 9 H 2.064006 1.077152 2.185194 3.542713 4.187091 10 H 3.230282 2.127452 1.088011 2.156689 2.735200 11 H 3.204660 2.117319 1.087499 2.152079 3.461004 12 H 4.060387 3.484483 2.137110 1.087723 2.119957 13 H 2.898867 2.821161 2.170828 1.084056 2.145745 14 H 3.736900 3.449721 2.757532 2.199224 1.076836 15 H 3.915346 4.407273 4.085798 2.772653 2.093850 16 H 4.494194 4.878896 4.568824 3.490788 2.091258 6 7 8 9 10 6 C 0.000000 7 H 4.653706 0.000000 8 H 2.971072 1.821525 0.000000 9 H 5.134041 2.389439 3.037865 0.000000 10 H 4.020377 4.112314 3.583402 2.489465 0.000000 11 H 4.583263 4.083226 3.564214 2.486565 1.738380 12 H 3.081193 5.131202 3.781485 4.307980 2.492408 13 H 2.660839 3.917903 2.398841 3.825131 3.055820 14 H 2.071914 4.650854 3.447624 4.238748 2.504898 15 H 1.075057 4.735161 2.937215 5.476700 4.624491 16 H 1.073216 5.238852 3.700788 5.841814 4.713717 11 12 13 14 15 11 H 0.000000 12 H 2.371855 0.000000 13 H 2.535223 1.747080 0.000000 14 H 3.725242 2.621540 3.070920 0.000000 15 H 4.818119 3.328123 2.487152 3.042666 0.000000 16 H 5.511107 4.001796 3.728864 2.413995 1.824760 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 1.442796 1.380981 0.160837 2 6 0 1.786595 0.166268 -0.210230 3 6 0 0.957154 -1.093881 -0.093340 4 6 0 -0.455915 -0.930593 0.505077 5 6 0 -1.412180 -0.198870 -0.409303 6 6 0 -2.285772 0.706429 -0.022072 7 1 0 2.118819 2.207087 0.045623 8 1 0 0.481540 1.608649 0.573961 9 1 0 2.763578 0.009537 -0.635903 10 1 0 0.871712 -1.546743 -1.078928 11 1 0 1.511333 -1.803082 0.517049 12 1 0 -0.851535 -1.928456 0.680848 13 1 0 -0.399949 -0.435467 1.467832 14 1 0 -1.367410 -0.485658 -1.446281 15 1 0 -2.363559 1.018740 1.003676 16 1 0 -2.960598 1.173392 -0.713699 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6983220 2.3989550 1.8688549 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 220.9232421118 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) = -231.689160171 A.U. after 9 cycles Convg = 0.1831D-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 -0.000005726 -0.000007018 -0.000012586 2 6 0.000012862 -0.000018369 0.000007044 3 6 0.000032064 0.000008092 -0.000012122 4 6 -0.000052717 -0.000008262 -0.000017482 5 6 -0.000006745 0.000034302 0.000004502 6 6 -0.000006200 -0.000032521 0.000001859 7 1 -0.000000416 0.000003777 0.000002022 8 1 -0.000000818 0.000004052 0.000002136 9 1 -0.000002515 0.000000407 0.000003319 10 1 0.000004066 -0.000006347 0.000005386 11 1 -0.000009406 -0.000003084 0.000006034 12 1 0.000012182 0.000011981 0.000007283 13 1 0.000003322 0.000008554 0.000001502 14 1 0.000006913 -0.000004556 0.000001733 15 1 0.000003836 0.000006757 -0.000004438 16 1 0.000009298 0.000002236 0.000003809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052717 RMS 0.000013304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033334 RMS 0.000009256 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 Trust test= 1.10D+00 RLast= 1.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00180 0.00215 0.00696 0.01917 0.02304 Eigenvalues --- 0.02919 0.03255 0.03429 0.03759 0.04911 Eigenvalues --- 0.04947 0.05465 0.05779 0.10004 0.10149 Eigenvalues --- 0.13196 0.13716 0.14803 0.15943 0.16004 Eigenvalues --- 0.16025 0.16189 0.16458 0.18443 0.21966 Eigenvalues --- 0.22553 0.28096 0.29408 0.33436 0.35123 Eigenvalues --- 0.35264 0.35410 0.35528 0.36094 0.36371 Eigenvalues --- 0.36716 0.36801 0.36860 0.37134 0.37929 Eigenvalues --- 0.63051 0.632701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.73470879D-08. Quartic linear search produced a step of 0.11568. Iteration 1 RMS(Cart)= 0.00055728 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48657 0.00001 0.00000 0.00002 0.00001 2.48658 R2 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R3 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 R4 2.85943 -0.00001 0.00000 -0.00003 -0.00003 2.85940 R5 2.03552 0.00000 0.00000 0.00001 0.00001 2.03553 R6 2.91626 -0.00003 0.00003 -0.00014 -0.00011 2.91616 R7 2.05604 0.00000 0.00001 -0.00001 0.00000 2.05604 R8 2.05508 0.00001 -0.00001 0.00003 0.00002 2.05509 R9 2.85715 0.00000 0.00001 0.00004 0.00005 2.85720 R10 2.05550 0.00001 0.00000 0.00002 0.00002 2.05552 R11 2.04857 -0.00001 0.00000 -0.00002 -0.00002 2.04855 R12 2.48747 0.00001 0.00000 0.00002 0.00002 2.48749 R13 2.03492 0.00000 -0.00001 -0.00001 -0.00001 2.03491 R14 2.03156 -0.00001 0.00000 -0.00001 -0.00001 2.03155 R15 2.02808 0.00000 0.00000 0.00001 0.00001 2.02809 A1 2.11242 0.00000 0.00000 -0.00001 -0.00002 2.11240 A2 2.14081 0.00000 -0.00001 0.00000 -0.00002 2.14080 A3 2.02981 0.00000 0.00002 0.00002 0.00003 2.02984 A4 2.21905 0.00002 0.00002 0.00003 0.00005 2.21910 A5 2.07458 -0.00001 0.00000 -0.00001 -0.00001 2.07458 A6 1.98945 -0.00001 -0.00002 -0.00003 -0.00004 1.98941 A7 2.03059 0.00000 0.00002 -0.00005 -0.00003 2.03056 A8 1.89621 0.00001 -0.00002 0.00009 0.00007 1.89628 A9 1.88297 -0.00001 0.00001 -0.00006 -0.00005 1.88292 A10 1.90012 0.00000 0.00000 0.00003 0.00003 1.90015 A11 1.89438 0.00000 -0.00001 0.00001 0.00000 1.89438 A12 1.85149 0.00000 0.00000 -0.00002 -0.00003 1.85146 A13 1.97777 0.00003 0.00003 0.00012 0.00015 1.97792 A14 1.87406 -0.00001 0.00002 -0.00008 -0.00006 1.87399 A15 1.92350 -0.00001 -0.00002 0.00005 0.00003 1.92352 A16 1.88775 -0.00002 -0.00001 -0.00016 -0.00017 1.88758 A17 1.92699 -0.00001 -0.00003 0.00002 -0.00001 1.92698 A18 1.86948 0.00001 0.00002 0.00004 0.00005 1.86954 A19 2.18302 -0.00002 -0.00005 -0.00008 -0.00013 2.18289 A20 2.01219 0.00001 0.00000 0.00006 0.00006 2.01226 A21 2.08754 0.00001 0.00005 0.00001 0.00006 2.08759 A22 2.12763 0.00001 -0.00004 0.00007 0.00003 2.12767 A23 2.12583 -0.00001 0.00003 -0.00005 -0.00001 2.12581 A24 2.02972 0.00000 0.00001 -0.00002 -0.00002 2.02971 D1 3.12444 0.00000 0.00003 0.00010 0.00013 3.12457 D2 -0.00099 0.00000 -0.00001 0.00002 0.00001 -0.00098 D3 -0.03613 0.00000 0.00007 -0.00005 0.00002 -0.03611 D4 3.12163 0.00000 0.00003 -0.00013 -0.00010 3.12153 D5 0.01955 0.00000 -0.00051 -0.00048 -0.00098 0.01856 D6 2.17026 0.00000 -0.00052 -0.00039 -0.00091 2.16935 D7 -2.11297 0.00000 -0.00052 -0.00041 -0.00093 -2.11390 D8 -3.13754 0.00000 -0.00047 -0.00040 -0.00087 -3.13841 D9 -0.98682 0.00000 -0.00048 -0.00031 -0.00079 -0.98762 D10 1.01313 0.00000 -0.00049 -0.00033 -0.00081 1.01231 D11 1.22528 0.00001 0.00018 0.00021 0.00039 1.22567 D12 -2.97446 0.00000 0.00020 0.00003 0.00023 -2.97423 D13 -0.94389 0.00000 0.00022 0.00006 0.00027 -0.94362 D14 -0.92341 0.00000 0.00020 0.00010 0.00030 -0.92311 D15 1.16004 -0.00001 0.00022 -0.00008 0.00013 1.16018 D16 -3.09258 -0.00001 0.00023 -0.00006 0.00018 -3.09240 D17 -2.93140 0.00001 0.00021 0.00010 0.00031 -2.93109 D18 -0.84794 0.00000 0.00023 -0.00008 0.00015 -0.84780 D19 1.18262 0.00000 0.00024 -0.00005 0.00019 1.18281 D20 -2.42575 -0.00001 0.00015 -0.00071 -0.00056 -2.42631 D21 0.74781 0.00000 0.00020 -0.00034 -0.00014 0.74767 D22 1.78185 -0.00001 0.00011 -0.00058 -0.00046 1.78139 D23 -1.32778 0.00000 0.00016 -0.00021 -0.00004 -1.32782 D24 -0.25849 0.00000 0.00012 -0.00054 -0.00042 -0.25891 D25 2.91507 0.00001 0.00017 -0.00017 0.00000 2.91507 D26 0.03121 0.00001 0.00006 0.00018 0.00024 0.03145 D27 -3.10977 0.00001 0.00003 0.00043 0.00046 -3.10931 D28 3.13956 0.00000 0.00001 -0.00020 -0.00020 3.13936 D29 -0.00142 0.00000 -0.00002 0.00005 0.00003 -0.00140 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002252 0.001800 NO RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-2.689554D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134634 -0.201724 -0.088056 2 6 0 0.114444 0.107328 1.190817 3 6 0 1.211242 -0.130560 2.205709 4 6 0 2.503427 -0.787278 1.676241 5 6 0 3.314358 0.122765 0.781676 6 6 0 3.920918 -0.249615 -0.325628 7 1 0 -0.710136 -0.000671 -0.719461 8 1 0 0.985856 -0.646222 -0.561717 9 1 0 -0.768101 0.569737 1.600159 10 1 0 1.464876 0.818770 2.672842 11 1 0 0.804362 -0.756287 2.996651 12 1 0 3.113413 -1.045740 2.538956 13 1 0 2.269718 -1.712536 1.162014 14 1 0 3.405609 1.140334 1.121948 15 1 0 3.856448 -1.256081 -0.697927 16 1 0 4.508255 0.435464 -0.906580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315841 0.000000 3 C 2.534859 1.513130 0.000000 4 C 3.011113 2.596766 1.543164 0.000000 5 C 3.312457 3.226001 2.552477 1.511963 0.000000 6 C 3.794033 4.112938 3.710012 2.511143 1.316322 7 H 1.073653 2.083449 3.502169 4.084743 4.297115 8 H 1.070753 2.097277 2.824067 2.707651 2.796063 9 H 2.064013 1.077157 2.185156 3.542622 4.187621 10 H 3.230094 2.127489 1.088012 2.156662 2.735236 11 H 3.204917 2.117275 1.087508 2.152038 3.461059 12 H 4.060380 3.484373 2.137022 1.087733 2.119863 13 H 2.898933 2.820982 2.170787 1.084045 2.145754 14 H 3.736911 3.450161 2.757708 2.199286 1.076828 15 H 3.916059 4.407815 4.085954 2.772565 2.093873 16 H 4.494948 4.879787 4.569138 3.490759 2.091263 6 7 8 9 10 6 C 0.000000 7 H 4.654433 0.000000 8 H 2.971132 1.821540 0.000000 9 H 5.134870 2.389427 3.037866 0.000000 10 H 4.020499 4.112162 3.583020 2.489749 0.000000 11 H 4.583359 4.083398 3.564693 2.486195 1.738371 12 H 3.080864 5.131177 3.781573 4.307813 2.492388 13 H 2.660767 3.917902 2.399287 3.824798 3.055795 14 H 2.071950 4.651025 3.446987 4.239589 2.505019 15 H 1.075052 4.736055 2.937819 5.477341 4.624577 16 H 1.073221 5.239927 3.700848 5.843090 4.713952 11 12 13 14 15 11 H 0.000000 12 H 2.371705 0.000000 13 H 2.535266 1.747115 0.000000 14 H 3.725341 2.621490 3.070948 0.000000 15 H 4.818188 3.327726 2.487056 3.042697 0.000000 16 H 5.511289 4.001409 3.728812 2.414041 1.824750 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 1.442964 1.381016 0.160547 2 6 0 1.786868 0.166126 -0.209869 3 6 0 0.957153 -1.093861 -0.093386 4 6 0 -0.455868 -0.930395 0.504952 5 6 0 -1.412223 -0.198684 -0.409387 6 6 0 -2.286118 0.706213 -0.021866 7 1 0 2.119211 2.206972 0.045579 8 1 0 0.481388 1.608961 0.572767 9 1 0 2.764163 0.009117 -0.634736 10 1 0 0.871711 -1.546533 -1.079063 11 1 0 1.511152 -1.803297 0.516908 12 1 0 -0.851594 -1.928244 0.680630 13 1 0 -0.399902 -0.435296 1.467707 14 1 0 -1.367521 -0.485384 -1.446384 15 1 0 -2.363952 1.018279 1.003948 16 1 0 -2.961311 1.172936 -0.713305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6994960 2.3984835 1.8686019 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 220.9204314239 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) = -231.689160200 A.U. after 7 cycles Convg = 0.9695D-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 0.000000802 0.000000895 -0.000001403 2 6 0.000000250 0.000000895 0.000002532 3 6 0.000012483 0.000000030 -0.000008614 4 6 -0.000018308 0.000006385 -0.000004941 5 6 0.000001660 -0.000003093 0.000005298 6 6 0.000004803 -0.000010984 0.000008439 7 1 -0.000001144 -0.000000141 0.000001245 8 1 -0.000000569 -0.000000881 0.000000803 9 1 -0.000002562 -0.000001511 -0.000001042 10 1 -0.000000095 -0.000002538 0.000001292 11 1 -0.000003706 -0.000001354 0.000001797 12 1 0.000009074 0.000001147 0.000001749 13 1 0.000001410 0.000002985 0.000000658 14 1 -0.000000848 0.000000650 -0.000002225 15 1 -0.000001924 0.000004063 -0.000003909 16 1 -0.000001326 0.000003450 -0.000001681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018308 RMS 0.000004774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008749 RMS 0.000002833 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 Trust test= 1.10D+00 RLast= 2.54D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00176 0.00217 0.00680 0.01942 0.02306 Eigenvalues --- 0.02839 0.03295 0.03714 0.03775 0.04843 Eigenvalues --- 0.04962 0.05457 0.05654 0.09941 0.10049 Eigenvalues --- 0.13221 0.13737 0.14984 0.15864 0.16008 Eigenvalues --- 0.16023 0.16299 0.16570 0.18091 0.21795 Eigenvalues --- 0.22604 0.26566 0.29381 0.33582 0.35120 Eigenvalues --- 0.35207 0.35396 0.35528 0.36112 0.36382 Eigenvalues --- 0.36711 0.36802 0.36848 0.37073 0.37752 Eigenvalues --- 0.63061 0.634581000.000001000.000001000.00000 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= 0.00000000D+00. Quartic linear search produced a step of 0.10523. Iteration 1 RMS(Cart)= 0.00011282 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48658 0.00000 0.00000 0.00000 0.00000 2.48658 R2 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R3 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 R4 2.85940 0.00000 0.00000 0.00000 0.00000 2.85940 R5 2.03553 0.00000 0.00000 0.00000 0.00000 2.03554 R6 2.91616 -0.00001 -0.00001 -0.00003 -0.00004 2.91612 R7 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R8 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R9 2.85720 -0.00001 0.00001 -0.00001 -0.00001 2.85719 R10 2.05552 0.00001 0.00000 0.00002 0.00002 2.05554 R11 2.04855 0.00000 0.00000 -0.00001 -0.00001 2.04854 R12 2.48749 0.00000 0.00000 0.00000 0.00000 2.48749 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.03155 0.00000 0.00000 -0.00001 -0.00001 2.03155 R15 2.02809 0.00000 0.00000 0.00001 0.00001 2.02810 A1 2.11240 0.00000 0.00000 -0.00001 -0.00001 2.11239 A2 2.14080 0.00000 0.00000 0.00000 0.00000 2.14080 A3 2.02984 0.00000 0.00000 0.00001 0.00001 2.02985 A4 2.21910 0.00000 0.00001 -0.00001 0.00000 2.21910 A5 2.07458 0.00000 0.00000 -0.00001 -0.00001 2.07457 A6 1.98941 0.00000 0.00000 0.00002 0.00001 1.98942 A7 2.03056 0.00001 0.00000 0.00000 0.00000 2.03057 A8 1.89628 0.00000 0.00001 0.00002 0.00003 1.89631 A9 1.88292 0.00000 -0.00001 -0.00003 -0.00003 1.88288 A10 1.90015 0.00000 0.00000 0.00001 0.00001 1.90016 A11 1.89438 0.00000 0.00000 0.00000 0.00000 1.89439 A12 1.85146 0.00000 0.00000 -0.00001 -0.00001 1.85145 A13 1.97792 0.00001 0.00002 0.00003 0.00005 1.97797 A14 1.87399 0.00000 -0.00001 0.00002 0.00002 1.87401 A15 1.92352 0.00000 0.00000 0.00000 0.00000 1.92353 A16 1.88758 -0.00001 -0.00002 -0.00005 -0.00006 1.88751 A17 1.92698 0.00000 0.00000 -0.00001 -0.00001 1.92697 A18 1.86954 0.00000 0.00001 0.00000 0.00001 1.86955 A19 2.18289 0.00000 -0.00001 0.00000 -0.00001 2.18288 A20 2.01226 0.00000 0.00001 0.00001 0.00001 2.01227 A21 2.08759 0.00000 0.00001 -0.00001 0.00000 2.08759 A22 2.12767 0.00001 0.00000 0.00003 0.00003 2.12769 A23 2.12581 0.00000 0.00000 -0.00002 -0.00002 2.12579 A24 2.02971 0.00000 0.00000 0.00000 -0.00001 2.02970 D1 3.12457 0.00000 0.00001 -0.00005 -0.00003 3.12454 D2 -0.00098 0.00000 0.00000 0.00002 0.00002 -0.00095 D3 -0.03611 0.00000 0.00000 0.00000 0.00001 -0.03610 D4 3.12153 0.00000 -0.00001 0.00007 0.00006 3.12159 D5 0.01856 0.00000 -0.00010 -0.00003 -0.00014 0.01843 D6 2.16935 0.00000 -0.00010 0.00000 -0.00010 2.16925 D7 -2.11390 0.00000 -0.00010 -0.00002 -0.00012 -2.11402 D8 -3.13841 0.00000 -0.00009 -0.00010 -0.00019 -3.13860 D9 -0.98762 0.00000 -0.00008 -0.00007 -0.00015 -0.98777 D10 1.01231 0.00000 -0.00009 -0.00008 -0.00017 1.01214 D11 1.22567 0.00000 0.00004 0.00001 0.00005 1.22572 D12 -2.97423 0.00000 0.00002 -0.00001 0.00001 -2.97422 D13 -0.94362 0.00000 0.00003 0.00000 0.00003 -0.94359 D14 -0.92311 0.00000 0.00003 -0.00003 0.00000 -0.92311 D15 1.16018 0.00000 0.00001 -0.00005 -0.00004 1.16014 D16 -3.09240 0.00000 0.00002 -0.00003 -0.00002 -3.09242 D17 -2.93109 0.00000 0.00003 -0.00002 0.00001 -2.93108 D18 -0.84780 0.00000 0.00002 -0.00005 -0.00003 -0.84783 D19 1.18281 0.00000 0.00002 -0.00003 -0.00001 1.18280 D20 -2.42631 0.00000 -0.00006 -0.00011 -0.00017 -2.42648 D21 0.74767 0.00000 -0.00001 -0.00013 -0.00015 0.74752 D22 1.78139 0.00000 -0.00005 -0.00013 -0.00018 1.78121 D23 -1.32782 0.00000 0.00000 -0.00015 -0.00016 -1.32798 D24 -0.25891 0.00000 -0.00004 -0.00009 -0.00014 -0.25905 D25 2.91507 0.00000 0.00000 -0.00012 -0.00012 2.91495 D26 0.03145 0.00000 0.00003 0.00012 0.00015 0.03159 D27 -3.10931 0.00000 0.00005 -0.00008 -0.00003 -3.10934 D28 3.13936 0.00000 -0.00002 0.00015 0.00013 3.13949 D29 -0.00140 0.00000 0.00000 -0.00005 -0.00005 -0.00145 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-2.383917D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0708 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5131 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0772 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5432 -DE/DX = 0.0 ! ! R7 R(3,10) 1.088 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.512 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0877 -DE/DX = 0.0 ! ! R11 R(4,13) 1.084 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0751 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.0318 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.6587 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.3011 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.1449 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.8646 -DE/DX = 0.0 ! ! A6 A(3,2,9) 113.9848 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.3428 -DE/DX = 0.0 ! ! A8 A(2,3,10) 108.649 -DE/DX = 0.0 ! ! A9 A(2,3,11) 107.8831 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.8705 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.5402 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.0809 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.3264 -DE/DX = 0.0 ! ! A14 A(3,4,12) 107.3719 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.2098 -DE/DX = 0.0 ! ! A16 A(5,4,12) 108.1502 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.408 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.1167 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.0704 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.2938 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6102 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.9062 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8002 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2936 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.0249 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -0.0559 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -2.0687 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 178.8504 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 1.0635 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 124.2948 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -121.1178 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) -179.8175 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -56.5863 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 58.0012 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 70.2257 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -170.4106 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -54.0652 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -52.8905 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 66.4732 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -177.1814 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -167.9389 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -48.5752 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 67.7702 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -139.0175 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 42.8381 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 102.0659 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -76.0785 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -14.8344 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 167.0212 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 1.8017 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -178.1503 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 179.872 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -0.08 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134634 -0.201724 -0.088056 2 6 0 0.114444 0.107328 1.190817 3 6 0 1.211242 -0.130560 2.205709 4 6 0 2.503427 -0.787278 1.676241 5 6 0 3.314358 0.122765 0.781676 6 6 0 3.920918 -0.249615 -0.325628 7 1 0 -0.710136 -0.000671 -0.719461 8 1 0 0.985856 -0.646222 -0.561717 9 1 0 -0.768101 0.569737 1.600159 10 1 0 1.464876 0.818770 2.672842 11 1 0 0.804362 -0.756287 2.996651 12 1 0 3.113413 -1.045740 2.538956 13 1 0 2.269718 -1.712536 1.162014 14 1 0 3.405609 1.140334 1.121948 15 1 0 3.856448 -1.256081 -0.697927 16 1 0 4.508255 0.435464 -0.906580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315841 0.000000 3 C 2.534859 1.513130 0.000000 4 C 3.011113 2.596766 1.543164 0.000000 5 C 3.312457 3.226001 2.552477 1.511963 0.000000 6 C 3.794033 4.112938 3.710012 2.511143 1.316322 7 H 1.073653 2.083449 3.502169 4.084743 4.297115 8 H 1.070753 2.097277 2.824067 2.707651 2.796063 9 H 2.064013 1.077157 2.185156 3.542622 4.187621 10 H 3.230094 2.127489 1.088012 2.156662 2.735236 11 H 3.204917 2.117275 1.087508 2.152038 3.461059 12 H 4.060380 3.484373 2.137022 1.087733 2.119863 13 H 2.898933 2.820982 2.170787 1.084045 2.145754 14 H 3.736911 3.450161 2.757708 2.199286 1.076828 15 H 3.916059 4.407815 4.085954 2.772565 2.093873 16 H 4.494948 4.879787 4.569138 3.490759 2.091263 6 7 8 9 10 6 C 0.000000 7 H 4.654433 0.000000 8 H 2.971132 1.821540 0.000000 9 H 5.134870 2.389427 3.037866 0.000000 10 H 4.020499 4.112162 3.583020 2.489749 0.000000 11 H 4.583359 4.083398 3.564693 2.486195 1.738371 12 H 3.080864 5.131177 3.781573 4.307813 2.492388 13 H 2.660767 3.917902 2.399287 3.824798 3.055795 14 H 2.071950 4.651025 3.446987 4.239589 2.505019 15 H 1.075052 4.736055 2.937819 5.477341 4.624577 16 H 1.073221 5.239927 3.700848 5.843090 4.713952 11 12 13 14 15 11 H 0.000000 12 H 2.371705 0.000000 13 H 2.535266 1.747115 0.000000 14 H 3.725341 2.621490 3.070948 0.000000 15 H 4.818188 3.327726 2.487056 3.042697 0.000000 16 H 5.511289 4.001409 3.728812 2.414041 1.824750 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 1.442964 1.381016 0.160547 2 6 0 1.786868 0.166126 -0.209869 3 6 0 0.957153 -1.093861 -0.093386 4 6 0 -0.455868 -0.930395 0.504952 5 6 0 -1.412223 -0.198684 -0.409387 6 6 0 -2.286118 0.706213 -0.021866 7 1 0 2.119211 2.206972 0.045579 8 1 0 0.481388 1.608961 0.572767 9 1 0 2.764163 0.009117 -0.634736 10 1 0 0.871711 -1.546533 -1.079063 11 1 0 1.511152 -1.803297 0.516908 12 1 0 -0.851594 -1.928244 0.680630 13 1 0 -0.399902 -0.435296 1.467707 14 1 0 -1.367521 -0.485384 -1.446384 15 1 0 -2.363952 1.018279 1.003948 16 1 0 -2.961311 1.172936 -0.713305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6994960 2.3984835 1.8686019 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16833 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65624 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29063 0.30543 Alpha virt. eigenvalues -- 0.32662 0.34768 0.35551 0.36305 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42511 0.50953 0.52382 Alpha virt. eigenvalues -- 0.59568 0.61771 0.87420 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96030 0.97485 1.02560 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08890 1.09457 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23741 1.29958 1.34394 1.34917 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39579 1.41214 1.43922 Alpha virt. eigenvalues -- 1.45568 1.48264 1.57863 1.63413 1.67195 Alpha virt. eigenvalues -- 1.73035 1.77553 2.02163 2.05144 2.26909 Alpha virt. eigenvalues -- 2.57191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207948 0.547563 -0.069260 -0.002010 -0.003295 -0.001602 2 C 0.547563 5.253990 0.263886 -0.071124 0.004361 0.000093 3 C -0.069260 0.263886 5.439359 0.254149 -0.084700 0.001826 4 C -0.002010 -0.071124 0.254149 5.445784 0.264617 -0.079093 5 C -0.003295 0.004361 -0.084700 0.264617 5.271377 0.546560 6 C -0.001602 0.000093 0.001826 -0.079093 0.546560 5.197723 7 H 0.396975 -0.052783 0.002569 -0.000002 0.000031 0.000015 8 H 0.394870 -0.048625 -0.003630 -0.001657 0.001548 0.002509 9 H -0.045005 0.404301 -0.042550 0.002197 -0.000058 0.000000 10 H 0.001096 -0.049254 0.382864 -0.043154 -0.002435 0.000102 11 H 0.000785 -0.050224 0.388651 -0.040384 0.003670 -0.000045 12 H -0.000061 0.003430 -0.046789 0.388917 -0.050407 -0.000593 13 H 0.001616 -0.001168 -0.039262 0.390942 -0.049044 0.001949 14 H -0.000007 0.000289 -0.000977 -0.040464 0.398270 -0.039813 15 H -0.000025 -0.000004 0.000025 -0.001588 -0.055826 0.400340 16 H 0.000009 0.000000 -0.000067 0.002574 -0.050903 0.396762 7 8 9 10 11 12 1 C 0.396975 0.394870 -0.045005 0.001096 0.000785 -0.000061 2 C -0.052783 -0.048625 0.404301 -0.049254 -0.050224 0.003430 3 C 0.002569 -0.003630 -0.042550 0.382864 0.388651 -0.046789 4 C -0.000002 -0.001657 0.002197 -0.043154 -0.040384 0.388917 5 C 0.000031 0.001548 -0.000058 -0.002435 0.003670 -0.050407 6 C 0.000015 0.002509 0.000000 0.000102 -0.000045 -0.000593 7 H 0.469746 -0.021077 -0.002799 -0.000053 -0.000055 0.000000 8 H -0.021077 0.450785 0.002184 0.000062 0.000054 0.000124 9 H -0.002799 0.002184 0.466376 -0.000601 -0.000553 -0.000030 10 H -0.000053 0.000062 -0.000601 0.519211 -0.029125 -0.000899 11 H -0.000055 0.000054 -0.000553 -0.029125 0.507669 -0.002448 12 H 0.000000 0.000124 -0.000030 -0.000899 -0.002448 0.501111 13 H -0.000025 0.000411 0.000004 0.003138 -0.001614 -0.023218 14 H 0.000000 0.000087 -0.000009 0.002456 -0.000016 0.000518 15 H 0.000000 0.000276 0.000000 0.000003 0.000000 0.000127 16 H 0.000000 0.000011 0.000000 0.000000 0.000000 -0.000070 13 14 15 16 1 C 0.001616 -0.000007 -0.000025 0.000009 2 C -0.001168 0.000289 -0.000004 0.000000 3 C -0.039262 -0.000977 0.000025 -0.000067 4 C 0.390942 -0.040464 -0.001588 0.002574 5 C -0.049044 0.398270 -0.055826 -0.050903 6 C 0.001949 -0.039813 0.400340 0.396762 7 H -0.000025 0.000000 0.000000 0.000000 8 H 0.000411 0.000087 0.000276 0.000011 9 H 0.000004 -0.000009 0.000000 0.000000 10 H 0.003138 0.002456 0.000003 0.000000 11 H -0.001614 -0.000016 0.000000 0.000000 12 H -0.023218 0.000518 0.000127 -0.000070 13 H 0.491476 0.002112 0.002022 0.000043 14 H 0.002112 0.456243 0.002297 -0.002192 15 H 0.002022 0.002297 0.472056 -0.021718 16 H 0.000043 -0.002192 -0.021718 0.465345 Mulliken atomic charges: 1 1 C -0.429597 2 C -0.204731 3 C -0.446094 4 C -0.469705 5 C -0.193765 6 C -0.426733 7 H 0.207459 8 H 0.222067 9 H 0.216544 10 H 0.216588 11 H 0.223633 12 H 0.230288 13 H 0.220619 14 H 0.221205 15 H 0.202016 16 H 0.210205 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000070 2 C 0.011813 3 C -0.005873 4 C -0.018799 5 C 0.027441 6 C -0.014512 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): = 702.2684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5198 Z= -0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0988 YY= -37.8968 ZZ= -38.9858 XY= -1.4897 XZ= -0.7029 YZ= 0.9621 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4383 YY= 0.7637 ZZ= -0.3253 XY= -1.4897 XZ= -0.7029 YZ= 0.9621 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2921 YYY= 0.1512 ZZZ= -0.6328 XYY= 1.6967 XXY= 5.1654 XXZ= -4.5789 XZZ= -4.2995 YZZ= -1.6717 YYZ= 1.5571 XYZ= -0.5764 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4308 YYYY= -260.9280 ZZZZ= -88.6487 XXXY= -16.2466 XXXZ= -5.1109 YYYX= 5.9769 YYYZ= 0.4065 ZZZX= -0.1254 ZZZY= 3.3089 XXYY= -137.9745 XXZZ= -116.5446 YYZZ= -60.3686 XXYZ= -2.5649 YYXZ= 0.1674 ZZXY= -5.1082 N-N= 2.209204314239D+02 E-N=-9.800699361070D+02 KE= 2.312718406891D+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=1.31584099 B2=1.51313009 B3=1.54316421 B4=1.51196333 B5=1.31632198 B6=1.0736528 B7=1.07075331 B8=1.07715749 B9=1.08801212 B10=1.08750825 B11=1.08773339 B12=1.08404478 B13=1.0768279 B14=1.07505179 B15=1.07322107 A1=127.14492816 A2=116.34277219 A3=113.32636534 A4=125.07041358 A5=121.03179386 A6=122.65866579 A7=118.86461436 A8=108.64903766 A9=107.88313953 A10=107.37194716 A11=110.2098321 A12=115.2938436 A13=121.90623464 A14=121.80015264 D1=1.06351406 D2=70.22565585 D3=-139.01752667 D4=179.02494899 D5=-2.06872433 D6=-179.08082877 D7=124.29475538 D8=-121.11778192 D9=-170.4106349 D10=-54.06522612 D11=42.83805254 D12=1.80170507 D13=-178.15027777 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Gauche 6||0,1|C,0.1346337851,-0.2017238164,-0.0880 562021|C,0.1144444308,0.1073278002,1.1908171336|C,1.2112424012,-0.1305 602161,2.2057093374|C,2.5034270625,-0.7872775686,1.6762408458|C,3.3143 578992,0.1227649163,0.7816756111|C,3.9209183319,-0.249615202,-0.325627 8905|H,-0.7101363634,-0.0006710165,-0.719460594|H,0.9858557964,-0.6462 221884,-0.5617174108|H,-0.7681005605,0.5697366005,1.6001589218|H,1.464 8755643,0.8187699809,2.6728418227|H,0.8043617123,-0.7562870044,2.99665 07262|H,3.1134130829,-1.0457404453,2.5389562822|H,2.269717603,-1.71253 61882,1.162013784|H,3.4056089816,1.1403337911,1.1219477954|H,3.8564483 243,-1.2560808248,-0.6979273872|H,4.5082553648,0.4354637818,-0.9065800 851||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6891602|RMSD=9.695e-00 9|RMSF=4.774e-006|Thermal=0.|Dipole=0.0006514,0.0009144,0.2109077|PG=C 01 [X(C6H10)]||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 14:59:12 2011.