Entering Link 1 = C:\G03W\l1.exe PID= 2604. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.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, 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-G03RevC.01 3-Apr-2004 13-Feb-2012 ****************************************** %chk=gauche1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB -------------------------------- # 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(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; ------- gauche1 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07197 B2 1.07357 B3 1.31582 B4 1.07714 B5 1.5148 B6 1.08653 B7 1.08764 B8 1.53935 B9 1.08764 B10 1.08653 B11 1.5148 B12 1.07714 B13 1.31582 B14 1.07197 B15 1.07357 A1 116.23928 A2 122.57517 A3 118.88393 A4 127.11536 A5 109.16643 A6 107.32956 A7 116.41471 A8 107.98656 A9 109.40453 A10 116.41471 A11 113.99107 A12 127.11536 A13 122.57517 A14 121.17837 D1 -179.03502 D2 178.90383 D3 -2.29855 D4 122.84835 D5 -122.65712 D6 -1.58079 D7 -163.47565 D8 -48.50987 D9 75.79745 D10 177.26687 D11 -1.58079 D12 -2.29855 D13 178.71313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.072 estimate D2E/DX2 ! ! R2 R(1,3) 1.0736 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0771 estimate D2E/DX2 ! ! R5 R(4,6) 1.5148 estimate D2E/DX2 ! ! R6 R(6,7) 1.0865 estimate D2E/DX2 ! ! R7 R(6,8) 1.0876 estimate D2E/DX2 ! ! R8 R(6,9) 1.5394 estimate D2E/DX2 ! ! R9 R(9,10) 1.0876 estimate D2E/DX2 ! ! R10 R(9,11) 1.0865 estimate D2E/DX2 ! ! R11 R(9,12) 1.5148 estimate D2E/DX2 ! ! R12 R(12,13) 1.0771 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.072 estimate D2E/DX2 ! ! R15 R(14,16) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2393 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.5752 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1784 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.8839 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1154 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.9911 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.1664 estimate D2E/DX2 ! ! A8 A(4,6,8) 107.3296 estimate D2E/DX2 ! ! A9 A(4,6,9) 116.4147 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.0248 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4045 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.9866 estimate D2E/DX2 ! ! A13 A(6,9,10) 107.9866 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4045 estimate D2E/DX2 ! ! A15 A(6,9,12) 116.4147 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.0248 estimate D2E/DX2 ! ! A17 A(10,9,12) 107.3296 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1664 estimate D2E/DX2 ! ! A19 A(9,12,13) 113.9911 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1154 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.8839 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.5752 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1784 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2393 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.9038 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -2.2985 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0845 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.7131 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 122.8484 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -122.6571 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -1.5808 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -58.304 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 56.1905 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 177.2669 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -163.4757 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -48.5099 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 75.7974 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 72.217 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -172.8172 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -48.5099 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -42.7488 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 72.217 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -163.4757 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 177.2669 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -1.5808 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 56.1905 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -122.6571 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -58.304 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 122.8484 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -2.2985 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 178.7131 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 178.9038 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0845 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.071975 3 1 0 0.962947 0.000000 -0.474649 4 6 0 -1.108663 0.018674 -0.708443 5 1 0 -1.039116 0.035548 -1.783204 6 6 0 -2.529383 -0.005849 -0.183489 7 1 0 -3.061167 0.866807 -0.552575 8 1 0 -3.023421 -0.867882 -0.625960 9 6 0 -2.693411 -0.096353 1.344419 10 1 0 -3.716715 -0.398766 1.555020 11 1 0 -2.060514 -0.891412 1.728956 12 6 0 -2.427938 1.173151 2.127046 13 1 0 -2.598882 1.078462 3.186312 14 6 0 -2.044823 2.336653 1.646566 15 1 0 -1.841619 2.492596 0.605643 16 1 0 -1.903238 3.184299 2.290002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071975 0.000000 3 H 1.073573 1.821899 0.000000 4 C 1.315817 2.097468 2.084845 0.000000 5 H 2.064181 3.038598 2.392037 1.077141 0.000000 6 C 2.536036 2.823827 3.504451 1.514801 2.186709 7 H 3.229154 3.572291 4.117150 2.134454 2.508810 8 H 3.207198 3.574532 4.082554 2.111654 2.468374 9 C 3.011845 2.708870 4.085003 2.595939 3.540638 10 H 4.048589 3.769127 5.116426 3.478427 4.301384 11 H 2.833659 2.339221 3.846012 2.770414 3.773298 12 C 3.434456 2.895572 4.432065 3.333661 4.302676 13 H 4.250865 3.519615 5.220378 4.302676 5.311933 14 C 3.514602 3.157753 4.359608 3.434456 4.250865 15 H 3.157753 3.134017 3.904569 2.895572 3.519615 16 H 4.359608 3.904569 5.098831 4.432065 5.220378 6 7 8 9 10 6 C 0.000000 7 H 1.086530 0.000000 8 H 1.087638 1.736651 0.000000 9 C 1.539350 2.159052 2.141624 0.000000 10 H 2.141624 2.544283 2.336107 1.087638 0.000000 11 H 2.159052 3.049267 2.544283 1.086530 1.736651 12 C 2.595939 2.770414 3.478427 1.514801 2.111654 13 H 3.540638 3.773298 4.301384 2.186709 2.468374 14 C 3.011845 2.833659 4.048589 2.536036 3.207198 15 H 2.708870 2.339221 3.769127 2.823827 3.574532 16 H 4.085003 3.846012 5.116426 3.504451 4.082554 11 12 13 14 15 11 H 0.000000 12 C 2.134454 0.000000 13 H 2.508810 1.077141 0.000000 14 C 3.229154 1.315817 2.064181 0.000000 15 H 3.572291 2.097468 3.038598 1.071975 0.000000 16 H 4.117150 2.084845 2.392037 1.073573 1.821899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527973 1.676112 -0.995827 2 1 0 -1.271965 0.915216 -1.124837 3 1 0 -0.553446 2.488617 -1.697073 4 6 0 0.383866 1.622027 -0.048726 5 1 0 1.114595 2.410775 0.015649 6 6 0 0.527973 0.560039 1.021805 7 1 0 1.519817 0.121095 0.957610 8 1 0 0.484022 1.063048 1.985136 9 6 0 -0.527973 -0.560039 1.021805 10 1 0 -0.484022 -1.063048 1.985136 11 1 0 -1.519817 -0.121095 0.957610 12 6 0 -0.383866 -1.622027 -0.048726 13 1 0 -1.114595 -2.410775 0.015649 14 6 0 0.527973 -1.676112 -0.995827 15 1 0 1.271965 -0.915216 -1.124837 16 1 0 0.553446 -2.488617 -1.697073 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2950426 2.5954632 2.1653268 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.7572662032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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= 4495620. SCF Done: E(RHF) = -231.687716096 A.U. after 11 cycles Convg = 0.5254D-08 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15249 -1.09938 -1.04288 -0.97394 -0.88534 Alpha occ. eigenvalues -- -0.76332 -0.72001 -0.65805 -0.64876 -0.59785 Alpha occ. eigenvalues -- -0.58970 -0.54561 -0.53765 -0.49746 -0.47442 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19447 0.19971 0.26775 0.29711 0.31368 Alpha virt. eigenvalues -- 0.32280 0.34366 0.36166 0.36920 0.38838 Alpha virt. eigenvalues -- 0.39060 0.39235 0.40766 0.51503 0.52372 Alpha virt. eigenvalues -- 0.58877 0.64713 0.85307 0.90941 0.91951 Alpha virt. eigenvalues -- 0.94940 0.99224 1.03981 1.05957 1.07811 Alpha virt. eigenvalues -- 1.09170 1.09410 1.11291 1.11758 1.15044 Alpha virt. eigenvalues -- 1.19450 1.21599 1.33700 1.33738 1.36435 Alpha virt. eigenvalues -- 1.37470 1.38149 1.40897 1.42915 1.43965 Alpha virt. eigenvalues -- 1.44886 1.48449 1.51476 1.63173 1.65922 Alpha virt. eigenvalues -- 1.70898 1.78118 1.99486 2.04418 2.26753 Alpha virt. eigenvalues -- 2.65517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202755 0.396638 0.396998 0.548328 -0.044971 -0.069807 2 H 0.396638 0.455110 -0.021488 -0.049609 0.002265 -0.002901 3 H 0.396998 -0.021488 0.468749 -0.052350 -0.002728 0.002537 4 C 0.548328 -0.049609 -0.052350 5.255803 0.403809 0.268248 5 H -0.044971 0.002265 -0.002728 0.403809 0.465894 -0.042432 6 C -0.069807 -0.002901 0.002537 0.268248 -0.042432 5.429604 7 H 0.000874 0.000042 -0.000053 -0.048620 -0.000362 0.382923 8 H 0.001056 0.000025 -0.000058 -0.050670 -0.000819 0.390255 9 C -0.003162 -0.001313 0.000014 -0.072107 0.002273 0.257378 10 H -0.000034 0.000093 0.000000 0.003272 -0.000028 -0.041968 11 H 0.002146 0.000040 -0.000044 -0.002280 0.000023 -0.042159 12 C -0.001524 0.001303 0.000007 0.003944 -0.000068 -0.072107 13 H 0.000024 0.000027 0.000000 -0.000068 0.000000 0.002273 14 C -0.002580 0.001265 0.000034 -0.001524 0.000024 -0.003162 15 H 0.001265 0.000022 0.000010 0.001303 0.000027 -0.001313 16 H 0.000034 0.000010 0.000000 0.000007 0.000000 0.000014 7 8 9 10 11 12 1 C 0.000874 0.001056 -0.003162 -0.000034 0.002146 -0.001524 2 H 0.000042 0.000025 -0.001313 0.000093 0.000040 0.001303 3 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 4 C -0.048620 -0.050670 -0.072107 0.003272 -0.002280 0.003944 5 H -0.000362 -0.000819 0.002273 -0.000028 0.000023 -0.000068 6 C 0.382923 0.390255 0.257378 -0.041968 -0.042159 -0.072107 7 H 0.509662 -0.028480 -0.042159 -0.001061 0.003377 -0.002280 8 H -0.028480 0.506711 -0.041968 -0.003292 -0.001061 0.003272 9 C -0.042159 -0.041968 5.429604 0.390255 0.382923 0.268248 10 H -0.001061 -0.003292 0.390255 0.506711 -0.028480 -0.050670 11 H 0.003377 -0.001061 0.382923 -0.028480 0.509662 -0.048620 12 C -0.002280 0.003272 0.268248 -0.050670 -0.048620 5.255803 13 H 0.000023 -0.000028 -0.042432 -0.000819 -0.000362 0.403809 14 C 0.002146 -0.000034 -0.069807 0.001056 0.000874 0.548328 15 H 0.000040 0.000093 -0.002901 0.000025 0.000042 -0.049609 16 H -0.000044 0.000000 0.002537 -0.000058 -0.000053 -0.052350 13 14 15 16 1 C 0.000024 -0.002580 0.001265 0.000034 2 H 0.000027 0.001265 0.000022 0.000010 3 H 0.000000 0.000034 0.000010 0.000000 4 C -0.000068 -0.001524 0.001303 0.000007 5 H 0.000000 0.000024 0.000027 0.000000 6 C 0.002273 -0.003162 -0.001313 0.000014 7 H 0.000023 0.002146 0.000040 -0.000044 8 H -0.000028 -0.000034 0.000093 0.000000 9 C -0.042432 -0.069807 -0.002901 0.002537 10 H -0.000819 0.001056 0.000025 -0.000058 11 H -0.000362 0.000874 0.000042 -0.000053 12 C 0.403809 0.548328 -0.049609 -0.052350 13 H 0.465894 -0.044971 0.002265 -0.002728 14 C -0.044971 5.202755 0.396638 0.396998 15 H 0.002265 0.396638 0.455110 -0.021488 16 H -0.002728 0.396998 -0.021488 0.468749 Mulliken atomic charges: 1 1 C -0.428038 2 H 0.218471 3 H 0.208371 4 C -0.207485 5 H 0.217095 6 C -0.457385 7 H 0.223973 8 H 0.224998 9 C -0.457385 10 H 0.224998 11 H 0.223973 12 C -0.207485 13 H 0.217095 14 C -0.428038 15 H 0.218471 16 H 0.208371 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001196 2 H 0.000000 3 H 0.000000 4 C 0.009610 5 H 0.000000 6 C -0.008414 7 H 0.000000 8 H 0.000000 9 C -0.008414 10 H 0.000000 11 H 0.000000 12 C 0.009610 13 H 0.000000 14 C -0.001196 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 655.0856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4553 Tot= 0.4553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3767 YY= -38.8158 ZZ= -38.4510 XY= 2.1476 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1711 YY= -0.2680 ZZ= 0.0969 XY= 2.1476 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3607 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3760 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1819 XYZ= 3.1870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.3374 YYYY= -517.8009 ZZZZ= -243.1441 XXXY= -0.3981 XXXZ= 0.0000 YYYX= 14.6884 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.2679 XXZZ= -63.6913 YYZZ= -117.1962 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.7781 N-N= 2.237572662032D+02 E-N=-9.857720819978D+02 KE= 2.312698381897D+02 Symmetry A KE= 1.167386575891D+02 Symmetry B KE= 1.145311806006D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030503 -0.000011943 0.000024857 2 1 -0.000030073 0.000018451 -0.000017457 3 1 -0.000014456 -0.000012630 -0.000016984 4 6 0.000000235 0.000039655 0.000019912 5 1 0.000009213 -0.000000132 -0.000003349 6 6 0.000004764 -0.000013373 0.000016352 7 1 0.000000117 -0.000010632 0.000009746 8 1 -0.000006629 -0.000005919 -0.000009143 9 6 -0.000008486 0.000010517 -0.000016921 10 1 -0.000008962 -0.000006045 0.000006760 11 1 -0.000008246 0.000004394 -0.000010988 12 6 0.000041581 -0.000007564 -0.000013522 13 1 0.000001455 0.000008319 0.000004979 14 6 0.000000677 0.000035872 -0.000020093 15 1 0.000007024 -0.000036139 0.000013935 16 1 -0.000018719 -0.000012829 0.000011915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041581 RMS 0.000016835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034974 RMS 0.000013800 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 --- 0.00245 0.00570 0.00570 0.01678 0.01678 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03621 Eigenvalues --- 0.03621 0.05281 0.05281 0.09945 0.09945 Eigenvalues --- 0.13230 0.13230 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28577 0.30873 0.30873 Eigenvalues --- 0.35087 0.35087 0.35217 0.35217 0.36342 Eigenvalues --- 0.36342 0.36782 0.36782 0.36982 0.36982 Eigenvalues --- 0.62985 0.629851000.000001000.000001000.00000 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=-3.16535208D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268105 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02574 -0.00002 0.00000 -0.00005 -0.00005 2.02569 R2 2.02876 -0.00001 0.00000 -0.00001 -0.00001 2.02874 R3 2.48653 -0.00002 0.00000 -0.00003 -0.00003 2.48651 R4 2.03550 0.00000 0.00000 0.00001 0.00001 2.03551 R5 2.86256 -0.00001 0.00000 -0.00002 -0.00002 2.86254 R6 2.05324 -0.00001 0.00000 -0.00003 -0.00003 2.05321 R7 2.05534 0.00001 0.00000 0.00003 0.00003 2.05537 R8 2.90895 -0.00002 0.00000 -0.00008 -0.00008 2.90887 R9 2.05534 0.00001 0.00000 0.00003 0.00003 2.05537 R10 2.05324 -0.00001 0.00000 -0.00003 -0.00003 2.05321 R11 2.86256 -0.00001 0.00000 -0.00002 -0.00002 2.86254 R12 2.03550 0.00000 0.00000 0.00001 0.00001 2.03551 R13 2.48653 -0.00002 0.00000 -0.00003 -0.00003 2.48651 R14 2.02574 -0.00002 0.00000 -0.00005 -0.00005 2.02569 R15 2.02876 -0.00001 0.00000 -0.00001 -0.00001 2.02874 A1 2.02876 0.00003 0.00000 0.00022 0.00022 2.02898 A2 2.13934 -0.00003 0.00000 -0.00017 -0.00017 2.13917 A3 2.11496 -0.00001 0.00000 -0.00005 -0.00005 2.11491 A4 2.07492 0.00000 0.00000 -0.00002 -0.00002 2.07490 A5 2.21858 -0.00002 0.00000 -0.00008 -0.00008 2.21850 A6 1.98952 0.00002 0.00000 0.00009 0.00009 1.98961 A7 1.90531 0.00001 0.00000 -0.00004 -0.00004 1.90527 A8 1.87325 0.00001 0.00000 0.00016 0.00016 1.87341 A9 2.03182 -0.00003 0.00000 -0.00014 -0.00014 2.03168 A10 1.85048 -0.00001 0.00000 0.00000 0.00000 1.85048 A11 1.90947 0.00000 0.00000 -0.00006 -0.00006 1.90941 A12 1.88472 0.00001 0.00000 0.00011 0.00011 1.88483 A13 1.88472 0.00001 0.00000 0.00011 0.00011 1.88483 A14 1.90947 0.00000 0.00000 -0.00006 -0.00006 1.90941 A15 2.03182 -0.00003 0.00000 -0.00014 -0.00014 2.03168 A16 1.85048 -0.00001 0.00000 0.00000 0.00000 1.85048 A17 1.87325 0.00001 0.00000 0.00016 0.00016 1.87341 A18 1.90531 0.00001 0.00000 -0.00004 -0.00004 1.90527 A19 1.98952 0.00002 0.00000 0.00009 0.00009 1.98961 A20 2.21858 -0.00002 0.00000 -0.00008 -0.00008 2.21850 A21 2.07492 0.00000 0.00000 -0.00002 -0.00002 2.07490 A22 2.13934 -0.00003 0.00000 -0.00017 -0.00017 2.13917 A23 2.11496 -0.00001 0.00000 -0.00005 -0.00005 2.11491 A24 2.02876 0.00003 0.00000 0.00022 0.00022 2.02898 D1 3.12246 -0.00001 0.00000 -0.00030 -0.00030 3.12216 D2 -0.04012 -0.00002 0.00000 -0.00067 -0.00067 -0.04079 D3 -0.00147 -0.00001 0.00000 -0.00016 -0.00016 -0.00164 D4 3.11913 -0.00001 0.00000 -0.00053 -0.00053 3.11860 D5 2.14411 -0.00001 0.00000 -0.00068 -0.00068 2.14343 D6 -2.14077 0.00000 0.00000 -0.00062 -0.00062 -2.14139 D7 -0.02759 0.00000 0.00000 -0.00045 -0.00045 -0.02804 D8 -1.01760 -0.00001 0.00000 -0.00103 -0.00103 -1.01862 D9 0.98071 -0.00001 0.00000 -0.00097 -0.00097 0.97974 D10 3.09389 0.00000 0.00000 -0.00080 -0.00080 3.09309 D11 -2.85319 -0.00001 0.00000 -0.00276 -0.00276 -2.85595 D12 -0.84666 -0.00001 0.00000 -0.00274 -0.00274 -0.84940 D13 1.32292 -0.00002 0.00000 -0.00296 -0.00296 1.31996 D14 1.26042 0.00000 0.00000 -0.00255 -0.00255 1.25788 D15 -3.01623 0.00000 0.00000 -0.00253 -0.00253 -3.01876 D16 -0.84666 -0.00001 0.00000 -0.00274 -0.00274 -0.84940 D17 -0.74611 0.00000 0.00000 -0.00257 -0.00257 -0.74867 D18 1.26042 0.00000 0.00000 -0.00255 -0.00255 1.25788 D19 -2.85319 -0.00001 0.00000 -0.00276 -0.00276 -2.85595 D20 3.09389 0.00000 0.00000 -0.00080 -0.00080 3.09309 D21 -0.02759 0.00000 0.00000 -0.00045 -0.00045 -0.02804 D22 0.98071 -0.00001 0.00000 -0.00097 -0.00097 0.97974 D23 -2.14077 0.00000 0.00000 -0.00062 -0.00062 -2.14139 D24 -1.01760 -0.00001 0.00000 -0.00103 -0.00103 -1.01862 D25 2.14411 -0.00001 0.00000 -0.00068 -0.00068 2.14343 D26 -0.04012 -0.00002 0.00000 -0.00067 -0.00067 -0.04079 D27 3.11913 -0.00001 0.00000 -0.00053 -0.00053 3.11860 D28 3.12246 -0.00001 0.00000 -0.00030 -0.00030 3.12216 D29 -0.00147 -0.00001 0.00000 -0.00016 -0.00016 -0.00164 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008841 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.582660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001023 0.003217 0.000970 2 1 0 -0.001709 0.004678 1.072918 3 1 0 0.962117 0.003875 -0.473271 4 6 0 -1.109361 0.019576 -0.708014 5 1 0 -1.039303 0.035357 -1.782764 6 6 0 -2.530241 -0.006775 -0.183613 7 1 0 -3.063011 0.865102 -0.553066 8 1 0 -3.023081 -0.869554 -0.626010 9 6 0 -2.694523 -0.096939 1.344242 10 1 0 -3.718234 -0.397999 1.554889 11 1 0 -2.062674 -0.892780 1.728835 12 6 0 -2.427166 1.172306 2.126627 13 1 0 -2.599026 1.078400 3.185821 14 6 0 -2.041823 2.334953 1.645898 15 1 0 -1.837398 2.489846 0.605083 16 1 0 -1.899488 3.182664 2.289070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071950 0.000000 3 H 1.073566 1.821994 0.000000 4 C 1.315803 2.097340 2.084795 0.000000 5 H 2.064162 3.038497 2.391954 1.077147 0.000000 6 C 2.535964 2.823557 3.504365 1.514790 2.186768 7 H 3.228866 3.571516 4.117005 2.134402 2.509189 8 H 3.207439 3.574818 4.082647 2.111776 2.468262 9 C 3.011537 2.708356 4.084670 2.595779 3.540540 10 H 4.048864 3.769218 5.116700 3.478695 4.301674 11 H 2.835266 2.341630 3.847417 2.771178 3.773600 12 C 3.430942 2.890761 4.428537 3.331755 4.301414 13 H 4.248401 3.516147 5.217786 4.301414 5.311074 14 C 3.508226 3.149691 4.352983 3.430942 4.248401 15 H 3.149691 3.124849 3.896176 2.890761 3.516147 16 H 4.352983 3.896176 5.091563 4.428537 5.217786 6 7 8 9 10 6 C 0.000000 7 H 1.086512 0.000000 8 H 1.087655 1.736648 0.000000 9 C 1.539305 2.158954 2.141676 0.000000 10 H 2.141676 2.543268 2.337076 1.087655 0.000000 11 H 2.158954 3.049245 2.543268 1.086512 1.736648 12 C 2.595779 2.771178 3.478695 1.514790 2.111776 13 H 3.540540 3.773600 4.301674 2.186768 2.468262 14 C 3.011537 2.835266 4.048864 2.535964 3.207439 15 H 2.708356 2.341630 3.769218 2.823557 3.574818 16 H 4.084670 3.847417 5.116700 3.504365 4.082647 11 12 13 14 15 11 H 0.000000 12 C 2.134402 0.000000 13 H 2.509189 1.077147 0.000000 14 C 3.228866 1.315803 2.064162 0.000000 15 H 3.571516 2.097340 3.038497 1.071950 0.000000 16 H 4.117005 2.084795 2.391954 1.073566 1.821994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527421 1.672944 -0.997071 2 1 0 -1.269718 0.910487 -1.126421 3 1 0 -0.553395 2.484906 -1.698915 4 6 0 0.383277 1.621187 -0.048762 5 1 0 1.112596 2.411225 0.015870 6 6 0 0.527421 0.560529 1.023067 7 1 0 1.519699 0.122425 0.960164 8 1 0 0.482171 1.064421 1.985896 9 6 0 -0.527421 -0.560529 1.023067 10 1 0 -0.482171 -1.064421 1.985896 11 1 0 -1.519699 -0.122425 0.960164 12 6 0 -0.383277 -1.621187 -0.048762 13 1 0 -1.112596 -2.411225 0.015870 14 6 0 0.527421 -1.672944 -0.997071 15 1 0 1.269718 -0.910487 -1.126421 16 1 0 0.553395 -2.484906 -1.698915 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2899546 2.6009981 2.1671062 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.7988521033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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= 4495620. SCF Done: E(RHF) = -231.687715814 A.U. after 8 cycles Convg = 0.7328D-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 0.000039052 -0.000027474 0.000014308 2 1 -0.000005665 -0.000007506 -0.000014701 3 1 -0.000003082 0.000002164 -0.000008849 4 6 -0.000008007 -0.000039469 -0.000027289 5 1 0.000000008 -0.000001407 -0.000001204 6 6 0.000010721 0.000021553 0.000009943 7 1 -0.000011293 0.000016733 0.000008863 8 1 0.000009166 -0.000001599 0.000002552 9 6 0.000024980 0.000005846 -0.000004487 10 1 0.000001166 0.000009528 -0.000000974 11 1 0.000014894 -0.000013970 -0.000008313 12 6 -0.000044672 -0.000000957 0.000019239 13 1 -0.000001565 0.000000211 0.000000966 14 6 -0.000014051 0.000046660 -0.000010488 15 1 -0.000011294 -0.000005509 0.000012109 16 1 -0.000000359 -0.000004804 0.000008324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046660 RMS 0.000016469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096732 RMS 0.000030353 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 2 1 Trust test=-1.78D+00 RLast= 8.62D-03 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00455 0.00570 0.00959 0.01594 0.01678 Eigenvalues --- 0.02928 0.03202 0.03203 0.03204 0.03622 Eigenvalues --- 0.04410 0.05281 0.05297 0.09924 0.09943 Eigenvalues --- 0.13229 0.13576 0.14988 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16013 0.21992 0.22000 Eigenvalues --- 0.22001 0.25938 0.28598 0.30873 0.31330 Eigenvalues --- 0.35045 0.35087 0.35217 0.35294 0.36332 Eigenvalues --- 0.36342 0.36745 0.36782 0.36874 0.36982 Eigenvalues --- 0.62985 0.630671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.75498302D-08. Quartic linear search produced a step of -0.73449. Iteration 1 RMS(Cart)= 0.00226791 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02569 -0.00001 0.00003 -0.00006 -0.00002 2.02567 R2 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 R3 2.48651 0.00002 0.00002 -0.00002 0.00000 2.48651 R4 2.03551 0.00000 -0.00001 0.00001 0.00000 2.03552 R5 2.86254 0.00003 0.00001 0.00001 0.00002 2.86256 R6 2.05321 0.00002 0.00002 -0.00002 0.00000 2.05321 R7 2.05537 0.00000 -0.00002 0.00003 0.00001 2.05538 R8 2.90887 0.00002 0.00006 -0.00007 -0.00001 2.90886 R9 2.05537 0.00000 -0.00002 0.00003 0.00001 2.05538 R10 2.05321 0.00002 0.00002 -0.00002 0.00000 2.05321 R11 2.86254 0.00003 0.00001 0.00001 0.00002 2.86256 R12 2.03551 0.00000 -0.00001 0.00001 0.00000 2.03552 R13 2.48651 0.00002 0.00002 -0.00002 0.00000 2.48651 R14 2.02569 -0.00001 0.00003 -0.00006 -0.00002 2.02567 R15 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 A1 2.02898 0.00001 -0.00016 0.00024 0.00008 2.02905 A2 2.13917 0.00000 0.00012 -0.00017 -0.00005 2.13913 A3 2.11491 -0.00001 0.00004 -0.00007 -0.00003 2.11488 A4 2.07490 -0.00002 0.00001 -0.00005 -0.00003 2.07486 A5 2.21850 0.00004 0.00006 -0.00003 0.00003 2.21853 A6 1.98961 -0.00002 -0.00007 0.00007 0.00000 1.98961 A7 1.90527 0.00001 0.00003 0.00009 0.00012 1.90539 A8 1.87341 -0.00007 -0.00012 -0.00002 -0.00014 1.87327 A9 2.03168 0.00010 0.00010 -0.00002 0.00009 2.03177 A10 1.85048 0.00002 0.00000 -0.00001 -0.00001 1.85047 A11 1.90941 -0.00005 0.00005 -0.00007 -0.00003 1.90938 A12 1.88483 -0.00001 -0.00008 0.00003 -0.00004 1.88478 A13 1.88483 -0.00001 -0.00008 0.00003 -0.00004 1.88478 A14 1.90941 -0.00005 0.00005 -0.00007 -0.00003 1.90938 A15 2.03168 0.00010 0.00010 -0.00002 0.00009 2.03177 A16 1.85048 0.00002 0.00000 -0.00001 -0.00001 1.85047 A17 1.87341 -0.00007 -0.00012 -0.00002 -0.00014 1.87327 A18 1.90527 0.00001 0.00003 0.00009 0.00012 1.90539 A19 1.98961 -0.00002 -0.00007 0.00007 0.00000 1.98961 A20 2.21850 0.00004 0.00006 -0.00003 0.00003 2.21853 A21 2.07490 -0.00002 0.00001 -0.00005 -0.00003 2.07486 A22 2.13917 0.00000 0.00012 -0.00017 -0.00005 2.13913 A23 2.11491 -0.00001 0.00004 -0.00007 -0.00003 2.11488 A24 2.02898 0.00001 -0.00016 0.00024 0.00008 2.02905 D1 3.12216 0.00001 0.00022 -0.00015 0.00007 3.12223 D2 -0.04079 0.00000 0.00049 -0.00073 -0.00024 -0.04102 D3 -0.00164 0.00001 0.00012 -0.00004 0.00008 -0.00156 D4 3.11860 0.00000 0.00039 -0.00062 -0.00024 3.11837 D5 2.14343 0.00003 0.00050 0.00010 0.00059 2.14403 D6 -2.14139 0.00002 0.00045 0.00012 0.00057 -2.14081 D7 -0.02804 0.00001 0.00033 0.00013 0.00046 -0.02758 D8 -1.01862 0.00001 0.00075 -0.00046 0.00029 -1.01833 D9 0.97974 0.00001 0.00071 -0.00044 0.00027 0.98001 D10 3.09309 0.00000 0.00059 -0.00043 0.00016 3.09325 D11 -2.85595 0.00005 0.00203 0.00032 0.00235 -2.85360 D12 -0.84940 0.00003 0.00201 0.00029 0.00230 -0.84710 D13 1.31996 0.00008 0.00217 0.00034 0.00251 1.32247 D14 1.25788 0.00000 0.00187 0.00027 0.00214 1.26002 D15 -3.01876 -0.00001 0.00186 0.00024 0.00210 -3.01666 D16 -0.84940 0.00003 0.00201 0.00029 0.00230 -0.84710 D17 -0.74867 0.00001 0.00188 0.00030 0.00219 -0.74649 D18 1.25788 0.00000 0.00187 0.00027 0.00214 1.26002 D19 -2.85595 0.00005 0.00203 0.00032 0.00235 -2.85360 D20 3.09309 0.00000 0.00059 -0.00043 0.00016 3.09325 D21 -0.02804 0.00001 0.00033 0.00013 0.00046 -0.02758 D22 0.97974 0.00001 0.00071 -0.00044 0.00027 0.98001 D23 -2.14139 0.00002 0.00045 0.00012 0.00057 -2.14081 D24 -1.01862 0.00001 0.00075 -0.00046 0.00029 -1.01833 D25 2.14343 0.00003 0.00050 0.00010 0.00059 2.14403 D26 -0.04079 0.00000 0.00049 -0.00073 -0.00024 -0.04102 D27 3.11860 0.00000 0.00039 -0.00062 -0.00024 3.11837 D28 3.12216 0.00001 0.00022 -0.00015 0.00007 3.12223 D29 -0.00164 0.00001 0.00012 -0.00004 0.00008 -0.00156 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007203 0.001800 NO RMS Displacement 0.002268 0.001200 NO Predicted change in Energy=-8.745536D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000176 0.000529 0.000122 2 1 0 -0.000473 0.001305 1.072059 3 1 0 0.962755 0.000063 -0.474540 4 6 0 -1.108778 0.018988 -0.708397 5 1 0 -1.039101 0.035285 -1.783167 6 6 0 -2.529506 -0.005875 -0.183479 7 1 0 -3.061516 0.866683 -0.552423 8 1 0 -3.023381 -0.867986 -0.626033 9 6 0 -2.693465 -0.096462 1.344382 10 1 0 -3.716818 -0.398711 1.555084 11 1 0 -2.060687 -0.891689 1.728725 12 6 0 -2.427658 1.172963 2.127025 13 1 0 -2.599122 1.078553 3.186240 14 6 0 -2.044339 2.336361 1.646491 15 1 0 -1.840475 2.491807 0.605661 16 1 0 -1.903204 3.184114 2.289868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071937 0.000000 3 H 1.073564 1.822026 0.000000 4 C 1.315804 2.097303 2.084777 0.000000 5 H 2.064144 3.038456 2.391897 1.077149 0.000000 6 C 2.535994 2.823550 3.504374 1.514802 2.186779 7 H 3.229138 3.571807 4.117263 2.134502 2.509206 8 H 3.207204 3.574515 4.082369 2.111684 2.468243 9 C 3.011685 2.708491 4.084817 2.595855 3.540599 10 H 4.048546 3.768891 5.116326 3.478461 4.301446 11 H 2.833695 2.339472 3.845881 2.770384 3.773102 12 C 3.433801 2.894298 4.431561 3.333275 4.302558 13 H 4.250647 3.518977 5.220289 4.302558 5.311975 14 C 3.513580 3.155922 4.358861 3.433801 4.250647 15 H 3.155922 3.131411 3.903039 2.894298 3.518977 16 H 4.358861 3.903039 5.098417 4.431561 5.220289 6 7 8 9 10 6 C 0.000000 7 H 1.086513 0.000000 8 H 1.087658 1.736648 0.000000 9 C 1.539301 2.158931 2.141642 0.000000 10 H 2.141642 2.544057 2.336310 1.087658 0.000000 11 H 2.158931 3.049125 2.544057 1.086513 1.736648 12 C 2.595855 2.770384 3.478461 1.514802 2.111684 13 H 3.540599 3.773102 4.301446 2.186779 2.468243 14 C 3.011685 2.833695 4.048546 2.535994 3.207204 15 H 2.708491 2.339472 3.768891 2.823550 3.574515 16 H 4.084817 3.845881 5.116326 3.504374 4.082369 11 12 13 14 15 11 H 0.000000 12 C 2.134502 0.000000 13 H 2.509206 1.077149 0.000000 14 C 3.229138 1.315804 2.064144 0.000000 15 H 3.571807 2.097303 3.038456 1.071937 0.000000 16 H 4.117263 2.084777 2.391897 1.073564 1.822026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527913 1.675595 -0.995982 2 1 0 -1.271177 0.914080 -1.125222 3 1 0 -0.553779 2.488331 -1.696931 4 6 0 0.383831 1.621837 -0.048790 5 1 0 1.114045 2.411052 0.015833 6 6 0 0.527913 0.560063 1.021958 7 1 0 1.519745 0.121101 0.957983 8 1 0 0.483838 1.063244 1.985217 9 6 0 -0.527913 -0.560063 1.021958 10 1 0 -0.483838 -1.063244 1.985217 11 1 0 -1.519745 -0.121101 0.957983 12 6 0 -0.383831 -1.621837 -0.048790 13 1 0 -1.114045 -2.411052 0.015833 14 6 0 0.527913 -1.675595 -0.995982 15 1 0 1.271177 -0.914080 -1.125222 16 1 0 0.553779 -2.488331 -1.696931 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2946289 2.5963906 2.1657084 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.7678945063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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= 4495620. SCF Done: E(RHF) = -231.687716159 A.U. after 8 cycles Convg = 0.3659D-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 0.000014018 0.000008882 0.000006990 2 1 0.000003708 -0.000005243 0.000007131 3 1 -0.000001166 0.000006701 0.000001538 4 6 -0.000014203 -0.000029105 -0.000015187 5 1 -0.000003795 0.000003830 0.000000900 6 6 -0.000004393 0.000017670 -0.000005608 7 1 -0.000004684 0.000000722 -0.000004012 8 1 0.000007487 0.000002181 -0.000000252 9 6 0.000014702 -0.000009758 0.000007183 10 1 0.000003829 0.000006503 0.000001981 11 1 -0.000001200 -0.000005237 0.000003113 12 6 -0.000034001 -0.000007888 0.000007820 13 1 0.000002904 -0.000004513 -0.000001036 14 6 0.000013152 0.000011969 -0.000002838 15 1 -0.000002748 0.000005980 -0.000006984 16 1 0.000006390 -0.000002691 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034001 RMS 0.000009654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022241 RMS 0.000005450 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 1 3 Trust test= 7.16D-01 RLast= 2.79D-03 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00461 0.00570 0.00936 0.01678 0.02066 Eigenvalues --- 0.03128 0.03202 0.03203 0.03390 0.03622 Eigenvalues --- 0.04480 0.05281 0.05298 0.09944 0.10003 Eigenvalues --- 0.13182 0.13229 0.14905 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16111 0.21997 0.22000 Eigenvalues --- 0.22001 0.25907 0.28731 0.30873 0.31335 Eigenvalues --- 0.35087 0.35121 0.35217 0.35395 0.36337 Eigenvalues --- 0.36342 0.36716 0.36782 0.36982 0.37072 Eigenvalues --- 0.62985 0.642111000.000001000.000001000.00000 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=-1.25847536D-08. Quartic linear search produced a step of -0.21281. Iteration 1 RMS(Cart)= 0.00018282 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02567 0.00001 0.00002 0.00000 0.00001 2.02568 R2 2.02874 0.00000 0.00000 -0.00001 0.00000 2.02874 R3 2.48651 0.00002 0.00001 0.00002 0.00003 2.48653 R4 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R5 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 R6 2.05321 0.00000 0.00001 0.00000 0.00001 2.05322 R7 2.05538 -0.00001 -0.00001 0.00000 -0.00001 2.05537 R8 2.90886 0.00001 0.00002 0.00000 0.00002 2.90888 R9 2.05538 -0.00001 -0.00001 0.00000 -0.00001 2.05537 R10 2.05321 0.00000 0.00001 0.00000 0.00001 2.05322 R11 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 R12 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R13 2.48651 0.00002 0.00001 0.00002 0.00003 2.48653 R14 2.02567 0.00001 0.00002 0.00000 0.00001 2.02568 R15 2.02874 0.00000 0.00000 -0.00001 0.00000 2.02874 A1 2.02905 0.00000 -0.00006 0.00005 -0.00002 2.02904 A2 2.13913 0.00000 0.00005 -0.00002 0.00002 2.13915 A3 2.11488 0.00000 0.00002 -0.00002 -0.00001 2.11487 A4 2.07486 0.00000 0.00001 0.00001 0.00002 2.07488 A5 2.21853 0.00000 0.00001 0.00000 0.00001 2.21854 A6 1.98961 0.00000 -0.00002 0.00000 -0.00002 1.98959 A7 1.90539 0.00000 -0.00002 0.00004 0.00003 1.90542 A8 1.87327 0.00000 0.00000 -0.00005 -0.00005 1.87322 A9 2.03177 0.00000 0.00001 -0.00001 0.00001 2.03177 A10 1.85047 0.00000 0.00000 -0.00001 0.00000 1.85047 A11 1.90938 0.00000 0.00002 0.00001 0.00003 1.90941 A12 1.88478 0.00000 -0.00001 0.00000 -0.00001 1.88477 A13 1.88478 0.00000 -0.00001 0.00000 -0.00001 1.88477 A14 1.90938 0.00000 0.00002 0.00001 0.00003 1.90941 A15 2.03177 0.00000 0.00001 -0.00001 0.00001 2.03177 A16 1.85047 0.00000 0.00000 -0.00001 0.00000 1.85047 A17 1.87327 0.00000 0.00000 -0.00005 -0.00005 1.87322 A18 1.90539 0.00000 -0.00002 0.00004 0.00003 1.90542 A19 1.98961 0.00000 -0.00002 0.00000 -0.00002 1.98959 A20 2.21853 0.00000 0.00001 0.00000 0.00001 2.21854 A21 2.07486 0.00000 0.00001 0.00001 0.00002 2.07488 A22 2.13913 0.00000 0.00005 -0.00002 0.00002 2.13915 A23 2.11488 0.00000 0.00002 -0.00002 -0.00001 2.11487 A24 2.02905 0.00000 -0.00006 0.00005 -0.00002 2.02904 D1 3.12223 0.00000 0.00005 -0.00010 -0.00005 3.12219 D2 -0.04102 0.00001 0.00019 0.00007 0.00027 -0.04076 D3 -0.00156 0.00000 0.00002 -0.00004 -0.00002 -0.00158 D4 3.11837 0.00001 0.00016 0.00013 0.00029 3.11866 D5 2.14403 0.00000 0.00002 -0.00013 -0.00012 2.14391 D6 -2.14081 0.00000 0.00001 -0.00014 -0.00014 -2.14095 D7 -0.02758 -0.00001 0.00000 -0.00018 -0.00018 -0.02776 D8 -1.01833 0.00000 0.00016 0.00003 0.00018 -1.01815 D9 0.98001 0.00000 0.00015 0.00002 0.00017 0.98018 D10 3.09325 0.00000 0.00014 -0.00002 0.00012 3.09337 D11 -2.85360 0.00000 0.00009 -0.00021 -0.00012 -2.85372 D12 -0.84710 0.00000 0.00009 -0.00021 -0.00011 -0.84721 D13 1.32247 0.00000 0.00010 -0.00014 -0.00005 1.32242 D14 1.26002 0.00000 0.00009 -0.00027 -0.00019 1.25983 D15 -3.01666 0.00000 0.00009 -0.00027 -0.00018 -3.01684 D16 -0.84710 0.00000 0.00009 -0.00021 -0.00011 -0.84721 D17 -0.74649 0.00000 0.00008 -0.00028 -0.00020 -0.74668 D18 1.26002 0.00000 0.00009 -0.00027 -0.00019 1.25983 D19 -2.85360 0.00000 0.00009 -0.00021 -0.00012 -2.85372 D20 3.09325 0.00000 0.00014 -0.00002 0.00012 3.09337 D21 -0.02758 -0.00001 0.00000 -0.00018 -0.00018 -0.02776 D22 0.98001 0.00000 0.00015 0.00002 0.00017 0.98018 D23 -2.14081 0.00000 0.00001 -0.00014 -0.00014 -2.14095 D24 -1.01833 0.00000 0.00016 0.00003 0.00018 -1.01815 D25 2.14403 0.00000 0.00002 -0.00013 -0.00012 2.14391 D26 -0.04102 0.00001 0.00019 0.00007 0.00027 -0.04076 D27 3.11837 0.00001 0.00016 0.00013 0.00029 3.11866 D28 3.12223 0.00000 0.00005 -0.00010 -0.00005 3.12219 D29 -0.00156 0.00000 0.00002 -0.00004 -0.00002 -0.00158 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000786 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.123458D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2562 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5629 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1736 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8809 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1125 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9963 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1711 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.3306 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4116 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0243 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3993 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.99 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.99 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3993 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4116 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0243 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3306 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1711 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9963 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1125 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8809 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5629 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1736 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2562 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.8907 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.3505 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0894 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.6693 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8436 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.6596 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.58 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.3461 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.1507 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2303 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -163.4994 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -48.5351 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.7717 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1938 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.8419 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5351 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.7706 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.1938 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.4994 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2303 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.58 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1507 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.6596 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.3461 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8436 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -2.3505 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.6693 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.8907 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000176 0.000529 0.000122 2 1 0 -0.000473 0.001305 1.072059 3 1 0 0.962755 0.000063 -0.474540 4 6 0 -1.108778 0.018988 -0.708397 5 1 0 -1.039101 0.035285 -1.783167 6 6 0 -2.529506 -0.005875 -0.183479 7 1 0 -3.061516 0.866683 -0.552423 8 1 0 -3.023381 -0.867986 -0.626033 9 6 0 -2.693465 -0.096462 1.344382 10 1 0 -3.716818 -0.398711 1.555084 11 1 0 -2.060687 -0.891689 1.728725 12 6 0 -2.427658 1.172963 2.127025 13 1 0 -2.599122 1.078553 3.186240 14 6 0 -2.044339 2.336361 1.646491 15 1 0 -1.840475 2.491807 0.605661 16 1 0 -1.903204 3.184114 2.289868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071937 0.000000 3 H 1.073564 1.822026 0.000000 4 C 1.315804 2.097303 2.084777 0.000000 5 H 2.064144 3.038456 2.391897 1.077149 0.000000 6 C 2.535994 2.823550 3.504374 1.514802 2.186779 7 H 3.229138 3.571807 4.117263 2.134502 2.509206 8 H 3.207204 3.574515 4.082369 2.111684 2.468243 9 C 3.011685 2.708491 4.084817 2.595855 3.540599 10 H 4.048546 3.768891 5.116326 3.478461 4.301446 11 H 2.833695 2.339472 3.845881 2.770384 3.773102 12 C 3.433801 2.894298 4.431561 3.333275 4.302558 13 H 4.250647 3.518977 5.220289 4.302558 5.311975 14 C 3.513580 3.155922 4.358861 3.433801 4.250647 15 H 3.155922 3.131411 3.903039 2.894298 3.518977 16 H 4.358861 3.903039 5.098417 4.431561 5.220289 6 7 8 9 10 6 C 0.000000 7 H 1.086513 0.000000 8 H 1.087658 1.736648 0.000000 9 C 1.539301 2.158931 2.141642 0.000000 10 H 2.141642 2.544057 2.336310 1.087658 0.000000 11 H 2.158931 3.049125 2.544057 1.086513 1.736648 12 C 2.595855 2.770384 3.478461 1.514802 2.111684 13 H 3.540599 3.773102 4.301446 2.186779 2.468243 14 C 3.011685 2.833695 4.048546 2.535994 3.207204 15 H 2.708491 2.339472 3.768891 2.823550 3.574515 16 H 4.084817 3.845881 5.116326 3.504374 4.082369 11 12 13 14 15 11 H 0.000000 12 C 2.134502 0.000000 13 H 2.509206 1.077149 0.000000 14 C 3.229138 1.315804 2.064144 0.000000 15 H 3.571807 2.097303 3.038456 1.071937 0.000000 16 H 4.117263 2.084777 2.391897 1.073564 1.822026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527913 1.675595 -0.995982 2 1 0 -1.271177 0.914080 -1.125222 3 1 0 -0.553779 2.488331 -1.696931 4 6 0 0.383831 1.621837 -0.048790 5 1 0 1.114045 2.411052 0.015833 6 6 0 0.527913 0.560063 1.021958 7 1 0 1.519745 0.121101 0.957983 8 1 0 0.483838 1.063244 1.985217 9 6 0 -0.527913 -0.560063 1.021958 10 1 0 -0.483838 -1.063244 1.985217 11 1 0 -1.519745 -0.121101 0.957983 12 6 0 -0.383831 -1.621837 -0.048790 13 1 0 -1.114045 -2.411052 0.015833 14 6 0 0.527913 -1.675595 -0.995982 15 1 0 1.271177 -0.914080 -1.125222 16 1 0 0.553779 -2.488331 -1.696931 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2946289 2.5963906 2.1657084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15247 -1.09940 -1.04289 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34768 Alpha virt. eigenvalues -- 0.19446 0.19971 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36164 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39063 0.39235 0.40768 0.51504 0.52366 Alpha virt. eigenvalues -- 0.58872 0.64709 0.85310 0.90947 0.91949 Alpha virt. eigenvalues -- 0.94940 0.99229 1.03981 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09173 1.09407 1.11296 1.11755 1.15048 Alpha virt. eigenvalues -- 1.19444 1.21595 1.33702 1.33741 1.36437 Alpha virt. eigenvalues -- 1.37468 1.38143 1.40894 1.42918 1.43968 Alpha virt. eigenvalues -- 1.44883 1.48462 1.51475 1.63181 1.65937 Alpha virt. eigenvalues -- 1.70905 1.78140 1.99486 2.04429 2.26753 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202874 0.396642 0.397007 0.548271 -0.044979 -0.069818 2 H 0.396642 0.455054 -0.021466 -0.049630 0.002265 -0.002900 3 H 0.397007 -0.021466 0.468717 -0.052360 -0.002728 0.002538 4 C 0.548271 -0.049630 -0.052360 5.255891 0.403814 0.268264 5 H -0.044979 0.002265 -0.002728 0.403814 0.465893 -0.042421 6 C -0.069818 -0.002900 0.002538 0.268264 -0.042421 5.429635 7 H 0.000876 0.000042 -0.000053 -0.048613 -0.000360 0.382904 8 H 0.001055 0.000025 -0.000058 -0.050663 -0.000822 0.390272 9 C -0.003163 -0.001318 0.000014 -0.072132 0.002273 0.257381 10 H -0.000034 0.000093 0.000000 0.003273 -0.000028 -0.041962 11 H 0.002152 0.000036 -0.000044 -0.002279 0.000023 -0.042179 12 C -0.001533 0.001307 0.000007 0.003951 -0.000068 -0.072132 13 H 0.000024 0.000027 0.000000 -0.000068 0.000000 0.002273 14 C -0.002598 0.001270 0.000034 -0.001533 0.000024 -0.003163 15 H 0.001270 0.000022 0.000010 0.001307 0.000027 -0.001318 16 H 0.000034 0.000010 0.000000 0.000007 0.000000 0.000014 7 8 9 10 11 12 1 C 0.000876 0.001055 -0.003163 -0.000034 0.002152 -0.001533 2 H 0.000042 0.000025 -0.001318 0.000093 0.000036 0.001307 3 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 4 C -0.048613 -0.050663 -0.072132 0.003273 -0.002279 0.003951 5 H -0.000360 -0.000822 0.002273 -0.000028 0.000023 -0.000068 6 C 0.382904 0.390272 0.257381 -0.041962 -0.042179 -0.072132 7 H 0.509675 -0.028476 -0.042179 -0.001062 0.003379 -0.002279 8 H -0.028476 0.506687 -0.041962 -0.003293 -0.001062 0.003273 9 C -0.042179 -0.041962 5.429635 0.390272 0.382904 0.268264 10 H -0.001062 -0.003293 0.390272 0.506687 -0.028476 -0.050663 11 H 0.003379 -0.001062 0.382904 -0.028476 0.509675 -0.048613 12 C -0.002279 0.003273 0.268264 -0.050663 -0.048613 5.255891 13 H 0.000023 -0.000028 -0.042421 -0.000822 -0.000360 0.403814 14 C 0.002152 -0.000034 -0.069818 0.001055 0.000876 0.548271 15 H 0.000036 0.000093 -0.002900 0.000025 0.000042 -0.049630 16 H -0.000044 0.000000 0.002538 -0.000058 -0.000053 -0.052360 13 14 15 16 1 C 0.000024 -0.002598 0.001270 0.000034 2 H 0.000027 0.001270 0.000022 0.000010 3 H 0.000000 0.000034 0.000010 0.000000 4 C -0.000068 -0.001533 0.001307 0.000007 5 H 0.000000 0.000024 0.000027 0.000000 6 C 0.002273 -0.003163 -0.001318 0.000014 7 H 0.000023 0.002152 0.000036 -0.000044 8 H -0.000028 -0.000034 0.000093 0.000000 9 C -0.042421 -0.069818 -0.002900 0.002538 10 H -0.000822 0.001055 0.000025 -0.000058 11 H -0.000360 0.000876 0.000042 -0.000053 12 C 0.403814 0.548271 -0.049630 -0.052360 13 H 0.465893 -0.044979 0.002265 -0.002728 14 C -0.044979 5.202874 0.396642 0.397007 15 H 0.002265 0.396642 0.455054 -0.021466 16 H -0.002728 0.397007 -0.021466 0.468717 Mulliken atomic charges: 1 1 C -0.428079 2 H 0.218522 3 H 0.208382 4 C -0.207499 5 H 0.217088 6 C -0.457388 7 H 0.223980 8 H 0.224993 9 C -0.457388 10 H 0.224993 11 H 0.223980 12 C -0.207499 13 H 0.217088 14 C -0.428079 15 H 0.218522 16 H 0.208382 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001175 2 H 0.000000 3 H 0.000000 4 C 0.009590 5 H 0.000000 6 C -0.008415 7 H 0.000000 8 H 0.000000 9 C -0.008415 10 H 0.000000 11 H 0.000000 12 C 0.009590 13 H 0.000000 14 C -0.001175 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 654.9802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4558 Tot= 0.4558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3817 YY= -38.8105 ZZ= -38.4505 XY= 2.1467 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1659 YY= -0.2629 ZZ= 0.0971 XY= 2.1467 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3643 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3734 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1766 XYZ= 3.1874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.3194 YYYY= -517.5495 ZZZZ= -243.2010 XXXY= -0.4091 XXXZ= 0.0000 YYYX= 14.6621 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.2411 XXZZ= -63.6944 YYZZ= -117.1818 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.7827 N-N= 2.237678945063D+02 E-N=-9.857937275164D+02 KE= 2.312702454114D+02 Symmetry A KE= 1.167388317649D+02 Symmetry B KE= 1.145314136465D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07193742 B2=1.07356378 B3=1.31580388 B4=1.07714884 B5=1.51480213 B6=1.0865134 B7=1.08765836 B8=1.53930132 B9=1.08765836 B10=1.0865134 B11=1.51480213 B12=1.07714884 B13=1.31580388 B14=1.07193742 B15=1.07356378 A1=116.2562061 A2=122.56287089 A3=118.88092967 A4=127.1124507 A5=109.17107334 A6=107.33062629 A7=116.41158329 A8=107.99004486 A9=109.39929344 A10=116.41158329 A11=113.99634263 A12=127.1124507 A13=122.56287089 A14=121.17362435 D1=-179.02699637 D2=178.89073856 D3=-2.35053855 D4=122.84359461 D5=-122.65960041 D6=-1.57998869 D7=-163.49943462 D8=-48.5351163 D9=75.77168905 D10=177.23029943 D11=-1.57998869 D12=-2.35053855 D13=178.66934838 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|13-Feb-2012|0||# OPT HF/3-21G GEOM=CONNECTIVITY||gauche1||0,1|C,1.8064665885,-0.565959137,-0.703319 96|H,1.8061691522,-0.5651831163,0.3686171414|H,2.7693969803,-0.5664249 323,-1.1779819852|C,0.6978641427,-0.5474997608,-1.4118393512|H,0.76754 16029,-0.5312032298,-2.4866086769|C,-0.7228639507,-0.5723630606,-0.886 9212801|H,-1.2548738089,0.3001947834,-1.2558652858|H,-1.216738559,-1.4 344735276,-1.3294753622|C,-0.8868222542,-0.6629504532,0.6409400188|H,- 1.9101753652,-0.9651985421,0.8516417144|H,-0.2540448821,-1.4581767829, 1.0252826283|C,-0.6210152645,0.6064755149,1.4235828724|H,-0.7924795391 ,0.5120652329,2.4827978317|C,-0.2376962009,1.7698728277,0.9430487454|H ,-0.0338325306,1.925318634,-0.0977807533|H,-0.0965614164,2.6176258944, 1.5864264766||Version=IA32W-G03RevC.01|State=1-A|HF=-231.6877162|RMSD= 3.659e-009|RMSF=9.654e-006|Dipole=-0.1412185,-0.1083747,-0.0215801|PG= C02 [X(C6H10)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 13 19:12:46 2012.