Entering Link 1 = C:\G03W\l1.exe PID= 4940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Feb-2011 ****************************************** %chk=react_gauche.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 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 180. D3 0. D4 -30. D5 90. D6 -150. D7 180. D8 -60. D9 60. D10 30. D11 -150. D12 180. D13 0. 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) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 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) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 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 -1.173638 -1.008806 -2.574267 9 6 0 -2.431042 0.725963 -2.730933 10 1 0 -2.431042 0.725963 -3.800933 11 1 0 -3.304694 0.221560 -2.374267 12 6 0 -2.431042 2.177889 -2.217600 13 1 0 -1.504395 2.682292 -2.039267 14 6 0 -3.604680 2.816736 -1.991733 15 1 0 -3.604680 3.825542 -1.635067 16 1 0 -4.531327 2.312333 -2.170067 --------------------------------------------------------------------- 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 3.003658 3.959267 3.096368 2.148263 2.790944 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 4.569911 5.492083 4.739981 3.444314 3.744306 11 H 4.075197 4.778395 4.619116 2.732978 2.545589 12 C 3.946000 4.632654 4.341477 2.948875 3.026256 13 H 3.690055 4.373263 3.920137 3.026256 3.338730 14 C 4.989461 5.504719 5.530732 3.946000 3.690055 15 H 5.504719 5.911504 6.031405 4.632654 4.373263 16 H 5.530732 6.031405 6.148968 4.341477 3.920137 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 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.545589 3.744306 2.272510 2.790944 14 C 3.727598 4.075197 4.569911 2.509019 3.003658 15 H 4.569911 4.778395 5.492083 3.490808 3.959267 16 H 4.077159 4.619116 4.739981 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 3.691218 2.105120 2.425200 1.070000 0.000000 16 H 2.432624 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086915 2.493216 -0.798179 2 1 0 -0.547835 2.904539 -1.671830 3 1 0 0.760529 2.978934 -0.361353 4 6 0 -0.576464 1.357076 -0.244921 5 1 0 -1.423908 0.871358 -0.681746 6 6 0 0.086915 0.765079 1.012484 7 1 0 1.129533 1.005595 1.012484 8 1 0 -0.374004 1.176402 1.886136 9 6 0 -0.086915 -0.765079 1.012484 10 1 0 0.374004 -1.176402 1.886136 11 1 0 -1.129533 -1.005595 1.012484 12 6 0 0.576464 -1.357076 -0.244921 13 1 0 1.423908 -0.871358 -0.681746 14 6 0 0.086915 -2.493216 -0.798179 15 1 0 0.547835 -2.904539 -1.671830 16 1 0 -0.760529 -2.978934 -0.361353 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844322 1.9018216 1.6398817 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5363470471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.681054123 A.U. after 11 cycles Convg = 0.6024D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17625 -11.17600 -11.16600 -11.16588 -11.15815 Alpha occ. eigenvalues -- -11.15815 -1.09524 -1.03714 -0.97211 -0.85522 Alpha occ. eigenvalues -- -0.76610 -0.75823 -0.64035 -0.62613 -0.60640 Alpha occ. eigenvalues -- -0.60599 -0.54239 -0.53799 -0.49049 -0.48148 Alpha occ. eigenvalues -- -0.46732 -0.35503 -0.34777 Alpha virt. eigenvalues -- 0.16139 0.20598 0.29173 0.29176 0.29975 Alpha virt. eigenvalues -- 0.31464 0.32958 0.35009 0.37225 0.38046 Alpha virt. eigenvalues -- 0.38497 0.39566 0.45330 0.49123 0.50103 Alpha virt. eigenvalues -- 0.55690 0.58630 0.87272 0.89996 0.93992 Alpha virt. eigenvalues -- 0.97231 0.97811 1.00363 1.02303 1.02855 Alpha virt. eigenvalues -- 1.06443 1.09551 1.09985 1.10409 1.17591 Alpha virt. eigenvalues -- 1.18954 1.24727 1.27845 1.32006 1.35537 Alpha virt. eigenvalues -- 1.36298 1.37906 1.38979 1.41089 1.43756 Alpha virt. eigenvalues -- 1.44551 1.47844 1.60487 1.62225 1.67915 Alpha virt. eigenvalues -- 1.74994 1.75959 2.03348 2.09819 2.19913 Alpha virt. eigenvalues -- 2.54996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215629 0.394075 0.400176 0.539290 -0.038003 -0.084850 2 H 0.394075 0.464389 -0.019006 -0.050820 -0.001277 0.002624 3 H 0.400176 -0.019006 0.465351 -0.054481 0.001952 -0.001497 4 C 0.539290 -0.050820 -0.054481 5.293341 0.397593 0.271019 5 H -0.038003 -0.001277 0.001952 0.397593 0.438812 -0.032816 6 C -0.084850 0.002624 -0.001497 0.271019 -0.032816 5.448517 7 H -0.000016 0.000058 0.001653 -0.047461 0.001710 0.392358 8 H -0.001130 -0.000059 0.000268 -0.045940 0.001068 0.387871 9 C 0.002635 -0.000076 0.000017 -0.089622 -0.002712 0.248842 10 H -0.000063 0.000000 0.000001 0.004053 0.000056 -0.043007 11 H 0.000017 0.000001 0.000002 -0.001593 0.001734 -0.042700 12 C -0.000078 -0.000002 -0.000001 -0.001670 0.001431 -0.089622 13 H 0.000237 0.000003 0.000011 0.001431 0.000145 -0.002712 14 C -0.000010 0.000000 0.000000 -0.000078 0.000237 0.002635 15 H 0.000000 0.000000 0.000000 -0.000002 0.000003 -0.000076 16 H 0.000000 0.000000 0.000000 -0.000001 0.000011 0.000017 7 8 9 10 11 12 1 C -0.000016 -0.001130 0.002635 -0.000063 0.000017 -0.000078 2 H 0.000058 -0.000059 -0.000076 0.000000 0.000001 -0.000002 3 H 0.001653 0.000268 0.000017 0.000001 0.000002 -0.000001 4 C -0.047461 -0.045940 -0.089622 0.004053 -0.001593 -0.001670 5 H 0.001710 0.001068 -0.002712 0.000056 0.001734 0.001431 6 C 0.392358 0.387871 0.248842 -0.043007 -0.042700 -0.089622 7 H 0.491849 -0.021926 -0.042700 -0.001566 0.003142 -0.001593 8 H -0.021926 0.490635 -0.043007 -0.001397 -0.001566 0.004053 9 C -0.042700 -0.043007 5.448517 0.387871 0.392358 0.271019 10 H -0.001566 -0.001397 0.387871 0.490635 -0.021926 -0.045940 11 H 0.003142 -0.001566 0.392358 -0.021926 0.491849 -0.047461 12 C -0.001593 0.004053 0.271019 -0.045940 -0.047461 5.293341 13 H 0.001734 0.000056 -0.032816 0.001068 0.001710 0.397593 14 C 0.000017 -0.000063 -0.084850 -0.001130 -0.000016 0.539290 15 H 0.000001 0.000000 0.002624 -0.000059 0.000058 -0.050820 16 H 0.000002 0.000001 -0.001497 0.000268 0.001653 -0.054481 13 14 15 16 1 C 0.000237 -0.000010 0.000000 0.000000 2 H 0.000003 0.000000 0.000000 0.000000 3 H 0.000011 0.000000 0.000000 0.000000 4 C 0.001431 -0.000078 -0.000002 -0.000001 5 H 0.000145 0.000237 0.000003 0.000011 6 C -0.002712 0.002635 -0.000076 0.000017 7 H 0.001734 0.000017 0.000001 0.000002 8 H 0.000056 -0.000063 0.000000 0.000001 9 C -0.032816 -0.084850 0.002624 -0.001497 10 H 0.001068 -0.001130 -0.000059 0.000268 11 H 0.001710 -0.000016 0.000058 0.001653 12 C 0.397593 0.539290 -0.050820 -0.054481 13 H 0.438812 -0.038003 -0.001277 0.001952 14 C -0.038003 5.215629 0.394075 0.400176 15 H -0.001277 0.394075 0.464389 -0.019006 16 H 0.001952 0.400176 -0.019006 0.465351 Mulliken atomic charges: 1 1 C -0.427910 2 H 0.210089 3 H 0.205554 4 C -0.215060 5 H 0.230057 6 C -0.456601 7 H 0.222738 8 H 0.231134 9 C -0.456601 10 H 0.231134 11 H 0.222738 12 C -0.215060 13 H 0.230057 14 C -0.427910 15 H 0.210089 16 H 0.205554 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012267 2 H 0.000000 3 H 0.000000 4 C 0.014996 5 H 0.000000 6 C -0.002729 7 H 0.000000 8 H 0.000000 9 C -0.002729 10 H 0.000000 11 H 0.000000 12 C 0.014996 13 H 0.000000 14 C -0.012267 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 780.0068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3808 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1700 YY= -40.2411 ZZ= -38.5568 XY= 2.1835 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8193 YY= -1.2518 ZZ= 0.4325 XY= 2.1835 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.7299 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8207 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.8850 XYZ= 3.7458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.1271 YYYY= -778.0618 ZZZZ= -212.3062 XXXY= 34.8864 XXXZ= 0.0000 YYYX= 56.7025 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.6574 XXZZ= -50.6084 YYZZ= -152.9302 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0893 N-N= 2.165363470471D+02 E-N=-9.711865210702D+02 KE= 2.311233401351D+02 Symmetry A KE= 1.166614044297D+02 Symmetry B KE= 1.144619357053D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050594031 0.000488368 -0.019993138 2 1 0.005335708 -0.000594421 0.002069489 3 1 0.004366121 0.000743472 0.003071344 4 6 0.058990396 -0.001612820 0.007634658 5 1 -0.004217320 -0.000628985 -0.002542711 6 6 -0.021771466 0.003219929 0.022113758 7 1 0.008899034 0.001921912 -0.003078940 8 1 0.001716412 -0.010546486 -0.004318325 9 6 0.021771466 0.019775742 0.010407031 10 1 -0.001716412 -0.000555861 -0.011382765 11 1 -0.008899034 -0.003543490 0.000785682 12 6 -0.058990396 0.007735631 0.001024305 13 1 0.004217320 -0.002187629 -0.001440583 14 6 0.050594031 -0.019012500 -0.006203942 15 1 -0.005335708 0.002149274 0.000129404 16 1 -0.004366121 0.002647867 0.001724733 ------------------------------------------------------------------- Cartesian Forces: Max 0.058990396 RMS 0.018011396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042839838 RMS 0.009034560 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=-1.46810539D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04702772 RMS(Int)= 0.00152982 Iteration 2 RMS(Cart)= 0.00178657 RMS(Int)= 0.00012583 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00012582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R2 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 R3 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R4 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R5 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R6 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R7 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R8 2.91018 0.00718 0.00000 0.02395 0.02395 2.93413 R9 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R10 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R11 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R12 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R13 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R14 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R15 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 A1 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 A2 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A3 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A4 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A5 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A6 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A7 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A8 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A9 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A10 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A11 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A12 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A13 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A14 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A15 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A16 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A17 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A18 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A19 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A20 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A21 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A22 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A23 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A24 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 D1 0.00000 0.00045 0.00000 0.00983 0.00978 0.00978 D2 3.14159 0.00059 0.00000 0.01526 0.01530 -3.12629 D3 3.14159 0.00058 0.00000 0.01297 0.01293 -3.12866 D4 0.00000 0.00072 0.00000 0.01840 0.01845 0.01845 D5 -0.52360 0.00247 0.00000 0.05457 0.05444 -0.46916 D6 1.57080 -0.00143 0.00000 0.01252 0.01265 1.58345 D7 -2.61799 0.00065 0.00000 0.03671 0.03679 -2.58121 D8 2.61799 0.00261 0.00000 0.06000 0.05981 2.67781 D9 -1.57080 -0.00129 0.00000 0.01795 0.01803 -1.55277 D10 0.52360 0.00080 0.00000 0.04214 0.04216 0.56576 D11 3.14159 0.00094 0.00000 0.01345 0.01354 -3.12806 D12 -1.04720 -0.00109 0.00000 -0.01425 -0.01436 -1.06155 D13 1.04720 -0.00036 0.00000 -0.00474 -0.00479 1.04241 D14 1.04720 0.00021 0.00000 0.00394 0.00397 1.05116 D15 3.14159 -0.00182 0.00000 -0.02376 -0.02393 3.11766 D16 -1.04720 -0.00109 0.00000 -0.01425 -0.01436 -1.06155 D17 -1.04720 0.00223 0.00000 0.03165 0.03186 -1.01534 D18 1.04720 0.00021 0.00000 0.00394 0.00397 1.05116 D19 3.14159 0.00094 0.00000 0.01345 0.01354 -3.12806 D20 0.52360 0.00080 0.00000 0.04214 0.04216 0.56576 D21 -2.61799 0.00065 0.00000 0.03671 0.03679 -2.58121 D22 -1.57080 -0.00129 0.00000 0.01795 0.01803 -1.55277 D23 1.57080 -0.00143 0.00000 0.01252 0.01265 1.58345 D24 2.61799 0.00261 0.00000 0.06000 0.05981 2.67781 D25 -0.52360 0.00247 0.00000 0.05457 0.05444 -0.46916 D26 3.14159 0.00059 0.00000 0.01526 0.01530 -3.12629 D27 0.00000 0.00072 0.00000 0.01840 0.01845 0.01845 D28 0.00000 0.00045 0.00000 0.00983 0.00978 0.00978 D29 3.14159 0.00058 0.00000 0.01297 0.01293 -3.12866 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.142626 0.001800 NO RMS Displacement 0.047182 0.001200 NO Predicted change in Energy=-7.838542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000894 -0.014480 0.014127 2 1 0 -0.007824 -0.052645 1.086256 3 1 0 0.951246 0.040164 -0.477732 4 6 0 -1.118866 -0.030386 -0.676678 5 1 0 -2.059368 -0.073396 -0.161426 6 6 0 -1.172660 0.002071 -2.198158 7 1 0 -0.283666 0.499344 -2.564744 8 1 0 -1.169340 -1.016808 -2.572757 9 6 0 -2.432020 0.743603 -2.722500 10 1 0 -2.435340 0.730054 -3.807975 11 1 0 -3.321014 0.232224 -2.375862 12 6 0 -2.485814 2.188887 -2.245941 13 1 0 -1.545312 2.689008 -2.114741 14 6 0 -3.603786 2.834882 -2.000676 15 1 0 -3.596856 3.858416 -1.679283 16 1 0 -4.555926 2.352938 -2.113111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072830 0.000000 3 H 1.073071 1.836977 0.000000 4 C 1.314278 2.083950 2.080845 0.000000 5 H 2.066786 2.401244 3.029313 1.073256 0.000000 6 C 2.503501 3.485285 2.733549 1.522776 2.222660 7 H 2.644722 3.702780 2.468091 2.131423 3.042545 8 H 3.010299 3.958169 3.162784 2.137918 2.738009 9 C 3.738207 4.584469 4.120715 2.551239 2.713937 10 H 4.592312 5.518963 4.799524 3.480861 3.752893 11 H 4.098305 4.800483 4.678887 2.793858 2.566881 12 C 4.017159 4.718945 4.422325 3.042418 3.105637 13 H 3.771758 4.486303 3.991112 3.105637 3.422070 14 C 5.015889 5.549587 5.556809 4.017159 3.771758 15 H 5.549587 5.985463 6.058713 4.718945 4.486303 16 H 5.556809 6.058713 6.192925 4.422325 3.991112 6 7 8 9 10 6 C 0.000000 7 H 1.082578 0.000000 8 H 1.085565 1.755905 0.000000 9 C 1.552672 2.167942 2.171597 0.000000 10 H 2.171597 2.495707 2.485970 1.085565 0.000000 11 H 2.167942 3.054915 2.495707 1.082578 1.755905 12 C 2.551239 2.793858 3.480861 1.522776 2.137918 13 H 2.713937 2.566881 3.752893 2.222660 2.738009 14 C 3.738207 4.098305 4.592312 2.503501 3.010299 15 H 4.584469 4.800483 5.518963 3.485285 3.958169 16 H 4.120715 4.678887 4.799524 2.733549 3.162784 11 12 13 14 15 11 H 0.000000 12 C 2.131423 0.000000 13 H 3.042545 1.073256 0.000000 14 C 2.644722 1.314278 2.066786 0.000000 15 H 3.702780 2.083950 2.401244 1.072830 0.000000 16 H 2.468091 2.080845 3.029313 1.073071 1.836977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085625 2.506482 -0.800602 2 1 0 -0.572449 2.937472 -1.653957 3 1 0 0.796772 2.992196 -0.430550 4 6 0 -0.549412 1.418529 -0.227379 5 1 0 -1.426974 0.944133 -0.623248 6 6 0 0.085625 0.771600 0.996165 7 1 0 1.140053 1.016566 1.008380 8 1 0 -0.368723 1.187036 1.890274 9 6 0 -0.085625 -0.771600 0.996165 10 1 0 0.368723 -1.187036 1.890274 11 1 0 -1.140053 -1.016566 1.008380 12 6 0 0.549412 -1.418529 -0.227379 13 1 0 1.426974 -0.944133 -0.623248 14 6 0 0.085625 -2.506482 -0.800602 15 1 0 0.572449 -2.937472 -1.653957 16 1 0 -0.796772 -2.992196 -0.430550 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314503 1.8576371 1.6099481 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6049765396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.689005756 A.U. after 11 cycles Convg = 0.4827D-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 -0.001513252 0.000855160 0.000533251 2 1 0.002286235 -0.000159028 0.000134621 3 1 0.002474099 0.000177284 0.002044654 4 6 0.000053697 0.000673878 -0.005564425 5 1 -0.002553305 -0.001227980 -0.000572189 6 6 -0.005386130 0.003001667 0.005578164 7 1 0.001341436 -0.000935252 -0.002501963 8 1 -0.000861493 0.000298939 -0.001550460 9 6 0.005386130 0.004258588 0.004689387 10 1 0.000861493 -0.001561434 -0.000234978 11 1 -0.001341436 -0.002047123 -0.001715752 12 6 -0.000053697 -0.005470816 -0.001219470 13 1 0.002553305 -0.000130139 -0.001348480 14 6 0.001513252 0.000217701 0.000984003 15 1 -0.002286235 0.000179931 -0.000105059 16 1 -0.002474099 0.001868623 0.000848696 ------------------------------------------------------------------- Cartesian Forces: Max 0.005578164 RMS 0.002415138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005296331 RMS 0.001755607 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= 2.60D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01246 0.01246 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.04030 Eigenvalues --- 0.04039 0.05247 0.05304 0.09133 0.09262 Eigenvalues --- 0.12694 0.12696 0.14589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20872 0.21989 Eigenvalues --- 0.22000 0.22567 0.27908 0.28519 0.29133 Eigenvalues --- 0.36682 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37508 Eigenvalues --- 0.53930 0.615651000.000001000.000001000.00000 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=-2.20129932D-03. Quartic linear search produced a step of 0.06498. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.09510509 RMS(Int)= 0.00371903 Iteration 2 RMS(Cart)= 0.00513017 RMS(Int)= 0.00003120 Iteration 3 RMS(Cart)= 0.00001092 RMS(Int)= 0.00002983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02735 0.00013 0.00035 0.00036 0.00071 2.02807 R2 2.02781 0.00127 0.00038 0.00303 0.00341 2.03122 R3 2.48363 0.00420 -0.00503 0.00564 0.00062 2.48424 R4 2.02816 0.00201 0.00040 0.00477 0.00517 2.03333 R5 2.87763 -0.00340 -0.00212 -0.01073 -0.01285 2.86478 R6 2.04578 0.00152 0.00154 0.00386 0.00541 2.05118 R7 2.05142 0.00025 0.00191 0.00098 0.00289 2.05431 R8 2.93413 -0.00530 0.00156 -0.01579 -0.01424 2.91989 R9 2.05142 0.00025 0.00191 0.00098 0.00289 2.05431 R10 2.04578 0.00152 0.00154 0.00386 0.00541 2.05118 R11 2.87763 -0.00340 -0.00212 -0.01073 -0.01285 2.86478 R12 2.02816 0.00201 0.00040 0.00477 0.00517 2.03333 R13 2.48363 0.00420 -0.00503 0.00564 0.00062 2.48424 R14 2.02735 0.00013 0.00035 0.00036 0.00071 2.02807 R15 2.02781 0.00127 0.00038 0.00303 0.00341 2.03122 A1 2.05512 -0.00353 -0.00255 -0.01936 -0.02191 2.03321 A2 2.11688 0.00109 0.00146 0.00605 0.00751 2.12439 A3 2.11118 0.00245 0.00109 0.01332 0.01441 2.12558 A4 2.08698 0.00024 -0.00048 0.00333 0.00283 2.08981 A5 2.15911 0.00302 0.00421 0.01256 0.01675 2.17586 A6 2.03708 -0.00326 -0.00372 -0.01592 -0.01966 2.01742 A7 1.89559 0.00164 -0.00098 0.01730 0.01628 1.91187 A8 1.90145 0.00119 -0.00060 0.00604 0.00541 1.90686 A9 1.95654 -0.00135 0.00298 -0.00288 0.00007 1.95661 A10 1.88784 -0.00075 -0.00148 -0.00918 -0.01076 1.87709 A11 1.90956 -0.00002 -0.00007 0.00021 0.00006 1.90963 A12 1.91155 -0.00069 0.00006 -0.01154 -0.01150 1.90005 A13 1.91155 -0.00069 0.00006 -0.01154 -0.01150 1.90005 A14 1.90956 -0.00002 -0.00007 0.00021 0.00006 1.90963 A15 1.95654 -0.00135 0.00298 -0.00288 0.00007 1.95661 A16 1.88784 -0.00075 -0.00148 -0.00918 -0.01076 1.87709 A17 1.90145 0.00119 -0.00060 0.00604 0.00541 1.90686 A18 1.89559 0.00164 -0.00098 0.01730 0.01628 1.91187 A19 2.03708 -0.00326 -0.00372 -0.01592 -0.01966 2.01742 A20 2.15911 0.00302 0.00421 0.01256 0.01675 2.17586 A21 2.08698 0.00024 -0.00048 0.00333 0.00283 2.08981 A22 2.11688 0.00109 0.00146 0.00605 0.00751 2.12439 A23 2.11118 0.00245 0.00109 0.01332 0.01441 2.12558 A24 2.05512 -0.00353 -0.00255 -0.01936 -0.02191 2.03321 D1 0.00978 0.00013 0.00064 0.00144 0.00205 0.01183 D2 -3.12629 0.00029 0.00099 0.01039 0.01142 -3.11488 D3 -3.12866 0.00005 0.00084 -0.00087 -0.00006 -3.12873 D4 0.01845 0.00022 0.00120 0.00808 0.00931 0.02776 D5 -0.46916 0.00045 0.00354 0.11868 0.12224 -0.34692 D6 1.58345 0.00115 0.00082 0.12082 0.12169 1.70514 D7 -2.58121 0.00023 0.00239 0.10856 0.11094 -2.47026 D8 2.67781 0.00060 0.00389 0.12734 0.13120 2.80901 D9 -1.55277 0.00130 0.00117 0.12948 0.13065 -1.42212 D10 0.56576 0.00037 0.00274 0.11721 0.11990 0.68566 D11 -3.12806 0.00085 0.00088 0.01478 0.01564 -3.11241 D12 -1.06155 -0.00048 -0.00093 -0.00310 -0.00402 -1.06558 D13 1.04241 0.00070 -0.00031 0.01696 0.01664 1.05905 D14 1.05116 -0.00033 0.00026 -0.00528 -0.00502 1.04614 D15 3.11766 -0.00166 -0.00155 -0.02316 -0.02468 3.09298 D16 -1.06155 -0.00048 -0.00093 -0.00310 -0.00402 -1.06558 D17 -1.01534 0.00099 0.00207 0.01259 0.01464 -1.00069 D18 1.05116 -0.00033 0.00026 -0.00528 -0.00502 1.04614 D19 -3.12806 0.00085 0.00088 0.01478 0.01564 -3.11241 D20 0.56576 0.00037 0.00274 0.11721 0.11990 0.68566 D21 -2.58121 0.00023 0.00239 0.10856 0.11094 -2.47026 D22 -1.55277 0.00130 0.00117 0.12948 0.13065 -1.42212 D23 1.58345 0.00115 0.00082 0.12082 0.12169 1.70514 D24 2.67781 0.00060 0.00389 0.12734 0.13120 2.80901 D25 -0.46916 0.00045 0.00354 0.11868 0.12224 -0.34692 D26 -3.12629 0.00029 0.00099 0.01039 0.01142 -3.11488 D27 0.01845 0.00022 0.00120 0.00808 0.00931 0.02776 D28 0.00978 0.00013 0.00064 0.00144 0.00205 0.01183 D29 -3.12866 0.00005 0.00084 -0.00087 -0.00006 -3.12873 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.370712 0.001800 NO RMS Displacement 0.096348 0.001200 NO Predicted change in Energy=-1.350441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057648 0.061125 0.027782 2 1 0 -0.084086 -0.000590 1.098887 3 1 0 0.905557 0.227578 -0.419302 4 6 0 -1.146715 -0.059481 -0.698558 5 1 0 -2.095879 -0.213656 -0.215774 6 6 0 -1.181974 -0.016568 -2.213517 7 1 0 -0.282316 0.464496 -2.584152 8 1 0 -1.193851 -1.032289 -2.600750 9 6 0 -2.422706 0.735335 -2.745193 10 1 0 -2.410829 0.708822 -3.831901 11 1 0 -3.322364 0.225543 -2.415186 12 6 0 -2.457965 2.177957 -2.280665 13 1 0 -1.508801 2.684521 -2.265095 14 6 0 -3.547032 2.822555 -1.924844 15 1 0 -3.520594 3.852973 -1.625994 16 1 0 -4.510237 2.345555 -1.916938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073207 0.000000 3 H 1.074874 1.826569 0.000000 4 C 1.314604 2.088889 2.090982 0.000000 5 H 2.071040 2.412683 3.040514 1.075993 0.000000 6 C 2.508699 3.489647 2.763440 1.515977 2.205684 7 H 2.652430 3.717576 2.480674 2.139439 3.059103 8 H 3.065239 3.997911 3.279251 2.137034 2.678045 9 C 3.706407 4.559350 4.092055 2.539409 2.721279 10 H 4.566633 5.498151 4.782870 3.464984 3.745201 11 H 4.080870 4.783961 4.675347 2.785946 2.556281 12 C 3.946065 4.669340 4.310676 3.037855 3.180360 13 H 3.774300 4.533873 3.908023 3.180360 3.597750 14 C 4.859429 5.394913 5.368995 3.946065 3.774300 15 H 5.394913 5.838194 5.847256 4.669340 4.533873 16 H 5.368995 5.847256 6.004961 4.310676 3.908023 6 7 8 9 10 6 C 0.000000 7 H 1.085439 0.000000 8 H 1.087097 1.752579 0.000000 9 C 1.545138 2.163459 2.157648 0.000000 10 H 2.157648 2.479343 2.455247 1.087097 0.000000 11 H 2.163459 3.054101 2.479343 1.085439 1.752579 12 C 2.539409 2.785946 3.464984 1.515977 2.137034 13 H 2.721279 2.556281 3.745201 2.205684 2.678045 14 C 3.706407 4.080870 4.566633 2.508699 3.065239 15 H 4.559350 4.783961 5.498151 3.489647 3.997911 16 H 4.092055 4.675347 4.782870 2.763440 3.279251 11 12 13 14 15 11 H 0.000000 12 C 2.139439 0.000000 13 H 3.059103 1.075993 0.000000 14 C 2.652430 1.314604 2.071040 0.000000 15 H 3.717576 2.088889 2.412683 1.073207 0.000000 16 H 2.480674 2.090982 3.040514 1.074874 1.826569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076853 2.428499 -0.856090 2 1 0 -0.589363 2.858982 -1.695013 3 1 0 0.862776 2.875849 -0.587149 4 6 0 -0.572343 1.406970 -0.193404 5 1 0 -1.510354 0.977129 -0.498583 6 6 0 0.076853 0.768737 1.018779 7 1 0 1.131089 1.025925 1.043659 8 1 0 -0.379233 1.167579 1.921380 9 6 0 -0.076853 -0.768737 1.018779 10 1 0 0.379233 -1.167579 1.921380 11 1 0 -1.131089 -1.025925 1.043659 12 6 0 0.572343 -1.406970 -0.193404 13 1 0 1.510354 -0.977129 -0.498583 14 6 0 0.076853 -2.428499 -0.856090 15 1 0 0.589363 -2.858982 -1.695013 16 1 0 -0.862776 -2.875849 -0.587149 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6810181 1.9364116 1.6549105 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2070829435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.690480971 A.U. after 12 cycles Convg = 0.3007D-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 0.001019946 0.000917593 0.000787242 2 1 0.000329718 0.000302331 0.000065877 3 1 0.000159000 -0.000091340 0.000419521 4 6 -0.001306127 -0.000545131 -0.003114152 5 1 -0.000222577 -0.000961818 -0.000079420 6 6 0.000179140 0.000943860 0.002335095 7 1 0.000185512 -0.001036668 -0.000286841 8 1 -0.000416047 0.000281938 0.000006488 9 6 -0.000179140 0.001886928 0.001668245 10 1 0.000416047 -0.000087862 0.000267976 11 1 -0.000185512 0.000075120 -0.001072994 12 6 0.001306127 -0.002754340 -0.001552005 13 1 0.000222577 0.000245728 -0.000933284 14 6 -0.001019946 0.000436354 0.001127529 15 1 -0.000329718 -0.000038667 0.000306999 16 1 -0.000159000 0.000425975 0.000053724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114152 RMS 0.000987795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002056528 RMS 0.000588588 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= 4.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00155 0.00237 0.00237 0.01260 0.01283 Eigenvalues --- 0.02681 0.02681 0.02682 0.02734 0.04005 Eigenvalues --- 0.04010 0.05324 0.05327 0.09115 0.09634 Eigenvalues --- 0.12710 0.12713 0.15598 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16079 0.20941 0.21965 Eigenvalues --- 0.22000 0.22507 0.27276 0.28519 0.30715 Eigenvalues --- 0.37143 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37341 0.37665 Eigenvalues --- 0.53930 0.610191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.31323496D-04. Quartic linear search produced a step of 0.88311. Iteration 1 RMS(Cart)= 0.15750938 RMS(Int)= 0.01960419 Iteration 2 RMS(Cart)= 0.03878767 RMS(Int)= 0.00047388 Iteration 3 RMS(Cart)= 0.00067029 RMS(Int)= 0.00002812 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02807 0.00004 0.00063 -0.00002 0.00061 2.02868 R2 2.03122 -0.00005 0.00301 -0.00224 0.00077 2.03199 R3 2.48424 0.00206 0.00054 0.00185 0.00239 2.48663 R4 2.03333 0.00030 0.00457 -0.00186 0.00270 2.03604 R5 2.86478 -0.00191 -0.01135 -0.00420 -0.01555 2.84923 R6 2.05118 -0.00021 0.00477 -0.00338 0.00139 2.05258 R7 2.05431 -0.00026 0.00256 -0.00159 0.00096 2.05528 R8 2.91989 0.00008 -0.01257 0.01155 -0.00102 2.91886 R9 2.05431 -0.00026 0.00256 -0.00159 0.00096 2.05528 R10 2.05118 -0.00021 0.00477 -0.00338 0.00139 2.05258 R11 2.86478 -0.00191 -0.01135 -0.00420 -0.01555 2.84923 R12 2.03333 0.00030 0.00457 -0.00186 0.00270 2.03604 R13 2.48424 0.00206 0.00054 0.00185 0.00239 2.48663 R14 2.02807 0.00004 0.00063 -0.00002 0.00061 2.02868 R15 2.03122 -0.00005 0.00301 -0.00224 0.00077 2.03199 A1 2.03321 -0.00055 -0.01935 0.00734 -0.01202 2.02118 A2 2.12439 0.00020 0.00663 -0.00194 0.00468 2.12908 A3 2.12558 0.00035 0.01272 -0.00541 0.00731 2.13289 A4 2.08981 -0.00002 0.00250 -0.00185 0.00060 2.09042 A5 2.17586 0.00046 0.01479 -0.00459 0.01015 2.18601 A6 2.01742 -0.00044 -0.01736 0.00674 -0.01067 2.00676 A7 1.91187 0.00035 0.01437 -0.00545 0.00888 1.92075 A8 1.90686 0.00010 0.00477 -0.00565 -0.00088 1.90598 A9 1.95661 -0.00051 0.00006 -0.00066 -0.00063 1.95598 A10 1.87709 -0.00029 -0.00950 0.00103 -0.00853 1.86855 A11 1.90963 0.00023 0.00006 0.00412 0.00408 1.91371 A12 1.90005 0.00012 -0.01016 0.00675 -0.00343 1.89662 A13 1.90005 0.00012 -0.01016 0.00675 -0.00343 1.89662 A14 1.90963 0.00023 0.00006 0.00412 0.00408 1.91371 A15 1.95661 -0.00051 0.00006 -0.00066 -0.00063 1.95598 A16 1.87709 -0.00029 -0.00950 0.00103 -0.00853 1.86855 A17 1.90686 0.00010 0.00477 -0.00565 -0.00088 1.90598 A18 1.91187 0.00035 0.01437 -0.00545 0.00888 1.92075 A19 2.01742 -0.00044 -0.01736 0.00674 -0.01067 2.00676 A20 2.17586 0.00046 0.01479 -0.00459 0.01015 2.18601 A21 2.08981 -0.00002 0.00250 -0.00185 0.00060 2.09042 A22 2.12439 0.00020 0.00663 -0.00194 0.00468 2.12908 A23 2.12558 0.00035 0.01272 -0.00541 0.00731 2.13289 A24 2.03321 -0.00055 -0.01935 0.00734 -0.01202 2.02118 D1 0.01183 -0.00015 0.00181 -0.00546 -0.00365 0.00818 D2 -3.11488 -0.00029 0.01008 -0.03061 -0.02053 -3.13541 D3 -3.12873 -0.00001 -0.00005 0.00485 0.00479 -3.12393 D4 0.02776 -0.00015 0.00822 -0.02031 -0.01209 0.01567 D5 -0.34692 0.00073 0.10795 0.14523 0.25320 -0.09372 D6 1.70514 0.00065 0.10747 0.14003 0.24750 1.95264 D7 -2.47026 0.00055 0.09798 0.14425 0.24219 -2.22807 D8 2.80901 0.00060 0.11586 0.12107 0.23696 3.04596 D9 -1.42212 0.00052 0.11538 0.11587 0.23126 -1.19086 D10 0.68566 0.00041 0.10589 0.12009 0.22594 0.91161 D11 -3.11241 0.00014 0.01381 -0.00464 0.00916 -3.10325 D12 -1.06558 0.00000 -0.00355 0.00280 -0.00074 -1.06632 D13 1.05905 0.00025 0.01469 -0.00170 0.01299 1.07204 D14 1.04614 -0.00012 -0.00443 -0.00014 -0.00457 1.04157 D15 3.09298 -0.00026 -0.02180 0.00729 -0.01448 3.07851 D16 -1.06558 0.00000 -0.00355 0.00280 -0.00074 -1.06632 D17 -1.00069 0.00002 0.01293 -0.00758 0.00533 -0.99536 D18 1.04614 -0.00012 -0.00443 -0.00014 -0.00457 1.04157 D19 -3.11241 0.00014 0.01381 -0.00464 0.00916 -3.10325 D20 0.68566 0.00041 0.10589 0.12009 0.22594 0.91161 D21 -2.47026 0.00055 0.09798 0.14425 0.24219 -2.22807 D22 -1.42212 0.00052 0.11538 0.11587 0.23126 -1.19086 D23 1.70514 0.00065 0.10747 0.14003 0.24750 1.95264 D24 2.80901 0.00060 0.11586 0.12107 0.23696 3.04596 D25 -0.34692 0.00073 0.10795 0.14523 0.25320 -0.09372 D26 -3.11488 -0.00029 0.01008 -0.03061 -0.02053 -3.13541 D27 0.02776 -0.00015 0.00822 -0.02031 -0.01209 0.01567 D28 0.01183 -0.00015 0.00181 -0.00546 -0.00365 0.00818 D29 -3.12873 -0.00001 -0.00005 0.00485 0.00479 -3.12393 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.671869 0.001800 NO RMS Displacement 0.192545 0.001200 NO Predicted change in Energy=-1.236523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196586 0.220319 0.036449 2 1 0 -0.255787 0.158583 1.106565 3 1 0 0.734484 0.583116 -0.360692 4 6 0 -1.205265 -0.117507 -0.738118 5 1 0 -2.126501 -0.461029 -0.297485 6 6 0 -1.200164 -0.067151 -2.245017 7 1 0 -0.275231 0.378433 -2.599604 8 1 0 -1.236710 -1.081011 -2.636980 9 6 0 -2.404516 0.722498 -2.803382 10 1 0 -2.367970 0.690905 -3.889914 11 1 0 -3.329449 0.239662 -2.501478 12 6 0 -2.399415 2.160001 -2.348559 13 1 0 -1.478179 2.689941 -2.525558 14 6 0 -3.408094 2.777661 -1.771864 15 1 0 -3.348893 3.807155 -1.473365 16 1 0 -4.339164 2.282301 -1.562197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073529 0.000000 3 H 1.075283 1.820359 0.000000 4 C 1.315870 2.092986 2.096652 0.000000 5 H 2.073722 2.419680 3.046222 1.077423 0.000000 6 C 2.508963 3.489399 2.777839 1.507748 2.192286 7 H 2.641962 3.712735 2.464578 2.139170 3.071099 8 H 3.150007 4.063611 3.440409 2.129555 2.578632 9 C 3.632049 4.496968 3.979885 2.531625 2.785238 10 H 4.511395 5.450641 4.700239 3.455319 3.780318 11 H 4.031908 4.740459 4.606135 2.783733 2.606844 12 C 3.781942 4.531964 4.032308 3.034231 3.339339 13 H 3.782246 4.592857 3.744494 3.339339 3.913214 14 C 4.485953 5.008190 4.895752 3.781942 3.782246 15 H 5.008190 5.434651 5.320380 4.531964 4.592857 16 H 4.895752 5.320380 5.483863 4.032308 3.744494 6 7 8 9 10 6 C 0.000000 7 H 1.086176 0.000000 8 H 1.087605 1.748089 0.000000 9 C 1.544597 2.166509 2.155018 0.000000 10 H 2.155018 2.478325 2.447300 1.087605 0.000000 11 H 2.166509 3.058944 2.478325 1.086176 1.748089 12 C 2.531625 2.783733 3.455319 1.507748 2.129555 13 H 2.785238 2.606844 3.780318 2.192286 2.578632 14 C 3.632049 4.031908 4.511395 2.508963 3.150007 15 H 4.496968 4.740459 5.450641 3.489399 4.063611 16 H 3.979885 4.606135 4.700239 2.777839 3.440409 11 12 13 14 15 11 H 0.000000 12 C 2.139170 0.000000 13 H 3.071099 1.077423 0.000000 14 C 2.641962 1.315870 2.073722 0.000000 15 H 3.712735 2.092986 2.419680 1.073529 0.000000 16 H 2.464578 2.096652 3.046222 1.075283 1.820359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112834 2.240137 -0.959803 2 1 0 -0.384898 2.689928 -1.797906 3 1 0 1.152897 2.487773 -0.845000 4 6 0 -0.510355 1.428698 -0.132328 5 1 0 -1.549579 1.194620 -0.293770 6 6 0 0.112834 0.764011 1.068976 7 1 0 1.177650 0.975923 1.101238 8 1 0 -0.322919 1.180272 1.974366 9 6 0 -0.112834 -0.764011 1.068976 10 1 0 0.322919 -1.180272 1.974366 11 1 0 -1.177650 -0.975923 1.101238 12 6 0 0.510355 -1.428698 -0.132328 13 1 0 1.549579 -1.194620 -0.293770 14 6 0 -0.112834 -2.240137 -0.959803 15 1 0 0.384898 -2.689928 -1.797906 16 1 0 -1.152897 -2.487773 -0.845000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8927805 2.1434003 1.7621947 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5937606133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691542597 A.U. after 12 cycles Convg = 0.7458D-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 0.000643075 0.000868522 0.000335698 2 1 -0.000696491 -0.000245339 -0.000157325 3 1 -0.000549913 -0.000637245 -0.000764984 4 6 -0.000810813 0.000036212 0.000870289 5 1 0.000784702 -0.000376522 0.000347464 6 6 0.003453998 -0.001127838 -0.000485533 7 1 -0.000541547 0.000090223 0.000600848 8 1 -0.000585146 0.000283391 0.000037439 9 6 -0.003453998 -0.000081819 -0.001225181 10 1 0.000585146 -0.000059166 0.000279664 11 1 0.000541547 0.000536411 0.000285346 12 6 0.000810813 0.000808446 0.000324238 13 1 -0.000784702 0.000453099 -0.000239167 14 6 -0.000643075 0.000026992 0.000930750 15 1 0.000696491 -0.000066548 -0.000283750 16 1 0.000549913 -0.000508819 -0.000855795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003453998 RMS 0.000912028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002173984 RMS 0.000524124 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= 8.59D-01 RLast= 8.32D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00183 0.00237 0.00255 0.01266 0.01316 Eigenvalues --- 0.02681 0.02682 0.02705 0.02726 0.03981 Eigenvalues --- 0.03984 0.05321 0.05379 0.09119 0.09677 Eigenvalues --- 0.12719 0.12742 0.15952 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16364 0.21254 0.21945 Eigenvalues --- 0.22000 0.22486 0.27365 0.28519 0.30840 Eigenvalues --- 0.37154 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37304 0.37709 Eigenvalues --- 0.53930 0.615671000.000001000.000001000.00000 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=-1.91890323D-04. Quartic linear search produced a step of 0.08855. Iteration 1 RMS(Cart)= 0.04827497 RMS(Int)= 0.00112800 Iteration 2 RMS(Cart)= 0.00139328 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02868 -0.00010 0.00005 -0.00034 -0.00028 2.02839 R2 2.03199 -0.00041 0.00007 -0.00100 -0.00093 2.03106 R3 2.48663 -0.00081 0.00021 -0.00099 -0.00078 2.48586 R4 2.03604 -0.00041 0.00024 -0.00100 -0.00076 2.03528 R5 2.84923 0.00064 -0.00138 0.00283 0.00145 2.85068 R6 2.05258 -0.00062 0.00012 -0.00166 -0.00153 2.05104 R7 2.05528 -0.00026 0.00009 -0.00085 -0.00076 2.05451 R8 2.91886 0.00217 -0.00009 0.00681 0.00672 2.92559 R9 2.05528 -0.00026 0.00009 -0.00085 -0.00076 2.05451 R10 2.05258 -0.00062 0.00012 -0.00166 -0.00153 2.05104 R11 2.84923 0.00064 -0.00138 0.00283 0.00145 2.85068 R12 2.03604 -0.00041 0.00024 -0.00100 -0.00076 2.03528 R13 2.48663 -0.00081 0.00021 -0.00099 -0.00078 2.48586 R14 2.02868 -0.00010 0.00005 -0.00034 -0.00028 2.02839 R15 2.03199 -0.00041 0.00007 -0.00100 -0.00093 2.03106 A1 2.02118 0.00116 -0.00106 0.00718 0.00608 2.02727 A2 2.12908 -0.00036 0.00041 -0.00225 -0.00187 2.12721 A3 2.13289 -0.00080 0.00065 -0.00481 -0.00419 2.12870 A4 2.09042 -0.00013 0.00005 -0.00141 -0.00139 2.08903 A5 2.18601 -0.00093 0.00090 -0.00446 -0.00359 2.18242 A6 2.00676 0.00106 -0.00094 0.00589 0.00492 2.01167 A7 1.92075 -0.00020 0.00079 -0.00060 0.00019 1.92093 A8 1.90598 0.00003 -0.00008 0.00058 0.00049 1.90647 A9 1.95598 0.00025 -0.00006 -0.00013 -0.00019 1.95579 A10 1.86855 0.00034 -0.00076 0.00506 0.00431 1.87286 A11 1.91371 -0.00004 0.00036 -0.00052 -0.00016 1.91356 A12 1.89662 -0.00037 -0.00030 -0.00419 -0.00450 1.89212 A13 1.89662 -0.00037 -0.00030 -0.00419 -0.00450 1.89212 A14 1.91371 -0.00004 0.00036 -0.00052 -0.00016 1.91356 A15 1.95598 0.00025 -0.00006 -0.00013 -0.00019 1.95579 A16 1.86855 0.00034 -0.00076 0.00506 0.00431 1.87286 A17 1.90598 0.00003 -0.00008 0.00058 0.00049 1.90647 A18 1.92075 -0.00020 0.00079 -0.00060 0.00019 1.92093 A19 2.00676 0.00106 -0.00094 0.00589 0.00492 2.01167 A20 2.18601 -0.00093 0.00090 -0.00446 -0.00359 2.18242 A21 2.09042 -0.00013 0.00005 -0.00141 -0.00139 2.08903 A22 2.12908 -0.00036 0.00041 -0.00225 -0.00187 2.12721 A23 2.13289 -0.00080 0.00065 -0.00481 -0.00419 2.12870 A24 2.02118 0.00116 -0.00106 0.00718 0.00608 2.02727 D1 0.00818 -0.00009 -0.00032 -0.00647 -0.00678 0.00140 D2 -3.13541 0.00007 -0.00182 0.00936 0.00752 -3.12788 D3 -3.12393 -0.00045 0.00042 -0.02202 -0.02158 3.13767 D4 0.01567 -0.00029 -0.00107 -0.00619 -0.00728 0.00839 D5 -0.09372 -0.00008 0.02242 0.02246 0.04487 -0.04884 D6 1.95264 0.00023 0.02192 0.02860 0.05050 2.00315 D7 -2.22807 -0.00005 0.02144 0.02364 0.04507 -2.18300 D8 3.04596 0.00007 0.02098 0.03761 0.05861 3.10457 D9 -1.19086 0.00038 0.02048 0.04375 0.06424 -1.12662 D10 0.91161 0.00010 0.02001 0.03879 0.05881 0.97041 D11 -3.10325 0.00000 0.00081 0.03897 0.03978 -3.06347 D12 -1.06632 0.00017 -0.00007 0.04237 0.04230 -1.02402 D13 1.07204 0.00005 0.00115 0.04115 0.04230 1.11434 D14 1.04157 0.00012 -0.00040 0.04019 0.03979 1.08136 D15 3.07851 0.00029 -0.00128 0.04359 0.04231 3.12081 D16 -1.06632 0.00017 -0.00007 0.04237 0.04230 -1.02402 D17 -0.99536 -0.00005 0.00047 0.03679 0.03727 -0.95810 D18 1.04157 0.00012 -0.00040 0.04019 0.03979 1.08136 D19 -3.10325 0.00000 0.00081 0.03897 0.03978 -3.06347 D20 0.91161 0.00010 0.02001 0.03879 0.05881 0.97041 D21 -2.22807 -0.00005 0.02144 0.02364 0.04507 -2.18300 D22 -1.19086 0.00038 0.02048 0.04375 0.06424 -1.12662 D23 1.95264 0.00023 0.02192 0.02860 0.05050 2.00315 D24 3.04596 0.00007 0.02098 0.03761 0.05861 3.10457 D25 -0.09372 -0.00008 0.02242 0.02246 0.04487 -0.04884 D26 -3.13541 0.00007 -0.00182 0.00936 0.00752 -3.12788 D27 0.01567 -0.00029 -0.00107 -0.00619 -0.00728 0.00839 D28 0.00818 -0.00009 -0.00032 -0.00647 -0.00678 0.00140 D29 -3.12393 -0.00045 0.00042 -0.02202 -0.02158 3.13767 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.178564 0.001800 NO RMS Displacement 0.048473 0.001200 NO Predicted change in Energy=-1.137094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230943 0.240269 0.045668 2 1 0 -0.292600 0.152234 1.113652 3 1 0 0.681351 0.654146 -0.343691 4 6 0 -1.213600 -0.142119 -0.740840 5 1 0 -2.110628 -0.555521 -0.311404 6 6 0 -1.196611 -0.066866 -2.247381 7 1 0 -0.274731 0.394651 -2.586731 8 1 0 -1.223966 -1.073747 -2.656585 9 6 0 -2.408069 0.720174 -2.803902 10 1 0 -2.380714 0.669999 -3.889600 11 1 0 -3.329949 0.246393 -2.481897 12 6 0 -2.391080 2.165639 -2.372671 13 1 0 -1.494052 2.708316 -2.619285 14 6 0 -3.373737 2.779703 -1.749982 15 1 0 -3.312080 3.815953 -1.476988 16 1 0 -4.286031 2.274652 -1.489562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.074791 1.823279 0.000000 4 C 1.315458 2.091417 2.093467 0.000000 5 H 2.072196 2.415973 3.042940 1.077022 0.000000 6 C 2.506974 3.487375 2.769591 1.508515 2.195955 7 H 2.637285 3.708358 2.452071 2.139371 3.074160 8 H 3.164634 4.072489 3.459093 2.130286 2.560196 9 C 3.618043 4.488318 3.949875 2.535061 2.815745 10 H 4.504722 5.446176 4.685079 3.454907 3.791878 11 H 3.999057 4.707688 4.563849 2.767879 2.615502 12 C 3.771154 4.540029 3.980101 3.061875 3.425228 13 H 3.845604 4.681010 3.759031 3.425228 4.044640 14 C 4.421565 4.959576 4.789507 3.771154 3.845604 15 H 4.959576 5.408466 5.218129 4.540029 4.681010 16 H 4.789507 5.218129 5.349200 3.980101 3.759031 6 7 8 9 10 6 C 0.000000 7 H 1.085366 0.000000 8 H 1.087201 1.749891 0.000000 9 C 1.548154 2.168931 2.154520 0.000000 10 H 2.154520 2.491677 2.428795 1.087201 0.000000 11 H 2.168931 3.060610 2.491677 1.085366 1.749891 12 C 2.535061 2.767879 3.454907 1.508515 2.130286 13 H 2.815745 2.615502 3.791878 2.195955 2.560196 14 C 3.618043 3.999057 4.504722 2.506974 3.164634 15 H 4.488318 4.707688 5.446176 3.487375 4.072489 16 H 3.949875 4.563849 4.685079 2.769591 3.459093 11 12 13 14 15 11 H 0.000000 12 C 2.139371 0.000000 13 H 3.074160 1.077022 0.000000 14 C 2.637285 1.315458 2.072196 0.000000 15 H 3.708358 2.091417 2.415973 1.073379 0.000000 16 H 2.452071 2.093467 3.042940 1.074791 1.823279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127874 2.207081 -0.978665 2 1 0 -0.378492 2.677615 -1.799843 3 1 0 1.182434 2.399028 -0.899706 4 6 0 -0.507676 1.444311 -0.115711 5 1 0 -1.566107 1.279487 -0.227667 6 6 0 0.127874 0.763442 1.070927 7 1 0 1.196265 0.954349 1.081548 8 1 0 -0.284349 1.180638 1.986364 9 6 0 -0.127874 -0.763442 1.070927 10 1 0 0.284349 -1.180638 1.986364 11 1 0 -1.196265 -0.954349 1.081548 12 6 0 0.507676 -1.444311 -0.115711 13 1 0 1.566107 -1.279487 -0.227667 14 6 0 -0.127874 -2.207081 -0.978665 15 1 0 0.378492 -2.677615 -1.799843 16 1 0 -1.182434 -2.399028 -0.899706 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7947558 2.1687465 1.7755470 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6468379930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691646343 A.U. after 11 cycles Convg = 0.2695D-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 0.000697832 -0.000190652 0.000293202 2 1 -0.000304140 0.000202617 -0.000040103 3 1 -0.000307433 0.000177810 -0.000197899 4 6 0.000107417 -0.000904538 -0.000139926 5 1 -0.000020576 0.000389507 -0.000013753 6 6 0.000858382 -0.000557893 0.000187299 7 1 -0.000256659 0.000127044 0.000287663 8 1 -0.000093026 0.000017887 0.000145514 9 6 -0.000858382 0.000362551 -0.000463554 10 1 0.000093026 0.000131230 0.000065369 11 1 0.000256659 0.000228863 0.000215666 12 6 -0.000107417 0.000169590 -0.000899449 13 1 0.000020576 -0.000142802 0.000362647 14 6 -0.000697832 0.000339984 -0.000082014 15 1 0.000304140 -0.000105348 0.000177662 16 1 0.000307433 -0.000245851 0.000101675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904538 RMS 0.000364545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001096453 RMS 0.000217597 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= 9.12D-01 RLast= 2.27D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00167 0.00237 0.00253 0.01262 0.01552 Eigenvalues --- 0.02681 0.02681 0.02681 0.03351 0.03995 Eigenvalues --- 0.04068 0.05228 0.05335 0.09102 0.09669 Eigenvalues --- 0.12711 0.12755 0.14977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16028 0.16090 0.20760 0.21955 Eigenvalues --- 0.22000 0.22523 0.27376 0.28519 0.29177 Eigenvalues --- 0.36902 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37239 0.37553 Eigenvalues --- 0.53930 0.614491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.76591613D-05. Quartic linear search produced a step of -0.00975. Iteration 1 RMS(Cart)= 0.02314296 RMS(Int)= 0.00020064 Iteration 2 RMS(Cart)= 0.00031413 RMS(Int)= 0.00001389 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 -0.00004 0.00000 -0.00020 -0.00020 2.02819 R2 2.03106 -0.00012 0.00001 -0.00044 -0.00043 2.03063 R3 2.48586 0.00015 0.00001 0.00039 0.00040 2.48625 R4 2.03528 -0.00014 0.00001 -0.00042 -0.00041 2.03486 R5 2.85068 -0.00008 -0.00001 0.00026 0.00025 2.85093 R6 2.05104 -0.00025 0.00001 -0.00097 -0.00096 2.05009 R7 2.05451 -0.00007 0.00001 -0.00043 -0.00042 2.05409 R8 2.92559 0.00110 -0.00007 0.00479 0.00473 2.93031 R9 2.05451 -0.00007 0.00001 -0.00043 -0.00042 2.05409 R10 2.05104 -0.00025 0.00001 -0.00097 -0.00096 2.05009 R11 2.85068 -0.00008 -0.00001 0.00026 0.00025 2.85093 R12 2.03528 -0.00014 0.00001 -0.00042 -0.00041 2.03486 R13 2.48586 0.00015 0.00001 0.00039 0.00040 2.48625 R14 2.02839 -0.00004 0.00000 -0.00020 -0.00020 2.02819 R15 2.03106 -0.00012 0.00001 -0.00044 -0.00043 2.03063 A1 2.02727 0.00032 -0.00006 0.00318 0.00310 2.03037 A2 2.12721 -0.00009 0.00002 -0.00094 -0.00095 2.12626 A3 2.12870 -0.00023 0.00004 -0.00219 -0.00217 2.12653 A4 2.08903 0.00007 0.00001 0.00015 0.00012 2.08915 A5 2.18242 -0.00020 0.00003 -0.00167 -0.00167 2.18075 A6 2.01167 0.00013 -0.00005 0.00169 0.00160 2.01327 A7 1.92093 -0.00016 0.00000 -0.00135 -0.00135 1.91958 A8 1.90647 -0.00011 0.00000 0.00044 0.00044 1.90691 A9 1.95579 0.00023 0.00000 0.00035 0.00035 1.95614 A10 1.87286 0.00016 -0.00004 0.00324 0.00320 1.87606 A11 1.91356 -0.00012 0.00000 -0.00159 -0.00158 1.91197 A12 1.89212 0.00001 0.00004 -0.00094 -0.00090 1.89123 A13 1.89212 0.00001 0.00004 -0.00094 -0.00090 1.89123 A14 1.91356 -0.00012 0.00000 -0.00159 -0.00158 1.91197 A15 1.95579 0.00023 0.00000 0.00035 0.00035 1.95614 A16 1.87286 0.00016 -0.00004 0.00324 0.00320 1.87606 A17 1.90647 -0.00011 0.00000 0.00044 0.00044 1.90691 A18 1.92093 -0.00016 0.00000 -0.00135 -0.00135 1.91958 A19 2.01167 0.00013 -0.00005 0.00169 0.00160 2.01327 A20 2.18242 -0.00020 0.00003 -0.00167 -0.00167 2.18075 A21 2.08903 0.00007 0.00001 0.00015 0.00012 2.08915 A22 2.12721 -0.00009 0.00002 -0.00094 -0.00095 2.12626 A23 2.12870 -0.00023 0.00004 -0.00219 -0.00217 2.12653 A24 2.02727 0.00032 -0.00006 0.00318 0.00310 2.03037 D1 0.00140 -0.00011 0.00007 0.00032 0.00038 0.00178 D2 -3.12788 -0.00041 -0.00007 -0.01709 -0.01715 3.13815 D3 3.13767 0.00039 0.00021 0.01351 0.01372 -3.13180 D4 0.00839 0.00009 0.00007 -0.00389 -0.00381 0.00457 D5 -0.04884 0.00011 -0.00044 0.02545 0.02502 -0.02383 D6 2.00315 0.00015 -0.00049 0.02886 0.02837 2.03152 D7 -2.18300 0.00023 -0.00044 0.02820 0.02776 -2.15524 D8 3.10457 -0.00018 -0.00057 0.00874 0.00817 3.11274 D9 -1.12662 -0.00014 -0.00063 0.01216 0.01153 -1.11510 D10 0.97041 -0.00006 -0.00057 0.01149 0.01092 0.98133 D11 -3.06347 -0.00008 -0.00039 0.01430 0.01391 -3.04956 D12 -1.02402 0.00005 -0.00041 0.01677 0.01635 -1.00766 D13 1.11434 -0.00009 -0.00041 0.01416 0.01375 1.12809 D14 1.08136 0.00006 -0.00039 0.01691 0.01652 1.09788 D15 3.12081 0.00019 -0.00041 0.01938 0.01896 3.13977 D16 -1.02402 0.00005 -0.00041 0.01677 0.01635 -1.00766 D17 -0.95810 -0.00007 -0.00036 0.01444 0.01408 -0.94402 D18 1.08136 0.00006 -0.00039 0.01691 0.01652 1.09788 D19 -3.06347 -0.00008 -0.00039 0.01430 0.01391 -3.04956 D20 0.97041 -0.00006 -0.00057 0.01149 0.01092 0.98133 D21 -2.18300 0.00023 -0.00044 0.02820 0.02776 -2.15524 D22 -1.12662 -0.00014 -0.00063 0.01216 0.01153 -1.11510 D23 2.00315 0.00015 -0.00049 0.02886 0.02837 2.03152 D24 3.10457 -0.00018 -0.00057 0.00874 0.00817 3.11274 D25 -0.04884 0.00011 -0.00044 0.02545 0.02502 -0.02383 D26 -3.12788 -0.00041 -0.00007 -0.01709 -0.01715 3.13815 D27 0.00839 0.00009 0.00007 -0.00389 -0.00381 0.00457 D28 0.00140 -0.00011 0.00007 0.00032 0.00038 0.00178 D29 3.13767 0.00039 0.00021 0.01351 0.01372 -3.13180 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.073081 0.001800 NO RMS Displacement 0.023275 0.001200 NO Predicted change in Energy=-2.911989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249329 0.253457 0.046170 2 1 0 -0.319267 0.172475 1.114097 3 1 0 0.651844 0.692819 -0.340520 4 6 0 -1.217660 -0.154730 -0.745473 5 1 0 -2.110013 -0.581910 -0.320350 6 6 0 -1.195775 -0.071048 -2.251637 7 1 0 -0.275031 0.396851 -2.583630 8 1 0 -1.220090 -1.075289 -2.666884 9 6 0 -2.408905 0.717555 -2.809264 10 1 0 -2.384590 0.660803 -3.894487 11 1 0 -3.329649 0.248583 -2.478789 12 6 0 -2.387020 2.165474 -2.386105 13 1 0 -1.494667 2.708677 -2.647147 14 6 0 -3.355351 2.775780 -1.737381 15 1 0 -3.285413 3.809625 -1.457757 16 1 0 -4.256524 2.264752 -1.452044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073273 0.000000 3 H 1.074561 1.824753 0.000000 4 C 1.315667 2.090974 2.092217 0.000000 5 H 2.072274 2.415265 3.041906 1.076803 0.000000 6 C 2.506189 3.486507 2.765784 1.508646 2.196971 7 H 2.633832 3.704792 2.445044 2.138133 3.073689 8 H 3.173107 4.082182 3.470204 2.130553 2.557657 9 C 3.610078 4.478444 3.932365 2.537554 2.823586 10 H 4.500450 5.439663 4.674574 3.455880 3.793967 11 H 3.982940 4.687965 4.541126 2.761801 2.614591 12 C 3.760518 4.527589 3.948142 3.072853 3.448506 13 H 3.851354 4.686239 3.740551 3.448506 4.076836 14 C 4.380701 4.911816 4.727321 3.760518 3.851354 15 H 4.911816 5.351758 5.144385 4.527589 4.686239 16 H 4.727321 5.144385 5.272432 3.948142 3.740551 6 7 8 9 10 6 C 0.000000 7 H 1.084858 0.000000 8 H 1.086978 1.751360 0.000000 9 C 1.550654 2.169604 2.155886 0.000000 10 H 2.155886 2.497650 2.424270 1.086978 0.000000 11 H 2.169604 3.060011 2.497650 1.084858 1.751360 12 C 2.537554 2.761801 3.455880 1.508646 2.130553 13 H 2.823586 2.614591 3.793967 2.196971 2.557657 14 C 3.610078 3.982940 4.500450 2.506189 3.173107 15 H 4.478444 4.687965 5.439663 3.486507 4.082182 16 H 3.932365 4.541126 4.674574 2.765784 3.470204 11 12 13 14 15 11 H 0.000000 12 C 2.138133 0.000000 13 H 3.073689 1.076803 0.000000 14 C 2.633832 1.315667 2.072274 0.000000 15 H 3.704792 2.090974 2.415265 1.073273 0.000000 16 H 2.445044 2.092217 3.041906 1.074561 1.824753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131423 2.186404 -0.988630 2 1 0 -0.375067 2.649463 -1.813833 3 1 0 1.191388 2.351644 -0.926564 4 6 0 -0.509031 1.449653 -0.106589 5 1 0 -1.570558 1.299421 -0.207068 6 6 0 0.131423 0.764107 1.074875 7 1 0 1.200487 0.948550 1.075805 8 1 0 -0.272823 1.181033 1.993722 9 6 0 -0.131423 -0.764107 1.074875 10 1 0 0.272823 -1.181033 1.993722 11 1 0 -1.200487 -0.948550 1.075805 12 6 0 0.509031 -1.449653 -0.106589 13 1 0 1.570558 -1.299421 -0.207068 14 6 0 -0.131423 -2.186404 -0.988630 15 1 0 0.375067 -2.649463 -1.813833 16 1 0 -1.191388 -2.351644 -0.926564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7298029 2.1904329 1.7856560 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7433122023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691661773 A.U. after 10 cycles Convg = 0.7111D-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 -0.000197006 0.000229957 -0.000020030 2 1 0.000130318 -0.000157177 0.000003554 3 1 0.000091888 -0.000123667 0.000047157 4 6 -0.000113971 0.000588579 -0.000153649 5 1 0.000045808 -0.000188620 -0.000063363 6 6 0.000036637 -0.000343464 0.000255238 7 1 0.000054641 -0.000032334 -0.000016321 8 1 0.000060504 0.000030471 -0.000055234 9 6 -0.000036637 0.000355129 -0.000238742 10 1 -0.000060504 -0.000062232 0.000010317 11 1 -0.000054641 -0.000004610 -0.000035925 12 6 0.000113971 -0.000341054 0.000503701 13 1 -0.000045808 0.000003135 -0.000198954 14 6 0.000197006 -0.000095536 0.000210129 15 1 -0.000130318 0.000055743 -0.000147004 16 1 -0.000091888 0.000085682 -0.000100876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588579 RMS 0.000180377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000251453 RMS 0.000097335 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= 5.30D-01 RLast= 9.14D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00170 0.00237 0.00260 0.01261 0.01666 Eigenvalues --- 0.02681 0.02682 0.02717 0.03851 0.04002 Eigenvalues --- 0.04253 0.05204 0.05341 0.09097 0.09645 Eigenvalues --- 0.12698 0.12708 0.14880 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16125 0.20901 0.21963 Eigenvalues --- 0.22000 0.22920 0.27539 0.28009 0.28519 Eigenvalues --- 0.36792 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37238 0.37540 Eigenvalues --- 0.53930 0.614241000.000001000.000001000.00000 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=-2.47669294D-06. Quartic linear search produced a step of -0.31747. Iteration 1 RMS(Cart)= 0.00607446 RMS(Int)= 0.00001726 Iteration 2 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02819 0.00001 0.00006 -0.00004 0.00002 2.02822 R2 2.03063 0.00001 0.00014 -0.00011 0.00003 2.03065 R3 2.48625 0.00002 -0.00013 0.00019 0.00006 2.48631 R4 2.03486 0.00001 0.00013 -0.00012 0.00002 2.03488 R5 2.85093 -0.00020 -0.00008 -0.00055 -0.00063 2.85030 R6 2.05009 0.00004 0.00030 -0.00022 0.00009 2.05017 R7 2.05409 -0.00001 0.00013 -0.00012 0.00001 2.05411 R8 2.93031 0.00008 -0.00150 0.00171 0.00021 2.93052 R9 2.05409 -0.00001 0.00013 -0.00012 0.00001 2.05411 R10 2.05009 0.00004 0.00030 -0.00022 0.00009 2.05017 R11 2.85093 -0.00020 -0.00008 -0.00055 -0.00063 2.85030 R12 2.03486 0.00001 0.00013 -0.00012 0.00002 2.03488 R13 2.48625 0.00002 -0.00013 0.00019 0.00006 2.48631 R14 2.02819 0.00001 0.00006 -0.00004 0.00002 2.02822 R15 2.03063 0.00001 0.00014 -0.00011 0.00003 2.03065 A1 2.03037 -0.00008 -0.00098 0.00052 -0.00046 2.02991 A2 2.12626 0.00003 0.00030 -0.00011 0.00019 2.12645 A3 2.12653 0.00005 0.00069 -0.00040 0.00029 2.12682 A4 2.08915 0.00002 -0.00004 0.00024 0.00020 2.08936 A5 2.18075 0.00010 0.00053 -0.00012 0.00042 2.18117 A6 2.01327 -0.00011 -0.00051 -0.00012 -0.00062 2.01265 A7 1.91958 0.00002 0.00043 -0.00098 -0.00055 1.91903 A8 1.90691 0.00013 -0.00014 0.00083 0.00069 1.90760 A9 1.95614 -0.00022 -0.00011 -0.00048 -0.00059 1.95555 A10 1.87606 -0.00007 -0.00102 0.00060 -0.00041 1.87565 A11 1.91197 0.00009 0.00050 -0.00046 0.00005 1.91202 A12 1.89123 0.00006 0.00029 0.00055 0.00083 1.89206 A13 1.89123 0.00006 0.00029 0.00055 0.00083 1.89206 A14 1.91197 0.00009 0.00050 -0.00046 0.00005 1.91202 A15 1.95614 -0.00022 -0.00011 -0.00048 -0.00059 1.95555 A16 1.87606 -0.00007 -0.00102 0.00060 -0.00041 1.87565 A17 1.90691 0.00013 -0.00014 0.00083 0.00069 1.90760 A18 1.91958 0.00002 0.00043 -0.00098 -0.00055 1.91903 A19 2.01327 -0.00011 -0.00051 -0.00012 -0.00062 2.01265 A20 2.18075 0.00010 0.00053 -0.00012 0.00042 2.18117 A21 2.08915 0.00002 -0.00004 0.00024 0.00020 2.08936 A22 2.12626 0.00003 0.00030 -0.00011 0.00019 2.12645 A23 2.12653 0.00005 0.00069 -0.00040 0.00029 2.12682 A24 2.03037 -0.00008 -0.00098 0.00052 -0.00046 2.02991 D1 0.00178 0.00009 -0.00012 0.00055 0.00043 0.00221 D2 3.13815 0.00025 0.00545 0.00115 0.00659 -3.13845 D3 -3.13180 -0.00021 -0.00436 -0.00064 -0.00499 -3.13679 D4 0.00457 -0.00005 0.00121 -0.00004 0.00117 0.00574 D5 -0.02383 -0.00009 -0.00794 0.00199 -0.00595 -0.02978 D6 2.03152 -0.00008 -0.00901 0.00265 -0.00636 2.02516 D7 -2.15524 -0.00007 -0.00881 0.00359 -0.00522 -2.16047 D8 3.11274 0.00007 -0.00259 0.00257 -0.00003 3.11272 D9 -1.11510 0.00007 -0.00366 0.00322 -0.00043 -1.11553 D10 0.98133 0.00009 -0.00347 0.00417 0.00070 0.98203 D11 -3.04956 -0.00004 -0.00442 -0.00354 -0.00796 -3.05752 D12 -1.00766 -0.00004 -0.00519 -0.00276 -0.00795 -1.01561 D13 1.12809 -0.00009 -0.00436 -0.00465 -0.00901 1.11908 D14 1.09788 0.00002 -0.00524 -0.00165 -0.00690 1.09098 D15 3.13977 0.00002 -0.00602 -0.00087 -0.00689 3.13288 D16 -1.00766 -0.00004 -0.00519 -0.00276 -0.00795 -1.01561 D17 -0.94402 0.00002 -0.00447 -0.00243 -0.00690 -0.95092 D18 1.09788 0.00002 -0.00524 -0.00165 -0.00690 1.09098 D19 -3.04956 -0.00004 -0.00442 -0.00354 -0.00796 -3.05752 D20 0.98133 0.00009 -0.00347 0.00417 0.00070 0.98203 D21 -2.15524 -0.00007 -0.00881 0.00359 -0.00522 -2.16047 D22 -1.11510 0.00007 -0.00366 0.00322 -0.00043 -1.11553 D23 2.03152 -0.00008 -0.00901 0.00265 -0.00636 2.02516 D24 3.11274 0.00007 -0.00259 0.00257 -0.00003 3.11272 D25 -0.02383 -0.00009 -0.00794 0.00199 -0.00595 -0.02978 D26 3.13815 0.00025 0.00545 0.00115 0.00659 -3.13845 D27 0.00457 -0.00005 0.00121 -0.00004 0.00117 0.00574 D28 0.00178 0.00009 -0.00012 0.00055 0.00043 0.00221 D29 -3.13180 -0.00021 -0.00436 -0.00064 -0.00499 -3.13679 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.017294 0.001800 NO RMS Displacement 0.006069 0.001200 NO Predicted change in Energy=-5.457890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245539 0.253106 0.045065 2 1 0 -0.312871 0.171151 1.113098 3 1 0 0.658770 0.684450 -0.343366 4 6 0 -1.217782 -0.149711 -0.744586 5 1 0 -2.111194 -0.573083 -0.317860 6 6 0 -1.196666 -0.071889 -2.250740 7 1 0 -0.274756 0.392501 -2.584566 8 1 0 -1.223326 -1.077389 -2.662804 9 6 0 -2.408014 0.718681 -2.809758 10 1 0 -2.381354 0.665350 -3.895107 11 1 0 -3.329924 0.249150 -2.483201 12 6 0 -2.386898 2.164638 -2.381077 13 1 0 -1.493486 2.708083 -2.637995 14 6 0 -3.359141 2.774856 -1.738081 15 1 0 -3.291809 3.809125 -1.459338 16 1 0 -4.263450 2.264858 -1.460884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073286 0.000000 3 H 1.074575 1.824513 0.000000 4 C 1.315700 2.091125 2.092426 0.000000 5 H 2.072431 2.415676 3.042161 1.076812 0.000000 6 C 2.506189 3.486483 2.766363 1.508311 2.196265 7 H 2.633485 3.704479 2.445339 2.137480 3.072916 8 H 3.171567 4.079855 3.467875 2.130770 2.557615 9 C 3.611520 4.480872 3.935661 2.536867 2.822466 10 H 4.500735 5.441045 4.675210 3.456011 3.795181 11 H 3.988180 4.694897 4.547314 2.764601 2.617265 12 C 3.758396 4.526017 3.952128 3.066129 3.439185 13 H 3.844879 4.679805 3.740671 3.439185 4.065789 14 C 4.385584 4.918156 4.739055 3.758396 3.844879 15 H 4.918156 5.359697 5.159076 4.526017 4.679805 16 H 4.739055 5.159076 5.289120 3.952128 3.740671 6 7 8 9 10 6 C 0.000000 7 H 1.084904 0.000000 8 H 1.086986 1.751138 0.000000 9 C 1.550764 2.169769 2.156607 0.000000 10 H 2.156607 2.495941 2.428321 1.086986 0.000000 11 H 2.169769 3.060209 2.495941 1.084904 1.751138 12 C 2.536867 2.764601 3.456011 1.508311 2.130770 13 H 2.822466 2.617265 3.795181 2.196265 2.557615 14 C 3.611520 3.988180 4.500735 2.506189 3.171567 15 H 4.480872 4.694897 5.441045 3.486483 4.079855 16 H 3.935661 4.547314 4.675210 2.766363 3.467875 11 12 13 14 15 11 H 0.000000 12 C 2.137480 0.000000 13 H 3.072916 1.076812 0.000000 14 C 2.633485 1.315700 2.072431 0.000000 15 H 3.704479 2.091125 2.415676 1.073286 0.000000 16 H 2.445339 2.092426 3.042161 1.074575 1.824513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127524 2.189081 -0.986924 2 1 0 -0.379068 2.652903 -1.811652 3 1 0 1.185592 2.363910 -0.918807 4 6 0 -0.511335 1.445276 -0.109611 5 1 0 -1.571709 1.289337 -0.213596 6 6 0 0.127524 0.764823 1.075229 7 1 0 1.195659 0.954788 1.079681 8 1 0 -0.281705 1.181029 1.992204 9 6 0 -0.127524 -0.764823 1.075229 10 1 0 0.281705 -1.181029 1.992204 11 1 0 -1.195659 -0.954788 1.079681 12 6 0 0.511335 -1.445276 -0.109611 13 1 0 1.571709 -1.289337 -0.213596 14 6 0 -0.127524 -2.189081 -0.986924 15 1 0 0.379068 -2.652903 -1.811652 16 1 0 -1.185592 -2.363910 -0.918807 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7378695 2.1894076 1.7852220 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7561442173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.691666797 A.U. after 9 cycles Convg = 0.6944D-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 -0.000051736 -0.000063007 -0.000039507 2 1 -0.000004071 0.000025060 -0.000001345 3 1 0.000010221 0.000006406 0.000005141 4 6 0.000016968 -0.000029758 0.000022552 5 1 -0.000008267 0.000006568 0.000020175 6 6 0.000077345 0.000028902 0.000038320 7 1 0.000017624 0.000007016 -0.000058803 8 1 -0.000010907 0.000031123 0.000004764 9 6 -0.000077345 0.000026494 0.000040023 10 1 0.000010907 -0.000005883 0.000030931 11 1 -0.000017624 -0.000057779 -0.000012986 12 6 -0.000016968 0.000031181 -0.000020539 13 1 0.000008267 0.000016832 0.000012917 14 6 0.000051736 -0.000016245 -0.000072573 15 1 0.000004071 -0.000009622 0.000023179 16 1 -0.000010221 0.000002711 0.000007753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077345 RMS 0.000031911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064776 RMS 0.000021639 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= 9.20D-01 RLast= 2.96D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00178 0.00237 0.00274 0.01262 0.01658 Eigenvalues --- 0.02681 0.02681 0.02735 0.04005 0.04009 Eigenvalues --- 0.04602 0.05220 0.05339 0.09094 0.09661 Eigenvalues --- 0.12705 0.12834 0.15068 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16180 0.20963 0.21961 Eigenvalues --- 0.22000 0.22650 0.27487 0.27824 0.28519 Eigenvalues --- 0.36856 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37243 0.37604 Eigenvalues --- 0.53930 0.615541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.53822899D-07. Quartic linear search produced a step of -0.07620. Iteration 1 RMS(Cart)= 0.00237045 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03065 0.00001 0.00000 0.00003 0.00003 2.03068 R3 2.48631 -0.00006 0.00000 -0.00011 -0.00011 2.48620 R4 2.03488 0.00001 0.00000 0.00003 0.00003 2.03491 R5 2.85030 0.00001 0.00005 -0.00003 0.00002 2.85031 R6 2.05017 0.00004 -0.00001 0.00011 0.00010 2.05027 R7 2.05411 -0.00003 0.00000 -0.00006 -0.00006 2.05404 R8 2.93052 0.00003 -0.00002 0.00004 0.00002 2.93054 R9 2.05411 -0.00003 0.00000 -0.00006 -0.00006 2.05404 R10 2.05017 0.00004 -0.00001 0.00011 0.00010 2.05027 R11 2.85030 0.00001 0.00005 -0.00003 0.00002 2.85031 R12 2.03488 0.00001 0.00000 0.00003 0.00003 2.03491 R13 2.48631 -0.00006 0.00000 -0.00011 -0.00011 2.48620 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03065 0.00001 0.00000 0.00003 0.00003 2.03068 A1 2.02991 -0.00001 0.00004 -0.00015 -0.00011 2.02979 A2 2.12645 0.00000 -0.00001 0.00005 0.00003 2.12648 A3 2.12682 0.00001 -0.00002 0.00010 0.00008 2.12690 A4 2.08936 -0.00002 -0.00002 -0.00007 -0.00008 2.08928 A5 2.18117 0.00000 -0.00003 0.00007 0.00003 2.18121 A6 2.01265 0.00002 0.00005 0.00000 0.00005 2.01270 A7 1.91903 0.00004 0.00004 0.00052 0.00056 1.91959 A8 1.90760 -0.00001 -0.00005 -0.00016 -0.00021 1.90739 A9 1.95555 0.00000 0.00004 -0.00006 -0.00002 1.95553 A10 1.87565 0.00000 0.00003 -0.00019 -0.00016 1.87549 A11 1.91202 -0.00001 0.00000 0.00011 0.00010 1.91212 A12 1.89206 -0.00002 -0.00006 -0.00023 -0.00029 1.89177 A13 1.89206 -0.00002 -0.00006 -0.00023 -0.00029 1.89177 A14 1.91202 -0.00001 0.00000 0.00011 0.00010 1.91212 A15 1.95555 0.00000 0.00004 -0.00006 -0.00002 1.95553 A16 1.87565 0.00000 0.00003 -0.00019 -0.00016 1.87549 A17 1.90760 -0.00001 -0.00005 -0.00016 -0.00021 1.90739 A18 1.91903 0.00004 0.00004 0.00052 0.00056 1.91959 A19 2.01265 0.00002 0.00005 0.00000 0.00005 2.01270 A20 2.18117 0.00000 -0.00003 0.00007 0.00003 2.18121 A21 2.08936 -0.00002 -0.00002 -0.00007 -0.00008 2.08928 A22 2.12645 0.00000 -0.00001 0.00005 0.00003 2.12648 A23 2.12682 0.00001 -0.00002 0.00010 0.00008 2.12690 A24 2.02991 -0.00001 0.00004 -0.00015 -0.00011 2.02979 D1 0.00221 -0.00002 -0.00003 -0.00035 -0.00038 0.00182 D2 -3.13845 -0.00002 -0.00050 0.00016 -0.00034 -3.13879 D3 -3.13679 0.00001 0.00038 -0.00049 -0.00011 -3.13689 D4 0.00574 0.00000 -0.00009 0.00003 -0.00006 0.00568 D5 -0.02978 0.00000 0.00045 -0.00305 -0.00259 -0.03237 D6 2.02516 0.00001 0.00048 -0.00307 -0.00259 2.02257 D7 -2.16047 -0.00002 0.00040 -0.00351 -0.00311 -2.16357 D8 3.11272 -0.00001 0.00000 -0.00255 -0.00255 3.11017 D9 -1.11553 0.00001 0.00003 -0.00258 -0.00255 -1.11808 D10 0.98203 -0.00002 -0.00005 -0.00301 -0.00306 0.97897 D11 -3.05752 0.00003 0.00061 0.00055 0.00116 -3.05636 D12 -1.01561 0.00000 0.00061 0.00025 0.00085 -1.01476 D13 1.11908 0.00005 0.00069 0.00094 0.00163 1.12070 D14 1.09098 -0.00002 0.00053 -0.00014 0.00038 1.09136 D15 3.13288 -0.00004 0.00053 -0.00045 0.00008 3.13296 D16 -1.01561 0.00000 0.00061 0.00025 0.00085 -1.01476 D17 -0.95092 0.00000 0.00053 0.00016 0.00069 -0.95023 D18 1.09098 -0.00002 0.00053 -0.00014 0.00038 1.09136 D19 -3.05752 0.00003 0.00061 0.00055 0.00116 -3.05636 D20 0.98203 -0.00002 -0.00005 -0.00301 -0.00306 0.97897 D21 -2.16047 -0.00002 0.00040 -0.00351 -0.00311 -2.16357 D22 -1.11553 0.00001 0.00003 -0.00258 -0.00255 -1.11808 D23 2.02516 0.00001 0.00048 -0.00307 -0.00259 2.02257 D24 3.11272 -0.00001 0.00000 -0.00255 -0.00255 3.11017 D25 -0.02978 0.00000 0.00045 -0.00305 -0.00259 -0.03237 D26 -3.13845 -0.00002 -0.00050 0.00016 -0.00034 -3.13879 D27 0.00574 0.00000 -0.00009 0.00003 -0.00006 0.00568 D28 0.00221 -0.00002 -0.00003 -0.00035 -0.00038 0.00182 D29 -3.13679 0.00001 0.00038 -0.00049 -0.00011 -3.13689 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007429 0.001800 NO RMS Displacement 0.002371 0.001200 NO Predicted change in Energy=-2.613034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243708 0.250724 0.045400 2 1 0 -0.310978 0.168466 1.113412 3 1 0 0.661398 0.680518 -0.342933 4 6 0 -1.216935 -0.149618 -0.744199 5 1 0 -2.111014 -0.571557 -0.317411 6 6 0 -1.196162 -0.070827 -2.250316 7 1 0 -0.274739 0.394310 -2.584621 8 1 0 -1.222286 -1.076138 -2.662786 9 6 0 -2.408518 0.718727 -2.808615 10 1 0 -2.382394 0.664950 -3.893922 11 1 0 -3.329941 0.248495 -2.481515 12 6 0 -2.387745 2.164972 -2.380861 13 1 0 -1.493666 2.707997 -2.636406 14 6 0 -3.360972 2.775965 -1.740215 15 1 0 -3.293702 3.810316 -1.461765 16 1 0 -4.266078 2.266576 -1.464446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074590 1.824460 0.000000 4 C 1.315641 2.091089 2.092433 0.000000 5 H 2.072344 2.415578 3.042139 1.076827 0.000000 6 C 2.506168 3.486471 2.766434 1.508320 2.196316 7 H 2.634121 3.705100 2.446106 2.137931 3.073279 8 H 3.170561 4.079117 3.466385 2.130598 2.558363 9 C 3.612594 4.481602 3.937694 2.536870 2.821248 10 H 4.501535 5.441567 4.677011 3.455803 3.793946 11 H 3.988752 4.695108 4.548732 2.764337 2.615648 12 C 3.761381 4.528680 3.956517 3.067049 3.438458 13 H 3.846124 4.680716 3.743660 3.438458 4.063783 14 C 4.391196 4.923891 4.745815 3.761381 3.846124 15 H 4.923891 5.365748 5.166259 4.528680 4.680716 16 H 4.745815 5.166259 5.296546 3.956517 3.743660 6 7 8 9 10 6 C 0.000000 7 H 1.084958 0.000000 8 H 1.086952 1.751050 0.000000 9 C 1.550775 2.169893 2.156375 0.000000 10 H 2.156375 2.495942 2.427536 1.086952 0.000000 11 H 2.169893 3.060418 2.495942 1.084958 1.751050 12 C 2.536870 2.764337 3.455803 1.508320 2.130598 13 H 2.821248 2.615648 3.793946 2.196316 2.558363 14 C 3.612594 3.988752 4.501535 2.506168 3.170561 15 H 4.481602 4.695108 5.441567 3.486471 4.079117 16 H 3.937694 4.548732 4.677011 2.766434 3.466385 11 12 13 14 15 11 H 0.000000 12 C 2.137931 0.000000 13 H 3.073279 1.076827 0.000000 14 C 2.634121 1.315641 2.072344 0.000000 15 H 3.705100 2.091089 2.415578 1.073285 0.000000 16 H 2.446106 2.092433 3.042139 1.074590 1.824460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128774 2.191818 -0.985773 2 1 0 -0.377651 2.656161 -1.810309 3 1 0 1.186657 2.367529 -0.916842 4 6 0 -0.509936 1.446258 -0.109930 5 1 0 -1.570143 1.289664 -0.214794 6 6 0 0.128774 0.764619 1.074320 7 1 0 1.197251 0.952959 1.078731 8 1 0 -0.279547 1.181138 1.991517 9 6 0 -0.128774 -0.764619 1.074320 10 1 0 0.279547 -1.181138 1.991517 11 1 0 -1.197251 -0.952959 1.078731 12 6 0 0.509936 -1.446258 -0.109930 13 1 0 1.570143 -1.289664 -0.214794 14 6 0 -0.128774 -2.191818 -0.985773 15 1 0 0.377651 -2.656161 -1.810309 16 1 0 -1.186657 -2.367529 -0.916842 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7465715 2.1856920 1.7834901 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7312860557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.691667002 A.U. after 8 cycles Convg = 0.5483D-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 0.000017610 0.000001445 0.000018366 2 1 0.000000309 -0.000001185 0.000000585 3 1 -0.000004232 0.000008983 -0.000000236 4 6 0.000000477 -0.000002804 -0.000018357 5 1 -0.000003681 0.000009570 -0.000003054 6 6 0.000002146 -0.000029579 0.000016476 7 1 -0.000014411 0.000005081 0.000004741 8 1 -0.000003902 -0.000006884 -0.000007651 9 6 -0.000002146 0.000025393 -0.000022395 10 1 0.000003902 -0.000004919 -0.000009041 11 1 0.000014411 0.000002776 0.000006371 12 6 -0.000000477 -0.000016372 -0.000008762 13 1 0.000003681 -0.000006070 0.000008005 14 6 -0.000017610 0.000016834 0.000007485 15 1 -0.000000309 0.000000947 -0.000000922 16 1 0.000004232 -0.000003217 0.000008390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029579 RMS 0.000010680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024170 RMS 0.000007096 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 7.86D-01 RLast= 1.00D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00173 0.00237 0.00304 0.01262 0.01674 Eigenvalues --- 0.02681 0.02681 0.02793 0.04005 0.04342 Eigenvalues --- 0.04880 0.05217 0.05340 0.09093 0.09108 Eigenvalues --- 0.12705 0.12793 0.14946 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16220 0.20998 0.21961 Eigenvalues --- 0.22000 0.22417 0.26853 0.27597 0.28519 Eigenvalues --- 0.36830 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37351 0.37935 Eigenvalues --- 0.53930 0.624141000.000001000.000001000.00000 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=-2.17352709D-08. Quartic linear search produced a step of -0.17627. Iteration 1 RMS(Cart)= 0.00051445 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02822 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48620 0.00002 0.00002 0.00000 0.00002 2.48622 R4 2.03491 0.00000 -0.00001 0.00000 0.00000 2.03490 R5 2.85031 0.00000 0.00000 0.00000 0.00000 2.85031 R6 2.05027 -0.00001 -0.00002 0.00000 -0.00002 2.05025 R7 2.05404 0.00001 0.00001 0.00000 0.00002 2.05406 R8 2.93054 0.00001 0.00000 0.00004 0.00004 2.93058 R9 2.05404 0.00001 0.00001 0.00000 0.00002 2.05406 R10 2.05027 -0.00001 -0.00002 0.00000 -0.00002 2.05025 R11 2.85031 0.00000 0.00000 0.00000 0.00000 2.85031 R12 2.03491 0.00000 -0.00001 0.00000 0.00000 2.03490 R13 2.48620 0.00002 0.00002 0.00000 0.00002 2.48622 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02822 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.02979 0.00000 0.00002 -0.00001 0.00001 2.02981 A2 2.12648 0.00000 -0.00001 0.00000 0.00000 2.12648 A3 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A4 2.08928 0.00000 0.00001 -0.00003 -0.00001 2.08926 A5 2.18121 0.00001 -0.00001 0.00004 0.00003 2.18124 A6 2.01270 -0.00001 -0.00001 -0.00001 -0.00002 2.01269 A7 1.91959 0.00000 -0.00010 0.00007 -0.00003 1.91956 A8 1.90739 0.00001 0.00004 0.00007 0.00011 1.90750 A9 1.95553 0.00000 0.00000 -0.00003 -0.00002 1.95551 A10 1.87549 0.00000 0.00003 0.00002 0.00005 1.87554 A11 1.91212 -0.00001 -0.00002 -0.00009 -0.00011 1.91201 A12 1.89177 0.00000 0.00005 -0.00005 0.00000 1.89177 A13 1.89177 0.00000 0.00005 -0.00005 0.00000 1.89177 A14 1.91212 -0.00001 -0.00002 -0.00009 -0.00011 1.91201 A15 1.95553 0.00000 0.00000 -0.00003 -0.00002 1.95551 A16 1.87549 0.00000 0.00003 0.00002 0.00005 1.87554 A17 1.90739 0.00001 0.00004 0.00007 0.00011 1.90750 A18 1.91959 0.00000 -0.00010 0.00007 -0.00003 1.91956 A19 2.01270 -0.00001 -0.00001 -0.00001 -0.00002 2.01269 A20 2.18121 0.00001 -0.00001 0.00004 0.00003 2.18124 A21 2.08928 0.00000 0.00001 -0.00003 -0.00001 2.08926 A22 2.12648 0.00000 -0.00001 0.00000 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A24 2.02979 0.00000 0.00002 -0.00001 0.00001 2.02981 D1 0.00182 0.00000 0.00007 0.00007 0.00013 0.00195 D2 -3.13879 0.00000 0.00006 -0.00012 -0.00006 -3.13885 D3 -3.13689 0.00001 0.00002 0.00025 0.00027 -3.13663 D4 0.00568 0.00001 0.00001 0.00007 0.00008 0.00576 D5 -0.03237 0.00000 0.00046 -0.00014 0.00031 -0.03206 D6 2.02257 0.00001 0.00046 -0.00003 0.00043 2.02299 D7 -2.16357 0.00001 0.00055 -0.00006 0.00049 -2.16308 D8 3.11017 -0.00001 0.00045 -0.00032 0.00013 3.11030 D9 -1.11808 0.00000 0.00045 -0.00021 0.00024 -1.11784 D10 0.97897 0.00000 0.00054 -0.00024 0.00030 0.97927 D11 -3.05636 -0.00001 -0.00020 -0.00035 -0.00056 -3.05692 D12 -1.01476 -0.00001 -0.00015 -0.00040 -0.00055 -1.01531 D13 1.12070 -0.00001 -0.00029 -0.00040 -0.00068 1.12002 D14 1.09136 0.00000 -0.00007 -0.00036 -0.00042 1.09094 D15 3.13296 0.00000 -0.00001 -0.00040 -0.00042 3.13254 D16 -1.01476 -0.00001 -0.00015 -0.00040 -0.00055 -1.01531 D17 -0.95023 0.00000 -0.00012 -0.00031 -0.00043 -0.95066 D18 1.09136 0.00000 -0.00007 -0.00036 -0.00042 1.09094 D19 -3.05636 -0.00001 -0.00020 -0.00035 -0.00056 -3.05692 D20 0.97897 0.00000 0.00054 -0.00024 0.00030 0.97927 D21 -2.16357 0.00001 0.00055 -0.00006 0.00049 -2.16308 D22 -1.11808 0.00000 0.00045 -0.00021 0.00024 -1.11784 D23 2.02257 0.00001 0.00046 -0.00003 0.00043 2.02299 D24 3.11017 -0.00001 0.00045 -0.00032 0.00013 3.11030 D25 -0.03237 0.00000 0.00046 -0.00014 0.00031 -0.03206 D26 -3.13879 0.00000 0.00006 -0.00012 -0.00006 -3.13885 D27 0.00568 0.00001 0.00001 0.00007 0.00008 0.00576 D28 0.00182 0.00000 0.00007 0.00007 0.00013 0.00195 D29 -3.13689 0.00001 0.00002 0.00025 0.00027 -3.13663 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001558 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-2.070613D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3156 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.085 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.085 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3156 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2985 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8386 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8627 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7068 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9739 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3193 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9847 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2855 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0439 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4576 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5564 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3903 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3903 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.5564 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0439 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4576 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2855 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9847 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3193 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9739 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7068 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8386 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8627 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2985 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1044 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.8392 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.7308 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.3257 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -1.8548 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 115.8846 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -123.9636 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 178.1995 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -64.0611 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 56.0906 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -175.1164 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.1415 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 64.2115 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.5305 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.5055 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1415 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -54.4444 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.5305 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.1164 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.0906 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.9636 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -64.0611 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 115.8846 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 178.1995 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -1.8548 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.8392 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.3257 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1044 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.7308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243708 0.250724 0.045400 2 1 0 -0.310978 0.168466 1.113412 3 1 0 0.661398 0.680518 -0.342933 4 6 0 -1.216935 -0.149618 -0.744199 5 1 0 -2.111014 -0.571557 -0.317411 6 6 0 -1.196162 -0.070827 -2.250316 7 1 0 -0.274739 0.394310 -2.584621 8 1 0 -1.222286 -1.076138 -2.662786 9 6 0 -2.408518 0.718727 -2.808615 10 1 0 -2.382394 0.664950 -3.893922 11 1 0 -3.329941 0.248495 -2.481515 12 6 0 -2.387745 2.164972 -2.380861 13 1 0 -1.493666 2.707997 -2.636406 14 6 0 -3.360972 2.775965 -1.740215 15 1 0 -3.293702 3.810316 -1.461765 16 1 0 -4.266078 2.266576 -1.464446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074590 1.824460 0.000000 4 C 1.315641 2.091089 2.092433 0.000000 5 H 2.072344 2.415578 3.042139 1.076827 0.000000 6 C 2.506168 3.486471 2.766434 1.508320 2.196316 7 H 2.634121 3.705100 2.446106 2.137931 3.073279 8 H 3.170561 4.079117 3.466385 2.130598 2.558363 9 C 3.612594 4.481602 3.937694 2.536870 2.821248 10 H 4.501535 5.441567 4.677011 3.455803 3.793946 11 H 3.988752 4.695108 4.548732 2.764337 2.615648 12 C 3.761381 4.528680 3.956517 3.067049 3.438458 13 H 3.846124 4.680716 3.743660 3.438458 4.063783 14 C 4.391196 4.923891 4.745815 3.761381 3.846124 15 H 4.923891 5.365748 5.166259 4.528680 4.680716 16 H 4.745815 5.166259 5.296546 3.956517 3.743660 6 7 8 9 10 6 C 0.000000 7 H 1.084958 0.000000 8 H 1.086952 1.751050 0.000000 9 C 1.550775 2.169893 2.156375 0.000000 10 H 2.156375 2.495942 2.427536 1.086952 0.000000 11 H 2.169893 3.060418 2.495942 1.084958 1.751050 12 C 2.536870 2.764337 3.455803 1.508320 2.130598 13 H 2.821248 2.615648 3.793946 2.196316 2.558363 14 C 3.612594 3.988752 4.501535 2.506168 3.170561 15 H 4.481602 4.695108 5.441567 3.486471 4.079117 16 H 3.937694 4.548732 4.677011 2.766434 3.466385 11 12 13 14 15 11 H 0.000000 12 C 2.137931 0.000000 13 H 3.073279 1.076827 0.000000 14 C 2.634121 1.315641 2.072344 0.000000 15 H 3.705100 2.091089 2.415578 1.073285 0.000000 16 H 2.446106 2.092433 3.042139 1.074590 1.824460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128774 2.191818 -0.985773 2 1 0 -0.377651 2.656161 -1.810309 3 1 0 1.186657 2.367529 -0.916842 4 6 0 -0.509936 1.446258 -0.109930 5 1 0 -1.570143 1.289664 -0.214794 6 6 0 0.128774 0.764619 1.074320 7 1 0 1.197251 0.952959 1.078731 8 1 0 -0.279547 1.181138 1.991517 9 6 0 -0.128774 -0.764619 1.074320 10 1 0 0.279547 -1.181138 1.991517 11 1 0 -1.197251 -0.952959 1.078731 12 6 0 0.509936 -1.446258 -0.109930 13 1 0 1.570143 -1.289664 -0.214794 14 6 0 -0.128774 -2.191818 -0.985773 15 1 0 0.377651 -2.656161 -1.810309 16 1 0 -1.186657 -2.367529 -0.916842 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7465715 2.1856920 1.7834901 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97733 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63625 -0.60000 Alpha occ. eigenvalues -- -0.59899 -0.55353 -0.52381 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36012 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19677 0.28443 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33117 0.35712 0.36480 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38903 0.44020 0.50068 0.52802 Alpha virt. eigenvalues -- 0.59280 0.61878 0.84681 0.90492 0.93238 Alpha virt. eigenvalues -- 0.94762 0.94783 1.01702 1.02380 1.05187 Alpha virt. eigenvalues -- 1.08795 1.09195 1.12182 1.12278 1.14996 Alpha virt. eigenvalues -- 1.19763 1.23014 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35058 1.37255 1.40326 1.40431 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48694 1.62142 1.62823 1.65853 Alpha virt. eigenvalues -- 1.72966 1.76959 1.97850 2.18666 2.25568 Alpha virt. eigenvalues -- 2.49054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187662 0.396374 0.399981 0.549008 -0.040203 -0.078353 2 H 0.396374 0.467190 -0.021818 -0.051147 -0.002165 0.002631 3 H 0.399981 -0.021818 0.472000 -0.055069 0.002328 -0.001965 4 C 0.549008 -0.051147 -0.055069 5.266742 0.398152 0.267072 5 H -0.040203 -0.002165 0.002328 0.398152 0.461012 -0.041259 6 C -0.078353 0.002631 -0.001965 0.267072 -0.041259 5.458647 7 H 0.001955 0.000056 0.002358 -0.050519 0.002267 0.391226 8 H 0.000531 -0.000064 0.000080 -0.048830 -0.000152 0.387695 9 C 0.000850 -0.000071 0.000001 -0.090296 -0.000406 0.248417 10 H -0.000049 0.000001 0.000000 0.003923 -0.000024 -0.045029 11 H 0.000081 0.000001 0.000004 -0.001260 0.001947 -0.041188 12 C 0.000695 0.000006 0.000027 0.001776 0.000186 -0.090296 13 H 0.000059 0.000001 0.000028 0.000186 0.000019 -0.000406 14 C -0.000064 0.000004 0.000000 0.000695 0.000059 0.000850 15 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 16 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 7 8 9 10 11 12 1 C 0.001955 0.000531 0.000850 -0.000049 0.000081 0.000695 2 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 3 H 0.002358 0.000080 0.000001 0.000000 0.000004 0.000027 4 C -0.050519 -0.048830 -0.090296 0.003923 -0.001260 0.001776 5 H 0.002267 -0.000152 -0.000406 -0.000024 0.001947 0.000186 6 C 0.391226 0.387695 0.248417 -0.045029 -0.041188 -0.090296 7 H 0.500987 -0.023228 -0.041188 -0.001291 0.002907 -0.001260 8 H -0.023228 0.503835 -0.045029 -0.001412 -0.001291 0.003923 9 C -0.041188 -0.045029 5.458647 0.387695 0.391226 0.267072 10 H -0.001291 -0.001412 0.387695 0.503835 -0.023228 -0.048830 11 H 0.002907 -0.001291 0.391226 -0.023228 0.500987 -0.050519 12 C -0.001260 0.003923 0.267072 -0.048830 -0.050519 5.266742 13 H 0.001947 -0.000024 -0.041259 -0.000152 0.002267 0.398152 14 C 0.000081 -0.000049 -0.078353 0.000531 0.001955 0.549008 15 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051147 16 H 0.000004 0.000000 -0.001965 0.000080 0.002358 -0.055069 13 14 15 16 1 C 0.000059 -0.000064 0.000004 0.000000 2 H 0.000001 0.000004 0.000000 0.000000 3 H 0.000028 0.000000 0.000000 0.000000 4 C 0.000186 0.000695 0.000006 0.000027 5 H 0.000019 0.000059 0.000001 0.000028 6 C -0.000406 0.000850 -0.000071 0.000001 7 H 0.001947 0.000081 0.000001 0.000004 8 H -0.000024 -0.000049 0.000001 0.000000 9 C -0.041259 -0.078353 0.002631 -0.001965 10 H -0.000152 0.000531 -0.000064 0.000080 11 H 0.002267 0.001955 0.000056 0.002358 12 C 0.398152 0.549008 -0.051147 -0.055069 13 H 0.461012 -0.040203 -0.002165 0.002328 14 C -0.040203 5.187662 0.396374 0.399981 15 H -0.002165 0.396374 0.467190 -0.021818 16 H 0.002328 0.399981 -0.021818 0.472000 Mulliken atomic charges: 1 1 C -0.418531 2 H 0.209002 3 H 0.202045 4 C -0.190467 5 H 0.218211 6 C -0.457973 7 H 0.213698 8 H 0.224014 9 C -0.457973 10 H 0.224014 11 H 0.213698 12 C -0.190467 13 H 0.218211 14 C -0.418531 15 H 0.209002 16 H 0.202045 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007484 2 H 0.000000 3 H 0.000000 4 C 0.027744 5 H 0.000000 6 C -0.020260 7 H 0.000000 8 H 0.000000 9 C -0.020260 10 H 0.000000 11 H 0.000000 12 C 0.027744 13 H 0.000000 14 C -0.007484 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.9548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3808 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4072 YY= -41.6916 ZZ= -38.3933 XY= 0.7707 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4235 YY= -2.8609 ZZ= 0.4374 XY= 0.7707 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2436 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8910 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1997 XYZ= 0.5203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7576 YYYY= -710.8808 ZZZZ= -250.2205 XXXY= 10.9620 XXXZ= 0.0000 YYYX= 18.3781 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.4243 XXZZ= -59.5004 YYZZ= -136.8543 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6685 N-N= 2.187312860557D+02 E-N=-9.757136438337D+02 KE= 2.312793847547D+02 Symmetry A KE= 1.166991076566D+02 Symmetry B KE= 1.145802770981D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,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=1.07328493 B2=1.07458977 B3=1.31564091 B4=1.07682729 B5=1.50832004 B6=1.08495788 B7=1.0869518 B8=1.55077466 B9=1.0869518 B10=1.08495788 B11=1.50832004 B12=1.07682729 B13=1.31564091 B14=1.07328493 B15=1.07458977 A1=116.29852289 A2=121.86267341 A3=119.70677544 A4=124.97390385 A5=109.98466828 A6=109.2854785 A7=112.04388753 A8=108.3903455 A9=109.55640681 A10=112.04388753 A11=115.31929882 A12=124.97390385 A13=121.83861281 A14=121.86267341 D1=179.84377817 D2=-179.73078283 D3=0.32567117 D4=-1.85475332 D5=115.88464084 D6=-123.96361125 D7=-175.11643954 D8=-58.14148113 D9=64.21152961 D10=56.09063405 D11=-123.96361125 D12=-179.83918627 D13=0.32567117 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.2437078941,0.2507241 308,0.0454003254|H,-0.3109779893,0.1684660271,1.1134119728|H,0.6613983 518,0.6805180435,-0.3429333627|C,-1.2169346159,-0.1496183362,-0.744198 726|H,-2.1110136572,-0.5715570606,-0.3174114216|C,-1.1961618205,-0.070 8273924,-2.2503161946|H,-0.2747386123,0.3943101264,-2.5846213823|H,-1. 2222859836,-1.0761382923,-2.6627864806|C,-2.4085181685,0.7187269688,-2 .8086154375|H,-2.3823940055,0.664949887,-3.8939217389|H,-3.3299413767, 0.2484951756,-2.4815146417|C,-2.3877453732,2.1649717837,-2.3808610955| H,-1.4936663318,2.7079969546,-2.636406305|C,-3.3609720949,2.7759654197 ,-1.740214914|H,-3.2937019997,3.8103158252,-1.4617647156|H,-4.26607834 08,2.2665762698,-1.4644458899||Version=IA32W-G03RevE.01|State=1-A|HF=- 231.691667|RMSD=5.483e-009|RMSF=1.068e-005|Thermal=0.|Dipole=0.,-0.086 4932,-0.1223198|PG=C02 [X(C6H10)]||@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 11:50:56 2011.