Entering Link 1 = C:\G03W\l1.exe PID= 3904. 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 16-Feb-2009 ****************************************** %chk=anti_15hexadieneinput.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------- # opt freq 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 C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 1 B6 6 A5 5 D4 0 H 1 B7 6 A6 5 D5 0 H 2 B8 1 A7 6 D6 0 H 2 B9 1 A8 6 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 1 A12 6 D11 0 H 5 B14 1 A13 6 D12 0 H 6 B15 5 A14 1 D13 0 Variables: B1 1.54 B2 1.54 B3 1.3552 B4 2.50902 B5 1.3552 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 B14 1.07 B15 1.07 A1 109.47122 A2 120. A3 107.13458 A4 32.11052 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 120. A12 152.11052 A13 87.88948 A14 120. D1 -90. D2 150.6927 D3 99.39062 D4 30. D5 150. D6 -60. D7 60. D8 90. D9 180. D10 0. D11 0. D12 -180. D13 -180. 5 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(2,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(5,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A18 A(12,4,13) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,10) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 180.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -60.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 60.0 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,6,16) 90.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 30.0 estimate D2E/DX2 ! ! D13 D(7,1,6,16) -150.0 estimate D2E/DX2 ! ! D14 D(8,1,6,5) 150.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -30.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -90.0 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 90.0 estimate D2E/DX2 ! ! D18 D(9,2,3,4) 150.0 estimate D2E/DX2 ! ! D19 D(9,2,3,11) -30.0 estimate D2E/DX2 ! ! D20 D(10,2,3,4) 30.0 estimate D2E/DX2 ! ! D21 D(10,2,3,11) -150.0 estimate D2E/DX2 ! ! D22 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D24 D(11,3,4,12) 0.0 estimate D2E/DX2 ! ! D25 D(11,3,4,13) 180.0 estimate D2E/DX2 ! ! D26 D(14,5,6,1) 180.0 estimate D2E/DX2 ! ! D27 D(14,5,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 0.0 estimate D2E/DX2 ! ! D29 D(15,5,6,16) 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 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.090773 -1.173638 2.279200 5 6 0 -2.090773 -1.173638 -0.739200 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 0.504403 -0.873651 -0.356667 8 1 0 0.504403 0.873651 -0.356667 9 1 0 -0.504403 0.873651 1.896667 10 1 0 -0.504403 -0.873651 1.896667 11 1 0 1.956329 0.926647 2.231667 12 1 0 3.099579 -1.173638 2.635867 13 1 0 1.586370 -2.100285 2.100867 14 1 0 -3.099579 -1.173638 -1.095867 15 1 0 -1.586370 -2.100285 -0.560867 16 1 0 -1.956329 0.926647 -0.691667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.308098 2.509019 1.355200 0.000000 5 C 2.509019 3.308098 4.661157 5.157138 0.000000 6 C 1.540000 2.514809 3.875582 4.661157 1.355200 7 H 1.070000 2.148263 2.732978 3.091012 2.640315 8 H 1.070000 2.148263 2.732978 3.695370 3.327561 9 H 2.148263 1.070000 2.148263 3.327561 3.695370 10 H 2.148263 1.070000 2.148263 2.640315 3.091012 11 H 3.109057 2.272510 1.070000 2.105120 5.442084 12 H 4.234691 3.490808 2.105120 1.070000 6.191190 13 H 3.367701 2.691159 2.105120 1.070000 4.737725 14 H 3.490808 4.234691 5.657834 6.191190 1.070000 15 H 2.691159 3.367701 4.525095 4.737725 1.070000 16 H 2.272510 3.109057 4.473243 5.442084 2.105120 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 2.148263 1.747303 0.000000 9 H 2.732978 3.024610 2.468846 0.000000 10 H 2.732978 2.468846 3.024610 1.747303 0.000000 11 H 4.473243 3.471114 2.968226 2.483995 3.067328 12 H 5.657834 3.972428 4.458877 4.210284 3.691218 13 H 4.525095 2.952076 4.006797 3.641061 2.432624 14 H 2.105120 3.691218 4.210284 4.458877 3.972428 15 H 2.105120 2.432624 3.641061 4.006797 2.952076 16 H 1.070000 3.067328 2.483995 2.968226 3.471114 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 3.052261 1.853294 0.000000 14 H 6.406706 7.235703 5.747687 0.000000 15 H 5.432428 5.747687 4.141390 1.853294 0.000000 16 H 4.884134 6.406706 5.432428 2.425200 3.052261 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 0.725963 -0.256667 -0.408222 2 6 0 -0.725963 0.256667 -0.408222 3 6 0 -0.725963 1.796667 -0.408222 4 6 0 -0.725963 2.474267 0.765416 5 6 0 0.725963 -2.474267 0.765416 6 6 0 0.725963 -1.796667 -0.408222 7 1 0 1.230366 0.100000 0.465430 8 1 0 1.230366 0.100000 -1.281873 9 1 0 -1.230366 -0.100000 -1.281873 10 1 0 -1.230366 -0.100000 0.465430 11 1 0 -0.725963 2.331667 -1.334869 12 1 0 -0.725963 3.544267 0.765416 13 1 0 -0.725963 1.939267 1.692063 14 1 0 0.725963 -3.544267 0.765416 15 1 0 0.725963 -1.939267 1.692063 16 1 0 0.725963 -2.331667 -1.334869 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446143 1.5936742 1.4954342 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 214.4362347461 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) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (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) = -231.682884864 A.U. after 12 cycles Convg = 0.1448D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17709 -11.17682 -11.16494 -11.16472 -11.16031 Alpha occ. eigenvalues -- -11.16031 -1.09434 -1.04064 -0.96685 -0.86299 Alpha occ. eigenvalues -- -0.76074 -0.75498 -0.65954 -0.64316 -0.58841 Alpha occ. eigenvalues -- -0.58322 -0.54033 -0.52932 -0.51487 -0.48632 Alpha occ. eigenvalues -- -0.45904 -0.36301 -0.34214 Alpha virt. eigenvalues -- 0.16938 0.18966 0.27633 0.29467 0.29821 Alpha virt. eigenvalues -- 0.32845 0.34702 0.35169 0.37014 0.37669 Alpha virt. eigenvalues -- 0.38431 0.39050 0.44194 0.50029 0.51956 Alpha virt. eigenvalues -- 0.55806 0.57889 0.85449 0.90513 0.93624 Alpha virt. eigenvalues -- 0.94534 0.98629 0.98914 1.01209 1.04162 Alpha virt. eigenvalues -- 1.08105 1.09102 1.09671 1.10273 1.12697 Alpha virt. eigenvalues -- 1.18314 1.22957 1.27074 1.30699 1.34579 Alpha virt. eigenvalues -- 1.34972 1.37236 1.38949 1.40036 1.40290 Alpha virt. eigenvalues -- 1.45067 1.46451 1.62895 1.64315 1.74896 Alpha virt. eigenvalues -- 1.75298 1.83262 1.98743 2.16933 2.25778 Alpha virt. eigenvalues -- 2.52063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.465607 0.228290 -0.089798 -0.000082 -0.089702 0.272101 2 C 0.228290 5.465607 0.272101 -0.089702 -0.000082 -0.089798 3 C -0.089798 0.272101 5.308190 0.526405 -0.000032 0.005610 4 C -0.000082 -0.089702 0.526405 5.223073 -0.000003 -0.000032 5 C -0.089702 -0.000082 -0.000032 -0.000003 5.223073 0.526405 6 C 0.272101 -0.089798 0.005610 -0.000032 0.526405 5.308190 7 H 0.391887 -0.045111 -0.000672 0.002427 -0.000172 -0.043478 8 H 0.386533 -0.046543 0.000140 0.000384 0.002638 -0.042695 9 H -0.046543 0.386533 -0.042695 0.002638 0.000384 0.000140 10 H -0.045111 0.391887 -0.043478 -0.000172 0.002427 -0.000672 11 H 0.001050 -0.030577 0.399335 -0.039494 0.000000 -0.000047 12 H -0.000052 0.002488 -0.050294 0.394232 0.000000 0.000001 13 H 0.000286 -0.001864 -0.054391 0.400249 0.000000 -0.000012 14 H 0.002488 -0.000052 0.000001 0.000000 0.394232 -0.050294 15 H -0.001864 0.000286 -0.000012 0.000000 0.400249 -0.054391 16 H -0.030577 0.001050 -0.000047 0.000000 -0.039494 0.399335 7 8 9 10 11 12 1 C 0.391887 0.386533 -0.046543 -0.045111 0.001050 -0.000052 2 C -0.045111 -0.046543 0.386533 0.391887 -0.030577 0.002488 3 C -0.000672 0.000140 -0.042695 -0.043478 0.399335 -0.050294 4 C 0.002427 0.000384 0.002638 -0.000172 -0.039494 0.394232 5 C -0.000172 0.002638 0.000384 0.002427 0.000000 0.000000 6 C -0.043478 -0.042695 0.000140 -0.000672 -0.000047 0.000001 7 H 0.477211 -0.021040 0.003062 -0.000947 0.000086 -0.000018 8 H -0.021040 0.498327 -0.000972 0.003062 0.000375 -0.000002 9 H 0.003062 -0.000972 0.498327 -0.021040 -0.001220 -0.000053 10 H -0.000947 0.003062 -0.021040 0.477211 0.001545 0.000048 11 H 0.000086 0.000375 -0.001220 0.001545 0.445118 -0.001327 12 H -0.000018 -0.000002 -0.000053 0.000048 -0.001327 0.462834 13 H 0.000377 0.000007 0.000056 0.001525 0.001986 -0.018955 14 H 0.000048 -0.000053 -0.000002 -0.000018 0.000000 0.000000 15 H 0.001525 0.000056 0.000007 0.000377 0.000000 0.000000 16 H 0.001545 -0.001220 0.000375 0.000086 0.000001 0.000000 13 14 15 16 1 C 0.000286 0.002488 -0.001864 -0.030577 2 C -0.001864 -0.000052 0.000286 0.001050 3 C -0.054391 0.000001 -0.000012 -0.000047 4 C 0.400249 0.000000 0.000000 0.000000 5 C 0.000000 0.394232 0.400249 -0.039494 6 C -0.000012 -0.050294 -0.054391 0.399335 7 H 0.000377 0.000048 0.001525 0.001545 8 H 0.000007 -0.000053 0.000056 -0.001220 9 H 0.000056 -0.000002 0.000007 0.000375 10 H 0.001525 -0.000018 0.000377 0.000086 11 H 0.001986 0.000000 0.000000 0.000001 12 H -0.018955 0.000000 0.000000 0.000000 13 H 0.464464 0.000000 0.000011 0.000000 14 H 0.000000 0.462834 -0.018955 -0.001327 15 H 0.000011 -0.018955 0.464464 0.001986 16 H 0.000000 -0.001327 0.001986 0.445118 Mulliken atomic charges: 1 1 C -0.444512 2 C -0.444512 3 C -0.230364 4 C -0.419924 5 C -0.419924 6 C -0.230364 7 H 0.233269 8 H 0.221002 9 H 0.221002 10 H 0.233269 11 H 0.223168 12 H 0.211098 13 H 0.206262 14 H 0.211098 15 H 0.206262 16 H 0.223168 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009759 2 C 0.009759 3 C -0.007196 4 C -0.002563 5 C -0.002563 6 C -0.007196 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 836.7638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3465 Tot= 0.3465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9963 YY= -38.2037 ZZ= -35.8416 XY= 0.5390 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9824 YY= 0.8101 ZZ= 3.1723 XY= 0.5390 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1214 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3271 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8065 XYZ= 0.6306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.9133 YYYY= -760.3307 ZZZZ= -145.8787 XXXY= 149.3619 XXXZ= 0.0000 YYYX= 119.4113 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -190.4655 XXZZ= -55.4244 YYZZ= -153.2741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 39.5911 N-N= 2.144362347461D+02 E-N=-9.669756340898D+02 KE= 2.311256365654D+02 Symmetry A KE= 1.168522171656D+02 Symmetry B KE= 1.142734193998D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030652491 0.007127149 -0.000608369 2 6 0.030652491 0.007127149 0.000608369 3 6 0.004718500 -0.052818600 0.008048512 4 6 -0.019296263 0.050660590 -0.007107731 5 6 0.019296263 0.050660590 0.007107731 6 6 -0.004718500 -0.052818600 -0.008048512 7 1 0.005025014 -0.005838425 -0.002991119 8 1 0.007459054 0.006710786 -0.003900136 9 1 -0.007459054 0.006710786 0.003900136 10 1 -0.005025014 -0.005838425 0.002991119 11 1 -0.000915793 0.004036938 -0.001563417 12 1 0.002299528 -0.005453434 -0.000368887 13 1 0.002271579 -0.004425005 0.002079247 14 1 -0.002299528 -0.005453434 0.000368887 15 1 -0.002271579 -0.004425005 -0.002079247 16 1 0.000915793 0.004036938 0.001563417 ------------------------------------------------------------------- Cartesian Forces: Max 0.052818600 RMS 0.017229971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043159446 RMS 0.008740241 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=-1.33308130D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995719 RMS(Int)= 0.00213705 Iteration 2 RMS(Cart)= 0.00278571 RMS(Int)= 0.00013190 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00013187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00859 0.00000 0.02877 0.02877 2.93894 R2 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R3 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R4 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R5 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R6 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R7 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R8 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R9 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R10 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R11 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R12 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R13 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R14 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R15 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 A1 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A2 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A3 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A4 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A5 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A6 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A7 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A8 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A9 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A10 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A11 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A12 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A13 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A14 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A15 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A16 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A17 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A18 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A19 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A20 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A21 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A22 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A23 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A24 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 D1 3.14159 -0.00029 0.00000 0.00363 0.00371 -3.13788 D2 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D3 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D4 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D5 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D6 -1.04720 -0.00234 0.00000 -0.02610 -0.02604 -1.07323 D7 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D8 1.04720 0.00299 0.00000 0.04508 0.04494 1.09214 D9 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D10 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D11 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D12 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D13 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D14 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D15 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D16 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D17 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D18 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D19 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D20 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D21 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D22 3.14159 -0.00142 0.00000 -0.04156 -0.04177 3.09982 D23 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D24 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D25 3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 D26 3.14159 -0.00142 0.00000 -0.04156 -0.04177 3.09982 D27 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D28 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D29 3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 Item Value Threshold Converged? Maximum Force 0.043159 0.000450 NO RMS Force 0.008740 0.000300 NO Maximum Displacement 0.242484 0.001800 NO RMS Displacement 0.069047 0.001200 NO Predicted change in Energy=-7.146765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022009 -0.032389 -0.007300 2 6 0 0.022009 -0.032389 1.547300 3 6 0 1.454899 -0.029757 2.061583 4 6 0 2.123765 -1.128653 2.328610 5 6 0 -2.123765 -1.128653 -0.788610 6 6 0 -1.454899 -0.029757 -0.521583 7 1 0 0.489596 -0.909754 -0.377972 8 1 0 0.500728 0.844444 -0.372323 9 1 0 -0.500728 0.844444 1.912323 10 1 0 -0.489596 -0.909754 1.917972 11 1 0 1.936180 0.923322 2.176288 12 1 0 3.145528 -1.095783 2.653931 13 1 0 1.661794 -2.092344 2.229184 14 1 0 -3.145528 -1.095783 -1.113931 15 1 0 -1.661794 -2.092344 -0.689184 16 1 0 -1.936180 0.923322 -0.636288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555223 0.000000 3 C 2.541956 1.522388 0.000000 4 C 3.355982 2.495920 1.313872 0.000000 5 C 2.495920 3.355982 4.705104 5.268640 0.000000 6 C 1.522388 2.541956 3.890972 4.705104 1.313872 7 H 1.081160 2.166813 2.767243 3.169229 2.654467 8 H 1.084128 2.164015 2.756550 3.717849 3.309739 9 H 2.164015 1.084128 2.147320 3.309739 3.717849 10 H 2.166813 1.081160 2.139177 2.654467 3.169229 11 H 3.084793 2.230036 1.073847 2.066155 5.429952 12 H 4.271562 3.480202 2.084590 1.072806 6.294252 13 H 3.475696 2.719793 2.079702 1.073314 4.936216 14 H 3.480202 4.271562 5.690714 6.294252 1.072806 15 H 2.719793 3.475696 4.640555 4.936216 1.073314 16 H 2.230036 3.084793 4.436922 5.429952 2.066155 6 7 8 9 10 6 C 0.000000 7 H 2.139177 0.000000 8 H 2.147320 1.754243 0.000000 9 H 2.756550 3.050148 2.494499 0.000000 10 H 2.767243 2.496032 3.050148 1.754243 0.000000 11 H 4.436922 3.460783 2.926117 2.452431 3.051440 12 H 5.690714 4.034974 4.462920 4.196385 3.713538 13 H 4.640555 3.093514 4.091532 3.660823 2.474641 14 H 2.084590 3.713538 4.196385 4.462920 4.034974 15 H 2.079702 2.474641 3.660823 4.091532 3.093514 16 H 1.073847 3.051440 2.452431 2.926117 3.460783 11 12 13 14 15 11 H 0.000000 12 H 2.401552 0.000000 13 H 3.028585 1.837120 0.000000 14 H 6.381699 7.333087 5.939688 0.000000 15 H 5.500053 5.939688 4.423019 1.837120 0.000000 16 H 4.785996 6.381699 5.500053 2.401552 3.028585 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 -0.433708 0.645428 -0.379564 2 6 0 0.433708 -0.645428 -0.379564 3 6 0 -0.433708 -1.896527 -0.382196 4 6 0 -0.822948 -2.502478 0.716701 5 6 0 0.822948 2.502478 0.716701 6 6 0 0.433708 1.896527 -0.382196 7 1 0 -1.065466 0.649867 0.497802 8 1 0 -1.071244 0.638801 -1.256397 9 1 0 1.071244 -0.638801 -1.256397 10 1 0 1.065466 -0.649867 0.497802 11 1 0 -0.758775 -2.269515 -1.335275 12 1 0 -1.465540 -3.360913 0.683830 13 1 0 -0.504720 -2.153145 1.680391 14 1 0 1.465540 3.360913 0.683830 15 1 0 0.504720 2.153145 1.680391 16 1 0 0.758775 2.269515 -1.335275 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157667 1.5470398 1.4667870 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 214.6952564775 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) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (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) = -231.690151393 A.U. after 13 cycles Convg = 0.1867D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006483229 0.002833118 -0.001492317 2 6 0.006483229 0.002833118 0.001492317 3 6 -0.005895103 0.000222975 -0.003622668 4 6 0.000816386 0.000700942 0.001051816 5 6 -0.000816386 0.000700942 -0.001051816 6 6 0.005895103 0.000222975 0.003622668 7 1 0.002013292 -0.000753176 0.000868158 8 1 0.001326550 -0.000532129 -0.000649893 9 1 -0.001326550 -0.000532129 0.000649893 10 1 -0.002013292 -0.000753176 -0.000868158 11 1 -0.000626185 0.002194462 -0.001484378 12 1 0.000149100 -0.002370080 0.000570551 13 1 0.001972538 -0.002296112 0.000682116 14 1 -0.000149100 -0.002370080 -0.000570551 15 1 -0.001972538 -0.002296112 -0.000682116 16 1 0.000626185 0.002194462 0.001484378 ------------------------------------------------------------------- Cartesian Forces: Max 0.006483229 RMS 0.002356902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005280503 RMS 0.001794953 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= 1.02D+00 RLast= 2.68D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.01240 0.01261 Eigenvalues --- 0.02680 0.02681 0.02681 0.02726 0.04111 Eigenvalues --- 0.04112 0.05328 0.05364 0.08931 0.08968 Eigenvalues --- 0.12612 0.12636 0.14416 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16024 0.20748 0.21976 Eigenvalues --- 0.22001 0.22416 0.27669 0.28519 0.28750 Eigenvalues --- 0.36762 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37377 Eigenvalues --- 0.53930 0.636431000.000001000.000001000.00000 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=-2.12136010D-03. Quartic linear search produced a step of 0.06585. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.09924893 RMS(Int)= 0.00456500 Iteration 2 RMS(Cart)= 0.00714905 RMS(Int)= 0.00002718 Iteration 3 RMS(Cart)= 0.00002447 RMS(Int)= 0.00002418 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93894 -0.00154 0.00189 -0.00412 -0.00222 2.93672 R2 2.87690 -0.00432 -0.00219 -0.01395 -0.01614 2.86075 R3 2.04310 0.00127 0.00139 0.00345 0.00484 2.04793 R4 2.04870 0.00043 0.00176 0.00160 0.00336 2.05206 R5 2.87690 -0.00432 -0.00219 -0.01395 -0.01614 2.86075 R6 2.04870 0.00043 0.00176 0.00160 0.00336 2.05206 R7 2.04310 0.00127 0.00139 0.00345 0.00484 2.04793 R8 2.48286 0.00528 -0.00514 0.00677 0.00162 2.48448 R9 2.02928 0.00151 0.00048 0.00371 0.00419 2.03347 R10 2.02731 0.00024 0.00035 0.00069 0.00104 2.02835 R11 2.02827 0.00115 0.00041 0.00284 0.00326 2.03152 R12 2.48286 0.00528 -0.00514 0.00677 0.00162 2.48448 R13 2.02731 0.00024 0.00035 0.00069 0.00104 2.02835 R14 2.02827 0.00115 0.00041 0.00284 0.00326 2.03152 R15 2.02928 0.00151 0.00048 0.00371 0.00419 2.03347 A1 1.94370 -0.00152 0.00218 -0.00413 -0.00196 1.94174 A2 1.90638 -0.00049 -0.00028 -0.00453 -0.00485 1.90152 A3 1.89960 0.00030 -0.00073 -0.00300 -0.00376 1.89585 A4 1.90812 0.00183 -0.00017 0.01574 0.01557 1.92369 A5 1.91632 0.00059 0.00037 0.00309 0.00346 1.91978 A6 1.88887 -0.00070 -0.00143 -0.00742 -0.00893 1.87994 A7 1.94370 -0.00152 0.00218 -0.00413 -0.00196 1.94174 A8 1.89960 0.00030 -0.00073 -0.00300 -0.00376 1.89585 A9 1.90638 -0.00049 -0.00028 -0.00453 -0.00485 1.90152 A10 1.91632 0.00059 0.00037 0.00309 0.00346 1.91978 A11 1.90812 0.00183 -0.00017 0.01574 0.01557 1.92369 A12 1.88887 -0.00070 -0.00143 -0.00742 -0.00893 1.87994 A13 2.14881 0.00331 0.00358 0.01428 0.01783 2.16664 A14 2.04818 -0.00368 -0.00304 -0.01832 -0.02139 2.02679 A15 2.08570 0.00038 -0.00057 0.00444 0.00384 2.08954 A16 2.11866 0.00129 0.00160 0.00744 0.00903 2.12769 A17 2.10949 0.00228 0.00099 0.01262 0.01360 2.12309 A18 2.05504 -0.00357 -0.00259 -0.02008 -0.02268 2.03236 A19 2.11866 0.00129 0.00160 0.00744 0.00903 2.12769 A20 2.10949 0.00228 0.00099 0.01262 0.01360 2.12309 A21 2.05504 -0.00357 -0.00259 -0.02008 -0.02268 2.03236 A22 2.14881 0.00331 0.00358 0.01428 0.01783 2.16664 A23 2.04818 -0.00368 -0.00304 -0.01832 -0.02139 2.02679 A24 2.08570 0.00038 -0.00057 0.00444 0.00384 2.08954 D1 -3.13788 0.00081 0.00024 0.03227 0.03251 -3.10536 D2 -1.02287 0.00077 0.00160 0.03151 0.03310 -0.98977 D3 1.03604 -0.00018 -0.00073 0.01826 0.01754 1.05357 D4 1.03604 -0.00018 -0.00073 0.01826 0.01754 1.05357 D5 -3.13214 -0.00022 0.00062 0.01750 0.01812 -3.11402 D6 -1.07323 -0.00117 -0.00171 0.00424 0.00256 -1.07067 D7 -1.02287 0.00077 0.00160 0.03151 0.03310 -0.98977 D8 1.09214 0.00073 0.00296 0.03075 0.03368 1.12582 D9 -3.13214 -0.00022 0.00062 0.01750 0.01812 -3.11402 D10 -1.59454 -0.00072 -0.00156 -0.12796 -0.12951 -1.72404 D11 1.51282 -0.00051 -0.00382 -0.11417 -0.11802 1.39480 D12 0.51371 -0.00110 -0.00065 -0.12583 -0.12646 0.38725 D13 -2.66212 -0.00088 -0.00291 -0.11204 -0.11497 -2.77709 D14 2.58343 -0.00050 -0.00228 -0.12357 -0.12582 2.45761 D15 -0.59240 -0.00028 -0.00453 -0.10978 -0.11433 -0.70673 D16 -1.59454 -0.00072 -0.00156 -0.12796 -0.12951 -1.72404 D17 1.51282 -0.00051 -0.00382 -0.11417 -0.11802 1.39480 D18 2.58343 -0.00050 -0.00228 -0.12357 -0.12582 2.45761 D19 -0.59240 -0.00028 -0.00453 -0.10978 -0.11433 -0.70673 D20 0.51371 -0.00110 -0.00065 -0.12583 -0.12646 0.38725 D21 -2.66212 -0.00088 -0.00291 -0.11204 -0.11497 -2.77709 D22 3.09982 0.00041 -0.00275 0.01755 0.01483 3.11465 D23 -0.04371 0.00012 -0.00288 0.00901 0.00617 -0.03754 D24 -0.00683 0.00026 -0.00045 0.00389 0.00341 -0.00342 D25 3.13282 -0.00002 -0.00058 -0.00464 -0.00525 3.12757 D26 3.09982 0.00041 -0.00275 0.01755 0.01483 3.11465 D27 -0.00683 0.00026 -0.00045 0.00389 0.00341 -0.00342 D28 -0.04371 0.00012 -0.00288 0.00901 0.00617 -0.03754 D29 3.13282 -0.00002 -0.00058 -0.00464 -0.00525 3.12757 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.399126 0.001800 NO RMS Displacement 0.101080 0.001200 NO Predicted change in Energy=-1.312134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042057 -0.061218 -0.005884 2 6 0 0.042057 -0.061218 1.545884 3 6 0 1.480345 -0.035662 2.017481 4 6 0 2.149073 -1.099537 2.404121 5 6 0 -2.149073 -1.099537 -0.864121 6 6 0 -1.480345 -0.035662 -0.477481 7 1 0 0.461006 -0.942807 -0.385588 8 1 0 0.487514 0.809049 -0.381889 9 1 0 -0.487514 0.809049 1.921889 10 1 0 -0.461006 -0.942807 1.925588 11 1 0 1.966020 0.924486 2.005291 12 1 0 3.176679 -1.043860 2.709108 13 1 0 1.690882 -2.071364 2.440392 14 1 0 -3.176679 -1.043860 -1.169108 15 1 0 -1.690882 -2.071364 -0.900392 16 1 0 -1.966020 0.924486 -0.465291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554046 0.000000 3 C 2.532265 1.513845 0.000000 4 C 3.418667 2.500838 1.314731 0.000000 5 C 2.500838 3.418667 4.754801 5.399580 0.000000 6 C 1.513845 2.532265 3.871759 4.754801 1.314731 7 H 1.083719 2.164093 2.763459 3.264446 2.658208 8 H 1.085905 2.161505 2.730609 3.763685 3.290417 9 H 2.161505 1.085905 2.143629 3.290417 3.763685 10 H 2.164093 1.083719 2.144807 2.658208 3.264446 11 H 3.008125 2.210045 1.076064 2.071049 5.409639 12 H 4.324007 3.484900 2.091019 1.073355 6.413634 13 H 3.609437 2.749446 2.089799 1.075037 5.158440 14 H 3.484900 4.324007 5.732249 6.413634 1.073355 15 H 2.749446 3.609437 4.765998 5.158440 1.075037 16 H 2.210045 3.008125 4.354707 5.409639 2.071049 6 7 8 9 10 6 C 0.000000 7 H 2.144807 0.000000 8 H 2.143629 1.752061 0.000000 9 H 2.730609 3.048465 2.501614 0.000000 10 H 2.763459 2.488300 3.048465 1.752061 0.000000 11 H 4.354707 3.386467 2.810326 2.457664 3.063265 12 H 5.732249 4.118524 4.496570 4.180825 3.722481 13 H 4.765998 3.282133 4.208342 3.648429 2.483804 14 H 2.091019 3.722481 4.180825 4.496570 4.118524 15 H 2.089799 2.483804 3.648429 4.208342 3.282133 16 H 1.076064 3.063265 2.457664 2.810326 3.386467 11 12 13 14 15 11 H 0.000000 12 H 2.415666 0.000000 13 H 3.039759 1.826354 0.000000 14 H 6.355986 7.443502 6.146333 0.000000 15 H 5.548968 6.146333 4.753647 1.826354 0.000000 16 H 4.643783 6.355986 5.548968 2.415666 3.039759 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 -0.432879 0.645275 -0.351956 2 6 0 0.432879 -0.645275 -0.351956 3 6 0 -0.432879 -1.886861 -0.377512 4 6 0 -0.734783 -2.597876 0.686363 5 6 0 0.734783 2.597876 0.686363 6 6 0 0.432879 1.886861 -0.377512 7 1 0 -1.063154 0.646229 0.529634 8 1 0 -1.082113 0.627335 -1.222223 9 1 0 1.082113 -0.627335 -1.222223 10 1 0 1.063154 -0.646229 0.529634 11 1 0 -0.828299 -2.169124 -1.337660 12 1 0 -1.372549 -3.459414 0.630686 13 1 0 -0.346846 -2.351380 1.658190 14 1 0 1.372549 3.459414 0.630686 15 1 0 0.346846 2.351380 1.658190 16 1 0 0.828299 2.169124 -1.337660 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0099923 1.5049409 1.4342760 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 214.2270661204 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) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (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) = -231.691575009 A.U. after 12 cycles Convg = 0.3209D-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 -0.000982282 0.000583094 -0.000776733 2 6 0.000982282 0.000583094 0.000776733 3 6 -0.002863977 0.001414020 -0.000645089 4 6 0.000641100 -0.001304615 0.001496363 5 6 -0.000641100 -0.001304615 -0.001496363 6 6 0.002863977 0.001414020 0.000645089 7 1 -0.000054762 -0.000003339 0.000767004 8 1 -0.000085059 -0.000511059 -0.000642845 9 1 0.000085059 -0.000511059 0.000642845 10 1 0.000054762 -0.000003339 -0.000767004 11 1 0.000232825 0.000172378 -0.001274611 12 1 0.000041330 -0.000257672 -0.000062156 13 1 0.000434127 -0.000092806 -0.000082296 14 1 -0.000041330 -0.000257672 0.000062156 15 1 -0.000434127 -0.000092806 0.000082296 16 1 -0.000232825 0.000172378 0.001274611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863977 RMS 0.000915961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002304797 RMS 0.000600214 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= 1.08D+00 RLast= 4.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00162 0.00237 0.00238 0.01255 0.01324 Eigenvalues --- 0.02681 0.02682 0.02698 0.02753 0.04099 Eigenvalues --- 0.04102 0.05378 0.05457 0.08937 0.09155 Eigenvalues --- 0.12473 0.12609 0.15745 0.15997 0.16000 Eigenvalues --- 0.16000 0.16016 0.16022 0.20596 0.21953 Eigenvalues --- 0.22001 0.22430 0.27207 0.28519 0.28944 Eigenvalues --- 0.37108 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37334 0.37427 Eigenvalues --- 0.53930 0.627451000.000001000.000001000.00000 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=-9.64727959D-04. Quartic linear search produced a step of 0.93779. Iteration 1 RMS(Cart)= 0.15013522 RMS(Int)= 0.02283242 Iteration 2 RMS(Cart)= 0.03857541 RMS(Int)= 0.00077623 Iteration 3 RMS(Cart)= 0.00101871 RMS(Int)= 0.00003946 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00003946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93672 0.00006 -0.00209 0.00370 0.00161 2.93833 R2 2.86075 -0.00162 -0.01514 0.00064 -0.01450 2.84625 R3 2.04793 -0.00029 0.00454 -0.00388 0.00066 2.04859 R4 2.05206 -0.00023 0.00315 -0.00213 0.00102 2.05308 R5 2.86075 -0.00162 -0.01514 0.00064 -0.01450 2.84625 R6 2.05206 -0.00023 0.00315 -0.00213 0.00102 2.05308 R7 2.04793 -0.00029 0.00454 -0.00388 0.00066 2.04859 R8 2.48448 0.00230 0.00152 0.00177 0.00329 2.48777 R9 2.03347 0.00027 0.00393 -0.00152 0.00241 2.03588 R10 2.02835 0.00001 0.00097 -0.00045 0.00052 2.02887 R11 2.03152 -0.00010 0.00305 -0.00262 0.00043 2.03195 R12 2.48448 0.00230 0.00152 0.00177 0.00329 2.48777 R13 2.02835 0.00001 0.00097 -0.00045 0.00052 2.02887 R14 2.03152 -0.00010 0.00305 -0.00262 0.00043 2.03195 R15 2.03347 0.00027 0.00393 -0.00152 0.00241 2.03588 A1 1.94174 -0.00044 -0.00184 -0.00028 -0.00212 1.93961 A2 1.90152 -0.00014 -0.00455 0.00194 -0.00263 1.89889 A3 1.89585 0.00040 -0.00352 0.00572 0.00218 1.89802 A4 1.92369 0.00049 0.01460 -0.00494 0.00966 1.93335 A5 1.91978 -0.00019 0.00324 -0.00735 -0.00411 1.91567 A6 1.87994 -0.00011 -0.00837 0.00533 -0.00310 1.87685 A7 1.94174 -0.00044 -0.00184 -0.00028 -0.00212 1.93961 A8 1.89585 0.00040 -0.00352 0.00572 0.00218 1.89802 A9 1.90152 -0.00014 -0.00455 0.00194 -0.00263 1.89889 A10 1.91978 -0.00019 0.00324 -0.00735 -0.00411 1.91567 A11 1.92369 0.00049 0.01460 -0.00494 0.00966 1.93335 A12 1.87994 -0.00011 -0.00837 0.00533 -0.00310 1.87685 A13 2.16664 0.00072 0.01672 -0.00509 0.01152 2.17816 A14 2.02679 -0.00069 -0.02006 0.00735 -0.01283 2.01395 A15 2.08954 -0.00004 0.00360 -0.00298 0.00050 2.09004 A16 2.12769 0.00007 0.00847 -0.00483 0.00359 2.13128 A17 2.12309 0.00036 0.01276 -0.00576 0.00695 2.13004 A18 2.03236 -0.00042 -0.02127 0.01081 -0.01051 2.02185 A19 2.12769 0.00007 0.00847 -0.00483 0.00359 2.13128 A20 2.12309 0.00036 0.01276 -0.00576 0.00695 2.13004 A21 2.03236 -0.00042 -0.02127 0.01081 -0.01051 2.02185 A22 2.16664 0.00072 0.01672 -0.00509 0.01152 2.17816 A23 2.02679 -0.00069 -0.02006 0.00735 -0.01283 2.01395 A24 2.08954 -0.00004 0.00360 -0.00298 0.00050 2.09004 D1 -3.10536 0.00038 0.03049 0.00427 0.03475 -3.07061 D2 -0.98977 0.00013 0.03104 -0.00129 0.02974 -0.96004 D3 1.05357 0.00015 0.01645 0.00934 0.02580 1.07937 D4 1.05357 0.00015 0.01645 0.00934 0.02580 1.07937 D5 -3.11402 -0.00010 0.01699 0.00378 0.02078 -3.09324 D6 -1.07067 -0.00007 0.00240 0.01440 0.01684 -1.05383 D7 -0.98977 0.00013 0.03104 -0.00129 0.02974 -0.96004 D8 1.12582 -0.00012 0.03159 -0.00685 0.02472 1.15054 D9 -3.11402 -0.00010 0.01699 0.00378 0.02078 -3.09324 D10 -1.72404 -0.00036 -0.12145 -0.10928 -0.23075 -1.95479 D11 1.39480 -0.00057 -0.11067 -0.14649 -0.25717 1.13763 D12 0.38725 -0.00051 -0.11859 -0.11036 -0.22895 0.15830 D13 -2.77709 -0.00071 -0.10781 -0.14757 -0.25538 -3.03246 D14 2.45761 -0.00045 -0.11799 -0.11139 -0.22938 2.22823 D15 -0.70673 -0.00066 -0.10722 -0.14860 -0.25580 -0.96253 D16 -1.72404 -0.00036 -0.12145 -0.10928 -0.23075 -1.95479 D17 1.39480 -0.00057 -0.11067 -0.14649 -0.25717 1.13763 D18 2.45761 -0.00045 -0.11799 -0.11139 -0.22938 2.22823 D19 -0.70673 -0.00066 -0.10722 -0.14860 -0.25580 -0.96253 D20 0.38725 -0.00051 -0.11859 -0.11036 -0.22895 0.15830 D21 -2.77709 -0.00071 -0.10781 -0.14757 -0.25538 -3.03246 D22 3.11465 -0.00021 0.01391 -0.03366 -0.01975 3.09490 D23 -0.03754 0.00008 0.00579 -0.00865 -0.00287 -0.04041 D24 -0.00342 0.00001 0.00320 0.00469 0.00790 0.00447 D25 3.12757 0.00030 -0.00493 0.02970 0.02478 -3.13084 D26 3.11465 -0.00021 0.01391 -0.03366 -0.01975 3.09490 D27 -0.00342 0.00001 0.00320 0.00469 0.00790 0.00447 D28 -0.03754 0.00008 0.00579 -0.00865 -0.00287 -0.04041 D29 3.12757 0.00030 -0.00493 0.02970 0.02478 -3.13084 Item Value Threshold Converged? Maximum Force 0.002305 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.704734 0.001800 NO RMS Displacement 0.183354 0.001200 NO Predicted change in Energy=-1.143279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073622 -0.106138 -0.003956 2 6 0 0.073622 -0.106138 1.543956 3 6 0 1.522737 -0.056289 1.951554 4 6 0 2.171517 -1.038275 2.541372 5 6 0 -2.171517 -1.038275 -1.001372 6 6 0 -1.522737 -0.056289 -0.411554 7 1 0 0.407045 -0.993182 -0.400587 8 1 0 0.450520 0.757067 -0.404592 9 1 0 -0.450520 0.757067 1.944592 10 1 0 -0.407045 -0.993182 1.940587 11 1 0 2.046430 0.847054 1.686258 12 1 0 3.217166 -0.971859 2.775651 13 1 0 1.687820 -1.959291 2.813322 14 1 0 -3.217166 -0.971859 -1.235651 15 1 0 -1.687820 -1.959291 -1.273322 16 1 0 -2.046430 0.847054 -0.146258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554900 0.000000 3 C 2.524850 1.506172 0.000000 4 C 3.519691 2.502974 1.316472 0.000000 5 C 2.502974 3.519691 4.830278 5.604729 0.000000 6 C 1.506172 2.524850 3.854762 4.830278 1.316472 7 H 1.084069 2.163161 2.766786 3.430819 2.648010 8 H 1.086443 2.164259 2.713415 3.855359 3.233338 9 H 2.164259 1.086443 2.134324 3.233338 3.855359 10 H 2.163161 1.084069 2.145215 2.648010 3.430819 11 H 2.874025 2.195631 1.077341 2.073965 5.344988 12 H 4.393743 3.485458 2.094874 1.073629 6.580898 13 H 3.804459 2.766062 2.095547 1.075263 5.504057 14 H 3.485458 4.393743 5.784741 6.580898 1.073629 15 H 2.766062 3.804459 4.932435 5.504057 1.075263 16 H 2.195631 2.874025 4.237429 5.344988 2.073965 6 7 8 9 10 6 C 0.000000 7 H 2.145215 0.000000 8 H 2.134324 1.750794 0.000000 9 H 2.713415 3.049370 2.516057 0.000000 10 H 2.766786 2.478677 3.049370 1.750794 0.000000 11 H 4.237429 3.229393 2.631860 2.511891 3.077449 12 H 5.784741 4.240958 4.556036 4.139054 3.719233 13 H 4.932435 3.592069 4.389133 3.564518 2.466474 14 H 2.094874 3.719233 4.139054 4.556036 4.240958 15 H 2.095547 2.466474 3.564518 4.389133 3.592069 16 H 1.077341 3.077449 2.511891 2.631860 3.229393 11 12 13 14 15 11 H 0.000000 12 H 2.421950 0.000000 13 H 3.045398 1.820808 0.000000 14 H 6.288994 7.582293 6.436465 0.000000 15 H 5.529856 6.436465 5.300528 1.820808 0.000000 16 H 4.484376 6.288994 5.529856 2.421950 3.045398 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 -0.432404 0.646107 -0.307967 2 6 0 0.432404 -0.646107 -0.307967 3 6 0 -0.432404 -1.878250 -0.357816 4 6 0 -0.561995 -2.745434 0.624169 5 6 0 0.561995 2.745434 0.624169 6 6 0 0.432404 1.878250 -0.357816 7 1 0 -1.055579 0.649395 0.579077 8 1 0 -1.091790 0.625005 -1.171172 9 1 0 1.091790 -0.625005 -1.171172 10 1 0 1.055579 -0.649395 0.579077 11 1 0 -1.005855 -2.003912 -1.261159 12 1 0 -1.223860 -3.588169 0.557754 13 1 0 -0.015320 -2.650220 1.545186 14 1 0 1.223860 3.588169 0.557754 15 1 0 0.015320 2.650220 1.545186 16 1 0 1.005855 2.003912 -1.261159 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1957714 1.4370134 1.3891179 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 213.5532307196 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) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (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) = -231.692472526 A.U. after 12 cycles Convg = 0.5643D-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 0.002116984 0.000346274 0.000203901 2 6 -0.002116984 0.000346274 -0.000203901 3 6 0.001985713 -0.001536594 -0.001397645 4 6 0.000311054 -0.000778918 0.000296238 5 6 -0.000311054 -0.000778918 -0.000296238 6 6 -0.001985713 -0.001536594 0.001397645 7 1 -0.000764735 0.000058580 -0.000076528 8 1 0.000108537 0.000299450 0.000022928 9 1 -0.000108537 0.000299450 -0.000022928 10 1 0.000764735 0.000058580 0.000076528 11 1 -0.000001287 -0.000083685 0.000710355 12 1 -0.000251277 0.001040182 0.000341797 13 1 -0.000562260 0.000654710 -0.000391084 14 1 0.000251277 0.001040182 -0.000341797 15 1 0.000562260 0.000654710 0.000391084 16 1 0.000001287 -0.000083685 -0.000710355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116984 RMS 0.000843092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001283330 RMS 0.000496417 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= 7.85D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00180 0.00237 0.00242 0.01265 0.01551 Eigenvalues --- 0.02681 0.02681 0.02695 0.02944 0.04106 Eigenvalues --- 0.04127 0.05380 0.05463 0.08918 0.09137 Eigenvalues --- 0.12600 0.12654 0.15911 0.15988 0.16000 Eigenvalues --- 0.16000 0.16013 0.16245 0.20565 0.21943 Eigenvalues --- 0.22003 0.22473 0.27563 0.28519 0.28953 Eigenvalues --- 0.37108 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37320 0.37449 Eigenvalues --- 0.53930 0.630491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.19974839D-04. Quartic linear search produced a step of -0.04605. Iteration 1 RMS(Cart)= 0.04252697 RMS(Int)= 0.00085331 Iteration 2 RMS(Cart)= 0.00167118 RMS(Int)= 0.00009656 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00009656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93833 -0.00059 -0.00007 -0.00125 -0.00133 2.93701 R2 2.84625 0.00128 0.00067 0.00257 0.00324 2.84949 R3 2.04859 -0.00036 -0.00003 -0.00094 -0.00097 2.04762 R4 2.05308 0.00028 -0.00005 0.00086 0.00081 2.05389 R5 2.84625 0.00128 0.00067 0.00257 0.00324 2.84949 R6 2.05308 0.00028 -0.00005 0.00086 0.00081 2.05389 R7 2.04859 -0.00036 -0.00003 -0.00094 -0.00097 2.04762 R8 2.48777 -0.00082 -0.00015 -0.00158 -0.00173 2.48604 R9 2.03588 -0.00025 -0.00011 -0.00043 -0.00054 2.03534 R10 2.02887 -0.00011 -0.00002 -0.00020 -0.00023 2.02864 R11 2.03195 -0.00041 -0.00002 -0.00111 -0.00113 2.03082 R12 2.48777 -0.00082 -0.00015 -0.00158 -0.00173 2.48604 R13 2.02887 -0.00011 -0.00002 -0.00020 -0.00023 2.02864 R14 2.03195 -0.00041 -0.00002 -0.00111 -0.00113 2.03082 R15 2.03588 -0.00025 -0.00011 -0.00043 -0.00054 2.03534 A1 1.93961 0.00032 0.00010 0.00101 0.00111 1.94072 A2 1.89889 0.00027 0.00012 0.00132 0.00143 1.90033 A3 1.89802 -0.00025 -0.00010 0.00055 0.00045 1.89847 A4 1.93335 -0.00066 -0.00044 -0.00596 -0.00640 1.92695 A5 1.91567 0.00012 0.00019 0.00109 0.00128 1.91694 A6 1.87685 0.00019 0.00014 0.00213 0.00227 1.87912 A7 1.93961 0.00032 0.00010 0.00101 0.00111 1.94072 A8 1.89802 -0.00025 -0.00010 0.00055 0.00045 1.89847 A9 1.89889 0.00027 0.00012 0.00132 0.00143 1.90033 A10 1.91567 0.00012 0.00019 0.00109 0.00128 1.91694 A11 1.93335 -0.00066 -0.00044 -0.00596 -0.00640 1.92695 A12 1.87685 0.00019 0.00014 0.00213 0.00227 1.87912 A13 2.17816 -0.00007 -0.00053 0.00133 0.00049 2.17865 A14 2.01395 0.00038 0.00059 0.00164 0.00192 2.01587 A15 2.09004 -0.00027 -0.00002 -0.00103 -0.00137 2.08867 A16 2.13128 -0.00052 -0.00017 -0.00278 -0.00301 2.12827 A17 2.13004 -0.00061 -0.00032 -0.00310 -0.00348 2.12656 A18 2.02185 0.00113 0.00048 0.00599 0.00641 2.02827 A19 2.13128 -0.00052 -0.00017 -0.00278 -0.00301 2.12827 A20 2.13004 -0.00061 -0.00032 -0.00310 -0.00348 2.12656 A21 2.02185 0.00113 0.00048 0.00599 0.00641 2.02827 A22 2.17816 -0.00007 -0.00053 0.00133 0.00049 2.17865 A23 2.01395 0.00038 0.00059 0.00164 0.00192 2.01587 A24 2.09004 -0.00027 -0.00002 -0.00103 -0.00137 2.08867 D1 -3.07061 -0.00046 -0.00160 -0.01568 -0.01728 -3.08789 D2 -0.96004 -0.00026 -0.00137 -0.01333 -0.01470 -0.97473 D3 1.07937 -0.00003 -0.00119 -0.00975 -0.01094 1.06843 D4 1.07937 -0.00003 -0.00119 -0.00975 -0.01094 1.06843 D5 -3.09324 0.00017 -0.00096 -0.00740 -0.00836 -3.10160 D6 -1.05383 0.00040 -0.00078 -0.00383 -0.00461 -1.05844 D7 -0.96004 -0.00026 -0.00137 -0.01333 -0.01470 -0.97473 D8 1.15054 -0.00007 -0.00114 -0.01097 -0.01211 1.13842 D9 -3.09324 0.00017 -0.00096 -0.00740 -0.00836 -3.10160 D10 -1.95479 -0.00046 0.01063 -0.07827 -0.06766 -2.02245 D11 1.13763 0.00027 0.01184 -0.03192 -0.02006 1.11757 D12 0.15830 -0.00034 0.01054 -0.07997 -0.06944 0.08886 D13 -3.03246 0.00038 0.01176 -0.03362 -0.02184 -3.05430 D14 2.22823 -0.00044 0.01056 -0.08032 -0.06978 2.15845 D15 -0.96253 0.00029 0.01178 -0.03397 -0.02218 -0.98471 D16 -1.95479 -0.00046 0.01063 -0.07827 -0.06766 -2.02245 D17 1.13763 0.00027 0.01184 -0.03192 -0.02006 1.11757 D18 2.22823 -0.00044 0.01056 -0.08032 -0.06978 2.15845 D19 -0.96253 0.00029 0.01178 -0.03397 -0.02218 -0.98471 D20 0.15830 -0.00034 0.01054 -0.07997 -0.06944 0.08886 D21 -3.03246 0.00038 0.01176 -0.03362 -0.02184 -3.05430 D22 3.09490 0.00104 0.00091 0.04453 0.04542 3.14031 D23 -0.04041 0.00036 0.00013 0.02463 0.02474 -0.01567 D24 0.00447 0.00027 -0.00036 -0.00378 -0.00412 0.00035 D25 -3.13084 -0.00041 -0.00114 -0.02368 -0.02480 3.12755 D26 3.09490 0.00104 0.00091 0.04453 0.04542 3.14031 D27 0.00447 0.00027 -0.00036 -0.00378 -0.00412 0.00035 D28 -0.04041 0.00036 0.00013 0.02463 0.02474 -0.01567 D29 -3.13084 -0.00041 -0.00114 -0.02368 -0.02480 3.12755 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.136137 0.001800 NO RMS Displacement 0.042533 0.001200 NO Predicted change in Energy=-1.676367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088555 -0.111087 -0.002037 2 6 0 0.088555 -0.111087 1.542037 3 6 0 1.546902 -0.073341 1.923507 4 6 0 2.180296 -1.030385 2.566599 5 6 0 -2.180296 -1.030385 -1.026599 6 6 0 -1.546902 -0.073341 -0.383507 7 1 0 0.385726 -0.996088 -0.409374 8 1 0 0.422592 0.755704 -0.412761 9 1 0 -0.422592 0.755704 1.952761 10 1 0 -0.385726 -0.996088 1.949374 11 1 0 2.079668 0.816063 1.631679 12 1 0 3.222164 -0.955203 2.814145 13 1 0 1.680156 -1.926576 2.885362 14 1 0 -3.222164 -0.955203 -1.274145 15 1 0 -1.680156 -1.926576 -1.345362 16 1 0 -2.079668 0.816063 -0.091679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554198 0.000000 3 C 2.526631 1.507886 0.000000 4 C 3.548336 2.504040 1.315556 0.000000 5 C 2.504040 3.548336 4.848821 5.650295 0.000000 6 C 1.507886 2.526631 3.859266 4.848821 1.315556 7 H 1.083556 2.163225 2.764439 3.475352 2.639434 8 H 1.086872 2.164288 2.722046 3.893099 3.215888 9 H 2.164288 1.086872 2.137073 3.215888 3.893099 10 H 2.163225 1.083556 2.141771 2.639434 3.475352 11 H 2.868767 2.198220 1.077053 2.072094 5.350057 12 H 4.427671 3.485727 2.092228 1.073509 6.628992 13 H 3.842059 2.762919 2.092224 1.074666 5.568634 14 H 3.485727 4.427671 5.809186 6.628992 1.073509 15 H 2.762919 3.842059 4.953170 5.568634 1.074666 16 H 2.198220 2.868767 4.243115 5.350057 2.072094 6 7 8 9 10 6 C 0.000000 7 H 2.141771 0.000000 8 H 2.137073 1.752183 0.000000 9 H 2.722046 3.049891 2.511978 0.000000 10 H 2.764439 2.481698 3.049891 1.752183 0.000000 11 H 4.243115 3.212355 2.632352 2.523498 3.076197 12 H 5.809186 4.293964 4.601926 4.117454 3.710306 13 H 4.953170 3.660143 4.433251 3.533542 2.451480 14 H 2.092228 3.710306 4.117454 4.601926 4.293964 15 H 2.092224 2.451480 3.533542 4.433251 3.660143 16 H 1.077053 3.076197 2.523498 2.632352 3.212355 11 12 13 14 15 11 H 0.000000 12 H 2.416796 0.000000 13 H 3.041940 1.823849 0.000000 14 H 6.300049 7.631741 6.502139 0.000000 15 H 5.524593 6.502139 5.402845 1.823849 0.000000 16 H 4.502226 6.300049 5.524593 2.416796 3.041940 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 -0.432290 0.645762 -0.306086 2 6 0 0.432290 -0.645762 -0.306086 3 6 0 -0.432290 -1.880587 -0.343832 4 6 0 -0.498741 -2.780776 0.613212 5 6 0 0.498741 2.780776 0.613212 6 6 0 0.432290 1.880587 -0.343832 7 1 0 -1.057474 0.649197 0.578915 8 1 0 -1.087765 0.627913 -1.172877 9 1 0 1.087765 -0.627913 -1.172877 10 1 0 1.057474 -0.649197 0.578915 11 1 0 -1.027274 -2.003052 -1.233236 12 1 0 -1.132585 -3.643915 0.538030 13 1 0 0.088812 -2.699962 1.509403 14 1 0 1.132585 3.643915 0.538030 15 1 0 -0.088812 2.699962 1.509403 16 1 0 1.027274 2.003052 -1.233236 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4933590 1.4197295 1.3766331 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 213.3051439795 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) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -231.692563537 A.U. after 10 cycles Convg = 0.5626D-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 -0.000010103 -0.000538221 0.001672372 2 6 0.000010103 -0.000538221 -0.001672372 3 6 -0.000287164 0.001416812 0.001483631 4 6 0.000262479 -0.000566497 0.001033292 5 6 -0.000262479 -0.000566497 -0.001033292 6 6 0.000287164 0.001416812 -0.001483631 7 1 -0.000101182 -0.000050176 -0.000142164 8 1 -0.000400801 0.000114747 -0.000042836 9 1 0.000400801 0.000114747 0.000042836 10 1 0.000101182 -0.000050176 0.000142164 11 1 0.000163465 -0.000258072 -0.000562495 12 1 0.000030030 0.000002184 -0.000477024 13 1 -0.000018442 -0.000120777 -0.000425739 14 1 -0.000030030 0.000002184 0.000477024 15 1 0.000018442 -0.000120777 0.000425739 16 1 -0.000163465 -0.000258072 0.000562495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672372 RMS 0.000641550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000952392 RMS 0.000321036 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= 5.43D-01 RLast= 1.99D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00194 0.00237 0.00241 0.01260 0.01810 Eigenvalues --- 0.02626 0.02681 0.02682 0.03652 0.04105 Eigenvalues --- 0.04369 0.05376 0.05442 0.08931 0.09146 Eigenvalues --- 0.12518 0.12604 0.15340 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.20589 0.21950 Eigenvalues --- 0.22000 0.22665 0.27058 0.28519 0.28926 Eigenvalues --- 0.37108 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37320 0.37394 Eigenvalues --- 0.53930 0.634991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.39888913D-05. Quartic linear search produced a step of -0.30396. Iteration 1 RMS(Cart)= 0.01125020 RMS(Int)= 0.00007341 Iteration 2 RMS(Cart)= 0.00010467 RMS(Int)= 0.00001935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93701 -0.00036 0.00040 -0.00204 -0.00164 2.93537 R2 2.84949 0.00042 -0.00098 0.00305 0.00206 2.85155 R3 2.04762 0.00005 0.00029 -0.00026 0.00003 2.04766 R4 2.05389 -0.00008 -0.00025 0.00006 -0.00018 2.05371 R5 2.84949 0.00042 -0.00098 0.00305 0.00206 2.85155 R6 2.05389 -0.00008 -0.00025 0.00006 -0.00018 2.05371 R7 2.04762 0.00005 0.00029 -0.00026 0.00003 2.04766 R8 2.48604 0.00069 0.00053 0.00074 0.00126 2.48730 R9 2.03534 0.00002 0.00017 -0.00021 -0.00005 2.03529 R10 2.02864 -0.00008 0.00007 -0.00028 -0.00021 2.02843 R11 2.03082 -0.00002 0.00034 -0.00039 -0.00005 2.03077 R12 2.48604 0.00069 0.00053 0.00074 0.00126 2.48730 R13 2.02864 -0.00008 0.00007 -0.00028 -0.00021 2.02843 R14 2.03082 -0.00002 0.00034 -0.00039 -0.00005 2.03077 R15 2.03534 0.00002 0.00017 -0.00021 -0.00005 2.03529 A1 1.94072 0.00095 -0.00034 0.00330 0.00296 1.94369 A2 1.90033 -0.00013 -0.00044 0.00157 0.00113 1.90146 A3 1.89847 -0.00015 -0.00014 -0.00061 -0.00074 1.89773 A4 1.92695 -0.00034 0.00195 -0.00332 -0.00137 1.92557 A5 1.91694 -0.00055 -0.00039 -0.00225 -0.00264 1.91430 A6 1.87912 0.00020 -0.00069 0.00131 0.00061 1.87973 A7 1.94072 0.00095 -0.00034 0.00330 0.00296 1.94369 A8 1.89847 -0.00015 -0.00014 -0.00061 -0.00074 1.89773 A9 1.90033 -0.00013 -0.00044 0.00157 0.00113 1.90146 A10 1.91694 -0.00055 -0.00039 -0.00225 -0.00264 1.91430 A11 1.92695 -0.00034 0.00195 -0.00332 -0.00137 1.92557 A12 1.87912 0.00020 -0.00069 0.00131 0.00061 1.87973 A13 2.17865 -0.00015 -0.00015 -0.00078 -0.00087 2.17778 A14 2.01587 0.00007 -0.00058 0.00110 0.00058 2.01645 A15 2.08867 0.00007 0.00042 -0.00032 0.00016 2.08883 A16 2.12827 -0.00018 0.00091 -0.00202 -0.00111 2.12716 A17 2.12656 -0.00005 0.00106 -0.00154 -0.00049 2.12607 A18 2.02827 0.00024 -0.00195 0.00365 0.00169 2.02996 A19 2.12827 -0.00018 0.00091 -0.00202 -0.00111 2.12716 A20 2.12656 -0.00005 0.00106 -0.00154 -0.00049 2.12607 A21 2.02827 0.00024 -0.00195 0.00365 0.00169 2.02996 A22 2.17865 -0.00015 -0.00015 -0.00078 -0.00087 2.17778 A23 2.01587 0.00007 -0.00058 0.00110 0.00058 2.01645 A24 2.08867 0.00007 0.00042 -0.00032 0.00016 2.08883 D1 -3.08789 0.00018 0.00525 -0.00726 -0.00201 -3.08990 D2 -0.97473 0.00000 0.00447 -0.00838 -0.00391 -0.97864 D3 1.06843 0.00008 0.00333 -0.00629 -0.00296 1.06547 D4 1.06843 0.00008 0.00333 -0.00629 -0.00296 1.06547 D5 -3.10160 -0.00010 0.00254 -0.00740 -0.00486 -3.10646 D6 -1.05844 -0.00002 0.00140 -0.00531 -0.00391 -1.06235 D7 -0.97473 0.00000 0.00447 -0.00838 -0.00391 -0.97864 D8 1.13842 -0.00018 0.00368 -0.00950 -0.00581 1.13261 D9 -3.10160 -0.00010 0.00254 -0.00740 -0.00486 -3.10646 D10 -2.02245 0.00019 0.02057 -0.00435 0.01622 -2.00623 D11 1.11757 -0.00028 0.00610 -0.00553 0.00056 1.11814 D12 0.08886 0.00042 0.02111 -0.00242 0.01869 0.10756 D13 -3.05430 -0.00004 0.00664 -0.00359 0.00304 -3.05126 D14 2.15845 0.00012 0.02121 -0.00424 0.01698 2.17543 D15 -0.98471 -0.00035 0.00674 -0.00541 0.00132 -0.98339 D16 -2.02245 0.00019 0.02057 -0.00435 0.01622 -2.00623 D17 1.11757 -0.00028 0.00610 -0.00553 0.00056 1.11814 D18 2.15845 0.00012 0.02121 -0.00424 0.01698 2.17543 D19 -0.98471 -0.00035 0.00674 -0.00541 0.00132 -0.98339 D20 0.08886 0.00042 0.02111 -0.00242 0.01869 0.10756 D21 -3.05430 -0.00004 0.00664 -0.00359 0.00304 -3.05126 D22 3.14031 -0.00060 -0.01380 0.00038 -0.01341 3.12690 D23 -0.01567 0.00012 -0.00752 0.00785 0.00034 -0.01534 D24 0.00035 -0.00012 0.00125 0.00160 0.00284 0.00320 D25 3.12755 0.00060 0.00754 0.00907 0.01659 -3.13904 D26 3.14031 -0.00060 -0.01380 0.00038 -0.01341 3.12690 D27 0.00035 -0.00012 0.00125 0.00160 0.00284 0.00320 D28 -0.01567 0.00012 -0.00752 0.00785 0.00034 -0.01534 D29 3.12755 0.00060 0.00754 0.00907 0.01659 -3.13904 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.039557 0.001800 NO RMS Displacement 0.011235 0.001200 NO Predicted change in Energy=-3.840619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086593 -0.105660 -0.001823 2 6 0 0.086593 -0.105660 1.541823 3 6 0 1.543934 -0.069342 1.931505 4 6 0 2.176491 -1.035469 2.563105 5 6 0 -2.176491 -1.035469 -1.023105 6 6 0 -1.543934 -0.069342 -0.391505 7 1 0 0.390096 -0.989319 -0.409312 8 1 0 0.423241 0.762879 -0.410221 9 1 0 -0.423241 0.762879 1.950221 10 1 0 -0.390096 -0.989319 1.949312 11 1 0 2.079548 0.819500 1.643291 12 1 0 3.219672 -0.965812 2.806213 13 1 0 1.676444 -1.937692 2.864430 14 1 0 -3.219672 -0.965812 -1.266213 15 1 0 -1.676444 -1.937692 -1.324430 16 1 0 -2.079548 0.819500 -0.103291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553330 0.000000 3 C 2.529366 1.508978 0.000000 4 C 3.544707 2.505042 1.316225 0.000000 5 C 2.505042 3.544707 4.848163 5.639978 0.000000 6 C 1.508978 2.529366 3.864104 4.848163 1.316225 7 H 1.083573 2.163306 2.767150 3.468227 2.639363 8 H 1.086775 2.162907 2.726211 3.892121 3.219982 9 H 2.162907 1.086775 2.136052 3.219982 3.892121 10 H 2.163306 1.083573 2.141762 2.639363 3.468227 11 H 2.873062 2.199565 1.077028 2.072767 5.353918 12 H 4.422252 3.486363 2.092097 1.073397 6.617182 13 H 3.831454 2.762835 2.092520 1.074639 5.547255 14 H 3.486363 4.422252 5.806978 6.617182 1.073397 15 H 2.762835 3.831454 4.945976 5.547255 1.074639 16 H 2.199565 2.873062 4.249712 5.353918 2.072767 6 7 8 9 10 6 C 0.000000 7 H 2.141762 0.000000 8 H 2.136052 1.752511 0.000000 9 H 2.726211 3.049444 2.507633 0.000000 10 H 2.767150 2.484311 3.049444 1.752511 0.000000 11 H 4.249712 3.215471 2.638839 2.522175 3.076461 12 H 5.806978 4.283299 4.599331 4.122125 3.710156 13 H 4.945976 3.643005 4.425713 3.540838 2.451008 14 H 2.092097 3.710156 4.122125 4.599331 4.283299 15 H 2.092520 2.451008 3.540838 4.425713 3.643005 16 H 1.077028 3.076461 2.522175 2.638839 3.215471 11 12 13 14 15 11 H 0.000000 12 H 2.416528 0.000000 13 H 3.042331 1.824690 0.000000 14 H 6.303513 7.619042 6.479098 0.000000 15 H 5.524215 6.479098 5.365482 1.824690 0.000000 16 H 4.510945 6.303513 5.524215 2.416528 3.042331 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 -0.431404 0.645832 -0.310569 2 6 0 0.431404 -0.645832 -0.310569 3 6 0 -0.431404 -1.883273 -0.346887 4 6 0 -0.507754 -2.773900 0.619240 5 6 0 0.507754 2.773900 0.619240 6 6 0 0.431404 1.883273 -0.346887 7 1 0 -1.058510 0.650006 0.573090 8 1 0 -1.084434 0.629332 -1.179108 9 1 0 1.084434 -0.629332 -1.179108 10 1 0 1.058510 -0.650006 0.573090 11 1 0 -1.026656 -2.008266 -1.235729 12 1 0 -1.148462 -3.632284 0.549583 13 1 0 0.068763 -2.681860 1.521463 14 1 0 1.148462 3.632284 0.549583 15 1 0 -0.068763 2.681860 1.521463 16 1 0 1.026656 2.008266 -1.235729 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3792846 1.4227514 1.3776983 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 213.2754977259 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) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -231.692600758 A.U. after 10 cycles Convg = 0.3500D-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 0.000049205 -0.000171370 0.000475166 2 6 -0.000049205 -0.000171370 -0.000475166 3 6 -0.000031609 0.000072297 0.000156599 4 6 -0.000087168 -0.000082042 -0.000222131 5 6 0.000087168 -0.000082042 0.000222131 6 6 0.000031609 0.000072297 -0.000156599 7 1 -0.000014166 -0.000008714 -0.000070706 8 1 -0.000074387 0.000034545 -0.000110777 9 1 0.000074387 0.000034545 0.000110777 10 1 0.000014166 -0.000008714 0.000070706 11 1 -0.000009020 0.000017611 0.000007911 12 1 -0.000012458 0.000048372 -0.000020288 13 1 -0.000045309 0.000089302 0.000090394 14 1 0.000012458 0.000048372 0.000020288 15 1 0.000045309 0.000089302 -0.000090394 16 1 0.000009020 0.000017611 -0.000007911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475166 RMS 0.000128748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000295749 RMS 0.000077027 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 9.69D-01 RLast= 5.45D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00193 0.00237 0.00245 0.01260 0.01761 Eigenvalues --- 0.02681 0.02681 0.02823 0.03909 0.04089 Eigenvalues --- 0.04295 0.05371 0.05422 0.08555 0.08961 Eigenvalues --- 0.12623 0.12631 0.14871 0.15940 0.15999 Eigenvalues --- 0.16000 0.16000 0.16030 0.20413 0.21955 Eigenvalues --- 0.22000 0.22774 0.27577 0.28519 0.29418 Eigenvalues --- 0.37110 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37322 0.37393 Eigenvalues --- 0.53930 0.640101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.80091359D-06. Quartic linear search produced a step of -0.03026. Iteration 1 RMS(Cart)= 0.00363761 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93537 -0.00030 0.00005 -0.00124 -0.00119 2.93418 R2 2.85155 -0.00017 -0.00006 -0.00036 -0.00042 2.85114 R3 2.04766 0.00003 0.00000 0.00006 0.00006 2.04772 R4 2.05371 0.00003 0.00001 0.00008 0.00008 2.05379 R5 2.85155 -0.00017 -0.00006 -0.00036 -0.00042 2.85114 R6 2.05371 0.00003 0.00001 0.00008 0.00008 2.05379 R7 2.04766 0.00003 0.00000 0.00006 0.00006 2.04772 R8 2.48730 -0.00018 -0.00004 -0.00013 -0.00017 2.48713 R9 2.03529 0.00001 0.00000 0.00002 0.00002 2.03531 R10 2.02843 -0.00001 0.00001 -0.00006 -0.00005 2.02837 R11 2.03077 -0.00003 0.00000 -0.00009 -0.00009 2.03069 R12 2.48730 -0.00018 -0.00004 -0.00013 -0.00017 2.48713 R13 2.02843 -0.00001 0.00001 -0.00006 -0.00005 2.02837 R14 2.03077 -0.00003 0.00000 -0.00009 -0.00009 2.03069 R15 2.03529 0.00001 0.00000 0.00002 0.00002 2.03531 A1 1.94369 -0.00003 -0.00009 0.00015 0.00006 1.94374 A2 1.90146 0.00006 -0.00003 0.00099 0.00095 1.90241 A3 1.89773 0.00009 0.00002 0.00052 0.00054 1.89827 A4 1.92557 0.00000 0.00004 -0.00018 -0.00014 1.92543 A5 1.91430 -0.00009 0.00008 -0.00148 -0.00140 1.91290 A6 1.87973 -0.00002 -0.00002 0.00003 0.00001 1.87974 A7 1.94369 -0.00003 -0.00009 0.00015 0.00006 1.94374 A8 1.89773 0.00009 0.00002 0.00052 0.00054 1.89827 A9 1.90146 0.00006 -0.00003 0.00099 0.00095 1.90241 A10 1.91430 -0.00009 0.00008 -0.00148 -0.00140 1.91290 A11 1.92557 0.00000 0.00004 -0.00018 -0.00014 1.92543 A12 1.87973 -0.00002 -0.00002 0.00003 0.00001 1.87974 A13 2.17778 -0.00012 0.00003 -0.00054 -0.00051 2.17727 A14 2.01645 0.00005 -0.00002 0.00018 0.00017 2.01661 A15 2.08883 0.00007 0.00000 0.00032 0.00032 2.08915 A16 2.12716 -0.00005 0.00003 -0.00043 -0.00040 2.12676 A17 2.12607 -0.00001 0.00001 -0.00012 -0.00011 2.12596 A18 2.02996 0.00006 -0.00005 0.00056 0.00050 2.03046 A19 2.12716 -0.00005 0.00003 -0.00043 -0.00040 2.12676 A20 2.12607 -0.00001 0.00001 -0.00012 -0.00011 2.12596 A21 2.02996 0.00006 -0.00005 0.00056 0.00050 2.03046 A22 2.17778 -0.00012 0.00003 -0.00054 -0.00051 2.17727 A23 2.01645 0.00005 -0.00002 0.00018 0.00017 2.01661 A24 2.08883 0.00007 0.00000 0.00032 0.00032 2.08915 D1 -3.08990 0.00007 0.00006 0.00300 0.00306 -3.08684 D2 -0.97864 -0.00001 0.00012 0.00158 0.00170 -0.97694 D3 1.06547 0.00005 0.00009 0.00246 0.00255 1.06802 D4 1.06547 0.00005 0.00009 0.00246 0.00255 1.06802 D5 -3.10646 -0.00002 0.00015 0.00105 0.00119 -3.10527 D6 -1.06235 0.00004 0.00012 0.00193 0.00205 -1.06031 D7 -0.97864 -0.00001 0.00012 0.00158 0.00170 -0.97694 D8 1.13261 -0.00009 0.00018 0.00017 0.00034 1.13295 D9 -3.10646 -0.00002 0.00015 0.00105 0.00119 -3.10527 D10 -2.00623 -0.00001 -0.00049 -0.00248 -0.00297 -2.00920 D11 1.11814 -0.00003 -0.00002 -0.00454 -0.00455 1.11358 D12 0.10756 0.00005 -0.00057 -0.00126 -0.00182 0.10573 D13 -3.05126 0.00003 -0.00009 -0.00331 -0.00341 -3.05467 D14 2.17543 -0.00004 -0.00051 -0.00224 -0.00275 2.17268 D15 -0.98339 -0.00006 -0.00004 -0.00430 -0.00434 -0.98773 D16 -2.00623 -0.00001 -0.00049 -0.00248 -0.00297 -2.00920 D17 1.11814 -0.00003 -0.00002 -0.00454 -0.00455 1.11358 D18 2.17543 -0.00004 -0.00051 -0.00224 -0.00275 2.17268 D19 -0.98339 -0.00006 -0.00004 -0.00430 -0.00434 -0.98773 D20 0.10756 0.00005 -0.00057 -0.00126 -0.00182 0.10573 D21 -3.05126 0.00003 -0.00009 -0.00331 -0.00341 -3.05467 D22 3.12690 -0.00001 0.00041 -0.00094 -0.00053 3.12637 D23 -0.01534 -0.00012 -0.00001 -0.00403 -0.00404 -0.01938 D24 0.00320 0.00002 -0.00009 0.00120 0.00111 0.00431 D25 -3.13904 -0.00010 -0.00050 -0.00189 -0.00239 -3.14143 D26 3.12690 -0.00001 0.00041 -0.00094 -0.00053 3.12637 D27 0.00320 0.00002 -0.00009 0.00120 0.00111 0.00431 D28 -0.01534 -0.00012 -0.00001 -0.00403 -0.00404 -0.01938 D29 -3.13904 -0.00010 -0.00050 -0.00189 -0.00239 -3.14143 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.013169 0.001800 NO RMS Displacement 0.003638 0.001200 NO Predicted change in Energy=-1.936772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086892 -0.107932 -0.001473 2 6 0 0.086892 -0.107932 1.541473 3 6 0 1.544109 -0.069473 1.930554 4 6 0 2.176974 -1.033713 2.564536 5 6 0 -2.176974 -1.033713 -1.024536 6 6 0 -1.544109 -0.069473 -0.390554 7 1 0 0.388458 -0.991858 -0.410031 8 1 0 0.422771 0.760388 -0.410668 9 1 0 -0.422771 0.760388 1.950668 10 1 0 -0.388458 -0.991858 1.950031 11 1 0 2.079497 0.818271 1.638515 12 1 0 3.220257 -0.962931 2.806752 13 1 0 1.676301 -1.933665 2.871399 14 1 0 -3.220257 -0.962931 -1.266752 15 1 0 -1.676301 -1.933665 -1.331399 16 1 0 -2.079497 0.818271 -0.098515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552701 0.000000 3 C 2.528709 1.508757 0.000000 4 C 3.544934 2.504431 1.316134 0.000000 5 C 2.504431 3.544934 4.848585 5.642543 0.000000 6 C 1.508757 2.528709 3.863242 4.848585 1.316134 7 H 1.083606 2.163477 2.768513 3.471108 2.638335 8 H 1.086820 2.162787 2.725324 3.892026 3.217811 9 H 2.162787 1.086820 2.134876 3.217811 3.892026 10 H 2.163477 1.083606 2.141493 2.638335 3.471108 11 H 2.870654 2.199487 1.077041 2.072887 5.351563 12 H 4.422034 3.485676 2.091760 1.073368 6.619205 13 H 3.833476 2.761925 2.092337 1.074594 5.553012 14 H 3.485676 4.422034 5.806912 6.619205 1.073368 15 H 2.761925 3.833476 4.948393 5.553012 1.074594 16 H 2.199487 2.870654 4.246850 5.351563 2.072887 6 7 8 9 10 6 C 0.000000 7 H 2.141493 0.000000 8 H 2.134876 1.752582 0.000000 9 H 2.725324 3.049813 2.508157 0.000000 10 H 2.768513 2.484652 3.049813 1.752582 0.000000 11 H 4.246850 3.214455 2.635762 2.522328 3.076429 12 H 5.806912 4.285746 4.598647 4.119995 3.709129 13 H 4.948393 3.648742 4.427327 3.537198 2.449316 14 H 2.091760 3.709129 4.119995 4.598647 4.285746 15 H 2.092337 2.449316 3.537198 4.427327 3.648742 16 H 1.077041 3.076429 2.522328 2.635762 3.214455 11 12 13 14 15 11 H 0.000000 12 H 2.416359 0.000000 13 H 3.042322 1.824912 0.000000 14 H 6.300845 7.620608 6.484050 0.000000 15 H 5.522641 6.484050 5.376192 1.824912 0.000000 16 H 4.507161 6.300845 5.522641 2.416359 3.042322 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 -0.431256 0.645553 -0.308438 2 6 0 0.431256 -0.645553 -0.308438 3 6 0 -0.431256 -1.882864 -0.346896 4 6 0 -0.505883 -2.775546 0.617343 5 6 0 0.505883 2.775546 0.617343 6 6 0 0.431256 1.882864 -0.346896 7 1 0 -1.058031 0.651109 0.575488 8 1 0 -1.084661 0.629462 -1.176758 9 1 0 1.084661 -0.629462 -1.176758 10 1 0 1.058031 -0.651109 0.575488 11 1 0 -1.028744 -2.005071 -1.234641 12 1 0 -1.146835 -3.633619 0.546561 13 1 0 0.074642 -2.687060 1.517296 14 1 0 1.146835 3.633619 0.546561 15 1 0 -0.074642 2.687060 1.517296 16 1 0 1.028744 2.005071 -1.234641 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4158391 1.4220429 1.3775661 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 213.2969753721 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) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -231.692602130 A.U. after 9 cycles Convg = 0.4287D-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 0.000000148 0.000049256 0.000113094 2 6 -0.000000148 0.000049256 -0.000113094 3 6 0.000064983 -0.000121714 -0.000070831 4 6 -0.000021946 0.000091075 0.000087596 5 6 0.000021946 0.000091075 -0.000087596 6 6 -0.000064983 -0.000121714 0.000070831 7 1 0.000010270 0.000009722 -0.000002201 8 1 0.000065111 0.000011044 -0.000011179 9 1 -0.000065111 0.000011044 0.000011179 10 1 -0.000010270 0.000009722 0.000002201 11 1 -0.000012607 0.000000278 0.000011684 12 1 0.000015852 -0.000022752 -0.000001634 13 1 0.000018920 -0.000016909 -0.000045898 14 1 -0.000015852 -0.000022752 0.000001634 15 1 -0.000018920 -0.000016909 0.000045898 16 1 0.000012607 0.000000278 -0.000011684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121714 RMS 0.000051732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119205 RMS 0.000027754 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 7.08D-01 RLast= 1.53D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00190 0.00237 0.00246 0.01260 0.01942 Eigenvalues --- 0.02681 0.02681 0.02956 0.04088 0.04224 Eigenvalues --- 0.04408 0.05368 0.05533 0.08380 0.08965 Eigenvalues --- 0.12623 0.12714 0.14867 0.15923 0.15998 Eigenvalues --- 0.16000 0.16000 0.16073 0.20569 0.21955 Eigenvalues --- 0.22000 0.22722 0.27653 0.28519 0.28868 Eigenvalues --- 0.37082 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37327 0.37476 Eigenvalues --- 0.53930 0.636971000.000001000.000001000.00000 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=-2.21667250D-07. Quartic linear search produced a step of -0.22575. Iteration 1 RMS(Cart)= 0.00039637 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93418 -0.00012 0.00027 -0.00064 -0.00038 2.93380 R2 2.85114 0.00006 0.00009 0.00000 0.00009 2.85123 R3 2.04772 0.00000 -0.00001 0.00002 0.00000 2.04772 R4 2.05379 0.00004 -0.00002 0.00012 0.00010 2.05389 R5 2.85114 0.00006 0.00009 0.00000 0.00009 2.85123 R6 2.05379 0.00004 -0.00002 0.00012 0.00010 2.05389 R7 2.04772 0.00000 -0.00001 0.00002 0.00000 2.04772 R8 2.48713 -0.00001 0.00004 -0.00010 -0.00006 2.48707 R9 2.03531 -0.00001 -0.00001 -0.00001 -0.00002 2.03530 R10 2.02837 0.00001 0.00001 0.00001 0.00003 2.02840 R11 2.03069 -0.00001 0.00002 -0.00004 -0.00002 2.03067 R12 2.48713 -0.00001 0.00004 -0.00010 -0.00006 2.48707 R13 2.02837 0.00001 0.00001 0.00001 0.00003 2.02840 R14 2.03069 -0.00001 0.00002 -0.00004 -0.00002 2.03067 R15 2.03531 -0.00001 -0.00001 -0.00001 -0.00002 2.03530 A1 1.94374 -0.00002 -0.00001 -0.00001 -0.00002 1.94373 A2 1.90241 0.00000 -0.00022 0.00015 -0.00007 1.90234 A3 1.89827 -0.00001 -0.00012 0.00020 0.00008 1.89835 A4 1.92543 0.00000 0.00003 -0.00012 -0.00008 1.92535 A5 1.91290 0.00004 0.00032 -0.00003 0.00029 1.91319 A6 1.87974 -0.00002 0.00000 -0.00020 -0.00020 1.87954 A7 1.94374 -0.00002 -0.00001 -0.00001 -0.00002 1.94373 A8 1.89827 -0.00001 -0.00012 0.00020 0.00008 1.89835 A9 1.90241 0.00000 -0.00022 0.00015 -0.00007 1.90234 A10 1.91290 0.00004 0.00032 -0.00003 0.00029 1.91319 A11 1.92543 0.00000 0.00003 -0.00012 -0.00008 1.92535 A12 1.87974 -0.00002 0.00000 -0.00020 -0.00020 1.87954 A13 2.17727 0.00005 0.00012 0.00002 0.00014 2.17741 A14 2.01661 -0.00003 -0.00004 -0.00006 -0.00010 2.01652 A15 2.08915 -0.00002 -0.00007 0.00005 -0.00003 2.08913 A16 2.12676 0.00002 0.00009 0.00001 0.00010 2.12686 A17 2.12596 -0.00001 0.00002 -0.00006 -0.00004 2.12592 A18 2.03046 -0.00002 -0.00011 0.00006 -0.00005 2.03041 A19 2.12676 0.00002 0.00009 0.00001 0.00010 2.12686 A20 2.12596 -0.00001 0.00002 -0.00006 -0.00004 2.12592 A21 2.03046 -0.00002 -0.00011 0.00006 -0.00005 2.03041 A22 2.17727 0.00005 0.00012 0.00002 0.00014 2.17741 A23 2.01661 -0.00003 -0.00004 -0.00006 -0.00010 2.01652 A24 2.08915 -0.00002 -0.00007 0.00005 -0.00003 2.08913 D1 -3.08684 -0.00003 -0.00069 -0.00005 -0.00074 -3.08758 D2 -0.97694 0.00000 -0.00038 0.00004 -0.00034 -0.97729 D3 1.06802 -0.00002 -0.00058 0.00000 -0.00058 1.06744 D4 1.06802 -0.00002 -0.00058 0.00000 -0.00058 1.06744 D5 -3.10527 0.00001 -0.00027 0.00009 -0.00018 -3.10545 D6 -1.06031 -0.00001 -0.00046 0.00005 -0.00041 -1.06072 D7 -0.97694 0.00000 -0.00038 0.00004 -0.00034 -0.97729 D8 1.13295 0.00004 -0.00008 0.00013 0.00006 1.13301 D9 -3.10527 0.00001 -0.00027 0.00009 -0.00018 -3.10545 D10 -2.00920 0.00000 0.00067 -0.00102 -0.00035 -2.00955 D11 1.11358 0.00002 0.00103 -0.00048 0.00054 1.11413 D12 0.10573 -0.00001 0.00041 -0.00092 -0.00051 0.10523 D13 -3.05467 0.00001 0.00077 -0.00038 0.00039 -3.05428 D14 2.17268 -0.00001 0.00062 -0.00125 -0.00063 2.17205 D15 -0.98773 0.00001 0.00098 -0.00071 0.00027 -0.98746 D16 -2.00920 0.00000 0.00067 -0.00102 -0.00035 -2.00955 D17 1.11358 0.00002 0.00103 -0.00048 0.00054 1.11413 D18 2.17268 -0.00001 0.00062 -0.00125 -0.00063 2.17205 D19 -0.98773 0.00001 0.00098 -0.00071 0.00027 -0.98746 D20 0.10573 -0.00001 0.00041 -0.00092 -0.00051 0.10523 D21 -3.05467 0.00001 0.00077 -0.00038 0.00039 -3.05428 D22 3.12637 0.00000 0.00012 -0.00011 0.00001 3.12638 D23 -0.01938 0.00006 0.00091 0.00060 0.00151 -0.01786 D24 0.00431 -0.00002 -0.00025 -0.00067 -0.00092 0.00340 D25 -3.14143 0.00003 0.00054 0.00004 0.00058 -3.14085 D26 3.12637 0.00000 0.00012 -0.00011 0.00001 3.12638 D27 0.00431 -0.00002 -0.00025 -0.00067 -0.00092 0.00340 D28 -0.01938 0.00006 0.00091 0.00060 0.00151 -0.01786 D29 -3.14143 0.00003 0.00054 0.00004 0.00058 -3.14085 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001266 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-2.384600D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5088 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5088 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.0868 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,11) 1.077 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,16) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3683 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0001 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.7631 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.3193 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.6011 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7014 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3683 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.7631 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.0001 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.6011 -DE/DX = 0.0 ! ! A11 A(3,2,10) 110.3193 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.7014 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.7483 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.5435 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.6996 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.8543 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.8085 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.3368 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.8543 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.8085 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.3368 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7483 -DE/DX = 0.0 ! ! A23 A(1,6,16) 115.5435 -DE/DX = 0.0 ! ! A24 A(5,6,16) 119.6996 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.863 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -55.9748 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 61.1929 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 61.1929 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -177.9189 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -60.7512 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -55.9748 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 64.9134 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -177.9189 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -115.1187 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) 63.8036 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 6.0581 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) -175.0196 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) 124.4852 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -56.5925 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -115.1187 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 63.8036 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 124.4852 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -56.5925 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 6.0581 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -175.0196 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 179.1278 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -1.1102 -DE/DX = 0.0001 ! ! D24 D(11,3,4,12) 0.2472 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.9908 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) 179.1278 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) 0.2472 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) -1.1102 -DE/DX = 0.0001 ! ! D29 D(15,5,6,16) -179.9908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086892 -0.107932 -0.001473 2 6 0 0.086892 -0.107932 1.541473 3 6 0 1.544109 -0.069473 1.930554 4 6 0 2.176974 -1.033713 2.564536 5 6 0 -2.176974 -1.033713 -1.024536 6 6 0 -1.544109 -0.069473 -0.390554 7 1 0 0.388458 -0.991858 -0.410031 8 1 0 0.422771 0.760388 -0.410668 9 1 0 -0.422771 0.760388 1.950668 10 1 0 -0.388458 -0.991858 1.950031 11 1 0 2.079497 0.818271 1.638515 12 1 0 3.220257 -0.962931 2.806752 13 1 0 1.676301 -1.933665 2.871399 14 1 0 -3.220257 -0.962931 -1.266752 15 1 0 -1.676301 -1.933665 -1.331399 16 1 0 -2.079497 0.818271 -0.098515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552701 0.000000 3 C 2.528709 1.508757 0.000000 4 C 3.544934 2.504431 1.316134 0.000000 5 C 2.504431 3.544934 4.848585 5.642543 0.000000 6 C 1.508757 2.528709 3.863242 4.848585 1.316134 7 H 1.083606 2.163477 2.768513 3.471108 2.638335 8 H 1.086820 2.162787 2.725324 3.892026 3.217811 9 H 2.162787 1.086820 2.134876 3.217811 3.892026 10 H 2.163477 1.083606 2.141493 2.638335 3.471108 11 H 2.870654 2.199487 1.077041 2.072887 5.351563 12 H 4.422034 3.485676 2.091760 1.073368 6.619205 13 H 3.833476 2.761925 2.092337 1.074594 5.553012 14 H 3.485676 4.422034 5.806912 6.619205 1.073368 15 H 2.761925 3.833476 4.948393 5.553012 1.074594 16 H 2.199487 2.870654 4.246850 5.351563 2.072887 6 7 8 9 10 6 C 0.000000 7 H 2.141493 0.000000 8 H 2.134876 1.752582 0.000000 9 H 2.725324 3.049813 2.508157 0.000000 10 H 2.768513 2.484652 3.049813 1.752582 0.000000 11 H 4.246850 3.214455 2.635762 2.522328 3.076429 12 H 5.806912 4.285746 4.598647 4.119995 3.709129 13 H 4.948393 3.648742 4.427327 3.537198 2.449316 14 H 2.091760 3.709129 4.119995 4.598647 4.285746 15 H 2.092337 2.449316 3.537198 4.427327 3.648742 16 H 1.077041 3.076429 2.522328 2.635762 3.214455 11 12 13 14 15 11 H 0.000000 12 H 2.416359 0.000000 13 H 3.042322 1.824912 0.000000 14 H 6.300845 7.620608 6.484050 0.000000 15 H 5.522641 6.484050 5.376192 1.824912 0.000000 16 H 4.507161 6.300845 5.522641 2.416359 3.042322 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 -0.431256 0.645553 -0.308438 2 6 0 0.431256 -0.645553 -0.308438 3 6 0 -0.431256 -1.882864 -0.346896 4 6 0 -0.505883 -2.775546 0.617343 5 6 0 0.505883 2.775546 0.617343 6 6 0 0.431256 1.882864 -0.346896 7 1 0 -1.058031 0.651109 0.575488 8 1 0 -1.084661 0.629462 -1.176758 9 1 0 1.084661 -0.629462 -1.176758 10 1 0 1.058031 -0.651109 0.575488 11 1 0 -1.028744 -2.005071 -1.234641 12 1 0 -1.146835 -3.633619 0.546561 13 1 0 0.074642 -2.687060 1.517296 14 1 0 1.146835 3.633619 0.546561 15 1 0 -0.074642 2.687060 1.517296 16 1 0 1.028744 2.005071 -1.234641 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4158391 1.4220429 1.3775661 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16798 -11.15762 Alpha occ. eigenvalues -- -11.15761 -1.09900 -1.05386 -0.97648 -0.86594 Alpha occ. eigenvalues -- -0.75995 -0.75534 -0.66086 -0.63385 -0.60298 Alpha occ. eigenvalues -- -0.59558 -0.54872 -0.51603 -0.50739 -0.48290 Alpha occ. eigenvalues -- -0.46336 -0.37323 -0.35178 Alpha virt. eigenvalues -- 0.18365 0.19672 0.27886 0.29809 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33667 0.35885 0.36290 0.36855 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43969 0.51373 0.52703 Alpha virt. eigenvalues -- 0.60491 0.60505 0.86234 0.89313 0.93986 Alpha virt. eigenvalues -- 0.94994 0.97512 0.99922 1.01457 1.01999 Alpha virt. eigenvalues -- 1.08625 1.10566 1.12083 1.12151 1.12690 Alpha virt. eigenvalues -- 1.16559 1.19381 1.28794 1.31670 1.34272 Alpha virt. eigenvalues -- 1.36632 1.38629 1.39105 1.41126 1.41348 Alpha virt. eigenvalues -- 1.45483 1.47154 1.62025 1.64210 1.73402 Alpha virt. eigenvalues -- 1.73434 1.79844 1.99837 2.14847 2.23381 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464795 0.233810 -0.081831 0.000818 -0.079816 0.272526 2 C 0.233810 5.464795 0.272526 -0.079816 0.000818 -0.081831 3 C -0.081831 0.272526 5.269591 0.545260 -0.000035 0.004569 4 C 0.000818 -0.079816 0.545260 5.194415 0.000000 -0.000035 5 C -0.079816 0.000818 -0.000035 0.000000 5.194415 0.545260 6 C 0.272526 -0.081831 0.004569 -0.000035 0.545260 5.269591 7 H 0.389218 -0.042637 0.000417 0.000843 0.001734 -0.047367 8 H 0.385483 -0.050083 0.000339 0.000193 0.000970 -0.048162 9 H -0.050083 0.385483 -0.048162 0.000970 0.000193 0.000339 10 H -0.042637 0.389218 -0.047367 0.001734 0.000843 0.000417 11 H -0.000072 -0.040287 0.397897 -0.040741 0.000000 -0.000063 12 H -0.000068 0.002632 -0.051339 0.396085 0.000000 0.000001 13 H 0.000054 -0.001869 -0.054729 0.399774 0.000000 -0.000002 14 H 0.002632 -0.000068 0.000001 0.000000 0.396085 -0.051339 15 H -0.001869 0.000054 -0.000002 0.000000 0.399774 -0.054729 16 H -0.040287 -0.000072 -0.000063 0.000000 -0.040741 0.397897 7 8 9 10 11 12 1 C 0.389218 0.385483 -0.050083 -0.042637 -0.000072 -0.000068 2 C -0.042637 -0.050083 0.385483 0.389218 -0.040287 0.002632 3 C 0.000417 0.000339 -0.048162 -0.047367 0.397897 -0.051339 4 C 0.000843 0.000193 0.000970 0.001734 -0.040741 0.396085 5 C 0.001734 0.000970 0.000193 0.000843 0.000000 0.000000 6 C -0.047367 -0.048162 0.000339 0.000417 -0.000063 0.000001 7 H 0.487975 -0.022493 0.003072 -0.001117 0.000191 -0.000009 8 H -0.022493 0.512195 -0.000960 0.003072 0.001577 0.000000 9 H 0.003072 -0.000960 0.512195 -0.022493 -0.000487 -0.000063 10 H -0.001117 0.003072 -0.022493 0.487975 0.002133 0.000057 11 H 0.000191 0.001577 -0.000487 0.002133 0.460042 -0.002132 12 H -0.000009 0.000000 -0.000063 0.000057 -0.002132 0.466473 13 H 0.000054 0.000004 0.000058 0.002200 0.002313 -0.021607 14 H 0.000057 -0.000063 0.000000 -0.000009 0.000000 0.000000 15 H 0.002200 0.000058 0.000004 0.000054 0.000000 0.000000 16 H 0.002133 -0.000487 0.001577 0.000191 0.000002 0.000000 13 14 15 16 1 C 0.000054 0.002632 -0.001869 -0.040287 2 C -0.001869 -0.000068 0.000054 -0.000072 3 C -0.054729 0.000001 -0.000002 -0.000063 4 C 0.399774 0.000000 0.000000 0.000000 5 C 0.000000 0.396085 0.399774 -0.040741 6 C -0.000002 -0.051339 -0.054729 0.397897 7 H 0.000054 0.000057 0.002200 0.002133 8 H 0.000004 -0.000063 0.000058 -0.000487 9 H 0.000058 0.000000 0.000004 0.001577 10 H 0.002200 -0.000009 0.000054 0.000191 11 H 0.002313 0.000000 0.000000 0.000002 12 H -0.021607 0.000000 0.000000 0.000000 13 H 0.468184 0.000000 0.000000 0.000000 14 H 0.000000 0.466473 -0.021607 -0.002132 15 H 0.000000 -0.021607 0.468184 0.002313 16 H 0.000000 -0.002132 0.002313 0.460042 Mulliken atomic charges: 1 1 C -0.452675 2 C -0.452675 3 C -0.207072 4 C -0.419500 5 C -0.419500 6 C -0.207072 7 H 0.225729 8 H 0.218355 9 H 0.218355 10 H 0.225729 11 H 0.219627 12 H 0.209970 13 H 0.205566 14 H 0.209970 15 H 0.205566 16 H 0.219627 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008591 2 C -0.008591 3 C 0.012555 4 C -0.003964 5 C -0.003964 6 C 0.012555 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2027 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9991 YY= -39.8980 ZZ= -37.1321 XY= 2.0130 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9893 YY= -0.8883 ZZ= 1.8776 XY= 2.0130 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0872 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3110 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3952 XYZ= -3.7374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9799 YYYY= -989.6336 ZZZZ= -120.6270 XXXY= -82.5449 XXXZ= 0.0000 YYYX= -33.9375 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0055 XXZZ= -39.1537 YYZZ= -179.7404 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.4487 N-N= 2.132969753721D+02 E-N=-9.647747462677D+02 KE= 2.312829158111D+02 Symmetry A KE= 1.169394566688D+02 Symmetry B KE= 1.143434591423D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 H,1,B6,6,A5,5,D4,0 H,1,B7,6,A6,5,D5,0 H,2,B8,1,A7,6,D6,0 H,2,B9,1,A8,6,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,1,A12,6,D11,0 H,5,B14,1,A13,6,D12,0 H,6,B15,5,A14,1,D13,0 Variables: B1=1.55270103 B2=1.50875676 B3=1.31613382 B4=2.50443057 B5=1.31613382 B6=1.08360642 B7=1.08681975 B8=1.08681975 B9=1.08360642 B10=1.07704087 B11=1.0733679 B12=1.07459406 B13=1.0733679 B14=1.07459406 B15=1.07704087 A1=111.36831814 A2=124.74829189 A3=119.95638469 A4=29.66969449 A5=110.31928157 A6=109.60109009 A7=108.76306791 A8=109.00005916 A9=115.54349612 A10=121.85434219 A11=121.80850442 A12=151.51818253 A13=92.1433373 A14=119.69956187 D1=-115.11872108 D2=156.3129495 D3=76.70597034 D4=6.05808007 D5=124.48519145 D6=-55.97480028 D7=61.19287098 D8=63.80359694 D9=179.12775226 D10=-1.11017255 D11=-1.55373078 D12=179.05591515 D13=-178.8805982 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Feb-2009|0||# opt freq hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-0.0868917176,-0.1 079319111,-0.0014725849|C,0.0868917179,-0.1079319112,1.5414725849|C,1. 5441094377,-0.0694733715,1.9305540935|C,2.1769739623,-1.0337130501,2.5 645356141|C,-2.176973962,-1.0337130497,-1.0245356142|C,-1.5441094374,- 0.0694733712,-0.3905540934|H,0.3884584301,-0.9918578019,-0.4100311817| H,0.4227711518,0.7603882056,-0.4106682514|H,-0.4227711515,0.7603882053 ,1.9506682517|H,-0.3884584298,-0.9918578021,1.9500311816|H,2.079497025 2,0.8182711447,1.638514997|H,3.2202570631,-0.9629307693,2.8067522506|H ,1.6763010284,-1.9336653283,2.8713986357|H,-3.2202570629,-0.9629307688 ,-1.2667522507|H,-1.6763010282,-1.9336653279,-1.331398636|H,-2.0794970 249,0.8182711449,-0.0985149967||Version=IA32W-G03RevE.01|State=1-A|HF= -231.6926021|RMSD=4.287e-009|RMSF=5.173e-005|Thermal=0.|Dipole=0.,0.07 97474,0.|PG=C02 [X(C6H10)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 14:14:47 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: anti_15hexadieneinput.chk Charge = 0 Multiplicity = 1 C,0,-0.0868917176,-0.1079319111,-0.0014725849 C,0,0.0868917179,-0.1079319112,1.5414725849 C,0,1.5441094377,-0.0694733715,1.9305540935 C,0,2.1769739623,-1.0337130501,2.5645356141 C,0,-2.176973962,-1.0337130497,-1.0245356142 C,0,-1.5441094374,-0.0694733712,-0.3905540934 H,0,0.3884584301,-0.9918578019,-0.4100311817 H,0,0.4227711518,0.7603882056,-0.4106682514 H,0,-0.4227711515,0.7603882053,1.9506682517 H,0,-0.3884584298,-0.9918578021,1.9500311816 H,0,2.0794970252,0.8182711447,1.638514997 H,0,3.2202570631,-0.9629307693,2.8067522506 H,0,1.6763010284,-1.9336653283,2.8713986357 H,0,-3.2202570629,-0.9629307688,-1.2667522507 H,0,-1.6763010282,-1.9336653279,-1.331398636 H,0,-2.0794970249,0.8182711449,-0.0985149967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5088 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0836 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5088 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0868 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0836 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3161 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.077 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0734 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0746 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3161 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.077 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.3683 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.0001 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 108.7631 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.3193 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.6011 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.7014 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3683 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 108.7631 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 109.0001 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 109.6011 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 110.3193 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 107.7014 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 124.7483 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 115.5435 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 119.6996 calculate D2E/DX2 analytically ! ! A16 A(3,4,12) 121.8543 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 121.8085 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 116.3368 calculate D2E/DX2 analytically ! ! A19 A(6,5,14) 121.8543 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 121.8085 calculate D2E/DX2 analytically ! ! A21 A(14,5,15) 116.3368 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 124.7483 calculate D2E/DX2 analytically ! ! A23 A(1,6,16) 115.5435 calculate D2E/DX2 analytically ! ! A24 A(5,6,16) 119.6996 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -176.863 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -55.9748 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,10) 61.1929 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 61.1929 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,9) -177.9189 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,10) -60.7512 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -55.9748 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,9) 64.9134 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,10) -177.9189 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -115.1187 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,16) 63.8036 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) 6.0581 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,16) -175.0196 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,5) 124.4852 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -56.5925 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -115.1187 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 63.8036 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,4) 124.4852 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,11) -56.5925 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,4) 6.0581 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,11) -175.0196 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) 179.1278 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,13) -1.1102 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,12) 0.2472 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,13) -179.9908 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,1) 179.1278 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,16) 0.2472 calculate D2E/DX2 analytically ! ! D28 D(15,5,6,1) -1.1102 calculate D2E/DX2 analytically ! ! D29 D(15,5,6,16) -179.9908 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086892 -0.107932 -0.001473 2 6 0 0.086892 -0.107932 1.541473 3 6 0 1.544109 -0.069473 1.930554 4 6 0 2.176974 -1.033713 2.564536 5 6 0 -2.176974 -1.033713 -1.024536 6 6 0 -1.544109 -0.069473 -0.390554 7 1 0 0.388458 -0.991858 -0.410031 8 1 0 0.422771 0.760388 -0.410668 9 1 0 -0.422771 0.760388 1.950668 10 1 0 -0.388458 -0.991858 1.950031 11 1 0 2.079497 0.818271 1.638515 12 1 0 3.220257 -0.962931 2.806752 13 1 0 1.676301 -1.933665 2.871399 14 1 0 -3.220257 -0.962931 -1.266752 15 1 0 -1.676301 -1.933665 -1.331399 16 1 0 -2.079497 0.818271 -0.098515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552701 0.000000 3 C 2.528709 1.508757 0.000000 4 C 3.544934 2.504431 1.316134 0.000000 5 C 2.504431 3.544934 4.848585 5.642543 0.000000 6 C 1.508757 2.528709 3.863242 4.848585 1.316134 7 H 1.083606 2.163477 2.768513 3.471108 2.638335 8 H 1.086820 2.162787 2.725324 3.892026 3.217811 9 H 2.162787 1.086820 2.134876 3.217811 3.892026 10 H 2.163477 1.083606 2.141493 2.638335 3.471108 11 H 2.870654 2.199487 1.077041 2.072887 5.351563 12 H 4.422034 3.485676 2.091760 1.073368 6.619205 13 H 3.833476 2.761925 2.092337 1.074594 5.553012 14 H 3.485676 4.422034 5.806912 6.619205 1.073368 15 H 2.761925 3.833476 4.948393 5.553012 1.074594 16 H 2.199487 2.870654 4.246850 5.351563 2.072887 6 7 8 9 10 6 C 0.000000 7 H 2.141493 0.000000 8 H 2.134876 1.752582 0.000000 9 H 2.725324 3.049813 2.508157 0.000000 10 H 2.768513 2.484652 3.049813 1.752582 0.000000 11 H 4.246850 3.214455 2.635762 2.522328 3.076429 12 H 5.806912 4.285746 4.598647 4.119995 3.709129 13 H 4.948393 3.648742 4.427327 3.537198 2.449316 14 H 2.091760 3.709129 4.119995 4.598647 4.285746 15 H 2.092337 2.449316 3.537198 4.427327 3.648742 16 H 1.077041 3.076429 2.522328 2.635762 3.214455 11 12 13 14 15 11 H 0.000000 12 H 2.416359 0.000000 13 H 3.042322 1.824912 0.000000 14 H 6.300845 7.620608 6.484050 0.000000 15 H 5.522641 6.484050 5.376192 1.824912 0.000000 16 H 4.507161 6.300845 5.522641 2.416359 3.042322 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 -0.431256 0.645553 -0.308438 2 6 0 0.431256 -0.645553 -0.308438 3 6 0 -0.431256 -1.882864 -0.346896 4 6 0 -0.505883 -2.775546 0.617343 5 6 0 0.505883 2.775546 0.617343 6 6 0 0.431256 1.882864 -0.346896 7 1 0 -1.058031 0.651109 0.575488 8 1 0 -1.084661 0.629462 -1.176758 9 1 0 1.084661 -0.629462 -1.176758 10 1 0 1.058031 -0.651109 0.575488 11 1 0 -1.028744 -2.005071 -1.234641 12 1 0 -1.146835 -3.633619 0.546561 13 1 0 0.074642 -2.687060 1.517296 14 1 0 1.146835 3.633619 0.546561 15 1 0 -0.074642 2.687060 1.517296 16 1 0 1.028744 2.005071 -1.234641 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4158391 1.4220429 1.3775661 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 213.2969753721 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 checkpoint file: anti_15hexadieneinput.chk Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -231.692602130 A.U. after 1 cycles Convg = 0.8025D-09 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652246. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 16 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.49D-15 Conv= 1.00D-12. Inverted reduced A of dimension 182 with in-core refinement. Isotropic polarizability for W= 0.000000 57.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16798 -11.15762 Alpha occ. eigenvalues -- -11.15761 -1.09900 -1.05386 -0.97648 -0.86594 Alpha occ. eigenvalues -- -0.75995 -0.75534 -0.66086 -0.63385 -0.60298 Alpha occ. eigenvalues -- -0.59558 -0.54872 -0.51603 -0.50739 -0.48290 Alpha occ. eigenvalues -- -0.46336 -0.37323 -0.35178 Alpha virt. eigenvalues -- 0.18365 0.19672 0.27886 0.29809 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33667 0.35885 0.36290 0.36855 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43969 0.51373 0.52703 Alpha virt. eigenvalues -- 0.60491 0.60505 0.86234 0.89313 0.93986 Alpha virt. eigenvalues -- 0.94994 0.97512 0.99922 1.01457 1.01999 Alpha virt. eigenvalues -- 1.08625 1.10566 1.12083 1.12151 1.12690 Alpha virt. eigenvalues -- 1.16559 1.19381 1.28794 1.31670 1.34272 Alpha virt. eigenvalues -- 1.36632 1.38629 1.39105 1.41126 1.41348 Alpha virt. eigenvalues -- 1.45483 1.47154 1.62025 1.64210 1.73402 Alpha virt. eigenvalues -- 1.73434 1.79844 1.99837 2.14847 2.23381 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464795 0.233810 -0.081831 0.000818 -0.079816 0.272526 2 C 0.233810 5.464795 0.272526 -0.079816 0.000818 -0.081831 3 C -0.081831 0.272526 5.269591 0.545260 -0.000035 0.004569 4 C 0.000818 -0.079816 0.545260 5.194415 0.000000 -0.000035 5 C -0.079816 0.000818 -0.000035 0.000000 5.194415 0.545260 6 C 0.272526 -0.081831 0.004569 -0.000035 0.545260 5.269591 7 H 0.389218 -0.042637 0.000417 0.000843 0.001734 -0.047367 8 H 0.385483 -0.050083 0.000339 0.000193 0.000970 -0.048162 9 H -0.050083 0.385483 -0.048162 0.000970 0.000193 0.000339 10 H -0.042637 0.389218 -0.047367 0.001734 0.000843 0.000417 11 H -0.000072 -0.040287 0.397897 -0.040741 0.000000 -0.000063 12 H -0.000068 0.002632 -0.051339 0.396085 0.000000 0.000001 13 H 0.000054 -0.001869 -0.054729 0.399774 0.000000 -0.000002 14 H 0.002632 -0.000068 0.000001 0.000000 0.396085 -0.051339 15 H -0.001869 0.000054 -0.000002 0.000000 0.399774 -0.054729 16 H -0.040287 -0.000072 -0.000063 0.000000 -0.040741 0.397897 7 8 9 10 11 12 1 C 0.389218 0.385483 -0.050083 -0.042637 -0.000072 -0.000068 2 C -0.042637 -0.050083 0.385483 0.389218 -0.040287 0.002632 3 C 0.000417 0.000339 -0.048162 -0.047367 0.397897 -0.051339 4 C 0.000843 0.000193 0.000970 0.001734 -0.040741 0.396085 5 C 0.001734 0.000970 0.000193 0.000843 0.000000 0.000000 6 C -0.047367 -0.048162 0.000339 0.000417 -0.000063 0.000001 7 H 0.487975 -0.022493 0.003072 -0.001117 0.000191 -0.000009 8 H -0.022493 0.512195 -0.000960 0.003072 0.001577 0.000000 9 H 0.003072 -0.000960 0.512195 -0.022493 -0.000487 -0.000063 10 H -0.001117 0.003072 -0.022493 0.487975 0.002133 0.000057 11 H 0.000191 0.001577 -0.000487 0.002133 0.460042 -0.002132 12 H -0.000009 0.000000 -0.000063 0.000057 -0.002132 0.466473 13 H 0.000054 0.000004 0.000058 0.002200 0.002313 -0.021607 14 H 0.000057 -0.000063 0.000000 -0.000009 0.000000 0.000000 15 H 0.002200 0.000058 0.000004 0.000054 0.000000 0.000000 16 H 0.002133 -0.000487 0.001577 0.000191 0.000002 0.000000 13 14 15 16 1 C 0.000054 0.002632 -0.001869 -0.040287 2 C -0.001869 -0.000068 0.000054 -0.000072 3 C -0.054729 0.000001 -0.000002 -0.000063 4 C 0.399774 0.000000 0.000000 0.000000 5 C 0.000000 0.396085 0.399774 -0.040741 6 C -0.000002 -0.051339 -0.054729 0.397897 7 H 0.000054 0.000057 0.002200 0.002133 8 H 0.000004 -0.000063 0.000058 -0.000487 9 H 0.000058 0.000000 0.000004 0.001577 10 H 0.002200 -0.000009 0.000054 0.000191 11 H 0.002313 0.000000 0.000000 0.000002 12 H -0.021607 0.000000 0.000000 0.000000 13 H 0.468184 0.000000 0.000000 0.000000 14 H 0.000000 0.466473 -0.021607 -0.002132 15 H 0.000000 -0.021607 0.468184 0.002313 16 H 0.000000 -0.002132 0.002313 0.460042 Mulliken atomic charges: 1 1 C -0.452675 2 C -0.452675 3 C -0.207072 4 C -0.419500 5 C -0.419500 6 C -0.207072 7 H 0.225729 8 H 0.218355 9 H 0.218355 10 H 0.225729 11 H 0.219627 12 H 0.209970 13 H 0.205566 14 H 0.209970 15 H 0.205566 16 H 0.219627 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008591 2 C -0.008591 3 C 0.012555 4 C -0.003964 5 C -0.003964 6 C 0.012555 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.079414 2 C 0.079414 3 C 0.028420 4 C -0.144717 5 C -0.144717 6 C 0.028420 7 H -0.017676 8 H -0.023768 9 H -0.023768 10 H -0.017676 11 H 0.010090 12 H 0.031530 13 H 0.036706 14 H 0.031530 15 H 0.036706 16 H 0.010090 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037971 2 C 0.037971 3 C 0.038510 4 C -0.076480 5 C -0.076480 6 C 0.038510 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 894.9290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2027 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9991 YY= -39.8980 ZZ= -37.1321 XY= 2.0130 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9893 YY= -0.8883 ZZ= 1.8776 XY= 2.0130 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0872 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3110 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3952 XYZ= -3.7374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9799 YYYY= -989.6336 ZZZZ= -120.6270 XXXY= -82.5449 XXXZ= 0.0000 YYYX= -33.9375 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0055 XXZZ= -39.1537 YYZZ= -179.7404 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.4487 N-N= 2.132969753721D+02 E-N=-9.647747460988D+02 KE= 2.312829157487D+02 Symmetry A KE= 1.169394566417D+02 Symmetry B KE= 1.143434591070D+02 Exact polarizability: 39.793 12.513 74.521 0.000 0.000 58.022 Approx polarizability: 34.819 8.224 52.563 0.000 0.000 54.228 Full mass-weighted force constant matrix: Low frequencies --- -4.0381 -2.0746 -0.0021 -0.0003 0.0009 6.4222 Low frequencies --- 76.5246 98.5468 109.2298 Diagonal vibrational polarizability: 3.0919194 2.3567950 1.5921472 Diagonal vibrational hyperpolarizability: -0.0000310 -0.0004402 -35.0281387 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 76.5246 98.5468 109.2295 Red. masses -- 2.8500 2.0367 2.4972 Frc consts -- 0.0098 0.0117 0.0176 IR Inten -- 0.0142 0.0036 0.1359 Raman Activ -- 10.7472 6.9965 2.7150 Depolar (P) -- 0.7332 0.7498 0.7500 Depolar (U) -- 0.8461 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.14 -0.05 -0.03 0.11 0.09 -0.07 0.16 2 6 0.03 0.02 -0.14 0.05 0.03 0.11 0.09 -0.07 -0.16 3 6 0.06 -0.01 -0.02 0.13 -0.02 -0.07 0.03 -0.03 -0.08 4 6 -0.02 0.18 0.16 -0.10 0.02 -0.04 -0.11 0.10 0.04 5 6 0.02 -0.18 0.16 0.10 -0.02 -0.04 -0.11 0.10 -0.04 6 6 -0.06 0.01 -0.02 -0.13 0.02 -0.07 0.03 -0.03 0.08 7 1 -0.07 -0.09 -0.17 0.04 -0.02 0.17 0.27 -0.17 0.29 8 1 0.02 0.00 -0.18 -0.13 -0.13 0.17 -0.11 0.00 0.30 9 1 -0.02 0.00 -0.18 0.13 0.13 0.17 -0.11 0.00 -0.30 10 1 0.07 0.09 -0.17 -0.04 0.02 0.17 0.27 -0.17 -0.29 11 1 0.15 -0.19 -0.05 0.37 -0.09 -0.22 0.06 -0.10 -0.09 12 1 -0.01 0.16 0.27 -0.05 -0.01 -0.18 -0.18 0.15 0.12 13 1 -0.11 0.37 0.19 -0.35 0.09 0.11 -0.15 0.17 0.06 14 1 0.01 -0.16 0.27 0.05 0.01 -0.18 -0.18 0.15 -0.12 15 1 0.11 -0.37 0.19 0.35 -0.09 0.11 -0.15 0.17 -0.06 16 1 -0.15 0.19 -0.05 -0.37 0.09 -0.22 0.06 -0.10 0.09 4 5 6 B A A Frequencies -- 245.5033 376.9117 467.7993 Red. masses -- 1.8926 2.7014 1.9810 Frc consts -- 0.0672 0.2261 0.2554 IR Inten -- 0.3155 0.0645 0.0030 Raman Activ -- 2.9997 9.6102 5.3025 Depolar (P) -- 0.7500 0.4959 0.3640 Depolar (U) -- 0.8571 0.6630 0.5337 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.02 -0.07 -0.08 0.06 0.09 0.03 0.08 2 6 0.13 -0.04 0.02 0.07 0.08 0.06 -0.09 -0.03 0.08 3 6 -0.06 0.08 0.08 0.02 0.19 -0.01 -0.09 -0.01 -0.10 4 6 -0.06 -0.03 -0.03 0.03 0.15 -0.06 0.07 0.08 -0.01 5 6 -0.06 -0.03 0.03 -0.03 -0.15 -0.06 -0.07 -0.08 -0.01 6 6 -0.06 0.08 -0.08 -0.02 -0.19 -0.01 0.09 0.01 -0.10 7 1 0.14 -0.06 -0.01 -0.02 -0.09 0.09 0.24 0.17 0.19 8 1 0.10 -0.14 0.00 -0.09 -0.16 0.08 -0.09 0.03 0.21 9 1 0.10 -0.14 0.00 0.09 0.16 0.08 0.09 -0.03 0.21 10 1 0.14 -0.06 0.01 0.02 0.09 0.09 -0.24 -0.17 0.19 11 1 -0.27 0.31 0.19 -0.17 0.40 0.09 -0.01 -0.12 -0.14 12 1 -0.26 0.12 -0.02 -0.14 0.27 0.01 0.27 -0.08 0.16 13 1 0.14 -0.29 -0.13 0.23 -0.01 -0.17 0.08 0.37 -0.04 14 1 -0.26 0.12 0.02 0.14 -0.27 0.01 -0.27 0.08 0.16 15 1 0.14 -0.29 0.13 -0.23 0.01 -0.17 -0.08 -0.37 -0.04 16 1 -0.27 0.31 -0.19 0.17 -0.40 0.09 0.01 0.12 -0.14 7 8 9 B A B Frequencies -- 478.4943 688.4506 741.1249 Red. masses -- 1.8386 1.5076 1.4855 Frc consts -- 0.2480 0.4210 0.4807 IR Inten -- 1.4741 7.3885 28.3055 Raman Activ -- 0.2316 14.9990 7.1887 Depolar (P) -- 0.7500 0.5225 0.7500 Depolar (U) -- 0.8571 0.6863 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.04 -0.05 0.04 0.00 0.05 -0.04 -0.01 2 6 -0.01 0.09 -0.04 0.05 -0.04 0.00 0.05 -0.04 0.01 3 6 0.08 0.01 0.10 0.04 -0.11 -0.07 -0.10 0.07 0.04 4 6 -0.05 -0.09 0.00 -0.02 -0.02 0.03 0.02 0.01 -0.02 5 6 -0.05 -0.09 0.00 0.02 0.02 0.03 0.02 0.01 0.02 6 6 0.08 0.01 -0.10 -0.04 0.11 -0.07 -0.10 0.07 -0.04 7 1 0.20 0.19 0.19 0.13 0.04 0.13 0.12 -0.10 0.04 8 1 -0.22 0.07 0.20 -0.21 -0.05 0.13 -0.03 -0.21 0.06 9 1 -0.22 0.07 -0.20 0.21 0.05 0.13 -0.03 -0.21 -0.06 10 1 0.20 0.19 -0.19 -0.13 -0.04 0.13 0.12 -0.10 -0.04 11 1 0.18 -0.03 0.04 -0.19 0.03 0.07 0.14 -0.06 -0.11 12 1 -0.03 -0.09 -0.27 -0.34 0.20 0.30 0.40 -0.27 -0.19 13 1 -0.25 -0.24 0.14 0.25 -0.11 -0.13 -0.20 0.22 0.10 14 1 -0.03 -0.09 0.27 0.34 -0.20 0.30 0.40 -0.27 0.19 15 1 -0.25 -0.24 -0.14 -0.25 0.11 -0.13 -0.20 0.22 -0.10 16 1 0.18 -0.03 -0.04 0.19 -0.03 0.07 0.14 -0.06 0.11 10 11 12 A B A Frequencies -- 859.5223 971.8565 1032.5222 Red. masses -- 1.2354 3.2582 2.0676 Frc consts -- 0.5377 1.8131 1.2987 IR Inten -- 0.7559 0.3401 0.4158 Raman Activ -- 0.3444 0.5482 7.5772 Depolar (P) -- 0.0198 0.7500 0.2214 Depolar (U) -- 0.0389 0.8571 0.3625 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.08 0.14 0.20 0.03 0.14 0.10 0.01 2 6 -0.01 0.02 -0.08 0.14 0.20 -0.03 -0.14 -0.10 0.01 3 6 -0.01 0.03 0.04 -0.12 -0.10 -0.05 0.09 0.03 0.01 4 6 0.00 -0.01 0.01 -0.05 -0.11 0.04 0.06 0.06 -0.01 5 6 0.00 0.01 0.01 -0.05 -0.11 -0.04 -0.06 -0.06 -0.01 6 6 0.01 -0.03 0.04 -0.12 -0.10 0.05 -0.09 -0.03 0.01 7 1 0.40 -0.19 0.20 0.05 0.12 -0.04 0.09 0.25 -0.02 8 1 -0.37 0.16 0.21 0.24 0.22 -0.04 0.15 0.15 0.00 9 1 0.37 -0.16 0.21 0.24 0.22 0.04 -0.15 -0.15 0.00 10 1 -0.40 0.19 0.20 0.05 0.12 0.04 -0.09 -0.25 -0.02 11 1 0.00 -0.06 0.04 -0.11 -0.11 -0.06 0.02 -0.10 0.07 12 1 0.04 -0.02 -0.15 0.11 -0.26 0.35 -0.25 0.32 -0.26 13 1 -0.07 -0.10 0.07 0.05 0.18 -0.05 -0.06 -0.27 0.10 14 1 -0.04 0.02 -0.15 0.11 -0.26 -0.35 0.25 -0.32 -0.26 15 1 0.07 0.10 0.07 0.05 0.18 0.05 0.06 0.27 0.10 16 1 0.00 0.06 0.04 -0.11 -0.11 0.06 -0.02 0.10 0.07 13 14 15 A B B Frequencies -- 1062.8029 1069.3759 1112.3964 Red. masses -- 3.5464 1.2853 1.2391 Frc consts -- 2.3602 0.8660 0.9034 IR Inten -- 4.9970 7.4054 122.0774 Raman Activ -- 26.7279 0.1164 0.5386 Depolar (P) -- 0.4481 0.7500 0.7500 Depolar (U) -- 0.6189 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.27 -0.01 0.01 0.01 0.10 0.00 0.00 0.00 2 6 0.20 -0.27 -0.01 0.01 0.01 -0.10 0.00 0.00 0.00 3 6 0.00 0.05 0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 4 6 0.00 0.03 -0.01 0.02 0.02 0.04 0.08 -0.05 -0.04 5 6 0.00 -0.03 -0.01 0.02 0.02 -0.04 0.08 -0.05 0.04 6 6 0.00 -0.05 0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 7 1 -0.13 0.22 0.04 -0.26 -0.18 -0.10 -0.01 -0.02 0.00 8 1 -0.20 0.40 -0.01 0.28 0.10 -0.11 0.02 0.00 -0.01 9 1 0.20 -0.40 -0.01 0.28 0.10 0.11 0.02 0.00 0.01 10 1 0.13 -0.22 0.04 -0.26 -0.18 0.10 -0.01 -0.02 0.00 11 1 0.10 0.13 -0.04 -0.13 -0.23 0.11 -0.18 0.09 0.10 12 1 0.22 -0.12 -0.11 0.04 0.03 -0.31 -0.24 0.18 0.12 13 1 0.00 0.09 -0.02 -0.12 -0.25 0.15 -0.43 0.28 0.26 14 1 -0.22 0.12 -0.11 0.04 0.03 0.31 -0.24 0.18 -0.12 15 1 0.00 -0.09 -0.02 -0.12 -0.25 -0.15 -0.43 0.28 -0.26 16 1 -0.10 -0.13 -0.04 -0.13 -0.23 -0.11 -0.18 0.09 -0.10 16 17 18 A A B Frequencies -- 1112.7127 1160.4696 1167.1861 Red. masses -- 1.2410 1.1654 1.2165 Frc consts -- 0.9053 0.9247 0.9764 IR Inten -- 26.0482 1.1331 4.4912 Raman Activ -- 2.4419 6.0037 2.1093 Depolar (P) -- 0.7104 0.7465 0.7500 Depolar (U) -- 0.8307 0.8548 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 2 6 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 3 6 -0.01 0.01 0.01 -0.03 0.04 0.04 0.07 -0.04 -0.03 4 6 0.07 -0.06 -0.04 0.02 -0.04 -0.03 -0.04 0.02 0.02 5 6 -0.07 0.06 -0.04 -0.02 0.04 -0.03 -0.04 0.02 -0.02 6 6 0.01 -0.01 0.01 0.03 -0.04 0.04 0.07 -0.04 0.03 7 1 -0.01 0.00 0.00 0.01 -0.14 0.00 0.02 0.02 0.01 8 1 -0.03 0.03 0.01 0.03 0.16 -0.01 -0.01 0.06 0.00 9 1 0.03 -0.03 0.01 -0.03 -0.16 -0.01 -0.01 0.06 0.00 10 1 0.01 0.00 0.00 -0.01 0.14 0.00 0.02 0.02 -0.01 11 1 -0.16 0.14 0.09 0.43 -0.12 -0.24 -0.40 0.33 0.23 12 1 -0.22 0.15 0.15 -0.24 0.14 0.27 0.29 -0.22 -0.13 13 1 -0.43 0.32 0.24 0.14 0.05 -0.12 -0.09 0.10 0.04 14 1 0.22 -0.15 0.15 0.24 -0.14 0.27 0.29 -0.22 0.13 15 1 0.43 -0.32 0.24 -0.14 -0.05 -0.12 -0.09 0.10 -0.04 16 1 0.16 -0.14 0.09 -0.43 0.12 -0.24 -0.40 0.33 -0.23 19 20 21 A B A Frequencies -- 1205.2341 1293.8741 1379.9436 Red. masses -- 1.4974 1.8856 1.3473 Frc consts -- 1.2816 1.8599 1.5116 IR Inten -- 0.3544 3.6164 0.4537 Raman Activ -- 8.8769 4.1810 3.9905 Depolar (P) -- 0.3602 0.7500 0.5752 Depolar (U) -- 0.5296 0.8571 0.7303 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.00 -0.03 -0.05 0.13 0.03 0.01 -0.06 2 6 -0.09 -0.02 0.00 -0.03 -0.05 -0.13 -0.03 -0.01 -0.06 3 6 0.10 -0.01 0.01 0.06 0.07 0.08 0.04 0.06 0.05 4 6 -0.06 -0.01 -0.02 -0.05 -0.06 -0.02 -0.03 -0.05 -0.01 5 6 0.06 0.01 -0.02 -0.05 -0.06 0.02 0.03 0.05 -0.01 6 6 -0.10 0.01 0.01 0.06 0.07 -0.08 -0.04 -0.06 0.05 7 1 0.06 -0.22 -0.02 -0.31 -0.01 -0.08 0.14 0.48 0.01 8 1 0.08 0.31 0.00 0.22 0.08 -0.07 -0.08 -0.39 0.03 9 1 -0.08 -0.31 0.00 0.22 0.08 0.07 0.08 0.39 0.03 10 1 -0.06 0.22 -0.02 -0.31 -0.01 0.08 -0.14 -0.48 0.01 11 1 -0.06 0.42 0.06 0.20 0.25 -0.04 0.10 0.07 0.01 12 1 0.13 -0.16 0.16 0.07 -0.16 0.28 0.04 -0.11 0.19 13 1 0.08 0.22 -0.12 0.06 0.25 -0.11 0.03 0.10 -0.05 14 1 -0.13 0.16 0.16 0.07 -0.16 -0.28 -0.04 0.11 0.19 15 1 -0.08 -0.22 -0.12 0.06 0.25 0.11 -0.03 -0.10 -0.05 16 1 0.06 -0.42 0.06 0.20 0.25 0.04 -0.10 -0.07 0.01 22 23 24 B B A Frequencies -- 1429.2922 1443.4406 1465.6751 Red. masses -- 1.2780 1.1024 1.2705 Frc consts -- 1.5383 1.3532 1.6081 IR Inten -- 0.1583 0.0115 0.2582 Raman Activ -- 4.2714 48.9058 23.1665 Depolar (P) -- 0.7500 0.7500 0.1797 Depolar (U) -- 0.8571 0.8571 0.3047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.00 0.01 -0.01 0.04 0.01 0.00 -0.01 2 6 -0.03 0.09 0.00 0.01 -0.01 -0.04 -0.01 0.00 -0.01 3 6 0.05 0.00 0.01 0.00 -0.02 0.01 -0.04 -0.01 -0.05 4 6 -0.02 -0.01 -0.02 -0.01 0.02 -0.03 0.04 -0.01 0.08 5 6 -0.02 -0.01 0.02 -0.01 0.02 0.03 -0.04 0.01 0.08 6 6 0.05 0.00 -0.01 0.00 -0.02 -0.01 0.04 0.01 -0.05 7 1 -0.01 -0.41 0.02 -0.08 0.53 -0.02 0.02 0.05 -0.01 8 1 0.02 -0.52 -0.01 0.08 -0.35 0.00 -0.01 -0.03 0.00 9 1 0.02 -0.52 0.01 0.08 -0.35 0.00 0.01 0.03 0.00 10 1 -0.01 -0.41 -0.02 -0.08 0.53 0.02 -0.02 -0.05 -0.01 11 1 -0.07 -0.12 0.10 -0.10 -0.18 0.10 0.19 0.51 -0.29 12 1 -0.01 -0.02 0.08 -0.02 0.04 -0.08 0.01 0.00 0.01 13 1 0.04 0.05 -0.06 0.03 0.11 -0.07 -0.08 -0.26 0.18 14 1 -0.01 -0.02 -0.08 -0.02 0.04 0.08 -0.01 0.00 0.01 15 1 0.04 0.05 0.06 0.03 0.11 0.07 0.08 0.26 0.18 16 1 -0.07 -0.12 -0.10 -0.10 -0.18 -0.10 -0.19 -0.51 -0.29 25 26 27 B A A Frequencies -- 1473.8450 1497.5571 1613.6659 Red. masses -- 1.2565 1.3142 1.1779 Frc consts -- 1.6081 1.7365 1.8071 IR Inten -- 0.7575 2.2533 2.8217 Raman Activ -- 3.0890 11.8481 25.9398 Depolar (P) -- 0.7500 0.5589 0.3638 Depolar (U) -- 0.8571 0.7170 0.5335 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 -0.02 -0.11 0.00 0.01 -0.02 -0.01 2 6 0.01 -0.02 0.03 0.02 0.11 0.00 -0.01 0.02 -0.01 3 6 0.03 0.02 0.06 0.01 0.00 -0.01 -0.02 -0.06 0.05 4 6 -0.03 0.00 -0.06 -0.01 0.00 0.00 0.01 -0.01 0.02 5 6 -0.03 0.00 0.06 0.01 0.00 0.00 -0.01 0.01 0.02 6 6 0.03 0.02 -0.06 -0.01 0.00 -0.01 0.02 0.06 0.05 7 1 0.07 -0.09 0.01 -0.08 0.46 -0.04 -0.09 0.08 -0.08 8 1 -0.04 0.32 0.00 -0.07 0.50 0.02 -0.13 -0.05 0.09 9 1 -0.04 0.32 0.00 0.07 -0.50 0.02 0.13 0.05 0.09 10 1 0.07 -0.09 -0.01 0.08 -0.46 -0.04 0.09 -0.08 -0.08 11 1 -0.15 -0.46 0.25 -0.01 -0.03 0.01 0.09 0.17 -0.06 12 1 0.00 -0.02 0.01 0.00 -0.01 0.06 -0.14 0.15 -0.43 13 1 0.06 0.23 -0.15 0.01 -0.05 0.00 0.17 0.36 -0.14 14 1 0.00 -0.02 -0.01 0.00 0.01 0.06 0.14 -0.15 -0.43 15 1 0.06 0.23 0.15 -0.01 0.05 0.00 -0.17 -0.36 -0.14 16 1 -0.15 -0.46 -0.25 0.01 0.03 0.01 -0.09 -0.17 -0.06 28 29 30 B A B Frequencies -- 1616.4307 1646.4438 1655.8000 Red. masses -- 1.1780 1.0885 1.0990 Frc consts -- 1.8135 1.7385 1.7753 IR Inten -- 0.0538 2.9692 11.4089 Raman Activ -- 12.7317 21.4797 0.8835 Depolar (P) -- 0.7500 0.7445 0.7500 Depolar (U) -- 0.8571 0.8535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.05 -0.02 0.00 -0.06 -0.01 0.00 2 6 0.01 -0.02 0.01 0.05 0.02 0.00 -0.06 -0.01 0.00 3 6 0.02 0.07 -0.04 0.00 -0.02 0.01 0.00 0.01 -0.01 4 6 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.02 0.07 0.04 0.00 0.02 0.01 0.00 0.01 0.01 7 1 -0.06 0.11 -0.05 0.39 0.07 0.29 0.39 0.05 0.30 8 1 -0.09 -0.04 0.06 0.37 0.03 -0.30 0.38 0.01 -0.31 9 1 -0.09 -0.04 -0.06 -0.37 -0.03 -0.30 0.38 0.01 0.31 10 1 -0.06 0.11 0.05 -0.39 -0.07 0.29 0.39 0.05 -0.30 11 1 -0.09 -0.17 0.06 0.01 0.05 -0.01 0.00 -0.02 0.00 12 1 0.14 -0.16 0.44 -0.03 0.04 -0.11 0.02 -0.02 0.08 13 1 -0.18 -0.36 0.14 0.04 0.09 -0.03 -0.03 -0.07 0.02 14 1 0.14 -0.16 -0.44 0.03 -0.04 -0.11 0.02 -0.02 -0.08 15 1 -0.18 -0.36 -0.14 -0.04 -0.09 -0.03 -0.03 -0.07 -0.02 16 1 -0.09 -0.17 -0.06 -0.01 -0.05 -0.01 0.00 -0.02 0.00 31 32 33 A B A Frequencies -- 1855.8979 1858.0675 3192.3191 Red. masses -- 3.9975 4.0664 1.0607 Frc consts -- 8.1123 8.2715 6.3687 IR Inten -- 6.4102 10.1776 9.1182 Raman Activ -- 46.1643 7.1682 130.0264 Depolar (P) -- 0.1044 0.7500 0.1052 Depolar (U) -- 0.1890 0.8571 0.1903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.01 0.03 0.02 -0.04 0.00 -0.02 2 6 0.00 -0.02 0.02 0.01 0.03 -0.02 0.04 0.00 -0.02 3 6 0.04 0.20 -0.18 -0.04 -0.20 0.18 0.00 0.00 0.00 4 6 -0.02 -0.17 0.18 0.02 0.17 -0.18 0.00 0.00 0.00 5 6 0.02 0.17 0.18 0.02 0.17 0.18 0.00 0.00 0.00 6 6 -0.04 -0.20 -0.18 -0.04 -0.20 -0.18 0.00 0.00 0.00 7 1 -0.04 -0.09 -0.02 -0.04 -0.12 -0.02 0.17 0.00 -0.27 8 1 0.04 0.11 -0.01 0.04 0.08 -0.01 0.37 0.01 0.51 9 1 -0.04 -0.11 -0.01 0.04 0.08 0.01 -0.37 -0.01 0.51 10 1 0.04 0.09 -0.02 -0.04 -0.12 0.02 -0.17 0.00 -0.27 11 1 -0.17 -0.23 -0.02 0.17 0.23 0.02 -0.02 0.00 -0.02 12 1 -0.20 -0.05 -0.27 0.19 0.05 0.27 0.00 0.00 0.00 13 1 0.22 0.30 0.02 -0.22 -0.30 -0.02 0.00 0.00 0.01 14 1 0.20 0.05 -0.27 0.19 0.05 -0.27 0.00 0.00 0.00 15 1 -0.22 -0.30 0.02 -0.22 -0.30 0.02 0.00 0.00 0.01 16 1 0.17 0.23 -0.02 0.17 0.23 -0.02 0.02 0.00 -0.02 34 35 36 B B A Frequencies -- 3194.6778 3238.6305 3258.7793 Red. masses -- 1.0683 1.0922 1.1004 Frc consts -- 6.4238 6.7493 6.8852 IR Inten -- 40.7588 6.8390 17.0740 Raman Activ -- 51.3124 74.9032 9.7972 Depolar (P) -- 0.7500 0.7500 0.2223 Depolar (U) -- 0.8571 0.8571 0.3638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.02 0.00 -0.06 0.01 0.00 -0.06 2 6 -0.04 0.00 0.03 0.02 0.00 0.06 -0.01 0.00 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 7 1 0.10 0.00 -0.16 -0.39 0.00 0.56 -0.36 0.01 0.50 8 1 0.40 0.01 0.55 0.11 0.01 0.13 0.19 0.00 0.23 9 1 0.40 0.01 -0.55 0.11 0.01 -0.13 -0.19 0.00 0.23 10 1 0.10 0.00 0.16 -0.39 0.00 -0.56 0.36 -0.01 0.50 11 1 0.00 0.00 0.01 0.05 0.01 0.07 -0.08 -0.01 -0.13 12 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 13 1 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.02 14 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 15 1 0.00 0.00 0.01 0.01 0.00 -0.02 0.02 0.00 -0.02 16 1 0.00 0.00 -0.01 0.05 0.01 -0.07 0.08 0.01 -0.13 37 38 39 B A B Frequencies -- 3302.5516 3303.5018 3315.5738 Red. masses -- 1.0720 1.0717 1.0816 Frc consts -- 6.8889 6.8909 7.0053 IR Inten -- 7.1960 37.9795 11.6364 Raman Activ -- 13.2018 38.3498 50.2401 Depolar (P) -- 0.7500 0.6726 0.7500 Depolar (U) -- 0.8571 0.8043 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.03 0.01 0.04 -0.02 -0.01 -0.04 0.02 0.00 0.03 4 6 0.00 -0.02 0.02 0.00 0.02 -0.02 -0.01 0.02 -0.04 5 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 0.02 0.04 6 6 0.03 0.01 -0.04 0.02 0.01 -0.04 0.02 0.00 -0.03 7 1 -0.04 0.00 0.06 -0.07 0.00 0.10 -0.01 0.00 0.02 8 1 0.01 0.00 0.02 0.05 0.00 0.06 0.01 0.00 0.01 9 1 0.01 0.00 -0.02 -0.05 0.00 0.06 0.01 0.00 -0.01 10 1 -0.04 0.00 -0.06 0.07 0.00 0.10 -0.01 0.00 -0.02 11 1 -0.31 -0.06 -0.46 0.29 0.06 0.44 -0.22 -0.04 -0.33 12 1 0.20 0.26 0.03 -0.21 -0.27 -0.03 -0.19 -0.24 -0.03 13 1 -0.14 -0.03 -0.22 0.15 0.03 0.23 0.27 0.04 0.41 14 1 0.20 0.26 -0.03 0.21 0.27 -0.03 -0.19 -0.24 0.03 15 1 -0.14 -0.03 0.22 -0.15 -0.03 0.23 0.27 0.04 -0.41 16 1 -0.31 -0.06 0.46 -0.29 -0.06 0.44 -0.22 -0.04 0.33 40 41 42 A B A Frequencies -- 3316.0672 3385.7883 3385.9809 Red. masses -- 1.0828 1.1140 1.1140 Frc consts -- 7.0152 7.5241 7.5247 IR Inten -- 0.4128 34.3533 10.6486 Raman Activ -- 207.1208 8.8997 140.2148 Depolar (P) -- 0.0637 0.7500 0.5717 Depolar (U) -- 0.1197 0.8571 0.7275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 4 6 0.01 -0.02 0.04 -0.05 -0.04 -0.03 -0.05 -0.04 -0.03 5 6 -0.01 0.02 0.04 -0.05 -0.04 0.03 0.05 0.04 -0.03 6 6 0.02 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 -0.01 7 1 -0.02 0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 0.02 8 1 0.03 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.01 9 1 -0.03 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.02 0.00 0.03 0.01 0.00 0.01 0.01 0.00 0.02 11 1 0.23 0.05 0.34 0.06 0.01 0.10 0.06 0.01 0.10 12 1 0.18 0.23 0.02 0.32 0.44 0.03 0.32 0.44 0.03 13 1 -0.26 -0.04 -0.40 0.23 0.03 0.36 0.23 0.03 0.36 14 1 -0.18 -0.23 0.02 0.32 0.44 -0.03 -0.32 -0.44 0.03 15 1 0.26 0.04 -0.40 0.23 0.03 -0.36 -0.23 -0.03 0.36 16 1 -0.23 -0.05 0.34 0.06 0.01 -0.10 -0.06 -0.01 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 145.357971269.118641310.09405 X 0.17402 0.00000 0.98474 Y 0.98474 0.00000 -0.17402 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.59587 0.06825 0.06611 Rotational constants (GHZ): 12.41584 1.42204 1.37757 Zero-point vibrational energy 401708.8 (Joules/Mol) 96.01071 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.10 141.79 157.16 353.22 542.29 (Kelvin) 673.06 688.45 990.53 1066.31 1236.66 1398.28 1485.57 1529.13 1538.59 1600.49 1600.94 1669.65 1679.32 1734.06 1861.59 1985.43 2056.43 2076.79 2108.78 2120.53 2154.65 2321.70 2325.68 2368.86 2382.32 2670.22 2673.34 4593.03 4596.42 4659.66 4688.65 4751.63 4753.00 4770.37 4771.08 4871.39 4871.67 Zero-point correction= 0.153003 (Hartree/Particle) Thermal correction to Energy= 0.159958 Thermal correction to Enthalpy= 0.160902 Thermal correction to Gibbs Free Energy= 0.122308 Sum of electronic and zero-point Energies= -231.539599 Sum of electronic and thermal Energies= -231.532644 Sum of electronic and thermal Enthalpies= -231.531700 Sum of electronic and thermal Free Energies= -231.570295 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.375 23.383 81.229 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.605 Vibrational 98.598 17.422 16.494 Vibration 1 0.599 1.965 3.978 Vibration 2 0.604 1.950 3.483 Vibration 3 0.606 1.942 3.283 Vibration 4 0.660 1.770 1.763 Vibration 5 0.747 1.519 1.052 Vibration 6 0.825 1.321 0.744 Vibration 7 0.835 1.298 0.714 Q Log10(Q) Ln(Q) Total Bot 0.552787D-56 -56.257442 -129.537548 Total V=0 0.131466D+15 14.118814 32.509772 Vib (Bot) 0.214942D-68 -68.667678 -158.113171 Vib (Bot) 1 0.269263D+01 0.430176 0.990517 Vib (Bot) 2 0.208312D+01 0.318714 0.733867 Vib (Bot) 3 0.187536D+01 0.273086 0.628803 Vib (Bot) 4 0.796667D+00 -0.098723 -0.227319 Vib (Bot) 5 0.480736D+00 -0.318093 -0.732437 Vib (Bot) 6 0.361237D+00 -0.442207 -1.018220 Vib (Bot) 7 0.349978D+00 -0.455959 -1.049885 Vib (V=0) 0.511186D+02 1.708579 3.934149 Vib (V=0) 1 0.323866D+01 0.510365 1.175159 Vib (V=0) 2 0.264229D+01 0.421980 0.971645 Vib (V=0) 3 0.244087D+01 0.387545 0.892356 Vib (V=0) 4 0.144057D+01 0.158535 0.365041 Vib (V=0) 5 0.119362D+01 0.076866 0.176990 Vib (V=0) 6 0.111684D+01 0.047991 0.110504 Vib (V=0) 7 0.111032D+01 0.045446 0.104644 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.879910D+05 4.944438 11.384990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000146 0.000049254 0.000113096 2 6 -0.000000146 0.000049254 -0.000113096 3 6 0.000064986 -0.000121717 -0.000070832 4 6 -0.000021949 0.000091077 0.000087597 5 6 0.000021949 0.000091077 -0.000087597 6 6 -0.000064986 -0.000121717 0.000070832 7 1 0.000010270 0.000009723 -0.000002201 8 1 0.000065111 0.000011045 -0.000011179 9 1 -0.000065111 0.000011045 0.000011179 10 1 -0.000010270 0.000009723 0.000002201 11 1 -0.000012607 0.000000278 0.000011685 12 1 0.000015851 -0.000022751 -0.000001632 13 1 0.000018921 -0.000016909 -0.000045899 14 1 -0.000015851 -0.000022751 0.000001632 15 1 -0.000018921 -0.000016909 0.000045899 16 1 0.000012607 0.000000278 -0.000011685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121717 RMS 0.000051733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119206 RMS 0.000027755 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00215 0.00222 0.00315 0.02433 0.02438 Eigenvalues --- 0.03697 0.03714 0.04579 0.05144 0.05180 Eigenvalues --- 0.05229 0.05270 0.05349 0.08900 0.09239 Eigenvalues --- 0.12199 0.12758 0.12838 0.13662 0.14035 Eigenvalues --- 0.15040 0.15772 0.16499 0.18851 0.19814 Eigenvalues --- 0.20649 0.24623 0.28998 0.32271 0.33716 Eigenvalues --- 0.36273 0.36608 0.37516 0.37729 0.38843 Eigenvalues --- 0.38865 0.39530 0.39543 0.39957 0.39965 Eigenvalues --- 0.74198 0.742951000.000001000.000001000.00000 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 Angle between quadratic step and forces= 50.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044736 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93418 -0.00012 0.00000 -0.00047 -0.00047 2.93371 R2 2.85114 0.00006 0.00000 0.00016 0.00016 2.85130 R3 2.04772 0.00000 0.00000 0.00002 0.00002 2.04774 R4 2.05379 0.00004 0.00000 0.00012 0.00012 2.05391 R5 2.85114 0.00006 0.00000 0.00016 0.00016 2.85130 R6 2.05379 0.00004 0.00000 0.00012 0.00012 2.05391 R7 2.04772 0.00000 0.00000 0.00002 0.00002 2.04774 R8 2.48713 -0.00001 0.00000 -0.00004 -0.00004 2.48709 R9 2.03531 -0.00001 0.00000 -0.00001 -0.00001 2.03530 R10 2.02837 0.00001 0.00000 0.00003 0.00003 2.02840 R11 2.03069 -0.00001 0.00000 -0.00001 -0.00001 2.03068 R12 2.48713 -0.00001 0.00000 -0.00004 -0.00004 2.48709 R13 2.02837 0.00001 0.00000 0.00003 0.00003 2.02840 R14 2.03069 -0.00001 0.00000 -0.00001 -0.00001 2.03068 R15 2.03531 -0.00001 0.00000 -0.00001 -0.00001 2.03530 A1 1.94374 -0.00002 0.00000 0.00005 0.00005 1.94380 A2 1.90241 0.00000 0.00000 -0.00005 -0.00005 1.90236 A3 1.89827 -0.00001 0.00000 0.00011 0.00011 1.89839 A4 1.92543 0.00000 0.00000 -0.00011 -0.00011 1.92533 A5 1.91290 0.00004 0.00000 0.00028 0.00028 1.91318 A6 1.87974 -0.00002 0.00000 -0.00030 -0.00030 1.87945 A7 1.94374 -0.00002 0.00000 0.00005 0.00005 1.94380 A8 1.89827 -0.00001 0.00000 0.00011 0.00011 1.89839 A9 1.90241 0.00000 0.00000 -0.00005 -0.00005 1.90236 A10 1.91290 0.00004 0.00000 0.00028 0.00028 1.91318 A11 1.92543 0.00000 0.00000 -0.00011 -0.00011 1.92533 A12 1.87974 -0.00002 0.00000 -0.00030 -0.00030 1.87945 A13 2.17727 0.00005 0.00000 0.00017 0.00017 2.17743 A14 2.01661 -0.00003 0.00000 -0.00013 -0.00013 2.01649 A15 2.08915 -0.00002 0.00000 -0.00002 -0.00002 2.08913 A16 2.12676 0.00002 0.00000 0.00014 0.00014 2.12690 A17 2.12596 -0.00001 0.00000 -0.00002 -0.00002 2.12594 A18 2.03046 -0.00002 0.00000 -0.00012 -0.00012 2.03034 A19 2.12676 0.00002 0.00000 0.00014 0.00014 2.12690 A20 2.12596 -0.00001 0.00000 -0.00002 -0.00002 2.12594 A21 2.03046 -0.00002 0.00000 -0.00012 -0.00012 2.03034 A22 2.17727 0.00005 0.00000 0.00017 0.00017 2.17743 A23 2.01661 -0.00003 0.00000 -0.00013 -0.00013 2.01649 A24 2.08915 -0.00002 0.00000 -0.00002 -0.00002 2.08913 D1 -3.08684 -0.00003 0.00000 -0.00077 -0.00077 -3.08761 D2 -0.97694 0.00000 0.00000 -0.00031 -0.00031 -0.97725 D3 1.06802 -0.00002 0.00000 -0.00063 -0.00063 1.06739 D4 1.06802 -0.00002 0.00000 -0.00063 -0.00063 1.06739 D5 -3.10527 0.00001 0.00000 -0.00017 -0.00017 -3.10544 D6 -1.06031 -0.00001 0.00000 -0.00050 -0.00050 -1.06081 D7 -0.97694 0.00000 0.00000 -0.00031 -0.00031 -0.97725 D8 1.13295 0.00004 0.00000 0.00015 0.00015 1.13310 D9 -3.10527 0.00001 0.00000 -0.00017 -0.00017 -3.10544 D10 -2.00920 0.00000 0.00000 -0.00020 -0.00020 -2.00940 D11 1.11358 0.00002 0.00000 0.00067 0.00067 1.11425 D12 0.10573 -0.00001 0.00000 -0.00030 -0.00030 0.10543 D13 -3.05467 0.00001 0.00000 0.00056 0.00056 -3.05411 D14 2.17268 -0.00001 0.00000 -0.00056 -0.00056 2.17212 D15 -0.98773 0.00001 0.00000 0.00030 0.00030 -0.98742 D16 -2.00920 0.00000 0.00000 -0.00020 -0.00020 -2.00940 D17 1.11358 0.00002 0.00000 0.00067 0.00067 1.11425 D18 2.17268 -0.00001 0.00000 -0.00056 -0.00056 2.17212 D19 -0.98773 0.00001 0.00000 0.00030 0.00030 -0.98742 D20 0.10573 -0.00001 0.00000 -0.00030 -0.00030 0.10543 D21 -3.05467 0.00001 0.00000 0.00056 0.00056 -3.05411 D22 3.12637 0.00000 0.00000 0.00021 0.00021 3.12658 D23 -0.01938 0.00006 0.00000 0.00143 0.00143 -0.01794 D24 0.00431 -0.00002 0.00000 -0.00068 -0.00068 0.00363 D25 -3.14143 0.00003 0.00000 0.00054 0.00054 -3.14090 D26 3.12637 0.00000 0.00000 0.00021 0.00021 3.12658 D27 0.00431 -0.00002 0.00000 -0.00068 -0.00068 0.00363 D28 -0.01938 0.00006 0.00000 0.00143 0.00143 -0.01794 D29 -3.14143 0.00003 0.00000 0.00054 0.00054 -3.14090 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001525 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-2.438182D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5088 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5088 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.0868 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,11) 1.077 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,16) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3683 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0001 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.7631 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.3193 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.6011 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7014 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3683 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.7631 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.0001 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.6011 -DE/DX = 0.0 ! ! A11 A(3,2,10) 110.3193 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.7014 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.7483 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.5435 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.6996 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.8543 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.8085 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.3368 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.8543 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.8085 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.3368 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7483 -DE/DX = 0.0 ! ! A23 A(1,6,16) 115.5435 -DE/DX = 0.0 ! ! A24 A(5,6,16) 119.6996 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.863 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -55.9748 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 61.1929 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 61.1929 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -177.9189 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -60.7512 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -55.9748 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 64.9134 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -177.9189 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -115.1187 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) 63.8036 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 6.0581 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) -175.0196 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) 124.4852 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -56.5925 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -115.1187 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 63.8036 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 124.4852 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -56.5925 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 6.0581 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -175.0196 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 179.1278 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -1.1102 -DE/DX = 0.0001 ! ! D24 D(11,3,4,12) 0.2472 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.9908 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) 179.1278 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) 0.2472 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) -1.1102 -DE/DX = 0.0001 ! ! D29 D(15,5,6,16) -179.9908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|16-Feb-2009|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.0868917176,-0.1079319111,-0.0014725849|C,0.0868917179,-0.10793 19112,1.5414725849|C,1.5441094377,-0.0694733715,1.9305540935|C,2.17697 39623,-1.0337130501,2.5645356141|C,-2.176973962,-1.0337130497,-1.02453 56142|C,-1.5441094374,-0.0694733712,-0.3905540934|H,0.3884584301,-0.99 18578019,-0.4100311817|H,0.4227711518,0.7603882056,-0.4106682514|H,-0. 4227711515,0.7603882053,1.9506682517|H,-0.3884584298,-0.9918578021,1.9 500311816|H,2.0794970252,0.8182711447,1.638514997|H,3.2202570631,-0.96 29307693,2.8067522506|H,1.6763010284,-1.9336653283,2.8713986357|H,-3.2 202570629,-0.9629307688,-1.2667522507|H,-1.6763010282,-1.9336653279,-1 .331398636|H,-2.0794970249,0.8182711449,-0.0985149967||Version=IA32W-G 03RevE.01|State=1-A|HF=-231.6926021|RMSD=8.025e-010|RMSF=5.173e-005|Ze roPoint=0.1530028|Thermal=0.1599578|Dipole=0.,0.0797474,0.|DipoleDeriv =0.0246465,0.0966742,-0.067402,0.0199966,0.1143285,-0.0458537,-0.03033 55,-0.0806138,0.0992673,0.0246466,-0.0966742,-0.0674019,-0.0199967,0.1 143285,0.0458537,-0.0303353,0.0806139,0.0992674,0.1887506,0.0087842,0. 1661983,0.0756487,0.0781384,-0.1045113,0.0152565,-0.1626009,-0.1816301 ,-0.0506693,0.1110768,-0.0240261,0.112842,-0.0687156,-0.1209946,0.0276 067,-0.1150768,-0.3147654,-0.0506693,-0.1110767,-0.0240261,-0.1128418, -0.0687156,0.1209948,0.0276065,0.1150769,-0.3147655,0.1887504,-0.00878 42,0.1661982,-0.075649,0.0781383,0.104511,0.0152566,0.1626008,-0.18163 ,-0.0040497,0.0336319,0.0100224,0.0868533,-0.0549845,-0.0741053,0.0256 38,-0.0544875,0.0060071,-0.0304609,-0.1070081,0.0129859,-0.0895233,-0. 0618989,0.0859229,0.0244871,0.0321268,0.0210568,-0.0304609,0.1070081,0 .0129859,0.0895233,-0.0618989,-0.0859229,0.024487,-0.0321268,0.0210568 ,-0.0040497,-0.0336319,0.0100224,-0.0868533,-0.0549845,0.0741053,0.025 6379,0.0544875,0.0060071,-0.0267269,-0.065162,-0.0237797,-0.0743297,-0 .0515976,0.0742708,0.0112837,0.0858841,0.1085943,-0.116438,-0.0095174, -0.0868666,-0.0134504,0.074976,0.0576479,-0.0613914,0.0486307,0.136051 9,0.0149476,-0.0958176,0.0128678,-0.0602686,-0.0302463,0.0793254,-0.01 25451,0.0663616,0.125418,-0.1164379,0.0095173,-0.0868666,0.0134504,0.0 74976,-0.0576479,-0.0613914,-0.0486307,0.1360518,0.0149476,0.0958175,0 .0128678,0.0602686,-0.0302463,-0.0793254,-0.0125451,-0.0663616,0.12541 8,-0.0267269,0.065162,-0.0237797,0.0743298,-0.0515975,-0.0742707,0.011 2837,-0.0858841,0.1085944|Polar=66.5789144,0.,58.0219853,19.2175318,-0 .0000002,47.7351456|PolarDeriv=0.0348979,-1.6873763,-3.3848835,1.14512 51,-0.603066,-1.6364078,-0.7540739,-4.969366,-0.5914763,-0.2034954,3.1 302379,0.2521165,-2.3756267,0.0301311,2.8034032,-7.6869043,-0.5017164, -11.0949593,-0.0349006,-1.6873775,3.3848831,-1.1451255,-0.6030665,1.63 6408,-0.7540761,4.9693668,-0.5914768,-0.2034943,-3.1302368,0.2521204,2 .3756268,0.030131,-2.8034024,7.6869047,-0.5017163,11.0949597,-2.910786 9,2.9673243,-4.7227667,-1.5880883,2.6499005,-0.7175423,3.731641,-6.628 2614,2.8742249,2.8131434,-0.5774288,0.1007456,-0.1636779,0.8157259,2.7 05419,-5.3191572,4.3628225,-8.7068297,0.0168461,-2.7572919,4.5671112,0 .4034841,-2.1433222,0.0217571,-5.0741912,6.4218634,-3.5021644,-2.82816 3,1.3705509,0.246284,-0.4601974,0.097558,-2.1995922,5.5301515,-4.31516 41,9.4503338,-0.0168356,-2.7572886,-4.5671083,-0.4034756,-2.1433195,-0 .0217507,-5.0741899,-6.4218682,-3.5021627,-2.8281635,-1.370554,0.24628 12,0.4601924,0.0975572,2.1995951,-5.5301538,-4.3151667,-9.450334,2.910 7812,2.9673228,4.7227629,1.5880835,2.6498994,0.7175393,3.7316401,6.628 2645,2.8742229,2.813145,0.5774311,0.1007475,0.1636834,0.8157249,-2.705 4225,5.3191596,4.3628225,8.7068303,1.9327738,-1.6392286,0.7890021,-1.5 620402,0.2320606,0.7209999,-1.4364808,1.9122698,-3.0836624,0.1572308,- 1.7461094,-1.1584269,-0.5896093,0.0752549,-0.6284236,1.6401904,-1.6980 643,-1.2257006,3.0656805,2.8690638,1.5262975,-1.3726962,-0.188323,0.70 45773,1.9525624,2.9182012,5.1382736,0.0329678,-2.0652345,1.3549231,-0. 3789395,-0.3964729,-1.4423861,2.2246461,2.6052832,-1.0554201,-3.065681 7,2.8690644,-1.5262959,1.3726952,-0.188322,-0.7045782,1.9525634,-2.918 2021,5.1382734,0.0329681,2.0652346,1.3549227,0.3789379,-0.3964723,1.44 23868,-2.2246472,2.6052836,1.0554192,-1.9327718,-1.6392275,-0.7890021, 1.5620411,0.232062,-0.7210001,-1.4364824,-1.9122691,-3.0836615,0.15723 ,1.7461092,-1.158427,0.5896084,0.0752544,0.628424,-1.6401904,-1.698065 2,1.2257013,1.8450141,2.6623046,2.2319331,-1.2180643,-0.3039962,-0.259 4575,1.6955645,2.6549025,5.5953047,0.1703684,-1.1928693,1.0591297,-1.1 719405,0.0183969,-1.2198416,1.2909387,1.4997949,-0.0958606,10.1708197, -0.6250655,0.060823,3.1108165,-0.2756885,1.4354487,0.4272944,1.5649023 ,-0.6090484,0.0579993,1.2350975,-0.4502635,1.5118734,-0.3291676,0.9055 32,2.238569,0.0033898,0.6655991,-0.1410101,-1.7897321,-1.7668869,1.389 4723,0.6324342,-0.2815553,-0.542317,-0.9396802,-5.8214521,-0.2000525,2 .2885789,-1.4045095,0.9442148,-0.3114255,1.3551218,-0.7869881,-1.95634 61,1.1618322,-10.1708211,-0.6250654,-0.0608234,-3.1108176,-0.2756884,- 1.4354493,0.4272948,-1.5649024,-0.6090474,0.0579992,-1.2350972,-0.4502 636,-1.5118709,-0.3291678,-0.9055315,-2.2385676,0.0033905,-0.6655984,0 .1410086,-1.7897344,1.7668859,-1.3894741,0.6324319,0.2815536,-0.542318 3,0.9396817,-5.8214517,-0.2000531,-2.2885785,-1.404509,-0.9442145,-0.3 114259,-1.3551234,0.7869877,-1.956346,-1.1618339,-1.845014,2.6623053,- 2.2319319,1.2180641,-0.3039953,0.2594574,1.6955636,-2.6549029,5.595303 5,0.1703678,1.1928685,1.05913,1.1719395,0.0183983,1.2198412,-1.2909389 ,1.4997963,0.0958608|HyperPolar=0.0001531,11.6819126,0.0000068,12.7737 316,0.0001074,-8.7979058,0.0000067,0.0000511,-5.7652741,-0.0000168|PG= C02 [X(C6H10)]|NImag=0||0.56016879,-0.00846847,0.67790869,-0.04934392, 0.01905774,0.48034969,-0.08723707,0.00114413,0.00185561,0.56016879,-0. 00114413,-0.09042259,0.00043223,0.00846847,0.67790869,0.00185561,-0.00 043223,-0.15791283,-0.04934392,-0.01905774,0.48034969,-0.00684981,0.00 160687,-0.00969919,-0.20542957,-0.01435512,-0.02004403,0.64691706,0.00 299255,-0.00058689,0.00160950,-0.00549056,-0.10634179,0.00575512,-0.05 777957,0.79098739,-0.04588134,0.00043148,-0.01406694,-0.02291224,0.003 82319,-0.09729354,0.15015615,-0.30614030,0.39023466,-0.00446855,0.0003 6726,0.00278724,-0.01847400,0.03239003,-0.02399245,-0.25328255,0.17276 124,-0.13216090,0.75694042,-0.00178186,-0.00000442,-0.00204741,-0.0000 3444,0.00616094,0.00234861,0.17463936,-0.40888220,0.20967949,-0.042496 77,0.76103737,0.00059039,0.00013025,0.00077609,-0.00760340,0.01055601, 0.00344281,-0.13270531,0.20927924,-0.20970617,0.18156324,-0.30916501,0 .34710696,-0.01847400,-0.03239003,-0.02399245,-0.00446855,-0.00036726, 0.00278724,0.00092531,0.00032172,-0.00185863,-0.00060777,-0.00001654,- 0.00006621,0.75694042,0.00003444,0.00616094,-0.00234861,0.00178186,-0. 00000442,0.00204741,0.00014048,0.00040181,0.00021989,0.00001654,-0.000 11098,-0.00003904,0.04249677,0.76103737,-0.00760340,-0.01055601,0.0034 4281,0.00059039,-0.00013025,0.00077609,0.00009400,-0.00006140,0.000076 06,-0.00006621,0.00003904,-0.00000721,0.18156324,0.30916501,0.34710697 ,-0.20542957,0.01435512,-0.02004403,-0.00684981,-0.00160687,-0.0096991 9,-0.00062096,0.00005836,0.00092140,0.00092531,-0.00014048,0.00009400, -0.25328255,-0.17463936,-0.13270531,0.64691706,0.00549056,-0.10634179, -0.00575512,-0.00299255,-0.00058689,-0.00160950,-0.00005836,0.00044253 ,-0.00086946,-0.00032172,0.00040181,0.00006140,-0.17276124,-0.40888220 ,-0.20927924,0.05777957,0.79098739,-0.02291224,-0.00382319,-0.09729354 ,-0.04588134,-0.00043148,-0.01406694,0.00092140,0.00086946,-0.00842902 ,-0.00185863,-0.00021989,0.00007606,-0.13216090,-0.20967949,-0.2097061 7,0.15015615,0.30614030,0.39023466,-0.11147175,0.09712775,0.04534991,0 .00139315,-0.00391358,-0.00284465,0.00076145,-0.00123883,-0.00016672,0 .00018823,0.00029805,0.00018147,0.00195534,0.00068803,0.00080524,-0.02 030007,0.03463419,0.01435714,0.12385038,0.09999684,-0.25165458,-0.0861 6186,-0.00044690,0.00126924,0.00124171,-0.00022656,0.00008183,0.000191 41,-0.00050632,0.00026623,-0.00006259,-0.00124641,0.00134173,0.0006332 6,-0.00060919,-0.00138091,0.00008978,-0.11014123,0.27093547,0.04647810 ,-0.08593777,-0.09509012,0.01536861,-0.03330632,-0.01892014,0.00175038 ,-0.00078781,0.00220206,-0.00054771,0.00085431,0.00032405,0.00012841,0 .00113407,0.00001620,-0.00677549,0.00964509,0.00321764,-0.04646036,0.0 9576683,0.10750136,-0.11749052,-0.10024113,0.04950015,0.00200446,0.003 98832,-0.00227131,0.00058697,0.00108904,-0.00038100,0.00012749,0.00003 639,0.00005901,-0.00468303,0.00262608,-0.00084579,-0.02072422,-0.03529 419,0.01239623,0.00853943,0.01369339,-0.00743080,0.13045661,-0.0991633 6,-0.23751331,0.08120539,0.00020493,0.00044245,-0.00058280,-0.00021008 ,-0.00013174,-0.00012829,0.00044894,0.00016997,-0.00008719,-0.00009699 ,0.00062992,0.00059798,0.00058531,0.00252663,-0.00314417,-0.01514714,- 0.02553996,0.01210100,0.11361951,0.25591322,0.04815252,0.08017716,-0.0 9139872,0.01808344,0.03401530,-0.02034355,0.00152319,0.00089322,0.0020 4723,-0.00039581,-0.00015693,0.00004112,-0.00128793,0.00064479,-0.0004 3665,-0.00794584,-0.01123411,0.00432055,-0.00812551,-0.01188401,0.0060 3481,-0.04879124,-0.09056797,0.10592321,0.00200446,-0.00398832,-0.0022 7131,-0.11749052,0.10024113,0.04950015,-0.02072422,0.03529419,0.012396 23,-0.00468303,-0.00262608,-0.00084579,0.00012749,-0.00003639,0.000059 01,0.00058697,-0.00108904,-0.00038100,0.00045115,-0.00006335,-0.001153 56,-0.00021464,0.00016283,0.00052768,0.13045661,-0.00020493,0.00044245 ,0.00058280,0.09916336,-0.23751331,-0.08120539,-0.00058531,0.00252663, 0.00314417,0.00009699,0.00062992,-0.00059798,-0.00044894,0.00016997,0. 00008719,0.00021008,-0.00013174,0.00012829,-0.00007913,0.00144595,0.00 049952,-0.00016283,0.00097582,-0.00049692,-0.11361951,0.25591322,0.018 08344,-0.03401530,-0.02034355,0.04815252,-0.08017716,-0.09139872,-0.00 794584,0.01123411,0.00432055,-0.00128793,-0.00064479,-0.00043665,-0.00 039581,0.00015693,0.00004112,0.00152319,-0.00089322,0.00204723,-0.0011 3283,0.00086260,-0.00741448,0.00052768,0.00049692,0.00172934,-0.048791 24,0.09056797,0.10592321,0.00139315,0.00391358,-0.00284465,-0.11147175 ,-0.09712775,0.04534991,-0.02030007,-0.03463419,0.01435714,0.00195534, -0.00068803,0.00080524,0.00018823,-0.00029805,0.00018147,0.00076145,0. 00123883,-0.00016672,-0.00029252,-0.00015877,0.00065864,0.00045115,0.0 0007913,-0.00113283,0.00853943,0.01514714,-0.00812551,0.12385038,0.000 44690,0.00126924,-0.00124171,-0.09999684,-0.25165458,0.08616186,0.0006 0919,-0.00138091,-0.00008978,0.00124641,0.00134173,-0.00063326,0.00050 632,0.00026623,0.00006259,0.00022656,0.00008183,-0.00019141,0.00015877 ,0.00100299,0.00047027,0.00006335,0.00144595,-0.00086260,-0.01369339,- 0.02553996,0.01188401,0.11014123,0.27093547,0.01536861,0.03330632,-0.0 1892014,0.04647810,0.08593776,-0.09509012,-0.00677549,-0.00964509,0.00 321764,0.00012841,-0.00113407,0.00001620,-0.00054771,-0.00085431,0.000 32405,0.00175038,0.00078781,0.00220206,0.00065864,-0.00047027,0.001706 14,-0.00115356,-0.00049952,-0.00741448,-0.00743080,-0.01210100,0.00603 481,-0.04646036,-0.09576683,0.10750136,0.00070526,-0.00041252,0.001242 46,-0.01544333,-0.02994632,0.00938210,-0.14101569,-0.12463350,0.036762 71,0.01292170,0.01844248,-0.00828559,0.00014397,0.00004726,-0.00008243 ,0.00016528,0.00043871,-0.00033175,0.00002009,0.00001994,-0.00005008,0 .00023222,0.00059358,-0.00109831,0.00099909,0.00082733,0.00070297,-0.0 0577313,0.00041162,-0.00229188,0.14650496,-0.00006871,-0.00010663,-0.0 0012405,0.00201934,0.00203407,0.00243849,-0.11832324,-0.26358401,0.070 47660,-0.01799817,-0.02003692,0.01013044,0.00003692,-0.00005827,-0.000 00489,0.00008701,0.00020023,-0.00038587,-0.00008061,-0.00012501,-0.000 05927,-0.00013869,0.00029416,-0.00053106,-0.00109911,0.00061216,-0.000 14607,0.00052604,0.00139296,0.00043704,0.13187744,0.27956900,0.0007387 8,-0.00062639,0.00130197,-0.00626215,-0.00627463,0.00564534,0.03429695 ,0.06903249,-0.07841236,0.00938263,0.01948028,0.00356981,0.00014422,-0 .00001281,-0.00004827,-0.00001628,0.00017575,0.00015136,-0.00001377,-0 .00010543,-0.00020773,-0.00002455,0.00027655,-0.00021556,-0.00000644,0 .00018958,0.00009562,-0.00191687,0.00035809,0.00066902,-0.03408442,-0. 08514094,0.06541093,-0.00121516,0.00030660,0.00008152,0.00219199,0.000 56068,-0.00368561,-0.01345869,-0.00591373,-0.00287511,-0.35454926,-0.0 2157986,-0.07072673,-0.00014997,0.00004344,-0.00002841,0.00021676,-0.0 0008567,-0.00047597,-0.00003145,-0.00005438,0.00003866,-0.00000074,0.0 0008822,-0.00008170,0.00000675,0.00019001,-0.00003153,0.00063840,0.000 05140,0.00013023,0.00076898,0.00171394,0.00204322,0.37687698,0.0020464 5,-0.00012969,-0.00001938,-0.00194139,-0.00034141,0.00730869,0.0323769 1,0.00661953,0.00931333,-0.02987935,-0.06865616,0.00204760,0.00021009, -0.00002628,-0.00000036,-0.00023445,0.00010245,0.00068133,0.00000498,0 .00001845,0.00003039,-0.00004860,-0.00007153,-0.00005194,-0.00029633,0 .00002385,-0.00045271,0.00020323,0.00022685,-0.00015589,0.00105773,-0. 00070962,-0.00427107,0.02418603,0.06140390,0.00219692,-0.00034777,0.00 048065,-0.00341377,0.00850097,0.01078292,-0.02104834,-0.00118464,0.002 76638,-0.06683648,0.00434391,-0.06779604,0.00014824,-0.00002999,-0.000 03148,-0.00015072,0.00004958,0.00049093,0.00008500,-0.00005284,-0.0001 7637,-0.00004070,-0.00002182,-0.00004464,-0.00279046,-0.00001145,-0.00 123345,0.00000349,-0.00019531,0.00000489,0.00237031,-0.00411239,-0.007 52035,0.08003728,-0.00854834,0.05596760,0.00047954,-0.00017101,-0.0001 2813,0.00113655,0.00253547,0.00181031,0.01221971,0.01754790,-0.0077484 9,-0.13703657,-0.12398699,0.03703649,0.00004925,-0.00002550,0.00001403 ,-0.00011098,0.00002163,0.00019850,0.00004282,-0.00000588,0.00005888,- 0.00007049,-0.00010785,0.00009528,-0.00022052,0.00003969,-0.00019438,0 .00002847,-0.00021184,0.00009800,-0.00020366,0.00141986,-0.00438218,-0 .01124004,-0.02772775,0.00934141,0.13492071,-0.00045658,0.00037746,-0. 00011210,-0.00035826,-0.00109153,-0.00466976,-0.01790093,-0.02049937,0 .01006993,-0.11589429,-0.27224051,0.07836015,-0.00001623,0.00000776,-0 .00001472,0.00008107,0.00004453,-0.00017380,-0.00003832,-0.00001237,0. 00007461,-0.00003039,0.00011520,-0.00029473,0.00059569,0.00010720,0.00 024899,0.00154364,0.00073112,0.00020380,0.00132161,0.00055214,0.006934 97,0.00052485,0.00150705,0.00166340,0.13064696,0.29040274,-0.00143087, 0.00046820,-0.00009266,0.00338332,-0.00439384,-0.00766096,0.00950397,0 .01929892,0.00288483,0.03313451,0.07662755,-0.07735965,-0.00014237,0.0 0004793,0.00003236,0.00013914,-0.00007254,-0.00048367,-0.00008873,-0.0 0000967,-0.00015119,0.00005574,-0.00001108,0.00003642,0.00119706,-0.00 054315,0.00085876,-0.00069145,-0.00012387,0.00028386,-0.00441098,0.006 93369,0.00949089,-0.00448434,-0.00585712,0.00628969,-0.03617109,-0.092 33087,0.06588568,0.00219199,-0.00056068,-0.00368561,-0.00121516,-0.000 30660,0.00008152,0.00021676,0.00008567,-0.00047597,-0.00014997,-0.0000 4344,-0.00002841,-0.35454926,0.02157986,-0.07072673,-0.01345869,0.0059 1373,-0.00287511,0.00063840,-0.00005140,0.00013023,0.00000675,-0.00019 001,-0.00003153,-0.00000074,-0.00008822,-0.00008170,-0.00003145,0.0000 5438,0.00003866,-0.00001864,-0.00001285,0.00003889,-0.00005194,0.00005 251,0.00003011,0.00001603,-0.00000814,-0.00001049,0.37687698,0.0019413 9,-0.00034141,-0.00730869,-0.00204645,-0.00012969,0.00001938,0.0002344 5,0.00010245,-0.00068133,-0.00021009,-0.00002628,0.00000036,0.02987935 ,-0.06865616,-0.00204760,-0.03237691,0.00661953,-0.00931333,-0.0002032 3,0.00022685,0.00015589,0.00029633,0.00002385,0.00045271,0.00004860,-0 .00007153,0.00005194,-0.00000498,0.00001845,-0.00003039,-0.00001501,-0 .00002403,0.00003241,-0.00005251,0.00007094,0.00004462,0.00002507,-0.0 0001430,-0.00005253,-0.02418603,0.06140390,-0.00341377,-0.00850097,0.0 1078292,0.00219692,0.00034777,0.00048065,-0.00015072,-0.00004958,0.000 49093,0.00014824,0.00002999,-0.00003148,-0.06683648,-0.00434391,-0.067 79604,-0.02104834,0.00118464,0.00276638,0.00000349,0.00019531,0.000004 89,-0.00279046,0.00001145,-0.00123345,-0.00004070,0.00002182,-0.000044 64,0.00008500,0.00005284,-0.00017637,0.00008949,0.00006769,0.00002058, 0.00003011,-0.00004462,-0.00003828,-0.00002178,0.00003024,0.00003699,0 .08003728,0.00854834,0.05596760,0.00113655,-0.00253547,0.00181031,0.00 047954,0.00017101,-0.00012813,-0.00011098,-0.00002163,0.00019850,0.000 04925,0.00002550,0.00001403,-0.13703657,0.12398699,0.03703649,0.012219 71,-0.01754790,-0.00774849,0.00002847,0.00021184,0.00009800,-0.0002205 2,-0.00003969,-0.00019438,-0.00007049,0.00010785,0.00009528,0.00004282 ,0.00000588,0.00005888,-0.00000786,-0.00000222,-0.00001864,0.00001603, -0.00002507,-0.00002178,-0.00000298,0.00000198,0.00001180,-0.01124004, 0.02772775,0.00934141,0.13492071,0.00035826,-0.00109153,0.00466976,0.0 0045658,0.00037746,0.00011210,-0.00008107,0.00004453,0.00017380,0.0000 1623,0.00000776,0.00001472,0.11589429,-0.27224051,-0.07836015,0.017900 93,-0.02049937,-0.01006993,-0.00154364,0.00073112,-0.00020380,-0.00059 569,0.00010720,-0.00024899,0.00003039,0.00011520,0.00029473,0.00003832 ,-0.00001237,-0.00007461,0.00001269,0.00000624,-0.00000974,0.00000814, -0.00001430,-0.00003024,-0.00000198,0.00000664,-0.00000016,-0.00052485 ,0.00150705,-0.00166340,-0.13064696,0.29040274,0.00338332,0.00439384,- 0.00766096,-0.00143087,-0.00046820,-0.00009266,0.00013914,0.00007254,- 0.00048367,-0.00014237,-0.00004793,0.00003236,0.03313451,-0.07662755,- 0.07735965,0.00950397,-0.01929892,0.00288483,-0.00069145,0.00012387,0. 00028386,0.00119706,0.00054315,0.00085876,0.00005574,0.00001108,0.0000 3642,-0.00008873,0.00000967,-0.00015119,0.00000479,-0.00001852,0.00001 293,-0.00001049,0.00005253,0.00003699,0.00001180,0.00000016,-0.0000642 7,-0.00448434,0.00585712,0.00628969,-0.03617109,0.09233087,0.06588568, -0.01544333,0.02994632,0.00938210,0.00070526,0.00041252,0.00124246,0.0 0016528,-0.00043871,-0.00033175,0.00014397,-0.00004726,-0.00008243,0.0 1292170,-0.01844248,-0.00828559,-0.14101569,0.12463350,0.03676271,-0.0 0577313,-0.00041162,-0.00229188,0.00099909,-0.00082733,0.00070297,0.00 023222,-0.00059358,-0.00109831,0.00002009,-0.00001994,-0.00005008,0.00 000077,0.00004304,0.00008062,-0.00001864,0.00001501,0.00008949,-0.0000 0786,-0.00001269,0.00000479,0.00076898,-0.00105773,0.00237031,-0.00020 366,-0.00132161,-0.00441098,0.14650496,-0.00201934,0.00203407,-0.00243 849,0.00006871,-0.00010663,0.00012405,-0.00008701,0.00020023,0.0003858 7,-0.00003692,-0.00005827,0.00000489,0.01799817,-0.02003692,-0.0101304 4,0.11832324,-0.26358401,-0.07047660,-0.00052604,0.00139296,-0.0004370 4,0.00109911,0.00061216,0.00014607,0.00013869,0.00029416,0.00053106,0. 00008061,-0.00012501,0.00005927,-0.00004304,-0.00001647,-0.00003911,0. 00001285,-0.00002403,-0.00006769,0.00000222,0.00000624,0.00001852,-0.0 0171394,-0.00070962,0.00411239,-0.00141986,0.00055214,-0.00693369,-0.1 3187744,0.27956900,-0.00626215,0.00627463,0.00564534,0.00073878,0.0006 2639,0.00130197,-0.00001628,-0.00017575,0.00015136,0.00014422,0.000012 81,-0.00004827,0.00938263,-0.01948028,0.00356981,0.03429695,-0.0690324 9,-0.07841236,-0.00191687,-0.00035809,0.00066902,-0.00000644,-0.000189 58,0.00009562,-0.00002455,-0.00027655,-0.00021556,-0.00001377,0.000105 43,-0.00020773,0.00008062,0.00003911,0.00003582,0.00003889,-0.00003241 ,0.00002058,-0.00001864,0.00000974,0.00001293,0.00204322,0.00427107,-0 .00752035,-0.00438218,-0.00693497,0.00949089,-0.03408442,0.08514094,0. 06541093||-0.00000015,-0.00004925,-0.00011310,0.00000015,-0.00004925,0 .00011310,-0.00006499,0.00012172,0.00007083,0.00002195,-0.00009108,-0. 00008760,-0.00002195,-0.00009108,0.00008760,0.00006499,0.00012172,-0.0 0007083,-0.00001027,-0.00000972,0.00000220,-0.00006511,-0.00001104,0.0 0001118,0.00006511,-0.00001104,-0.00001118,0.00001027,-0.00000972,-0.0 0000220,0.00001261,-0.00000028,-0.00001168,-0.00001585,0.00002275,0.00 000163,-0.00001892,0.00001691,0.00004590,0.00001585,0.00002275,-0.0000 0163,0.00001892,0.00001691,-0.00004590,-0.00001261,-0.00000028,0.00001 168|||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 14:15:35 2009.