Entering Link 1 = C:\G03W\l1.exe PID= 4696. 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=anti2.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; ----- anti2 ----- 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 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 180. D2 0. D3 -180. D4 -30. D5 -150. D6 90. D7 60. D8 -60. D9 -180. D10 90. D11 -90. D12 0. D13 180. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -0.299986 0.504403 -2.574267 8 1 0 -2.047289 0.504403 -2.574267 9 6 0 -1.173638 -1.451926 -2.730933 10 1 0 -2.047289 -1.956329 -2.374267 11 1 0 -0.299986 -1.956329 -2.374267 12 6 0 -1.173638 -1.451926 -4.270933 13 1 0 -0.246990 -1.451926 -4.805933 14 6 0 -2.347275 -1.451926 -4.948533 15 1 0 -3.273922 -1.451926 -4.413533 16 1 0 -2.347275 -1.451926 -6.018533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 2.640315 3.691218 2.432624 2.148263 3.067328 8 H 3.327561 4.210284 3.641061 2.148263 2.483995 9 C 3.308098 4.234691 3.367701 2.514810 3.109057 10 H 3.695370 4.458877 4.006797 2.732978 2.968226 11 H 3.091012 3.972428 2.952076 2.732978 3.471114 12 C 4.661157 5.657834 4.525095 3.875582 4.473243 13 H 5.026538 6.057696 4.661157 4.473243 5.223932 14 C 5.666196 6.621218 5.683831 4.661157 5.026538 15 H 5.683831 6.549488 5.898805 4.525095 4.661157 16 H 6.621218 7.606911 6.549488 5.657834 6.057696 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514810 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 2.968226 3.471114 2.272510 3.067328 14 C 3.308098 3.695370 3.091012 2.509019 2.640315 15 H 3.367701 4.006797 2.952076 2.691159 2.432624 16 H 4.234691 4.458877 3.972428 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641061 2.105120 3.052261 1.070000 0.000000 16 H 4.210284 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173638 0.725963 2.474267 2 1 0 1.173638 0.725963 3.544267 3 1 0 2.100285 0.725963 1.939267 4 6 0 0.000000 0.725963 1.796667 5 1 0 -0.926647 0.725963 2.331667 6 6 0 0.000000 0.725963 0.256667 7 1 0 0.873651 1.230366 -0.100000 8 1 0 -0.873651 1.230366 -0.100000 9 6 0 0.000000 -0.725963 -0.256667 10 1 0 -0.873651 -1.230366 0.100000 11 1 0 0.873651 -1.230366 0.100000 12 6 0 0.000000 -0.725963 -1.796667 13 1 0 0.926647 -0.725963 -2.331667 14 6 0 -1.173638 -0.725963 -2.474267 15 1 0 -2.100285 -0.725963 -1.939267 16 1 0 -1.173638 -0.725963 -3.544267 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781207 1.4814249 1.4308005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816312919 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.682792776 A.U. after 11 cycles Convg = 0.6176D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224010 0.394136 0.400323 0.525242 -0.039499 -0.089784 2 H 0.394136 0.463025 -0.018968 -0.050236 -0.001311 0.002482 3 H 0.400323 -0.018968 0.464663 -0.054357 0.001980 -0.001955 4 C 0.525242 -0.050236 -0.054357 5.308908 0.399712 0.272702 5 H -0.039499 -0.001311 0.001980 0.399712 0.444470 -0.030732 6 C -0.089784 0.002482 -0.001955 0.272702 -0.030732 5.464798 7 H -0.000156 0.000046 0.001547 -0.044343 0.001585 0.393246 8 H 0.002573 -0.000052 0.000056 -0.041896 -0.001198 0.385362 9 C 0.000046 -0.000052 0.000287 -0.089979 0.001006 0.228475 10 H 0.000362 -0.000002 0.000008 0.000097 0.000419 -0.045782 11 H 0.002371 -0.000016 0.000379 -0.000584 0.000094 -0.045927 12 C -0.000057 0.000001 -0.000009 0.005603 -0.000038 -0.089979 13 H 0.000002 0.000000 0.000000 -0.000038 0.000000 0.001006 14 C -0.000001 0.000000 0.000000 -0.000057 0.000002 0.000046 15 H 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000287 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000052 7 8 9 10 11 12 1 C -0.000156 0.002573 0.000046 0.000362 0.002371 -0.000057 2 H 0.000046 -0.000052 -0.000052 -0.000002 -0.000016 0.000001 3 H 0.001547 0.000056 0.000287 0.000008 0.000379 -0.000009 4 C -0.044343 -0.041896 -0.089979 0.000097 -0.000584 0.005603 5 H 0.001585 -0.001198 0.001006 0.000419 0.000094 -0.000038 6 C 0.393246 0.385362 0.228475 -0.045782 -0.045927 -0.089979 7 H 0.484753 -0.021018 -0.045782 0.002953 -0.000956 0.000097 8 H -0.021018 0.490856 -0.045927 -0.000956 0.003177 -0.000584 9 C -0.045782 -0.045927 5.464798 0.393246 0.385362 0.272702 10 H 0.002953 -0.000956 0.393246 0.484753 -0.021018 -0.044343 11 H -0.000956 0.003177 0.385362 -0.021018 0.490856 -0.041896 12 C 0.000097 -0.000584 0.272702 -0.044343 -0.041896 5.308908 13 H 0.000419 0.000094 -0.030732 0.001585 -0.001198 0.399712 14 C 0.000362 0.002371 -0.089784 -0.000156 0.002573 0.525242 15 H 0.000008 0.000379 -0.001955 0.001547 0.000056 -0.054357 16 H -0.000002 -0.000016 0.002482 0.000046 -0.000052 -0.050236 13 14 15 16 1 C 0.000002 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000038 -0.000057 -0.000009 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.001006 0.000046 0.000287 -0.000052 7 H 0.000419 0.000362 0.000008 -0.000002 8 H 0.000094 0.002371 0.000379 -0.000016 9 C -0.030732 -0.089784 -0.001955 0.002482 10 H 0.001585 -0.000156 0.001547 0.000046 11 H -0.001198 0.002573 0.000056 -0.000052 12 C 0.399712 0.525242 -0.054357 -0.050236 13 H 0.444470 -0.039499 0.001980 -0.001311 14 C -0.039499 5.224010 0.400323 0.394136 15 H 0.001980 0.400323 0.464663 -0.018968 16 H -0.001311 0.394136 -0.018968 0.463025 Mulliken atomic charges: 1 1 C -0.419567 2 H 0.210947 3 H 0.206047 4 C -0.230766 5 H 0.223511 6 C -0.444192 7 H 0.227241 8 H 0.226779 9 C -0.444192 10 H 0.227241 11 H 0.226779 12 C -0.230766 13 H 0.223511 14 C -0.419567 15 H 0.206047 16 H 0.210947 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002573 2 H 0.000000 3 H 0.000000 4 C -0.007255 5 H 0.000000 6 C 0.009828 7 H 0.000000 8 H 0.000000 9 C 0.009828 10 H 0.000000 11 H 0.000000 12 C -0.007255 13 H 0.000000 14 C -0.002573 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 864.3496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1275 YY= -42.9979 ZZ= -38.2002 XY= -0.3017 XZ= -1.1571 YZ= -0.5396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9811 YY= -3.8894 ZZ= 0.9083 XY= -0.3017 XZ= -1.1571 YZ= -0.5396 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.0419 YYYY= -199.9188 ZZZZ= -760.4214 XXXY= -32.1970 XXXZ= -116.3103 YYYX= -41.0904 YYYZ= -149.3643 ZZZX= -115.3310 ZZZY= -119.4321 XXYY= -63.6787 XXZZ= -161.1452 YYZZ= -190.4697 XXYZ= -40.2061 YYXZ= -47.3302 ZZXY= -12.6831 N-N= 2.138816312919D+02 E-N=-9.658678843082D+02 KE= 2.311264547245D+02 Symmetry AG KE= 1.170932925843D+02 Symmetry AU KE= 1.140331621402D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050766074 -0.000265384 -0.020272560 2 1 0.005498412 -0.001116538 0.002071851 3 1 0.004416519 0.001184834 0.002844031 4 6 0.054014869 0.006041353 0.007059507 5 1 -0.004096693 -0.001136539 -0.001551170 6 6 -0.005246387 -0.009648404 0.029072353 7 1 0.006364134 0.005960121 -0.003274783 8 1 -0.006140138 0.004667325 -0.006159042 9 6 0.005246387 0.009648404 -0.029072353 10 1 -0.006364134 -0.005960121 0.003274783 11 1 0.006140138 -0.004667325 0.006159042 12 6 -0.054014869 -0.006041353 -0.007059507 13 1 0.004096693 0.001136539 0.001551170 14 6 0.050766074 0.000265384 0.020272560 15 1 -0.004416519 -0.001184834 -0.002844031 16 1 -0.005498412 0.001116538 -0.002071851 ------------------------------------------------------------------- Cartesian Forces: Max 0.054014869 RMS 0.017353457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043056468 RMS 0.008787302 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 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=-1.36722815D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634172 RMS(Int)= 0.00113160 Iteration 2 RMS(Cart)= 0.00180983 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R2 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R3 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R4 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R5 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R6 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R7 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R8 2.91018 0.00862 0.00000 0.02886 0.02886 2.93904 R9 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R10 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R11 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R12 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R13 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R14 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R15 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 A1 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A2 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A3 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A4 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A5 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A6 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A7 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A8 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A9 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A10 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A11 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A12 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A13 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A14 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A15 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A16 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A17 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A18 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A19 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A20 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A21 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A22 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A23 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A24 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 D1 0.00000 0.00054 0.00000 0.00717 0.00696 0.00696 D2 3.14159 0.00142 0.00000 0.04112 0.04134 -3.10026 D3 3.14159 0.00060 0.00000 0.00865 0.00843 -3.13316 D4 0.00000 0.00148 0.00000 0.04260 0.04281 0.04281 D5 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D6 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D7 1.57080 0.00111 0.00000 0.02859 0.02859 1.59938 D8 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D9 0.52360 0.00155 0.00000 0.06303 0.06304 0.58663 D10 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D11 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 D12 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D16 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03240 D17 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D20 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D21 -1.57080 -0.00111 0.00000 -0.02859 -0.02859 -1.59938 D22 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D23 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D24 -0.52360 -0.00155 0.00000 -0.06303 -0.06304 -0.58663 D25 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D26 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281 D27 3.14159 -0.00142 0.00000 -0.04112 -0.04134 3.10026 D28 3.14159 -0.00060 0.00000 -0.00865 -0.00843 3.13316 D29 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.127114 0.001800 NO RMS Displacement 0.045769 0.001200 NO Predicted change in Energy=-7.325629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002275 0.022142 0.021719 2 1 0 -0.012580 -0.007995 1.094086 3 1 0 0.952041 0.063106 -0.467734 4 6 0 -1.116716 0.011187 -0.674332 5 1 0 -2.059700 -0.022243 -0.161778 6 6 0 -1.150500 -0.000004 -2.196478 7 1 0 -0.272344 0.509686 -2.571719 8 1 0 -2.026437 0.526707 -2.553632 9 6 0 -1.196775 -1.451922 -2.752055 10 1 0 -2.074931 -1.961612 -2.376814 11 1 0 -0.320838 -1.978633 -2.394901 12 6 0 -1.230559 -1.463113 -4.274201 13 1 0 -0.287575 -1.429683 -4.786756 14 6 0 -2.345000 -1.474068 -4.970252 15 1 0 -3.299316 -1.515032 -4.480799 16 1 0 -2.334696 -1.443931 -6.042620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072841 0.000000 3 H 1.073294 1.837071 0.000000 4 C 1.313996 2.084896 2.079696 0.000000 5 H 2.066069 2.401687 3.028445 1.073801 0.000000 6 C 2.497861 3.481773 2.722722 1.522562 2.228709 7 H 2.652651 3.711280 2.474935 2.135777 3.047196 8 H 3.314250 4.200879 3.665682 2.150610 2.454266 9 C 3.360582 4.275517 3.482936 2.542445 3.081908 10 H 3.739538 4.485205 4.111767 2.776428 2.944108 11 H 3.153511 4.018889 3.082676 2.748302 3.440631 12 C 4.708459 5.693800 4.645673 3.891732 4.435720 13 H 5.030966 6.056494 4.734872 4.435720 5.148955 14 C 5.713736 6.660762 5.788441 4.708459 5.030966 15 H 5.788441 6.644783 6.055514 4.645673 4.734872 16 H 6.660762 7.641120 6.644783 5.693800 6.056494 6 7 8 9 10 6 C 0.000000 7 H 1.082473 0.000000 8 H 1.082705 1.754269 0.000000 9 C 1.555272 2.176005 2.154688 0.000000 10 H 2.176005 3.065064 2.495064 1.082473 0.000000 11 H 2.154688 2.495064 3.034962 1.082705 1.754269 12 C 2.542445 2.776428 2.748302 1.522562 2.135777 13 H 3.081908 2.944108 3.440631 2.228709 3.047196 14 C 3.360582 3.739538 3.153511 2.497861 2.652651 15 H 3.482936 4.111767 3.082676 2.722722 2.474935 16 H 4.275517 4.485205 4.018889 3.481773 3.711280 11 12 13 14 15 11 H 0.000000 12 C 2.150610 0.000000 13 H 2.454266 1.073801 0.000000 14 C 3.314250 1.313996 2.066069 0.000000 15 H 3.665682 2.079696 3.028445 1.073294 0.000000 16 H 4.200879 2.084896 2.401687 1.072841 1.837071 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171362 0.748105 2.495985 2 1 0 1.161058 0.717968 3.568353 3 1 0 2.125678 0.789069 2.006533 4 6 0 0.056921 0.737150 1.799935 5 1 0 -0.886063 0.703720 2.312489 6 6 0 0.023137 0.725959 0.277788 7 1 0 0.901293 1.235649 -0.097452 8 1 0 -0.852799 1.252670 -0.079366 9 6 0 -0.023137 -0.725959 -0.277788 10 1 0 -0.901293 -1.235649 0.097452 11 1 0 0.852799 -1.252670 0.079366 12 6 0 -0.056921 -0.737150 -1.799935 13 1 0 0.886063 -0.703720 -2.312489 14 6 0 -1.171362 -0.748105 -2.495985 15 1 0 -2.125678 -0.789069 -2.006533 16 1 0 -1.161058 -0.717968 -3.568353 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933536 1.4502582 1.4100082 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1884158333 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.690191657 A.U. after 11 cycles Convg = 0.3064D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761843 0.000650262 0.000927531 2 1 0.002362202 0.000424171 0.000229704 3 1 0.002409313 -0.000010496 0.002041438 4 6 -0.000367029 -0.001407697 -0.006750874 5 1 -0.002269794 -0.001166908 -0.001014985 6 6 -0.002394100 -0.000575275 0.006787441 7 1 0.000549056 -0.000485616 -0.002532918 8 1 0.000361678 0.001385917 -0.000730996 9 6 0.002394100 0.000575275 -0.006787441 10 1 -0.000549056 0.000485616 0.002532918 11 1 -0.000361678 -0.001385917 0.000730996 12 6 0.000367029 0.001407697 0.006750874 13 1 0.002269794 0.001166908 0.001014985 14 6 0.000761843 -0.000650262 -0.000927531 15 1 -0.002409313 0.000010496 -0.002041438 16 1 -0.002362202 -0.000424171 -0.000229704 ------------------------------------------------------------------- Cartesian Forces: Max 0.006787441 RMS 0.002367787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005104002 RMS 0.001802284 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01260 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.629431000.000001000.000001000.00000 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=-2.10042132D-03. Quartic linear search produced a step of 0.05845. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.07125949 RMS(Int)= 0.00190067 Iteration 2 RMS(Cart)= 0.00244393 RMS(Int)= 0.00001978 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00001970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02737 0.00019 0.00031 0.00061 0.00092 2.02830 R2 2.02823 0.00121 0.00036 0.00304 0.00340 2.03163 R3 2.48309 0.00510 -0.00455 0.00614 0.00159 2.48468 R4 2.02919 0.00155 0.00042 0.00386 0.00428 2.03347 R5 2.87723 -0.00455 -0.00193 -0.01490 -0.01683 2.86040 R6 2.04558 0.00109 0.00138 0.00324 0.00462 2.05019 R7 2.04602 0.00062 0.00140 0.00213 0.00354 2.04955 R8 2.93904 -0.00148 0.00169 -0.00382 -0.00213 2.93691 R9 2.04558 0.00109 0.00138 0.00324 0.00462 2.05019 R10 2.04602 0.00062 0.00140 0.00213 0.00354 2.04955 R11 2.87723 -0.00455 -0.00193 -0.01490 -0.01683 2.86040 R12 2.02919 0.00155 0.00042 0.00386 0.00428 2.03347 R13 2.48309 0.00510 -0.00455 0.00614 0.00159 2.48468 R14 2.02823 0.00121 0.00036 0.00304 0.00340 2.03163 R15 2.02737 0.00019 0.00031 0.00061 0.00092 2.02830 A1 2.05493 -0.00358 -0.00231 -0.02047 -0.02279 2.03214 A2 2.11894 0.00124 0.00143 0.00733 0.00875 2.12770 A3 2.10931 0.00234 0.00087 0.01313 0.01399 2.12330 A4 2.08543 0.00049 -0.00052 0.00483 0.00429 2.08972 A5 2.15131 0.00308 0.00333 0.01379 0.01709 2.16841 A6 2.04596 -0.00356 -0.00283 -0.01830 -0.02116 2.02480 A7 1.90191 0.00214 -0.00051 0.01648 0.01595 1.91786 A8 1.92214 0.00038 0.00067 0.00283 0.00350 1.92564 A9 1.94405 -0.00169 0.00195 -0.00468 -0.00273 1.94132 A10 1.88905 -0.00072 -0.00126 -0.00750 -0.00883 1.88023 A11 1.91758 -0.00090 0.00041 -0.00833 -0.00794 1.90964 A12 1.88835 0.00079 -0.00130 0.00085 -0.00047 1.88787 A13 1.91758 -0.00090 0.00041 -0.00833 -0.00794 1.90964 A14 1.88835 0.00079 -0.00130 0.00085 -0.00047 1.88787 A15 1.94405 -0.00169 0.00195 -0.00468 -0.00273 1.94132 A16 1.88905 -0.00072 -0.00126 -0.00750 -0.00883 1.88023 A17 1.90191 0.00214 -0.00051 0.01648 0.01595 1.91786 A18 1.92214 0.00038 0.00067 0.00283 0.00350 1.92564 A19 2.04596 -0.00356 -0.00283 -0.01830 -0.02116 2.02480 A20 2.15131 0.00308 0.00333 0.01379 0.01709 2.16841 A21 2.08543 0.00049 -0.00052 0.00483 0.00429 2.08972 A22 2.10931 0.00234 0.00087 0.01313 0.01399 2.12330 A23 2.11894 0.00124 0.00143 0.00733 0.00875 2.12770 A24 2.05493 -0.00358 -0.00231 -0.02047 -0.02279 2.03214 D1 0.00696 -0.00026 0.00041 -0.00465 -0.00421 0.00274 D2 -3.10026 -0.00037 0.00242 -0.01534 -0.01295 -3.11321 D3 -3.13316 0.00003 0.00049 0.00442 0.00493 -3.12822 D4 0.04281 -0.00007 0.00250 -0.00628 -0.00381 0.03901 D5 -0.51896 0.00122 0.00027 0.12767 0.12793 -0.39103 D6 -2.58861 0.00058 0.00172 0.12516 0.12686 -2.46175 D7 1.59938 0.00044 0.00167 0.12526 0.12690 1.72629 D8 2.65628 0.00104 0.00224 0.11678 0.11905 2.77534 D9 0.58663 0.00041 0.00368 0.11428 0.11798 0.70461 D10 -1.50856 0.00026 0.00364 0.11438 0.11802 -1.39054 D11 1.03240 -0.00098 -0.00086 -0.01207 -0.01293 1.01948 D12 -1.02655 -0.00006 0.00121 0.00116 0.00234 -1.02421 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.08263 0.00092 0.00207 0.01323 0.01527 1.09790 D16 -1.03240 0.00098 0.00086 0.01207 0.01293 -1.01948 D17 -1.08263 -0.00092 -0.00207 -0.01323 -0.01527 -1.09790 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02655 0.00006 -0.00121 -0.00116 -0.00234 1.02421 D20 1.50856 -0.00026 -0.00364 -0.11438 -0.11802 1.39054 D21 -1.59938 -0.00044 -0.00167 -0.12526 -0.12690 -1.72629 D22 -2.65628 -0.00104 -0.00224 -0.11678 -0.11905 -2.77534 D23 0.51896 -0.00122 -0.00027 -0.12767 -0.12793 0.39103 D24 -0.58663 -0.00041 -0.00368 -0.11428 -0.11798 -0.70461 D25 2.58861 -0.00058 -0.00172 -0.12516 -0.12686 2.46175 D26 -0.04281 0.00007 -0.00250 0.00628 0.00381 -0.03901 D27 3.10026 0.00037 -0.00242 0.01534 0.01295 3.11321 D28 3.13316 -0.00003 -0.00049 -0.00442 -0.00493 3.12822 D29 -0.00696 0.00026 -0.00041 0.00465 0.00421 -0.00274 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.195912 0.001800 NO RMS Displacement 0.071295 0.001200 NO Predicted change in Energy=-1.288261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012466 0.054344 0.047589 2 1 0 -0.010535 0.015823 1.119980 3 1 0 0.980397 0.166778 -0.406609 4 6 0 -1.084046 -0.019942 -0.674174 5 1 0 -2.038107 -0.119916 -0.186642 6 6 0 -1.110063 -0.006524 -2.187548 7 1 0 -0.204789 0.454657 -2.568115 8 1 0 -1.952593 0.575555 -2.544805 9 6 0 -1.237212 -1.445402 -2.760986 10 1 0 -2.142487 -1.906583 -2.380419 11 1 0 -0.394682 -2.027481 -2.403729 12 6 0 -1.263229 -1.431984 -4.274360 13 1 0 -0.309169 -1.332010 -4.761891 14 6 0 -2.359741 -1.506270 -4.996123 15 1 0 -3.327672 -1.618704 -4.541924 16 1 0 -2.336740 -1.467749 -6.068513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073329 0.000000 3 H 1.075095 1.826256 0.000000 4 C 1.314838 2.091098 2.090067 0.000000 5 H 2.071251 2.415933 3.040057 1.076064 0.000000 6 C 2.501922 3.485571 2.751691 1.513657 2.208562 7 H 2.655063 3.719187 2.481863 2.141344 3.059837 8 H 3.294484 4.185157 3.652589 2.146684 2.460065 9 C 3.420384 4.324558 3.613862 2.531833 3.004261 10 H 3.792661 4.526992 4.236408 2.755174 2.831206 11 H 3.241717 4.091355 3.270184 2.738028 3.354865 12 C 4.745083 5.724010 4.748620 3.871345 4.362498 13 H 5.015628 6.041708 4.783077 4.362498 5.038978 14 C 5.788084 6.726236 5.917706 4.745083 5.015628 15 H 5.917706 6.762561 6.232836 4.748620 4.783077 16 H 6.726236 7.699783 6.762561 5.724010 6.041708 6 7 8 9 10 6 C 0.000000 7 H 1.084916 0.000000 8 H 1.084576 1.752136 0.000000 9 C 1.554144 2.171018 2.154709 0.000000 10 H 2.171018 3.060288 2.494813 1.084916 0.000000 11 H 2.154709 2.494813 3.036904 1.084576 1.752136 12 C 2.531833 2.755174 2.738028 1.513657 2.141344 13 H 3.004261 2.831206 3.354865 2.208562 3.059837 14 C 3.420384 3.792661 3.241717 2.501922 2.655063 15 H 3.613862 4.236408 3.270184 2.751691 2.481863 16 H 4.324558 4.526992 4.091355 3.485571 3.719187 11 12 13 14 15 11 H 0.000000 12 C 2.146684 0.000000 13 H 2.460065 1.076064 0.000000 14 C 3.294484 1.314838 2.071251 0.000000 15 H 3.652589 2.090067 3.040057 1.075095 0.000000 16 H 4.185157 2.091098 2.415933 1.073329 1.826256 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186104 0.780307 2.521856 2 1 0 1.163103 0.741786 3.594247 3 1 0 2.154035 0.892741 2.067657 4 6 0 0.089592 0.706021 1.800093 5 1 0 -0.864469 0.606047 2.287624 6 6 0 0.063574 0.719439 0.286719 7 1 0 0.968849 1.180620 -0.093848 8 1 0 -0.778955 1.301518 -0.070538 9 6 0 -0.063574 -0.719439 -0.286719 10 1 0 -0.968849 -1.180620 0.093848 11 1 0 0.778955 -1.301518 0.070538 12 6 0 -0.089592 -0.706021 -1.800093 13 1 0 0.864469 -0.606047 -2.287624 14 6 0 -1.186104 -0.780307 -2.521856 15 1 0 -2.154035 -0.892741 -2.067657 16 1 0 -1.163103 -0.741786 -3.594247 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3598054 1.4195751 1.3926882 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8772423346 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.691593355 A.U. after 11 cycles Convg = 0.3098D-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 0.001313423 0.001113429 0.000968377 2 1 0.000258840 -0.000078393 0.000023553 3 1 0.000086590 -0.000224495 0.000385060 4 6 -0.001378262 0.000272705 -0.002772016 5 1 -0.000226257 -0.001183189 -0.000146905 6 6 0.000246847 0.000535783 0.001219374 7 1 -0.000083172 -0.000642670 -0.000264931 8 1 0.000470484 0.000422170 0.000303576 9 6 -0.000246847 -0.000535783 -0.001219374 10 1 0.000083172 0.000642670 0.000264931 11 1 -0.000470484 -0.000422170 -0.000303576 12 6 0.001378262 -0.000272705 0.002772016 13 1 0.000226257 0.001183189 0.000146905 14 6 -0.001313423 -0.001113429 -0.000968377 15 1 -0.000086590 0.000224495 -0.000385060 16 1 -0.000258840 0.000078393 -0.000023553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772016 RMS 0.000869145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002185079 RMS 0.000568376 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.09D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00166 0.00237 0.00237 0.01256 0.01304 Eigenvalues --- 0.02681 0.02682 0.02699 0.02743 0.04085 Eigenvalues --- 0.04104 0.05379 0.05456 0.08933 0.09108 Eigenvalues --- 0.12606 0.12804 0.15677 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16027 0.20620 0.21953 Eigenvalues --- 0.22001 0.22545 0.27213 0.28519 0.28988 Eigenvalues --- 0.37122 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37317 0.37374 Eigenvalues --- 0.53930 0.619811000.000001000.000001000.00000 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=-8.57885318D-04. Quartic linear search produced a step of 0.89163. Iteration 1 RMS(Cart)= 0.10878453 RMS(Int)= 0.01562403 Iteration 2 RMS(Cart)= 0.01901847 RMS(Int)= 0.00015276 Iteration 3 RMS(Cart)= 0.00019249 RMS(Int)= 0.00002914 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02830 0.00002 0.00082 -0.00031 0.00052 2.02881 R2 2.03163 -0.00011 0.00303 -0.00272 0.00031 2.03194 R3 2.48468 0.00219 0.00142 0.00152 0.00294 2.48762 R4 2.03347 0.00024 0.00381 -0.00170 0.00211 2.03558 R5 2.86040 -0.00154 -0.01500 0.00160 -0.01340 2.84700 R6 2.05019 -0.00025 0.00412 -0.00335 0.00077 2.05096 R7 2.04955 -0.00024 0.00315 -0.00246 0.00069 2.05024 R8 2.93691 0.00015 -0.00190 0.00408 0.00218 2.93909 R9 2.05019 -0.00025 0.00412 -0.00335 0.00077 2.05096 R10 2.04955 -0.00024 0.00315 -0.00246 0.00069 2.05024 R11 2.86040 -0.00154 -0.01500 0.00160 -0.01340 2.84700 R12 2.03347 0.00024 0.00381 -0.00170 0.00211 2.03558 R13 2.48468 0.00219 0.00142 0.00152 0.00294 2.48762 R14 2.03163 -0.00011 0.00303 -0.00272 0.00031 2.03194 R15 2.02830 0.00002 0.00082 -0.00031 0.00052 2.02881 A1 2.03214 -0.00043 -0.02032 0.01064 -0.00972 2.02242 A2 2.12770 0.00008 0.00781 -0.00444 0.00332 2.13102 A3 2.12330 0.00035 0.01247 -0.00599 0.00644 2.12974 A4 2.08972 -0.00007 0.00382 -0.00372 0.00002 2.08974 A5 2.16841 0.00070 0.01524 -0.00452 0.01064 2.17904 A6 2.02480 -0.00063 -0.01886 0.00761 -0.01133 2.01347 A7 1.91786 0.00045 0.01422 -0.00530 0.00893 1.92679 A8 1.92564 -0.00015 0.00312 -0.00677 -0.00366 1.92199 A9 1.94132 -0.00041 -0.00243 0.00054 -0.00189 1.93943 A10 1.88023 -0.00009 -0.00787 0.00537 -0.00254 1.87768 A11 1.90964 -0.00010 -0.00708 0.00583 -0.00126 1.90837 A12 1.88787 0.00030 -0.00042 0.00068 0.00024 1.88811 A13 1.90964 -0.00010 -0.00708 0.00583 -0.00126 1.90837 A14 1.88787 0.00030 -0.00042 0.00068 0.00024 1.88811 A15 1.94132 -0.00041 -0.00243 0.00054 -0.00189 1.93943 A16 1.88023 -0.00009 -0.00787 0.00537 -0.00254 1.87768 A17 1.91786 0.00045 0.01422 -0.00530 0.00893 1.92679 A18 1.92564 -0.00015 0.00312 -0.00677 -0.00366 1.92199 A19 2.02480 -0.00063 -0.01886 0.00761 -0.01133 2.01347 A20 2.16841 0.00070 0.01524 -0.00452 0.01064 2.17904 A21 2.08972 -0.00007 0.00382 -0.00372 0.00002 2.08974 A22 2.12330 0.00035 0.01247 -0.00599 0.00644 2.12974 A23 2.12770 0.00008 0.00781 -0.00444 0.00332 2.13102 A24 2.03214 -0.00043 -0.02032 0.01064 -0.00972 2.02242 D1 0.00274 0.00000 -0.00376 -0.00210 -0.00586 -0.00311 D2 -3.11321 0.00018 -0.01155 0.02871 0.01716 -3.09605 D3 -3.12822 -0.00028 0.00440 -0.02667 -0.02227 3.13269 D4 0.03901 -0.00010 -0.00339 0.00414 0.00075 0.03976 D5 -0.39103 0.00050 0.11407 0.10792 0.22200 -0.16903 D6 -2.46175 0.00042 0.11311 0.10875 0.22186 -2.23989 D7 1.72629 0.00041 0.11315 0.11204 0.22520 1.95148 D8 2.77534 0.00066 0.10615 0.13784 0.24399 3.01933 D9 0.70461 0.00058 0.10519 0.13867 0.24385 0.94846 D10 -1.39054 0.00058 0.10523 0.14196 0.24719 -1.14335 D11 1.01948 -0.00024 -0.01153 0.00238 -0.00913 1.01035 D12 -1.02421 -0.00025 0.00209 -0.00762 -0.00554 -1.02975 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09790 -0.00001 0.01361 -0.01000 0.00359 1.10150 D16 -1.01948 0.00024 0.01153 -0.00238 0.00913 -1.01035 D17 -1.09790 0.00001 -0.01361 0.01000 -0.00359 -1.10150 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02421 0.00025 -0.00209 0.00762 0.00554 1.02975 D20 1.39054 -0.00058 -0.10523 -0.14196 -0.24719 1.14335 D21 -1.72629 -0.00041 -0.11315 -0.11204 -0.22520 -1.95148 D22 -2.77534 -0.00066 -0.10615 -0.13784 -0.24399 -3.01933 D23 0.39103 -0.00050 -0.11407 -0.10792 -0.22200 0.16903 D24 -0.70461 -0.00058 -0.10519 -0.13867 -0.24385 -0.94846 D25 2.46175 -0.00042 -0.11311 -0.10875 -0.22186 2.23989 D26 -0.03901 0.00010 0.00339 -0.00414 -0.00075 -0.03976 D27 3.11321 -0.00018 0.01155 -0.02871 -0.01716 3.09605 D28 3.12822 0.00028 -0.00440 0.02667 0.02227 -3.13269 D29 -0.00274 0.00000 0.00376 0.00210 0.00586 0.00311 Item Value Threshold Converged? Maximum Force 0.002185 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.349215 0.001800 NO RMS Displacement 0.126314 0.001200 NO Predicted change in Energy=-1.031991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029252 0.120943 0.086592 2 1 0 -0.012240 0.042939 1.156553 3 1 0 0.993294 0.351575 -0.330076 4 6 0 -1.032774 -0.060716 -0.669710 5 1 0 -1.979177 -0.298469 -0.213513 6 6 0 -1.034045 -0.021584 -2.175768 7 1 0 -0.081022 0.343078 -2.545486 8 1 0 -1.804041 0.655239 -2.530895 9 6 0 -1.313230 -1.430342 -2.772765 10 1 0 -2.266254 -1.795004 -2.403047 11 1 0 -0.543234 -2.107165 -2.417638 12 6 0 -1.314502 -1.391210 -4.278823 13 1 0 -0.368098 -1.153457 -4.735021 14 6 0 -2.376527 -1.572869 -5.035126 15 1 0 -3.340569 -1.803501 -4.618458 16 1 0 -2.335035 -1.494865 -6.105086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073602 0.000000 3 H 1.075259 1.821104 0.000000 4 C 1.316393 2.094629 2.095301 0.000000 5 H 2.073585 2.421256 3.044951 1.077183 0.000000 6 C 2.503835 3.486060 2.766936 1.506566 2.195538 7 H 2.643737 3.714823 2.462168 2.141826 3.074521 8 H 3.240012 4.145207 3.572241 2.138096 2.512070 9 C 3.519186 4.393481 3.802896 2.525346 2.876525 10 H 3.890823 4.596669 4.419238 2.744756 2.667600 11 H 3.400497 4.204729 3.572707 2.735481 3.192410 12 C 4.811355 5.770267 4.894469 3.856848 4.261763 13 H 5.002993 6.022345 4.849953 4.261763 4.875511 14 C 5.906672 6.821846 6.098908 4.811355 5.002993 15 H 6.098908 6.916492 6.466602 4.894469 4.849953 16 H 6.821846 7.777636 6.916492 5.770267 6.022345 6 7 8 9 10 6 C 0.000000 7 H 1.085322 0.000000 8 H 1.084942 1.751129 0.000000 9 C 1.555298 2.171408 2.156165 0.000000 10 H 2.171408 3.060543 2.496733 1.085322 0.000000 11 H 2.156165 2.496733 3.038641 1.084942 1.751129 12 C 2.525346 2.744756 2.735481 1.506566 2.141826 13 H 2.876525 2.667600 3.192410 2.195538 3.074521 14 C 3.519186 3.890823 3.400497 2.503835 2.643737 15 H 3.802896 4.419238 3.572707 2.766936 2.462168 16 H 4.393481 4.596669 4.204729 3.486060 3.714823 11 12 13 14 15 11 H 0.000000 12 C 2.138096 0.000000 13 H 2.512070 1.077183 0.000000 14 C 3.240012 1.316393 2.073585 0.000000 15 H 3.572241 2.095301 3.044951 1.075259 0.000000 16 H 4.145207 2.094629 2.421256 1.073602 1.821104 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202889 0.846906 2.560859 2 1 0 1.161398 0.768902 3.630820 3 1 0 2.166932 1.077538 2.144191 4 6 0 0.140864 0.665247 1.804556 5 1 0 -0.805540 0.427494 2.260754 6 6 0 0.139592 0.704379 0.298499 7 1 0 1.092616 1.069041 -0.071220 8 1 0 -0.630404 1.381202 -0.056629 9 6 0 -0.139592 -0.704379 -0.298499 10 1 0 -1.092616 -1.069041 0.071220 11 1 0 0.630404 -1.381202 0.056629 12 6 0 -0.140864 -0.665247 -1.804556 13 1 0 0.805540 -0.427494 -2.260754 14 6 0 -1.202889 -0.846906 -2.560859 15 1 0 -2.166932 -1.077538 -2.144191 16 1 0 -1.161398 -0.768902 -3.630820 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5838959 1.3744839 1.3589417 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3261753470 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.692425914 A.U. after 12 cycles Convg = 0.3341D-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 0.000829829 -0.000000099 0.000347227 2 1 -0.000868677 0.000574594 -0.000094662 3 1 -0.000623063 -0.000065518 -0.000548221 4 6 0.000962958 -0.001973026 0.001138434 5 1 0.000179092 0.000569639 0.000212095 6 6 -0.000338047 0.000421904 -0.001883054 7 1 -0.000102600 -0.000307268 0.000728775 8 1 -0.000287502 0.000278963 -0.000091484 9 6 0.000338047 -0.000421904 0.001883054 10 1 0.000102600 0.000307268 -0.000728775 11 1 0.000287502 -0.000278963 0.000091484 12 6 -0.000962958 0.001973026 -0.001138434 13 1 -0.000179092 -0.000569639 -0.000212095 14 6 -0.000829829 0.000000099 -0.000347227 15 1 0.000623063 0.000065518 0.000548221 16 1 0.000868677 -0.000574594 0.000094662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973026 RMS 0.000757097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001078155 RMS 0.000443173 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= 8.07D-01 RLast= 8.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00182 0.00237 0.00237 0.01265 0.01508 Eigenvalues --- 0.02681 0.02681 0.02694 0.02921 0.04107 Eigenvalues --- 0.04159 0.05384 0.05465 0.08915 0.09093 Eigenvalues --- 0.12598 0.12836 0.15948 0.15989 0.16000 Eigenvalues --- 0.16000 0.16017 0.16163 0.20600 0.21945 Eigenvalues --- 0.22003 0.22586 0.27528 0.28519 0.28992 Eigenvalues --- 0.37121 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37304 0.37408 Eigenvalues --- 0.53930 0.622161000.000001000.000001000.00000 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=-2.80966257D-04. Quartic linear search produced a step of -0.02809. Iteration 1 RMS(Cart)= 0.03071524 RMS(Int)= 0.00038241 Iteration 2 RMS(Cart)= 0.00063767 RMS(Int)= 0.00008839 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00008839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02881 -0.00010 -0.00001 -0.00019 -0.00021 2.02861 R2 2.03194 -0.00036 -0.00001 -0.00100 -0.00101 2.03094 R3 2.48762 -0.00063 -0.00008 -0.00134 -0.00142 2.48621 R4 2.03558 -0.00019 -0.00006 -0.00035 -0.00040 2.03518 R5 2.84700 0.00108 0.00038 0.00221 0.00259 2.84958 R6 2.05096 -0.00044 -0.00002 -0.00107 -0.00109 2.04987 R7 2.05024 0.00041 -0.00002 0.00114 0.00112 2.05137 R8 2.93909 -0.00057 -0.00006 -0.00124 -0.00130 2.93778 R9 2.05096 -0.00044 -0.00002 -0.00107 -0.00109 2.04987 R10 2.05024 0.00041 -0.00002 0.00114 0.00112 2.05137 R11 2.84700 0.00108 0.00038 0.00221 0.00259 2.84958 R12 2.03558 -0.00019 -0.00006 -0.00035 -0.00040 2.03518 R13 2.48762 -0.00063 -0.00008 -0.00134 -0.00142 2.48621 R14 2.03194 -0.00036 -0.00001 -0.00100 -0.00101 2.03094 R15 2.02881 -0.00010 -0.00001 -0.00019 -0.00021 2.02861 A1 2.02242 0.00100 0.00027 0.00537 0.00558 2.02800 A2 2.13102 -0.00048 -0.00009 -0.00259 -0.00274 2.12828 A3 2.12974 -0.00052 -0.00018 -0.00269 -0.00292 2.12682 A4 2.08974 -0.00025 0.00000 -0.00108 -0.00137 2.08837 A5 2.17904 -0.00009 -0.00030 0.00117 0.00058 2.17963 A6 2.01347 0.00037 0.00032 0.00169 0.00172 2.01519 A7 1.92679 -0.00054 -0.00025 -0.00581 -0.00606 1.92073 A8 1.92199 0.00003 0.00010 0.00100 0.00110 1.92309 A9 1.93943 0.00029 0.00005 0.00095 0.00100 1.94043 A10 1.87768 0.00017 0.00007 0.00209 0.00216 1.87984 A11 1.90837 0.00011 0.00004 0.00022 0.00025 1.90862 A12 1.88811 -0.00005 -0.00001 0.00174 0.00173 1.88984 A13 1.90837 0.00011 0.00004 0.00022 0.00025 1.90862 A14 1.88811 -0.00005 -0.00001 0.00174 0.00173 1.88984 A15 1.93943 0.00029 0.00005 0.00095 0.00100 1.94043 A16 1.87768 0.00017 0.00007 0.00209 0.00216 1.87984 A17 1.92679 -0.00054 -0.00025 -0.00581 -0.00606 1.92073 A18 1.92199 0.00003 0.00010 0.00100 0.00110 1.92309 A19 2.01347 0.00037 0.00032 0.00169 0.00172 2.01519 A20 2.17904 -0.00009 -0.00030 0.00117 0.00058 2.17963 A21 2.08974 -0.00025 0.00000 -0.00108 -0.00137 2.08837 A22 2.12974 -0.00052 -0.00018 -0.00269 -0.00292 2.12682 A23 2.13102 -0.00048 -0.00009 -0.00259 -0.00274 2.12828 A24 2.02242 0.00100 0.00027 0.00537 0.00558 2.02800 D1 -0.00311 -0.00028 0.00016 0.00281 0.00296 -0.00016 D2 -3.09605 -0.00099 -0.00048 -0.04372 -0.04418 -3.14022 D3 3.13269 0.00038 0.00063 0.02304 0.02365 -3.12685 D4 0.03976 -0.00033 -0.00002 -0.02349 -0.02349 0.01627 D5 -0.16903 0.00036 -0.00624 0.07379 0.06756 -0.10147 D6 -2.23989 0.00046 -0.00623 0.07419 0.06797 -2.17192 D7 1.95148 0.00033 -0.00633 0.07075 0.06444 2.01592 D8 3.01933 -0.00031 -0.00685 0.02914 0.02227 3.04160 D9 0.94846 -0.00020 -0.00685 0.02955 0.02268 0.97115 D10 -1.14335 -0.00034 -0.00694 0.02610 0.01915 -1.12420 D11 1.01035 0.00042 0.00026 0.00653 0.00679 1.01714 D12 -1.02975 0.00018 0.00016 0.00295 0.00311 -1.02664 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10150 -0.00024 -0.00010 -0.00358 -0.00368 1.09782 D16 -1.01035 -0.00042 -0.00026 -0.00653 -0.00679 -1.01714 D17 -1.10150 0.00024 0.00010 0.00358 0.00368 -1.09782 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02975 -0.00018 -0.00016 -0.00295 -0.00311 1.02664 D20 1.14335 0.00034 0.00694 -0.02610 -0.01915 1.12420 D21 -1.95148 -0.00033 0.00633 -0.07075 -0.06444 -2.01592 D22 -3.01933 0.00031 0.00685 -0.02914 -0.02227 -3.04160 D23 0.16903 -0.00036 0.00624 -0.07379 -0.06756 0.10147 D24 -0.94846 0.00020 0.00685 -0.02955 -0.02268 -0.97115 D25 2.23989 -0.00046 0.00623 -0.07419 -0.06797 2.17192 D26 -0.03976 0.00033 0.00002 0.02349 0.02349 -0.01627 D27 3.09605 0.00099 0.00048 0.04372 0.04418 3.14022 D28 -3.13269 -0.00038 -0.00063 -0.02304 -0.02365 3.12685 D29 0.00311 0.00028 -0.00016 -0.00281 -0.00296 0.00016 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.064634 0.001800 NO RMS Displacement 0.030558 0.001200 NO Predicted change in Energy=-1.459273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035388 0.130022 0.100010 2 1 0 -0.016485 0.075086 1.170841 3 1 0 0.992714 0.385778 -0.316102 4 6 0 -1.016467 -0.087056 -0.659855 5 1 0 -1.962243 -0.327835 -0.204450 6 6 0 -1.018559 -0.029155 -2.166676 7 1 0 -0.055557 0.316590 -2.526894 8 1 0 -1.771736 0.671409 -2.513554 9 6 0 -1.328716 -1.422771 -2.781857 10 1 0 -2.291718 -1.768516 -2.421639 11 1 0 -0.575540 -2.123335 -2.434979 12 6 0 -1.330808 -1.364870 -4.288678 13 1 0 -0.385032 -1.124091 -4.744084 14 6 0 -2.382664 -1.581948 -5.048543 15 1 0 -3.339990 -1.837704 -4.632432 16 1 0 -2.330790 -1.527012 -6.119374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073493 0.000000 3 H 1.074725 1.823736 0.000000 4 C 1.315643 2.092296 2.092498 0.000000 5 H 2.071922 2.416557 3.041954 1.076969 0.000000 6 C 2.504797 3.486265 2.764420 1.507935 2.197745 7 H 2.635091 3.705819 2.447705 2.138250 3.073188 8 H 3.223277 4.124472 3.542960 2.140537 2.523241 9 C 3.546421 4.425985 3.839249 2.526762 2.871110 10 H 3.921554 4.634811 4.456654 2.749083 2.664591 11 H 3.446305 4.259993 3.639328 2.737136 3.181514 12 C 4.833402 5.797178 4.923910 3.860049 4.260877 13 H 5.021433 6.046502 4.876978 4.260877 4.871334 14 C 5.940153 6.857500 6.136866 4.833402 5.021433 15 H 6.136866 6.955747 6.507449 4.923910 4.876978 16 H 6.857500 7.814728 6.955747 5.797178 6.046502 6 7 8 9 10 6 C 0.000000 7 H 1.084744 0.000000 8 H 1.085536 1.752525 0.000000 9 C 1.554609 2.170557 2.157276 0.000000 10 H 2.170557 3.059275 2.496410 1.084744 0.000000 11 H 2.157276 2.496410 3.040995 1.085536 1.752525 12 C 2.526762 2.749083 2.737136 1.507935 2.138250 13 H 2.871110 2.664591 3.181514 2.197745 3.073188 14 C 3.546421 3.921554 3.446305 2.504797 2.635091 15 H 3.839249 4.456654 3.639328 2.764420 2.447705 16 H 4.425985 4.634811 4.259993 3.486265 3.705819 11 12 13 14 15 11 H 0.000000 12 C 2.140537 0.000000 13 H 2.523241 1.076969 0.000000 14 C 3.223277 1.315643 2.071922 0.000000 15 H 3.542960 2.092498 3.041954 1.074725 0.000000 16 H 4.124472 2.092296 2.416557 1.073493 1.823736 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209026 0.855985 2.574277 2 1 0 1.157153 0.801049 3.645108 3 1 0 2.166352 1.111741 2.158165 4 6 0 0.157171 0.638907 1.814412 5 1 0 -0.788606 0.398128 2.269817 6 6 0 0.155078 0.696808 0.307590 7 1 0 1.118080 1.042553 -0.052627 8 1 0 -0.598098 1.397372 -0.039287 9 6 0 -0.155078 -0.696808 -0.307590 10 1 0 -1.118080 -1.042553 0.052627 11 1 0 0.598098 -1.397372 0.039287 12 6 0 -0.157171 -0.638907 -1.814412 13 1 0 0.788606 -0.398128 -2.269817 14 6 0 -1.209026 -0.855985 -2.574277 15 1 0 -2.166352 -1.111741 -2.158165 16 1 0 -1.157153 -0.801049 -3.645108 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9848910 1.3627943 1.3452947 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0993348524 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.692496947 A.U. after 10 cycles Convg = 0.6588D-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 0.000694134 0.000752647 0.000477822 2 1 -0.000090410 -0.000469245 -0.000105760 3 1 0.000030932 -0.000401412 -0.000140105 4 6 -0.001074229 0.001769350 0.000235785 5 1 0.000145240 -0.000615478 -0.000001722 6 6 0.000161359 -0.001652393 -0.000479868 7 1 0.000037161 -0.000000462 0.000083380 8 1 -0.000073963 0.000047838 0.000424316 9 6 -0.000161359 0.001652393 0.000479868 10 1 -0.000037161 0.000000462 -0.000083380 11 1 0.000073963 -0.000047838 -0.000424316 12 6 0.001074229 -0.001769350 -0.000235785 13 1 -0.000145240 0.000615478 0.000001722 14 6 -0.000694134 -0.000752647 -0.000477822 15 1 -0.000030932 0.000401412 0.000140105 16 1 0.000090410 0.000469245 0.000105760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769350 RMS 0.000633140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000922181 RMS 0.000314723 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 Trust test= 4.87D-01 RLast= 1.90D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00196 0.00237 0.00237 0.01260 0.01792 Eigenvalues --- 0.02621 0.02681 0.02682 0.03653 0.04108 Eigenvalues --- 0.04367 0.05379 0.05445 0.08927 0.09098 Eigenvalues --- 0.12602 0.12948 0.15211 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.20633 0.21951 Eigenvalues --- 0.22000 0.22790 0.27048 0.28519 0.28976 Eigenvalues --- 0.37121 0.37182 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37304 0.37348 Eigenvalues --- 0.53930 0.625781000.000001000.000001000.00000 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=-2.92594724D-05. Quartic linear search produced a step of -0.33147. Iteration 1 RMS(Cart)= 0.00781826 RMS(Int)= 0.00004464 Iteration 2 RMS(Cart)= 0.00005970 RMS(Int)= 0.00001822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02861 -0.00008 0.00007 -0.00028 -0.00021 2.02840 R2 2.03094 -0.00001 0.00033 -0.00037 -0.00004 2.03090 R3 2.48621 0.00062 0.00047 0.00066 0.00113 2.48733 R4 2.03518 0.00001 0.00013 -0.00019 -0.00005 2.03512 R5 2.84958 0.00043 -0.00086 0.00279 0.00193 2.85151 R6 2.04987 0.00001 0.00036 -0.00051 -0.00015 2.04972 R7 2.05137 -0.00005 -0.00037 0.00033 -0.00004 2.05133 R8 2.93778 -0.00035 0.00043 -0.00201 -0.00158 2.93621 R9 2.04987 0.00001 0.00036 -0.00051 -0.00015 2.04972 R10 2.05137 -0.00005 -0.00037 0.00033 -0.00004 2.05133 R11 2.84958 0.00043 -0.00086 0.00279 0.00193 2.85151 R12 2.03518 0.00001 0.00013 -0.00019 -0.00005 2.03512 R13 2.48621 0.00062 0.00047 0.00066 0.00113 2.48733 R14 2.03094 -0.00001 0.00033 -0.00037 -0.00004 2.03090 R15 2.02861 -0.00008 0.00007 -0.00028 -0.00021 2.02840 A1 2.02800 0.00023 -0.00185 0.00349 0.00163 2.02963 A2 2.12828 -0.00018 0.00091 -0.00198 -0.00108 2.12720 A3 2.12682 -0.00005 0.00097 -0.00143 -0.00046 2.12635 A4 2.08837 0.00006 0.00045 -0.00037 0.00015 2.08851 A5 2.17963 -0.00017 -0.00019 -0.00089 -0.00103 2.17860 A6 2.01519 0.00011 -0.00057 0.00126 0.00075 2.01594 A7 1.92073 -0.00026 0.00201 -0.00315 -0.00114 1.91959 A8 1.92309 -0.00059 -0.00037 -0.00229 -0.00265 1.92044 A9 1.94043 0.00092 -0.00033 0.00307 0.00274 1.94317 A10 1.87984 0.00018 -0.00072 0.00121 0.00050 1.88034 A11 1.90862 -0.00024 -0.00008 -0.00018 -0.00026 1.90836 A12 1.88984 -0.00003 -0.00057 0.00136 0.00079 1.89062 A13 1.90862 -0.00024 -0.00008 -0.00018 -0.00026 1.90836 A14 1.88984 -0.00003 -0.00057 0.00136 0.00079 1.89062 A15 1.94043 0.00092 -0.00033 0.00307 0.00274 1.94317 A16 1.87984 0.00018 -0.00072 0.00121 0.00050 1.88034 A17 1.92073 -0.00026 0.00201 -0.00315 -0.00114 1.91959 A18 1.92309 -0.00059 -0.00037 -0.00229 -0.00265 1.92044 A19 2.01519 0.00011 -0.00057 0.00126 0.00075 2.01594 A20 2.17963 -0.00017 -0.00019 -0.00089 -0.00103 2.17860 A21 2.08837 0.00006 0.00045 -0.00037 0.00015 2.08851 A22 2.12682 -0.00005 0.00097 -0.00143 -0.00046 2.12635 A23 2.12828 -0.00018 0.00091 -0.00198 -0.00108 2.12720 A24 2.02800 0.00023 -0.00185 0.00349 0.00163 2.02963 D1 -0.00016 0.00013 -0.00098 -0.00188 -0.00285 -0.00301 D2 -3.14022 0.00062 0.01464 -0.00069 0.01395 -3.12628 D3 -3.12685 -0.00059 -0.00784 -0.00828 -0.01611 3.14022 D4 0.01627 -0.00010 0.00779 -0.00709 0.00069 0.01696 D5 -0.10147 -0.00039 -0.02240 0.00406 -0.01834 -0.11980 D6 -2.17192 -0.00009 -0.02253 0.00593 -0.01661 -2.18853 D7 2.01592 -0.00026 -0.02136 0.00375 -0.01762 1.99830 D8 3.04160 0.00009 -0.00738 0.00521 -0.00216 3.03944 D9 0.97115 0.00038 -0.00752 0.00707 -0.00044 0.97071 D10 -1.12420 0.00021 -0.00635 0.00489 -0.00145 -1.12565 D11 1.01714 -0.00011 -0.00225 0.00207 -0.00018 1.01696 D12 -1.02664 -0.00018 -0.00103 -0.00004 -0.00107 -1.02772 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09782 -0.00007 0.00122 -0.00212 -0.00089 1.09692 D16 -1.01714 0.00011 0.00225 -0.00207 0.00018 -1.01696 D17 -1.09782 0.00007 -0.00122 0.00212 0.00089 -1.09692 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02664 0.00018 0.00103 0.00004 0.00107 1.02772 D20 1.12420 -0.00021 0.00635 -0.00489 0.00145 1.12565 D21 -2.01592 0.00026 0.02136 -0.00375 0.01762 -1.99830 D22 -3.04160 -0.00009 0.00738 -0.00521 0.00216 -3.03944 D23 0.10147 0.00039 0.02240 -0.00406 0.01834 0.11980 D24 -0.97115 -0.00038 0.00752 -0.00707 0.00044 -0.97071 D25 2.17192 0.00009 0.02253 -0.00593 0.01661 2.18853 D26 -0.01627 0.00010 -0.00779 0.00709 -0.00069 -0.01696 D27 3.14022 -0.00062 -0.01464 0.00069 -0.01395 3.12628 D28 3.12685 0.00059 0.00784 0.00828 0.01611 -3.14022 D29 0.00016 -0.00013 0.00098 0.00188 0.00285 0.00301 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.022708 0.001800 NO RMS Displacement 0.007832 0.001200 NO Predicted change in Energy=-3.771688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034012 0.130577 0.097823 2 1 0 -0.015588 0.069136 1.168297 3 1 0 0.993384 0.373761 -0.321050 4 6 0 -1.021600 -0.078427 -0.660127 5 1 0 -1.966109 -0.321299 -0.203271 6 6 0 -1.023218 -0.027914 -2.168236 7 1 0 -0.062053 0.322688 -2.528433 8 1 0 -1.780490 0.667649 -2.516190 9 6 0 -1.324058 -1.424012 -2.780297 10 1 0 -2.285222 -1.774614 -2.420100 11 1 0 -0.566785 -2.119575 -2.432343 12 6 0 -1.325675 -1.373499 -4.288407 13 1 0 -0.381166 -1.130627 -4.745262 14 6 0 -2.381287 -1.582503 -5.046357 15 1 0 -3.340660 -1.825687 -4.627483 16 1 0 -2.331687 -1.521062 -6.116831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073382 0.000000 3 H 1.074705 1.824549 0.000000 4 C 1.316240 2.092121 2.092752 0.000000 5 H 2.072518 2.416231 3.042299 1.076940 0.000000 6 C 2.505569 3.486716 2.764077 1.508956 2.199137 7 H 2.635025 3.705707 2.447263 2.138269 3.073520 8 H 3.227062 4.128989 3.549562 2.139513 2.522314 9 C 3.541847 4.419614 3.827587 2.529270 2.875634 10 H 3.917721 4.628958 4.446435 2.751599 2.669886 11 H 3.438878 4.249575 3.620554 2.741148 3.187580 12 C 4.832185 5.794234 4.916388 3.864465 4.266803 13 H 5.021801 6.045102 4.870957 4.266803 4.878189 14 C 5.935562 6.851742 6.127307 4.832185 5.021801 15 H 6.127307 6.945324 6.493602 4.916388 4.870957 16 H 6.851742 7.808082 6.945324 5.794234 6.045102 6 7 8 9 10 6 C 0.000000 7 H 1.084666 0.000000 8 H 1.085515 1.752762 0.000000 9 C 1.553775 2.169574 2.157112 0.000000 10 H 2.169574 3.058250 2.495724 1.084666 0.000000 11 H 2.157112 2.495724 3.041173 1.085515 1.752762 12 C 2.529270 2.751599 2.741148 1.508956 2.138269 13 H 2.875634 2.669886 3.187580 2.199137 3.073520 14 C 3.541847 3.917721 3.438878 2.505569 2.635025 15 H 3.827587 4.446435 3.620554 2.764077 2.447263 16 H 4.419614 4.628958 4.249575 3.486716 3.705707 11 12 13 14 15 11 H 0.000000 12 C 2.139513 0.000000 13 H 2.522314 1.076940 0.000000 14 C 3.227062 1.316240 2.072518 0.000000 15 H 3.549562 2.092752 3.042299 1.074705 0.000000 16 H 4.128989 2.092121 2.416231 1.073382 1.824549 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207649 0.856540 2.572090 2 1 0 1.158049 0.795099 3.642564 3 1 0 2.167022 1.099724 2.153216 4 6 0 0.152037 0.647536 1.814140 5 1 0 -0.792471 0.404664 2.270995 6 6 0 0.150420 0.698049 0.306031 7 1 0 1.111584 1.048651 -0.054166 8 1 0 -0.606853 1.393612 -0.041924 9 6 0 -0.150420 -0.698049 -0.306031 10 1 0 -1.111584 -1.048651 0.054166 11 1 0 0.606853 -1.393612 0.041924 12 6 0 -0.152037 -0.647536 -1.814140 13 1 0 0.792471 -0.404664 -2.270995 14 6 0 -1.207649 -0.856540 -2.572090 15 1 0 -2.167022 -1.099724 -2.153216 16 1 0 -1.158049 -0.795099 -3.642564 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8837572 1.3638495 1.3467798 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0758775229 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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= 4495620. SCF Done: E(RHF) = -231.692534044 A.U. after 10 cycles Convg = 0.2866D-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 0.000035270 -0.000150346 -0.000116447 2 1 -0.000040425 -0.000014171 -0.000009270 3 1 -0.000064084 0.000095560 -0.000012478 4 6 -0.000018530 0.000139564 0.000035675 5 1 -0.000008879 0.000021452 -0.000010604 6 6 0.000123357 -0.000485064 -0.000183953 7 1 0.000047885 0.000109308 0.000026792 8 1 0.000002538 0.000016489 0.000083685 9 6 -0.000123357 0.000485064 0.000183953 10 1 -0.000047885 -0.000109308 -0.000026792 11 1 -0.000002538 -0.000016489 -0.000083685 12 6 0.000018530 -0.000139564 -0.000035675 13 1 0.000008879 -0.000021452 0.000010604 14 6 -0.000035270 0.000150346 0.000116447 15 1 0.000064084 -0.000095560 0.000012478 16 1 0.000040425 0.000014171 0.000009270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485064 RMS 0.000126005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298663 RMS 0.000066202 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 4 5 6 Trust test= 9.84D-01 RLast= 5.34D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00196 0.00237 0.00237 0.01260 0.01749 Eigenvalues --- 0.02681 0.02681 0.02795 0.03975 0.04093 Eigenvalues --- 0.04267 0.05373 0.05432 0.08533 0.08955 Eigenvalues --- 0.12618 0.13001 0.14809 0.15974 0.15998 Eigenvalues --- 0.16000 0.16000 0.16039 0.20483 0.21956 Eigenvalues --- 0.22000 0.22674 0.27328 0.28519 0.29431 Eigenvalues --- 0.37124 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37275 0.37304 0.37347 Eigenvalues --- 0.53930 0.629561000.000001000.000001000.00000 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=-2.92312079D-06. Quartic linear search produced a step of -0.01700. Iteration 1 RMS(Cart)= 0.00190764 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 -0.00001 0.00000 -0.00004 -0.00004 2.02836 R2 2.03090 -0.00003 0.00000 -0.00009 -0.00009 2.03081 R3 2.48733 -0.00015 -0.00002 -0.00011 -0.00013 2.48720 R4 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R5 2.85151 -0.00012 -0.00003 -0.00023 -0.00027 2.85125 R6 2.04972 0.00007 0.00000 0.00015 0.00015 2.04987 R7 2.05133 -0.00002 0.00000 -0.00004 -0.00004 2.05129 R8 2.93621 -0.00030 0.00003 -0.00122 -0.00119 2.93502 R9 2.04972 0.00007 0.00000 0.00015 0.00015 2.04987 R10 2.05133 -0.00002 0.00000 -0.00004 -0.00004 2.05129 R11 2.85151 -0.00012 -0.00003 -0.00023 -0.00027 2.85125 R12 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R13 2.48733 -0.00015 -0.00002 -0.00011 -0.00013 2.48720 R14 2.03090 -0.00003 0.00000 -0.00009 -0.00009 2.03081 R15 2.02840 -0.00001 0.00000 -0.00004 -0.00004 2.02836 A1 2.02963 0.00005 -0.00003 0.00047 0.00044 2.03007 A2 2.12720 -0.00004 0.00002 -0.00035 -0.00033 2.12687 A3 2.12635 -0.00001 0.00001 -0.00013 -0.00012 2.12623 A4 2.08851 0.00005 0.00000 0.00027 0.00026 2.08878 A5 2.17860 -0.00008 0.00002 -0.00042 -0.00041 2.17819 A6 2.01594 0.00003 -0.00001 0.00014 0.00012 2.01606 A7 1.91959 -0.00003 0.00002 -0.00015 -0.00013 1.91946 A8 1.92044 -0.00006 0.00005 -0.00125 -0.00120 1.91923 A9 1.94317 -0.00001 -0.00005 0.00019 0.00014 1.94331 A10 1.88034 -0.00002 -0.00001 -0.00007 -0.00008 1.88025 A11 1.90836 0.00009 0.00000 0.00117 0.00117 1.90954 A12 1.89062 0.00003 -0.00001 0.00012 0.00011 1.89073 A13 1.90836 0.00009 0.00000 0.00117 0.00117 1.90954 A14 1.89062 0.00003 -0.00001 0.00012 0.00011 1.89073 A15 1.94317 -0.00001 -0.00005 0.00019 0.00014 1.94331 A16 1.88034 -0.00002 -0.00001 -0.00007 -0.00008 1.88025 A17 1.91959 -0.00003 0.00002 -0.00015 -0.00013 1.91946 A18 1.92044 -0.00006 0.00005 -0.00125 -0.00120 1.91923 A19 2.01594 0.00003 -0.00001 0.00014 0.00012 2.01606 A20 2.17860 -0.00008 0.00002 -0.00042 -0.00041 2.17819 A21 2.08851 0.00005 0.00000 0.00027 0.00026 2.08878 A22 2.12635 -0.00001 0.00001 -0.00013 -0.00012 2.12623 A23 2.12720 -0.00004 0.00002 -0.00035 -0.00033 2.12687 A24 2.02963 0.00005 -0.00003 0.00047 0.00044 2.03007 D1 -0.00301 0.00000 0.00005 -0.00062 -0.00057 -0.00358 D2 -3.12628 0.00001 -0.00024 0.00089 0.00066 -3.12562 D3 3.14022 0.00008 0.00027 0.00194 0.00221 -3.14075 D4 0.01696 0.00010 -0.00001 0.00345 0.00344 0.02040 D5 -0.11980 -0.00006 0.00031 0.00097 0.00128 -0.11852 D6 -2.18853 0.00002 0.00028 0.00191 0.00220 -2.18634 D7 1.99830 0.00003 0.00030 0.00247 0.00277 2.00107 D8 3.03944 -0.00004 0.00004 0.00243 0.00246 3.04190 D9 0.97071 0.00004 0.00001 0.00337 0.00338 0.97408 D10 -1.12565 0.00005 0.00002 0.00393 0.00395 -1.12170 D11 1.01696 -0.00002 0.00000 -0.00073 -0.00072 1.01623 D12 -1.02772 -0.00006 0.00002 -0.00135 -0.00134 -1.02905 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09692 -0.00005 0.00002 -0.00063 -0.00061 1.09631 D16 -1.01696 0.00002 0.00000 0.00073 0.00072 -1.01623 D17 -1.09692 0.00005 -0.00002 0.00063 0.00061 -1.09631 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02772 0.00006 -0.00002 0.00135 0.00134 1.02905 D20 1.12565 -0.00005 -0.00002 -0.00393 -0.00395 1.12170 D21 -1.99830 -0.00003 -0.00030 -0.00247 -0.00277 -2.00107 D22 -3.03944 0.00004 -0.00004 -0.00243 -0.00246 -3.04190 D23 0.11980 0.00006 -0.00031 -0.00097 -0.00128 0.11852 D24 -0.97071 -0.00004 -0.00001 -0.00337 -0.00338 -0.97408 D25 2.18853 -0.00002 -0.00028 -0.00191 -0.00220 2.18634 D26 -0.01696 -0.00010 0.00001 -0.00345 -0.00344 -0.02040 D27 3.12628 -0.00001 0.00024 -0.00089 -0.00066 3.12562 D28 -3.14022 -0.00008 -0.00027 -0.00194 -0.00221 3.14075 D29 0.00301 0.00000 -0.00005 0.00062 0.00057 0.00358 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006619 0.001800 NO RMS Displacement 0.001908 0.001200 NO Predicted change in Energy=-1.472704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034208 0.130713 0.097809 2 1 0 -0.015806 0.068812 1.168218 3 1 0 0.992758 0.377264 -0.320858 4 6 0 -1.021094 -0.078889 -0.660287 5 1 0 -1.965454 -0.323207 -0.203899 6 6 0 -1.021807 -0.028558 -2.168263 7 1 0 -0.060019 0.321207 -2.527847 8 1 0 -1.777971 0.668556 -2.515465 9 6 0 -1.325468 -1.423368 -2.780270 10 1 0 -2.287256 -1.773133 -2.420686 11 1 0 -0.569304 -2.120482 -2.433069 12 6 0 -1.326181 -1.373037 -4.288246 13 1 0 -0.381821 -1.128719 -4.744634 14 6 0 -2.381483 -1.582639 -5.046342 15 1 0 -3.340034 -1.829190 -4.627675 16 1 0 -2.331470 -1.520738 -6.116751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073364 0.000000 3 H 1.074657 1.824744 0.000000 4 C 1.316171 2.091854 2.092580 0.000000 5 H 2.072612 2.416095 3.042263 1.076939 0.000000 6 C 2.505118 3.486205 2.763344 1.508816 2.199094 7 H 2.634243 3.704937 2.445871 2.138112 3.073546 8 H 3.225285 4.127280 3.546560 2.138509 2.522316 9 C 3.542207 4.419545 3.829512 2.528754 2.873609 10 H 3.918755 4.629523 4.448818 2.751842 2.668330 11 H 3.440559 4.250722 3.624943 2.741345 3.185692 12 C 4.832122 5.793877 4.917438 3.863934 4.265291 13 H 5.020807 6.043995 4.871062 4.265291 4.875964 14 C 5.935775 6.851604 6.128370 4.832122 5.020807 15 H 6.128370 6.945882 6.495398 4.917438 4.871062 16 H 6.851604 7.807673 6.945882 5.793877 6.043995 6 7 8 9 10 6 C 0.000000 7 H 1.084745 0.000000 8 H 1.085496 1.752759 0.000000 9 C 1.553145 2.169936 2.156625 0.000000 10 H 2.169936 3.059138 2.496037 1.084745 0.000000 11 H 2.156625 2.496037 3.040790 1.085496 1.752759 12 C 2.528754 2.751842 2.741345 1.508816 2.138112 13 H 2.873609 2.668330 3.185692 2.199094 3.073546 14 C 3.542207 3.918755 3.440559 2.505118 2.634243 15 H 3.829512 4.448818 3.624943 2.763344 2.445871 16 H 4.419545 4.629523 4.250722 3.486205 3.704937 11 12 13 14 15 11 H 0.000000 12 C 2.138509 0.000000 13 H 2.522316 1.076939 0.000000 14 C 3.225285 1.316171 2.072612 0.000000 15 H 3.546560 2.092580 3.042263 1.074657 0.000000 16 H 4.127280 2.091854 2.416095 1.073364 1.824744 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207846 0.856676 2.572075 2 1 0 1.157832 0.794775 3.642485 3 1 0 2.166396 1.103227 2.153409 4 6 0 0.152543 0.647074 1.813979 5 1 0 -0.791817 0.402756 2.270368 6 6 0 0.151830 0.697405 0.306004 7 1 0 1.113618 1.047170 -0.053581 8 1 0 -0.604333 1.394519 -0.041198 9 6 0 -0.151830 -0.697405 -0.306004 10 1 0 -1.113618 -1.047170 0.053581 11 1 0 0.604333 -1.394519 0.041198 12 6 0 -0.152543 -0.647074 -1.813979 13 1 0 0.791817 -0.402756 -2.270368 14 6 0 -1.207846 -0.856676 -2.572075 15 1 0 -2.166396 -1.103227 -2.153409 16 1 0 -1.157832 -0.794775 -3.642485 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9011671 1.3639394 1.3467254 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0950720202 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.692535106 A.U. after 8 cycles Convg = 0.8304D-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 -0.000062799 0.000088974 0.000004022 2 1 0.000016875 -0.000004679 0.000011393 3 1 0.000007131 -0.000047989 0.000003345 4 6 0.000090536 -0.000087273 0.000031984 5 1 0.000001826 0.000007063 -0.000008248 6 6 -0.000101590 -0.000085047 -0.000030412 7 1 -0.000005903 -0.000000195 -0.000006980 8 1 -0.000005761 0.000040236 -0.000047671 9 6 0.000101590 0.000085047 0.000030412 10 1 0.000005903 0.000000195 0.000006980 11 1 0.000005761 -0.000040236 0.000047671 12 6 -0.000090536 0.000087273 -0.000031984 13 1 -0.000001826 -0.000007063 0.000008248 14 6 0.000062799 -0.000088974 -0.000004022 15 1 -0.000007131 0.000047989 -0.000003345 16 1 -0.000016875 0.000004679 -0.000011393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101590 RMS 0.000047488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108278 RMS 0.000024444 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 4 5 6 7 Trust test= 7.21D-01 RLast= 1.20D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00194 0.00237 0.00237 0.01260 0.01896 Eigenvalues --- 0.02681 0.02681 0.02975 0.04091 0.04135 Eigenvalues --- 0.04646 0.05371 0.05543 0.08295 0.08959 Eigenvalues --- 0.12620 0.12983 0.14811 0.15951 0.15998 Eigenvalues --- 0.16000 0.16000 0.16071 0.20650 0.21956 Eigenvalues --- 0.22000 0.22530 0.27335 0.28506 0.28519 Eigenvalues --- 0.37088 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37318 0.37643 Eigenvalues --- 0.53930 0.626551000.000001000.000001000.00000 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=-1.96173122D-07. Quartic linear search produced a step of -0.21792. Iteration 1 RMS(Cart)= 0.00022267 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02836 0.00001 0.00001 0.00001 0.00002 2.02839 R2 2.03081 -0.00001 0.00002 -0.00004 -0.00002 2.03079 R3 2.48720 -0.00001 0.00003 -0.00009 -0.00006 2.48715 R4 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R5 2.85125 0.00004 0.00006 0.00002 0.00008 2.85133 R6 2.04987 0.00000 -0.00003 0.00004 0.00001 2.04988 R7 2.05129 0.00005 0.00001 0.00009 0.00009 2.05138 R8 2.93502 -0.00011 0.00026 -0.00063 -0.00037 2.93465 R9 2.04987 0.00000 -0.00003 0.00004 0.00001 2.04988 R10 2.05129 0.00005 0.00001 0.00009 0.00009 2.05138 R11 2.85125 0.00004 0.00006 0.00002 0.00008 2.85133 R12 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R13 2.48720 -0.00001 0.00003 -0.00009 -0.00006 2.48715 R14 2.03081 -0.00001 0.00002 -0.00004 -0.00002 2.03079 R15 2.02836 0.00001 0.00001 0.00001 0.00002 2.02839 A1 2.03007 -0.00001 -0.00010 0.00006 -0.00004 2.03004 A2 2.12687 0.00002 0.00007 0.00000 0.00008 2.12695 A3 2.12623 -0.00001 0.00003 -0.00006 -0.00004 2.12620 A4 2.08878 -0.00001 -0.00006 0.00004 -0.00002 2.08876 A5 2.17819 0.00004 0.00009 0.00004 0.00013 2.17832 A6 2.01606 -0.00003 -0.00003 -0.00007 -0.00009 2.01597 A7 1.91946 0.00000 0.00003 -0.00013 -0.00010 1.91936 A8 1.91923 0.00003 0.00026 -0.00004 0.00022 1.91945 A9 1.94331 -0.00002 -0.00003 0.00003 0.00000 1.94331 A10 1.88025 -0.00001 0.00002 -0.00020 -0.00018 1.88007 A11 1.90954 -0.00001 -0.00026 0.00019 -0.00006 1.90947 A12 1.89073 0.00001 -0.00002 0.00015 0.00012 1.89085 A13 1.90954 -0.00001 -0.00026 0.00019 -0.00006 1.90947 A14 1.89073 0.00001 -0.00002 0.00015 0.00012 1.89085 A15 1.94331 -0.00002 -0.00003 0.00003 0.00000 1.94331 A16 1.88025 -0.00001 0.00002 -0.00020 -0.00018 1.88007 A17 1.91946 0.00000 0.00003 -0.00013 -0.00010 1.91936 A18 1.91923 0.00003 0.00026 -0.00004 0.00022 1.91945 A19 2.01606 -0.00003 -0.00003 -0.00007 -0.00009 2.01597 A20 2.17819 0.00004 0.00009 0.00004 0.00013 2.17832 A21 2.08878 -0.00001 -0.00006 0.00004 -0.00002 2.08876 A22 2.12623 -0.00001 0.00003 -0.00006 -0.00004 2.12620 A23 2.12687 0.00002 0.00007 0.00000 0.00008 2.12695 A24 2.03007 -0.00001 -0.00010 0.00006 -0.00004 2.03004 D1 -0.00358 0.00002 0.00013 0.00055 0.00068 -0.00291 D2 -3.12562 0.00000 -0.00014 0.00004 -0.00010 -3.12572 D3 -3.14075 -0.00003 -0.00048 -0.00013 -0.00062 -3.14137 D4 0.02040 -0.00005 -0.00075 -0.00064 -0.00140 0.01900 D5 -0.11852 0.00001 -0.00028 0.00070 0.00042 -0.11810 D6 -2.18634 0.00001 -0.00048 0.00105 0.00057 -2.18576 D7 2.00107 0.00000 -0.00060 0.00088 0.00028 2.00134 D8 3.04190 0.00000 -0.00054 0.00021 -0.00033 3.04157 D9 0.97408 0.00000 -0.00074 0.00056 -0.00018 0.97391 D10 -1.12170 -0.00002 -0.00086 0.00039 -0.00048 -1.12217 D11 1.01623 0.00001 0.00016 0.00001 0.00017 1.01640 D12 -1.02905 0.00003 0.00029 0.00006 0.00035 -1.02870 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09631 0.00002 0.00013 0.00005 0.00018 1.09649 D16 -1.01623 -0.00001 -0.00016 -0.00001 -0.00017 -1.01640 D17 -1.09631 -0.00002 -0.00013 -0.00005 -0.00018 -1.09649 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02905 -0.00003 -0.00029 -0.00006 -0.00035 1.02870 D20 1.12170 0.00002 0.00086 -0.00039 0.00048 1.12217 D21 -2.00107 0.00000 0.00060 -0.00088 -0.00028 -2.00134 D22 -3.04190 0.00000 0.00054 -0.00021 0.00033 -3.04157 D23 0.11852 -0.00001 0.00028 -0.00070 -0.00042 0.11810 D24 -0.97408 0.00000 0.00074 -0.00056 0.00018 -0.97391 D25 2.18634 -0.00001 0.00048 -0.00105 -0.00057 2.18576 D26 -0.02040 0.00005 0.00075 0.00064 0.00140 -0.01900 D27 3.12562 0.00000 0.00014 -0.00004 0.00010 3.12572 D28 3.14075 0.00003 0.00048 0.00013 0.00062 3.14137 D29 0.00358 -0.00002 -0.00013 -0.00055 -0.00068 0.00291 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000870 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.875910D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0847 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0855 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5531 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0847 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3147 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8608 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8241 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.678 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8013 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.512 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9771 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.964 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3436 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7307 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4083 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.331 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4083 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.331 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3436 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7307 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9771 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.964 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.512 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8013 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.678 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8241 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8608 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3147 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.2054 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.0848 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9517 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.1688 -DE/DX = -0.0001 ! ! D5 D(1,4,6,7) -6.7907 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2678 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6527 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.2881 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.8109 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2685 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2258 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9603 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.814 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2258 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.814 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9603 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2685 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6527 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2881 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7907 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8109 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2678 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1688 -DE/DX = 0.0001 ! ! D27 D(9,12,14,16) 179.0848 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9517 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034208 0.130713 0.097809 2 1 0 -0.015806 0.068812 1.168218 3 1 0 0.992758 0.377264 -0.320858 4 6 0 -1.021094 -0.078889 -0.660287 5 1 0 -1.965454 -0.323207 -0.203899 6 6 0 -1.021807 -0.028558 -2.168263 7 1 0 -0.060019 0.321207 -2.527847 8 1 0 -1.777971 0.668556 -2.515465 9 6 0 -1.325468 -1.423368 -2.780270 10 1 0 -2.287256 -1.773133 -2.420686 11 1 0 -0.569304 -2.120482 -2.433069 12 6 0 -1.326181 -1.373037 -4.288246 13 1 0 -0.381821 -1.128719 -4.744634 14 6 0 -2.381483 -1.582639 -5.046342 15 1 0 -3.340034 -1.829190 -4.627675 16 1 0 -2.331470 -1.520738 -6.116751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073364 0.000000 3 H 1.074657 1.824744 0.000000 4 C 1.316171 2.091854 2.092580 0.000000 5 H 2.072612 2.416095 3.042263 1.076939 0.000000 6 C 2.505118 3.486205 2.763344 1.508816 2.199094 7 H 2.634243 3.704937 2.445871 2.138112 3.073546 8 H 3.225285 4.127280 3.546560 2.138509 2.522316 9 C 3.542207 4.419545 3.829512 2.528754 2.873609 10 H 3.918755 4.629523 4.448818 2.751842 2.668330 11 H 3.440559 4.250722 3.624943 2.741345 3.185692 12 C 4.832122 5.793877 4.917438 3.863934 4.265291 13 H 5.020807 6.043995 4.871062 4.265291 4.875964 14 C 5.935775 6.851604 6.128370 4.832122 5.020807 15 H 6.128370 6.945882 6.495398 4.917438 4.871062 16 H 6.851604 7.807673 6.945882 5.793877 6.043995 6 7 8 9 10 6 C 0.000000 7 H 1.084745 0.000000 8 H 1.085496 1.752759 0.000000 9 C 1.553145 2.169936 2.156625 0.000000 10 H 2.169936 3.059138 2.496037 1.084745 0.000000 11 H 2.156625 2.496037 3.040790 1.085496 1.752759 12 C 2.528754 2.751842 2.741345 1.508816 2.138112 13 H 2.873609 2.668330 3.185692 2.199094 3.073546 14 C 3.542207 3.918755 3.440559 2.505118 2.634243 15 H 3.829512 4.448818 3.624943 2.763344 2.445871 16 H 4.419545 4.629523 4.250722 3.486205 3.704937 11 12 13 14 15 11 H 0.000000 12 C 2.138509 0.000000 13 H 2.522316 1.076939 0.000000 14 C 3.225285 1.316171 2.072612 0.000000 15 H 3.546560 2.092580 3.042263 1.074657 0.000000 16 H 4.127280 2.091854 2.416095 1.073364 1.824744 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207846 0.856676 2.572075 2 1 0 1.157832 0.794775 3.642485 3 1 0 2.166396 1.103227 2.153409 4 6 0 0.152543 0.647074 1.813979 5 1 0 -0.791817 0.402756 2.270368 6 6 0 0.151830 0.697405 0.306004 7 1 0 1.113618 1.047170 -0.053581 8 1 0 -0.604333 1.394519 -0.041198 9 6 0 -0.151830 -0.697405 -0.306004 10 1 0 -1.113618 -1.047170 0.053581 11 1 0 0.604333 -1.394519 0.041198 12 6 0 -0.152543 -0.647074 -1.813979 13 1 0 0.791817 -0.402756 -2.270368 14 6 0 -1.207846 -0.856676 -2.572075 15 1 0 -2.166396 -1.103227 -2.153409 16 1 0 -1.157832 -0.794775 -3.642485 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9011671 1.3639394 1.3467254 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09909 -1.05403 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76232 -0.75260 -0.65915 -0.63806 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52791 -0.49670 -0.48262 Alpha occ. eigenvalues -- -0.46369 -0.37254 -0.35294 Alpha virt. eigenvalues -- 0.18367 0.19664 0.28203 0.28622 0.30478 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34216 0.37391 0.37414 Alpha virt. eigenvalues -- 0.37828 0.39230 0.43778 0.51319 0.53019 Alpha virt. eigenvalues -- 0.60380 0.60431 0.85536 0.90365 0.92870 Alpha virt. eigenvalues -- 0.94060 0.98696 0.99994 1.01557 1.01848 Alpha virt. eigenvalues -- 1.09464 1.10503 1.11892 1.12369 1.12445 Alpha virt. eigenvalues -- 1.19319 1.21504 1.27307 1.30316 1.33137 Alpha virt. eigenvalues -- 1.36150 1.36852 1.39496 1.39601 1.42238 Alpha virt. eigenvalues -- 1.43024 1.46182 1.62119 1.66285 1.72141 Alpha virt. eigenvalues -- 1.76262 1.81108 1.98570 2.16363 2.22778 Alpha virt. eigenvalues -- 2.52941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195599 0.396012 0.399805 0.544545 -0.040976 -0.080133 2 H 0.396012 0.466158 -0.021663 -0.051150 -0.002115 0.002629 3 H 0.399805 -0.021663 0.469518 -0.054801 0.002309 -0.001949 4 C 0.544545 -0.051150 -0.054801 5.268912 0.398250 0.273798 5 H -0.040976 -0.002115 0.002309 0.398250 0.459280 -0.040140 6 C -0.080133 0.002629 -0.001949 0.273798 -0.040140 5.462848 7 H 0.001783 0.000055 0.002262 -0.049619 0.002210 0.391664 8 H 0.000954 -0.000059 0.000058 -0.045551 -0.000552 0.382621 9 C 0.000758 -0.000070 0.000056 -0.082148 -0.000140 0.234733 10 H 0.000182 0.000000 0.000003 -0.000101 0.001403 -0.043468 11 H 0.000920 -0.000010 0.000061 0.000962 0.000209 -0.049131 12 C -0.000055 0.000001 -0.000001 0.004457 -0.000032 -0.082148 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000140 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000758 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001783 0.000954 0.000758 0.000182 0.000920 -0.000055 2 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 3 H 0.002262 0.000058 0.000056 0.000003 0.000061 -0.000001 4 C -0.049619 -0.045551 -0.082148 -0.000101 0.000962 0.004457 5 H 0.002210 -0.000552 -0.000140 0.001403 0.000209 -0.000032 6 C 0.391664 0.382621 0.234733 -0.043468 -0.049131 -0.082148 7 H 0.499201 -0.022557 -0.043468 0.002809 -0.001042 -0.000101 8 H -0.022557 0.501022 -0.049131 -0.001042 0.003368 0.000962 9 C -0.043468 -0.049131 5.462848 0.391664 0.382621 0.273798 10 H 0.002809 -0.001042 0.391664 0.499201 -0.022557 -0.049619 11 H -0.001042 0.003368 0.382621 -0.022557 0.501022 -0.045551 12 C -0.000101 0.000962 0.273798 -0.049619 -0.045551 5.268912 13 H 0.001403 0.000209 -0.040140 0.002210 -0.000552 0.398250 14 C 0.000182 0.000920 -0.080133 0.001783 0.000954 0.544545 15 H 0.000003 0.000061 -0.001949 0.002262 0.000058 -0.054801 16 H 0.000000 -0.000010 0.002629 0.000055 -0.000059 -0.051150 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000140 0.000758 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000920 0.000061 -0.000010 9 C -0.040140 -0.080133 -0.001949 0.002629 10 H 0.002210 0.001783 0.002262 0.000055 11 H -0.000552 0.000954 0.000058 -0.000059 12 C 0.398250 0.544545 -0.054801 -0.051150 13 H 0.459280 -0.040976 0.002309 -0.002115 14 C -0.040976 5.195599 0.399805 0.396012 15 H 0.002309 0.399805 0.469518 -0.021663 16 H -0.002115 0.396012 -0.021663 0.466158 Mulliken atomic charges: 1 1 C -0.419397 2 H 0.210212 3 H 0.204341 4 C -0.207465 5 H 0.220293 6 C -0.451927 7 H 0.215215 8 H 0.228728 9 C -0.451927 10 H 0.215215 11 H 0.228728 12 C -0.207465 13 H 0.220293 14 C -0.419397 15 H 0.204341 16 H 0.210212 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004844 2 H 0.000000 3 H 0.000000 4 C 0.012828 5 H 0.000000 6 C -0.007984 7 H 0.000000 8 H 0.000000 9 C -0.007984 10 H 0.000000 11 H 0.000000 12 C 0.012828 13 H 0.000000 14 C -0.004844 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6230 YY= -42.5053 ZZ= -38.0588 XY= 1.0536 XZ= -0.5656 YZ= -0.7666 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4394 YY= -3.4429 ZZ= 1.0035 XY= 1.0536 XZ= -0.5656 YZ= -0.7666 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.9824 YYYY= -206.5348 ZZZZ= -804.4776 XXXY= -44.3889 XXXZ= -133.9949 YYYX= -59.3099 YYYZ= -161.4545 ZZZX= -128.6591 ZZZY= -135.8758 XXYY= -63.2182 XXZZ= -169.9456 YYZZ= -199.9062 XXYZ= -40.0409 YYXZ= -49.2218 ZZXY= -10.8544 N-N= 2.130950720202D+02 E-N=-9.643651586674D+02 KE= 2.312828298072D+02 Symmetry AG KE= 1.171595947767D+02 Symmetry AU KE= 1.141232350305D+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=1.07336363 B2=1.07465719 B3=1.31617068 B4=1.07693893 B5=1.50881552 B6=1.08474542 B7=1.08549564 B8=1.55314506 B9=1.08474542 B10=1.08549564 B11=1.50881552 B12=1.07693893 B13=1.31617068 B14=1.07465719 B15=1.07336363 A1=116.31471463 A2=121.86075921 A3=119.67804388 A4=124.80128771 A5=109.97709371 A6=109.96399535 A7=111.34357159 A8=109.40830654 A9=108.33096136 A10=111.34357159 A11=115.51200676 A12=124.80128771 A13=121.82407422 A14=121.86075921 D1=-179.75958848 D2=-0.20536508 D3=-179.08483068 D4=-6.79066751 D5=-125.26784895 D6=114.65274765 D7=58.22579297 D8=-58.96025583 D9=180. D10=64.26853217 D11=-114.65274765 D12=-1.16879492 D13=179.08483068 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|13-Feb-2012|0||# OPT HF/3-21G GEOM=CONNECTIVITY||anti2||0,1|C,1.2078455662,0.8566763389,2.572075339 8|H,1.157832015,0.7947749558,3.642484766|H,2.1663959988,1.1032270126,2 .1534085044|C,0.1525433876,0.6470740391,1.8139794092|H,-0.79181671,0.4 027560934,2.2703676383|C,0.1518302939,0.6974052939,0.3060037739|H,1.11 3618297,1.0471701889,-0.0535806837|H,-0.6043334687,1.3945193887,-0.041 1980126|C,-0.1518302939,-0.6974052939,-0.3060037739|H,-1.113618297,-1. 0471701889,0.0535806837|H,0.6043334687,-1.3945193887,0.0411980126|C,-0 .1525433876,-0.6470740391,-1.8139794092|H,0.79181671,-0.4027560934,-2. 2703676383|C,-1.2078455662,-0.8566763389,-2.5720753398|H,-2.1663959988 ,-1.1032270126,-2.1534085044|H,-1.157832015,-0.7947749558,-3.642484766 ||Version=IA32W-G03RevC.01|State=1-AG|HF=-231.6925351|RMSD=8.304e-009| RMSF=4.749e-005|Dipole=0.,0.,0.|PG=CI [X(C6H10)]||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 13 19:58:22 2012.