Entering Link 1 = C:\G03W\l1.exe PID= 4320. 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. 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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 15-Feb-2011 ****************************************** %chk=optandfreqantici.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------- # opt freq rhf/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=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 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=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 180. D2 0. D3 -180. D4 30. D5 -90. D6 150. D7 -60. D8 60. D9 -180. D10 90. D11 -90. D12 0. D13 180. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -0.299986 -0.504403 -2.574267 8 1 0 -1.173638 1.008806 -2.574267 9 6 0 -2.431042 -0.725963 -2.730933 10 1 0 -2.431042 -1.734769 -2.374267 11 1 0 -3.304694 -0.221560 -2.374267 12 6 0 -2.431042 -0.725963 -4.270933 13 1 0 -1.967719 -1.528463 -4.805933 14 6 0 -3.017861 0.290437 -4.948533 15 1 0 -3.481185 1.092937 -4.413533 16 1 0 -3.017861 0.290437 -6.018533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 2.640315 3.691218 2.432624 2.148263 3.067328 8 H 3.003658 3.959267 3.096368 2.148263 2.790944 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 3.815302 4.558768 4.203142 2.732978 2.845902 11 H 4.075197 4.778395 4.619116 2.732978 2.545589 12 C 4.967682 5.912915 5.075263 3.875582 4.204707 13 H 5.413420 6.382375 5.380932 4.473243 4.909221 14 C 5.803432 6.739034 5.926447 4.661157 4.901356 15 H 5.726468 6.586524 5.972145 4.525095 4.619769 16 H 6.739034 7.709679 6.761112 5.657834 5.954233 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 2.968226 3.471114 2.272510 2.483995 14 C 3.308098 3.695370 3.091012 2.509019 3.327561 15 H 3.367701 4.006797 2.952076 2.691159 3.641061 16 H 4.234691 4.458877 3.972428 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691218 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992610 -0.298808 0.051376 2 1 0 3.928254 0.175424 -0.159750 3 1 0 2.973384 -1.249932 0.541165 4 6 0 1.831928 0.305195 -0.301561 5 1 0 1.851154 1.256319 -0.791350 6 6 0 0.485301 -0.377345 0.002303 7 1 0 0.580352 -0.977530 0.883009 8 1 0 0.205435 -0.997553 -0.823480 9 6 0 -0.595332 0.696569 0.227118 10 1 0 -0.315466 1.316777 1.052901 11 1 0 -0.690383 1.296755 -0.653588 12 6 0 -1.941959 0.014029 0.530982 13 1 0 -2.210951 -0.212468 1.541548 14 6 0 -2.786302 -0.299738 -0.481541 15 1 0 -2.517310 -0.073240 -1.492106 16 1 0 -3.721946 -0.773970 -0.270414 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926540 1.3899082 1.3739648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4955649552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.681601355 A.U. after 12 cycles Convg = 0.3957D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17793 -11.17662 -11.16580 -11.16496 -11.16074 Alpha occ. eigenvalues -- -11.15931 -1.09411 -1.04126 -0.96917 -0.85968 Alpha occ. eigenvalues -- -0.76614 -0.75412 -0.65818 -0.62987 -0.61174 Alpha occ. eigenvalues -- -0.57092 -0.55844 -0.52154 -0.50214 -0.49563 Alpha occ. eigenvalues -- -0.45929 -0.35651 -0.34802 Alpha virt. eigenvalues -- 0.17283 0.18593 0.28247 0.29655 0.30385 Alpha virt. eigenvalues -- 0.31334 0.33035 0.35136 0.36800 0.37259 Alpha virt. eigenvalues -- 0.38891 0.40052 0.45470 0.48680 0.51757 Alpha virt. eigenvalues -- 0.56786 0.57710 0.86749 0.90757 0.94198 Alpha virt. eigenvalues -- 0.95248 0.98243 0.99559 1.01932 1.04224 Alpha virt. eigenvalues -- 1.06356 1.09526 1.10121 1.10249 1.13164 Alpha virt. eigenvalues -- 1.19268 1.20320 1.30738 1.31500 1.33971 Alpha virt. eigenvalues -- 1.36654 1.38230 1.39160 1.41018 1.41265 Alpha virt. eigenvalues -- 1.45967 1.47229 1.62350 1.65425 1.69317 Alpha virt. eigenvalues -- 1.75338 1.78039 1.98634 2.11070 2.22746 Alpha virt. eigenvalues -- 2.54810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214044 0.393677 0.400188 0.538988 -0.038923 -0.083816 2 H 0.393677 0.465684 -0.018990 -0.051103 -0.001283 0.002619 3 H 0.400188 -0.018990 0.462935 -0.054006 0.001982 -0.001556 4 C 0.538988 -0.051103 -0.054006 5.294983 0.398083 0.266615 5 H -0.038923 -0.001283 0.001982 0.398083 0.447490 -0.032788 6 C -0.083816 0.002619 -0.001556 0.266615 -0.032788 5.458861 7 H -0.000142 0.000062 0.001599 -0.045283 0.001743 0.391464 8 H -0.001346 -0.000057 0.000264 -0.045806 0.001113 0.382899 9 C 0.002987 -0.000073 0.000019 -0.080226 -0.002126 0.232312 10 H 0.000128 -0.000003 0.000008 0.000229 0.000606 -0.046211 11 H 0.000065 0.000001 0.000002 -0.000942 0.001777 -0.046473 12 C -0.000085 0.000000 0.000000 0.005113 0.000009 -0.089882 13 H 0.000001 0.000000 0.000000 -0.000031 0.000000 0.000992 14 C -0.000001 0.000000 0.000000 -0.000038 0.000001 0.000159 15 H 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000293 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000054 7 8 9 10 11 12 1 C -0.000142 -0.001346 0.002987 0.000128 0.000065 -0.000085 2 H 0.000062 -0.000057 -0.000073 -0.000003 0.000001 0.000000 3 H 0.001599 0.000264 0.000019 0.000008 0.000002 0.000000 4 C -0.045283 -0.045806 -0.080226 0.000229 -0.000942 0.005113 5 H 0.001743 0.001113 -0.002126 0.000606 0.001777 0.000009 6 C 0.391464 0.382899 0.232312 -0.046211 -0.046473 -0.089882 7 H 0.486066 -0.021253 -0.043749 -0.001125 0.002982 0.000062 8 H -0.021253 0.488902 -0.046427 0.003235 -0.001330 -0.000689 9 C -0.043749 -0.046427 5.457481 0.385378 0.394312 0.283644 10 H -0.001125 0.003235 0.385378 0.494166 -0.022510 -0.041394 11 H 0.002982 -0.001330 0.394312 -0.022510 0.488976 -0.044267 12 C 0.000062 -0.000689 0.283644 -0.041394 -0.044267 5.292465 13 H 0.000362 0.000082 -0.030773 -0.001198 0.001584 0.399640 14 C 0.000377 0.002413 -0.091347 0.002590 -0.000161 0.527232 15 H 0.000004 0.000372 -0.002014 0.000059 0.001508 -0.054272 16 H -0.000002 -0.000016 0.002514 -0.000052 0.000047 -0.050282 13 14 15 16 1 C 0.000001 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000031 -0.000038 -0.000006 0.000001 5 H 0.000000 0.000001 0.000000 0.000000 6 C 0.000992 0.000159 0.000293 -0.000054 7 H 0.000362 0.000377 0.000004 -0.000002 8 H 0.000082 0.002413 0.000372 -0.000016 9 C -0.030773 -0.091347 -0.002014 0.002514 10 H -0.001198 0.002590 0.000059 -0.000052 11 H 0.001584 -0.000161 0.001508 0.000047 12 C 0.399640 0.527232 -0.054272 -0.050282 13 H 0.443607 -0.039408 0.001969 -0.001317 14 C -0.039408 5.223704 0.400369 0.394095 15 H 0.001969 0.400369 0.463758 -0.018896 16 H -0.001317 0.394095 -0.018896 0.462690 Mulliken atomic charges: 1 1 C -0.425765 2 H 0.209467 3 H 0.207555 4 C -0.226569 5 H 0.222316 6 C -0.435433 7 H 0.226832 8 H 0.237643 9 C -0.461912 10 H 0.226094 11 H 0.224433 12 C -0.227294 13 H 0.224491 14 C -0.419984 15 H 0.206854 16 H 0.211272 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008744 2 H 0.000000 3 H 0.000000 4 C -0.004253 5 H 0.000000 6 C 0.029042 7 H 0.000000 8 H 0.000000 9 C -0.011384 10 H 0.000000 11 H 0.000000 12 C -0.002802 13 H 0.000000 14 C -0.001858 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 899.7433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0563 Y= 0.0588 Z= 0.1143 Tot= 0.1403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5464 YY= -39.5231 ZZ= -38.3606 XY= 1.2828 XZ= -0.0613 YZ= -1.6878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4030 YY= -0.3797 ZZ= 0.7827 XY= 1.2828 XZ= -0.0613 YZ= -1.6878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4824 YYY= 1.0030 ZZZ= 1.1037 XYY= 4.5927 XXY= -5.3383 XXZ= 0.5250 XZZ= -6.6184 YZZ= 0.2721 YYZ= 0.0808 XYZ= -2.7517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.5187 YYYY= -108.0943 ZZZZ= -91.5539 XXXY= 30.3533 XXXZ= -1.3429 YYYX= -1.2835 YYYZ= -3.6812 ZZZX= 0.4551 ZZZY= -2.3746 XXYY= -196.8311 XXZZ= -195.2096 YYZZ= -32.2563 XXYZ= -11.1402 YYXZ= 0.4805 ZZXY= 0.9308 N-N= 2.124955649552D+02 E-N=-9.630751037552D+02 KE= 2.311250022453D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050846047 -0.000753748 -0.019533847 2 1 0.005420477 0.000517098 0.002187797 3 1 0.004208419 -0.000576152 0.003057105 4 6 0.060305853 0.000972300 0.007702731 5 1 -0.004464196 0.001035081 -0.001826531 6 6 -0.018652883 -0.007829002 0.027993779 7 1 0.008838463 -0.001702325 -0.002955459 8 1 -0.000211330 0.008777097 -0.005317744 9 6 0.014019931 0.000255765 -0.030399719 10 1 -0.001336336 -0.008748194 0.005803598 11 1 -0.008393443 0.003063388 0.002940781 12 6 -0.032479423 0.043157518 -0.006920534 13 1 0.002995612 -0.002984581 0.001661896 14 6 0.025514721 -0.043713129 0.020507992 15 1 -0.003240253 0.003231250 -0.002863175 16 1 -0.001679566 0.005297632 -0.002038668 ------------------------------------------------------------------- Cartesian Forces: Max 0.060305853 RMS 0.017965561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043109113 RMS 0.008941874 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=-1.43514838D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05270589 RMS(Int)= 0.00163688 Iteration 2 RMS(Cart)= 0.00232818 RMS(Int)= 0.00013770 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00013769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 R2 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R3 2.56096 -0.04284 0.00000 -0.07738 -0.07738 2.48358 R4 2.02201 0.00295 0.00000 0.00764 0.00764 2.02964 R5 2.91018 -0.00841 0.00000 -0.02809 -0.02809 2.88209 R6 2.02201 0.00900 0.00000 0.02329 0.02329 2.04529 R7 2.02201 0.01005 0.00000 0.02599 0.02599 2.04799 R8 2.91018 0.00773 0.00000 0.02581 0.02581 2.93599 R9 2.02201 0.01018 0.00000 0.02633 0.02633 2.04834 R10 2.02201 0.00928 0.00000 0.02399 0.02399 2.04600 R11 2.91018 -0.01035 0.00000 -0.03454 -0.03454 2.87563 R12 2.02201 0.00270 0.00000 0.00699 0.00699 2.02900 R13 2.56096 -0.04311 0.00000 -0.07786 -0.07786 2.48309 R14 2.02201 0.00239 0.00000 0.00619 0.00619 2.02820 R15 2.02201 0.00204 0.00000 0.00527 0.00527 2.02728 A1 2.09440 -0.00686 0.00000 -0.03932 -0.03932 2.05507 A2 2.09440 0.00410 0.00000 0.02354 0.02354 2.11793 A3 2.09440 0.00275 0.00000 0.01578 0.01578 2.11018 A4 2.09440 -0.00401 0.00000 -0.01144 -0.01145 2.08295 A5 2.09440 0.01573 0.00000 0.06711 0.06710 2.16150 A6 2.09440 -0.01172 0.00000 -0.05567 -0.05568 2.03872 A7 1.91063 -0.00411 0.00000 -0.01636 -0.01670 1.89393 A8 1.91063 -0.00174 0.00000 0.00148 0.00146 1.91209 A9 1.91063 0.01084 0.00000 0.05296 0.05276 1.96339 A10 1.91063 0.00042 0.00000 -0.02015 -0.02037 1.89027 A11 1.91063 -0.00140 0.00000 0.00017 0.00005 1.91068 A12 1.91063 -0.00401 0.00000 -0.01809 -0.01842 1.89222 A13 1.91063 -0.00313 0.00000 -0.01591 -0.01611 1.89452 A14 1.91063 -0.00031 0.00000 0.00460 0.00451 1.91514 A15 1.91063 0.00700 0.00000 0.03551 0.03537 1.94600 A16 1.91063 -0.00017 0.00000 -0.01915 -0.01922 1.89142 A17 1.91063 -0.00049 0.00000 0.00615 0.00620 1.91683 A18 1.91063 -0.00290 0.00000 -0.01120 -0.01144 1.89920 A19 2.09440 -0.01006 0.00000 -0.04808 -0.04824 2.04616 A20 2.09440 0.01308 0.00000 0.05580 0.05563 2.15003 A21 2.09440 -0.00302 0.00000 -0.00772 -0.00789 2.08650 A22 2.09440 0.00266 0.00000 0.01527 0.01527 2.10966 A23 2.09440 0.00416 0.00000 0.02384 0.02384 2.11823 A24 2.09440 -0.00682 0.00000 -0.03911 -0.03911 2.05529 D1 0.00000 -0.00036 0.00000 -0.00754 -0.00750 -0.00750 D2 3.14159 -0.00054 0.00000 -0.01445 -0.01450 3.12709 D3 3.14159 -0.00041 0.00000 -0.00880 -0.00875 3.13284 D4 0.00000 -0.00060 0.00000 -0.01571 -0.01576 -0.01576 D5 0.52360 -0.00250 0.00000 -0.06144 -0.06138 0.46221 D6 -1.57080 0.00056 0.00000 -0.02765 -0.02756 -1.59835 D7 2.61799 -0.00010 0.00000 -0.03883 -0.03908 2.57892 D8 -2.61799 -0.00269 0.00000 -0.06835 -0.06823 -2.68622 D9 1.57080 0.00038 0.00000 -0.03455 -0.03440 1.53640 D10 -0.52360 -0.00028 0.00000 -0.04574 -0.04592 -0.56952 D11 -1.04720 0.00189 0.00000 0.02612 0.02589 -1.02131 D12 1.04720 -0.00042 0.00000 -0.00425 -0.00447 1.04273 D13 3.14159 0.00012 0.00000 0.00659 0.00655 -3.13504 D14 1.04720 0.00264 0.00000 0.03861 0.03860 1.08580 D15 3.14159 0.00033 0.00000 0.00824 0.00824 -3.13335 D16 -1.04720 0.00087 0.00000 0.01908 0.01927 -1.02793 D17 3.14159 -0.00016 0.00000 0.00295 0.00298 -3.13861 D18 -1.04720 -0.00246 0.00000 -0.02742 -0.02738 -1.07457 D19 1.04720 -0.00192 0.00000 -0.01658 -0.01635 1.03084 D20 1.57080 -0.00169 0.00000 -0.05668 -0.05638 1.51442 D21 -1.57080 -0.00078 0.00000 -0.02225 -0.02226 -1.59305 D22 -0.52360 -0.00185 0.00000 -0.06270 -0.06266 -0.58625 D23 2.61799 -0.00094 0.00000 -0.02827 -0.02854 2.58946 D24 -2.61799 0.00044 0.00000 -0.03616 -0.03604 -2.65403 D25 0.52360 0.00135 0.00000 -0.00173 -0.00192 0.52168 D26 0.00000 -0.00150 0.00000 -0.04253 -0.04276 -0.04276 D27 -3.14159 -0.00150 0.00000 -0.04261 -0.04284 3.09875 D28 3.14159 -0.00059 0.00000 -0.00811 -0.00789 3.13371 D29 0.00000 -0.00059 0.00000 -0.00819 -0.00796 -0.00796 Item Value Threshold Converged? Maximum Force 0.043109 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.175155 0.001800 NO RMS Displacement 0.051731 0.001200 NO Predicted change in Energy=-7.700066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001103 -0.032567 0.018667 2 1 0 -0.005983 -0.023432 1.091599 3 1 0 0.953037 -0.077418 -0.474198 4 6 0 -1.115781 0.008237 -0.672831 5 1 0 -2.055273 0.044607 -0.153604 6 6 0 -1.171383 0.016380 -2.196933 7 1 0 -0.281990 -0.470229 -2.575897 8 1 0 -1.178031 1.039525 -2.554212 9 6 0 -2.431715 -0.704703 -2.749616 10 1 0 -2.428785 -1.727595 -2.391005 11 1 0 -3.324161 -0.215961 -2.379610 12 6 0 -2.459686 -0.691244 -4.271019 13 1 0 -1.943636 -1.484007 -4.779010 14 6 0 -3.046069 0.253405 -4.971289 15 1 0 -3.573873 1.051866 -4.485687 16 1 0 -3.014759 0.254630 -6.043622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072994 0.000000 3 H 1.072896 1.836942 0.000000 4 C 1.314254 2.084674 2.080096 0.000000 5 H 2.065022 2.398906 3.027804 1.074041 0.000000 6 C 2.507190 3.489153 2.736746 1.525138 2.226488 7 H 2.646404 3.704907 2.469156 2.132088 3.045832 8 H 3.026458 3.974357 3.180483 2.146398 2.742687 9 C 3.746167 4.593826 4.126447 2.559884 2.728086 10 H 3.818900 4.571944 4.223027 2.772944 2.878572 11 H 4.103992 4.805899 4.684466 2.800055 2.575476 12 C 4.989063 5.935007 5.141917 3.904141 4.202158 13 H 5.376467 6.352309 5.375929 4.446667 4.872730 14 C 5.853777 6.788032 6.027116 4.718355 4.922943 15 H 5.851979 6.707625 6.153068 4.655025 4.699751 16 H 6.777113 7.748640 6.846323 5.701949 5.971351 6 7 8 9 10 6 C 0.000000 7 H 1.082323 0.000000 8 H 1.083751 1.755766 0.000000 9 C 1.553659 2.169442 2.156905 0.000000 10 H 2.158743 2.494771 3.041048 1.083936 0.000000 11 H 2.172972 3.059083 2.492510 1.082697 1.756948 12 C 2.542103 2.768510 2.754201 1.521720 2.146958 13 H 3.084584 2.939816 3.450230 2.227998 2.448932 14 C 3.356737 3.728496 3.154332 2.496244 3.311082 15 H 3.476001 4.098849 3.077468 2.721030 3.663921 16 H 4.272214 4.474211 4.020648 3.480048 4.196926 11 12 13 14 15 11 H 0.000000 12 C 2.133223 0.000000 13 H 3.044817 1.073702 0.000000 14 C 2.648479 1.313996 2.066623 0.000000 15 H 2.470891 2.079886 3.028921 1.073278 0.000000 16 H 3.707043 2.084443 2.401959 1.072790 1.837213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009386 -0.270096 0.023730 2 1 0 3.941367 0.237736 -0.133865 3 1 0 3.044335 -1.267184 0.418317 4 6 0 1.861292 0.305972 -0.254282 5 1 0 1.855165 1.308056 -0.640745 6 6 0 0.505883 -0.368531 -0.070007 7 1 0 0.596831 -1.116001 0.707451 8 1 0 0.220575 -0.866562 -0.989290 9 6 0 -0.613274 0.640073 0.309549 10 1 0 -0.328618 1.141694 1.227299 11 1 0 -0.713462 1.385129 -0.469610 12 6 0 -1.952656 -0.057537 0.496701 13 1 0 -2.165649 -0.459572 1.469242 14 6 0 -2.822864 -0.216382 -0.474944 15 1 0 -2.634974 0.182875 -1.453318 16 1 0 -3.742171 -0.747170 -0.319967 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6439013 1.3660814 1.3524875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8142264668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689338671 A.U. after 13 cycles Convg = 0.2422D-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 -0.001233859 -0.001031677 0.000128985 2 1 0.002178333 0.000144154 0.000041882 3 1 0.002543035 -0.000251343 0.002051578 4 6 -0.000901691 -0.000519477 -0.006609308 5 1 -0.002533639 0.001441461 -0.000622722 6 6 -0.003418877 -0.002226018 0.006508176 7 1 0.001117569 0.001157161 -0.002733039 8 1 -0.000047786 0.000719180 -0.000928758 9 6 0.003081906 -0.002017778 -0.005328558 10 1 -0.001535460 -0.000217903 0.000840432 11 1 -0.000144807 0.000614460 0.002460815 12 6 0.001726205 0.000729842 0.006471521 13 1 0.002114903 -0.001314777 0.000997356 14 6 -0.000061630 -0.001051447 -0.000955963 15 1 -0.001221159 0.002038130 -0.002060732 16 1 -0.001663041 0.001786032 -0.000261664 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609308 RMS 0.002346353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005055088 RMS 0.001811882 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= 1.00D+00 RLast= 2.70D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01252 Eigenvalues --- 0.02679 0.02681 0.02681 0.02704 0.04000 Eigenvalues --- 0.04102 0.05298 0.05347 0.08997 0.09160 Eigenvalues --- 0.12658 0.12803 0.14542 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20857 0.21992 Eigenvalues --- 0.22001 0.22981 0.27721 0.28519 0.28889 Eigenvalues --- 0.36690 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37386 Eigenvalues --- 0.53921 0.619641000.000001000.000001000.00000 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=-2.31355147D-03. Quartic linear search produced a step of 0.05749. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.09908379 RMS(Int)= 0.00429861 Iteration 2 RMS(Cart)= 0.00592147 RMS(Int)= 0.00002267 Iteration 3 RMS(Cart)= 0.00001462 RMS(Int)= 0.00001865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02767 0.00003 0.00033 0.00020 0.00052 2.02819 R2 2.02748 0.00132 0.00031 0.00307 0.00339 2.03086 R3 2.48358 0.00417 -0.00445 0.00453 0.00008 2.48366 R4 2.02964 0.00196 0.00044 0.00454 0.00498 2.03463 R5 2.88209 -0.00500 -0.00161 -0.01511 -0.01673 2.86536 R6 2.04529 0.00136 0.00134 0.00355 0.00489 2.05019 R7 2.04799 0.00099 0.00149 0.00280 0.00429 2.05228 R8 2.93599 -0.00290 0.00148 -0.00781 -0.00632 2.92967 R9 2.04834 0.00048 0.00151 0.00168 0.00319 2.05154 R10 2.04600 0.00124 0.00138 0.00331 0.00469 2.05069 R11 2.87563 -0.00419 -0.00199 -0.01290 -0.01488 2.86075 R12 2.02900 0.00152 0.00040 0.00353 0.00393 2.03293 R13 2.48309 0.00506 -0.00448 0.00588 0.00140 2.48449 R14 2.02820 0.00118 0.00036 0.00278 0.00313 2.03133 R15 2.02728 0.00022 0.00030 0.00060 0.00090 2.02818 A1 2.05507 -0.00349 -0.00226 -0.01866 -0.02092 2.03415 A2 2.11793 0.00091 0.00135 0.00513 0.00648 2.12442 A3 2.11018 0.00258 0.00091 0.01353 0.01444 2.12461 A4 2.08295 0.00063 -0.00066 0.00459 0.00392 2.08687 A5 2.16150 0.00239 0.00386 0.01038 0.01423 2.17572 A6 2.03872 -0.00303 -0.00320 -0.01502 -0.01823 2.02049 A7 1.89393 0.00223 -0.00096 0.01681 0.01583 1.90977 A8 1.91209 0.00065 0.00008 0.00211 0.00219 1.91428 A9 1.96339 -0.00234 0.00303 -0.00593 -0.00291 1.96048 A10 1.89027 -0.00107 -0.00117 -0.01017 -0.01138 1.87888 A11 1.91068 -0.00026 0.00000 -0.00257 -0.00259 1.90809 A12 1.89222 0.00079 -0.00106 -0.00063 -0.00172 1.89050 A13 1.89452 0.00096 -0.00093 0.00142 0.00048 1.89500 A14 1.91514 -0.00051 0.00026 -0.00557 -0.00531 1.90983 A15 1.94600 -0.00239 0.00203 -0.00692 -0.00488 1.94112 A16 1.89142 -0.00093 -0.00110 -0.00806 -0.00921 1.88221 A17 1.91683 0.00064 0.00036 0.00325 0.00360 1.92043 A18 1.89920 0.00225 -0.00066 0.01567 0.01499 1.91419 A19 2.04616 -0.00358 -0.00277 -0.01701 -0.01981 2.02635 A20 2.15003 0.00319 0.00320 0.01322 0.01639 2.16642 A21 2.08650 0.00039 -0.00045 0.00416 0.00368 2.09018 A22 2.10966 0.00231 0.00088 0.01216 0.01303 2.12269 A23 2.11823 0.00128 0.00137 0.00703 0.00839 2.12662 A24 2.05529 -0.00360 -0.00225 -0.01919 -0.02145 2.03383 D1 -0.00750 -0.00013 -0.00043 -0.00159 -0.00199 -0.00949 D2 3.12709 -0.00028 -0.00083 -0.00982 -0.01068 3.11641 D3 3.13284 -0.00006 -0.00050 0.00028 -0.00019 3.13265 D4 -0.01576 -0.00022 -0.00091 -0.00794 -0.00888 -0.02464 D5 0.46221 -0.00050 -0.00353 -0.12990 -0.13345 0.32877 D6 -1.59835 -0.00088 -0.00158 -0.12863 -0.13023 -1.72858 D7 2.57892 -0.00080 -0.00225 -0.12538 -0.12765 2.45127 D8 -2.68622 -0.00065 -0.00392 -0.13786 -0.14176 -2.82798 D9 1.53640 -0.00103 -0.00198 -0.13659 -0.13854 1.39785 D10 -0.56952 -0.00094 -0.00264 -0.13334 -0.13597 -0.70548 D11 -1.02131 -0.00010 0.00149 0.00713 0.00860 -1.01271 D12 1.04273 -0.00096 -0.00026 -0.00495 -0.00521 1.03751 D13 -3.13504 -0.00002 0.00038 0.00649 0.00687 -3.12817 D14 1.08580 0.00101 0.00222 0.02275 0.02495 1.11075 D15 -3.13335 0.00015 0.00047 0.01066 0.01113 -3.12221 D16 -1.02793 0.00109 0.00111 0.02211 0.02322 -1.00471 D17 -3.13861 0.00004 0.00017 0.00872 0.00889 -3.12972 D18 -1.07457 -0.00082 -0.00157 -0.00337 -0.00493 -1.07950 D19 1.03084 0.00011 -0.00094 0.00808 0.00716 1.03800 D20 1.51442 -0.00029 -0.00324 -0.10146 -0.10471 1.40971 D21 -1.59305 -0.00051 -0.00128 -0.11405 -0.11530 -1.70835 D22 -0.58625 -0.00037 -0.00360 -0.10093 -0.10454 -0.69080 D23 2.58946 -0.00059 -0.00164 -0.11352 -0.11513 2.47433 D24 -2.65403 -0.00096 -0.00207 -0.10237 -0.10448 -2.75852 D25 0.52168 -0.00117 -0.00011 -0.11496 -0.11507 0.40661 D26 -0.04276 0.00010 -0.00246 0.00715 0.00472 -0.03804 D27 3.09875 0.00046 -0.00246 0.01745 0.01501 3.11377 D28 3.13371 -0.00006 -0.00045 -0.00533 -0.00582 3.12789 D29 -0.00796 0.00030 -0.00046 0.00497 0.00448 -0.00349 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.394470 0.001800 NO RMS Displacement 0.099467 0.001200 NO Predicted change in Energy=-1.390210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010895 -0.118449 0.029872 2 1 0 -0.025617 -0.095976 1.102806 3 1 0 0.943907 -0.286162 -0.434000 4 6 0 -1.103997 0.050992 -0.679909 5 1 0 -2.043837 0.208395 -0.178752 6 6 0 -1.154951 0.063088 -2.195290 7 1 0 -0.260430 -0.407022 -2.590087 8 1 0 -1.173080 1.088538 -2.552455 9 6 0 -2.405362 -0.667684 -2.748389 10 1 0 -2.397771 -1.690252 -2.383861 11 1 0 -3.301416 -0.186464 -2.370064 12 6 0 -2.421401 -0.656864 -4.262110 13 1 0 -1.808255 -1.395798 -4.747225 14 6 0 -3.105741 0.200827 -4.986389 15 1 0 -3.737329 0.943361 -4.533371 16 1 0 -3.070809 0.190966 -6.059044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073270 0.000000 3 H 1.074687 1.826998 0.000000 4 C 1.314295 2.088679 2.089989 0.000000 5 H 2.069590 2.410030 3.039137 1.076677 0.000000 6 C 2.508619 3.489718 2.762123 1.516285 2.208542 7 H 2.647589 3.713401 2.472599 2.137793 3.061669 8 H 3.078296 4.010072 3.295343 2.141892 2.677188 9 C 3.708621 4.563084 4.088956 2.547283 2.738841 10 H 3.740835 4.508400 4.115852 2.758483 2.931319 11 H 4.073309 4.774921 4.667017 2.782383 2.557199 12 C 4.951923 5.902263 5.110494 3.881852 4.191067 13 H 5.261444 6.252216 5.235418 4.374041 4.847668 14 C 5.902787 6.830341 6.112369 4.751337 4.923523 15 H 5.986396 6.828141 6.342755 4.751833 4.729777 16 H 6.821562 7.787659 6.927244 5.729139 5.969322 6 7 8 9 10 6 C 0.000000 7 H 1.084913 0.000000 8 H 1.086022 1.752440 0.000000 9 C 1.550314 2.166504 2.154350 0.000000 10 H 2.157397 2.501487 3.041375 1.085626 0.000000 11 H 2.167979 3.056902 2.487711 1.085179 1.754463 12 C 2.528631 2.743699 2.743658 1.513845 2.143891 13 H 3.011234 2.833141 3.375262 2.209533 2.453512 14 C 3.408048 3.769289 3.232220 2.500697 3.294018 15 H 3.593073 4.205795 3.243528 2.748774 3.653864 16 H 4.314564 4.504385 4.086952 3.484327 4.183173 11 12 13 14 15 11 H 0.000000 12 C 2.139051 0.000000 13 H 3.056618 1.075783 0.000000 14 C 2.652063 1.314738 2.071203 0.000000 15 H 2.479197 2.089490 3.039527 1.074935 0.000000 16 H 3.715401 2.090339 2.415105 1.073269 1.827027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010319 -0.232504 -0.042634 2 1 0 3.937402 0.299654 0.053458 3 1 0 3.072686 -1.305041 -0.069599 4 6 0 1.858446 0.395179 -0.123732 5 1 0 1.835670 1.470912 -0.084821 6 6 0 0.514706 -0.286881 -0.291894 7 1 0 0.601049 -1.329657 -0.005191 8 1 0 0.216937 -0.255934 -1.335838 9 6 0 -0.597506 0.386886 0.552200 10 1 0 -0.298450 0.369043 1.595670 11 1 0 -0.698700 1.425090 0.253022 12 6 0 -1.922653 -0.324562 0.380291 13 1 0 -2.059111 -1.218353 0.963237 14 6 0 -2.871282 0.070974 -0.439580 15 1 0 -2.771754 0.965823 -1.026798 16 1 0 -3.787910 -0.476088 -0.551038 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3177907 1.3569785 1.3495411 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9074048439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690885336 A.U. after 13 cycles Convg = 0.4803D-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 0.001379147 -0.001365813 0.000966149 2 1 0.000399199 -0.000274176 0.000067211 3 1 0.000248892 0.000070533 0.000494625 4 6 -0.002214719 0.000688118 -0.003577245 5 1 -0.000183865 0.001203068 -0.000116073 6 6 0.000760839 -0.001122935 0.001988641 7 1 0.000257757 0.001156042 -0.000549839 8 1 -0.000558036 -0.000149047 0.000032519 9 6 0.000025763 -0.001013594 -0.000910682 10 1 -0.000776044 0.000354980 -0.000192702 11 1 0.000579700 0.000230500 0.000379635 12 6 0.000546845 -0.001167278 0.002782826 13 1 0.001216317 0.000407061 0.000162418 14 6 -0.001544689 0.000281119 -0.000986116 15 1 0.000026728 0.000307897 -0.000496992 16 1 -0.000163833 0.000393527 -0.000044375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577245 RMS 0.001030299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002713579 RMS 0.000691149 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= 1.11D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00138 0.00237 0.00238 0.01260 0.01302 Eigenvalues --- 0.02681 0.02681 0.02699 0.02748 0.03977 Eigenvalues --- 0.04102 0.05352 0.05416 0.09003 0.09230 Eigenvalues --- 0.12638 0.12847 0.15896 0.15998 0.15999 Eigenvalues --- 0.16000 0.16005 0.16331 0.20830 0.21999 Eigenvalues --- 0.22048 0.22928 0.27293 0.28533 0.29587 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37347 0.37557 Eigenvalues --- 0.53983 0.611451000.000001000.000001000.00000 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=-1.15388339D-03. Quartic linear search produced a step of 1.18285. Iteration 1 RMS(Cart)= 0.15910138 RMS(Int)= 0.04189006 Iteration 2 RMS(Cart)= 0.07396526 RMS(Int)= 0.00252104 Iteration 3 RMS(Cart)= 0.00360507 RMS(Int)= 0.00003412 Iteration 4 RMS(Cart)= 0.00000598 RMS(Int)= 0.00003375 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02819 0.00006 0.00062 0.00020 0.00081 2.02900 R2 2.03086 0.00000 0.00400 -0.00287 0.00114 2.03200 R3 2.48366 0.00271 0.00009 0.00373 0.00382 2.48748 R4 2.03463 0.00028 0.00589 -0.00279 0.00310 2.03773 R5 2.86536 -0.00218 -0.01979 -0.00036 -0.02015 2.84522 R6 2.05019 -0.00009 0.00579 -0.00344 0.00235 2.05254 R7 2.05228 -0.00014 0.00507 -0.00294 0.00214 2.05442 R8 2.92967 -0.00008 -0.00748 0.00744 -0.00003 2.92963 R9 2.05154 -0.00040 0.00378 -0.00319 0.00059 2.05213 R10 2.05069 -0.00024 0.00555 -0.00398 0.00156 2.05226 R11 2.86075 -0.00142 -0.01760 0.00243 -0.01517 2.84558 R12 2.03293 0.00034 0.00465 -0.00154 0.00311 2.03605 R13 2.48449 0.00236 0.00166 0.00118 0.00284 2.48733 R14 2.03133 -0.00001 0.00371 -0.00262 0.00109 2.03242 R15 2.02818 0.00004 0.00107 -0.00030 0.00077 2.02895 A1 2.03415 -0.00067 -0.02474 0.00960 -0.01515 2.01901 A2 2.12442 0.00022 0.00767 -0.00197 0.00569 2.13011 A3 2.12461 0.00045 0.01708 -0.00762 0.00945 2.13406 A4 2.08687 0.00005 0.00464 -0.00320 0.00138 2.08825 A5 2.17572 0.00047 0.01683 -0.00476 0.01200 2.18772 A6 2.02049 -0.00052 -0.02156 0.00834 -0.01329 2.00720 A7 1.90977 0.00075 0.01873 -0.00426 0.01447 1.92423 A8 1.91428 0.00025 0.00259 -0.00296 -0.00039 1.91389 A9 1.96048 -0.00122 -0.00344 -0.00321 -0.00666 1.95382 A10 1.87888 -0.00040 -0.01347 0.00399 -0.00951 1.86937 A11 1.90809 0.00024 -0.00307 0.00596 0.00287 1.91096 A12 1.89050 0.00040 -0.00203 0.00087 -0.00118 1.88932 A13 1.89500 0.00035 0.00057 0.00029 0.00085 1.89585 A14 1.90983 -0.00008 -0.00628 0.00461 -0.00167 1.90816 A15 1.94112 -0.00060 -0.00578 0.00254 -0.00323 1.93789 A16 1.88221 -0.00021 -0.01089 0.00439 -0.00656 1.87565 A17 1.92043 -0.00004 0.00426 -0.00644 -0.00218 1.91825 A18 1.91419 0.00059 0.01773 -0.00521 0.01252 1.92671 A19 2.02635 -0.00080 -0.02343 0.00750 -0.01605 2.01029 A20 2.16642 0.00088 0.01939 -0.00435 0.01491 2.18133 A21 2.09018 -0.00008 0.00435 -0.00394 0.00029 2.09048 A22 2.12269 0.00047 0.01541 -0.00598 0.00936 2.13206 A23 2.12662 0.00018 0.00992 -0.00421 0.00564 2.13226 A24 2.03383 -0.00065 -0.02538 0.01045 -0.01499 2.01884 D1 -0.00949 0.00010 -0.00236 0.00284 0.00047 -0.00901 D2 3.11641 0.00025 -0.01263 0.03322 0.02059 3.13700 D3 3.13265 0.00001 -0.00023 -0.00521 -0.00545 3.12720 D4 -0.02464 0.00016 -0.01050 0.02517 0.01467 -0.00997 D5 0.32877 -0.00078 -0.15785 -0.18311 -0.34096 -0.01219 D6 -1.72858 -0.00089 -0.15404 -0.18369 -0.33773 -2.06632 D7 2.45127 -0.00076 -0.15099 -0.18065 -0.33163 2.11964 D8 -2.82798 -0.00064 -0.16768 -0.15386 -0.32155 3.13365 D9 1.39785 -0.00074 -0.16388 -0.15445 -0.31833 1.07952 D10 -0.70548 -0.00062 -0.16083 -0.15141 -0.31223 -1.01771 D11 -1.01271 -0.00017 0.01018 -0.00531 0.00487 -1.00784 D12 1.03751 -0.00027 -0.00617 0.00270 -0.00344 1.03407 D13 -3.12817 0.00003 0.00813 0.00090 0.00904 -3.11913 D14 1.11075 0.00014 0.02951 -0.00869 0.02080 1.13155 D15 -3.12221 0.00004 0.01317 -0.00067 0.01249 -3.10972 D16 -1.00471 0.00034 0.02747 -0.00248 0.02498 -0.97973 D17 -3.12972 0.00002 0.01051 -0.00015 0.01036 -3.11936 D18 -1.07950 -0.00007 -0.00583 0.00787 0.00205 -1.07745 D19 1.03800 0.00022 0.00847 0.00607 0.01454 1.05254 D20 1.40971 -0.00059 -0.12385 -0.12477 -0.24861 1.16111 D21 -1.70835 -0.00041 -0.13638 -0.08544 -0.22183 -1.93018 D22 -0.69080 -0.00062 -0.12366 -0.12251 -0.24614 -0.93694 D23 2.47433 -0.00043 -0.13618 -0.08318 -0.21936 2.25497 D24 -2.75852 -0.00069 -0.12359 -0.12082 -0.24441 -3.00293 D25 0.40661 -0.00050 -0.13611 -0.08149 -0.21763 0.18898 D26 -0.03804 0.00008 0.00558 -0.00906 -0.00350 -0.04154 D27 3.11377 -0.00021 0.01776 -0.03918 -0.02144 3.09233 D28 3.12789 0.00028 -0.00688 0.03148 0.02461 -3.13068 D29 -0.00349 -0.00001 0.00530 0.00136 0.00668 0.00319 Item Value Threshold Converged? Maximum Force 0.002714 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.872710 0.001800 NO RMS Displacement 0.223679 0.001200 NO Predicted change in Energy=-1.716981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076392 -0.304495 0.034703 2 1 0 -0.095309 -0.279175 1.107938 3 1 0 0.798655 -0.747981 -0.405594 4 6 0 -1.064616 0.171947 -0.692699 5 1 0 -1.928690 0.595837 -0.206426 6 6 0 -1.113397 0.179861 -2.197511 7 1 0 -0.205675 -0.255368 -2.605373 8 1 0 -1.165879 1.204747 -2.556338 9 6 0 -2.345123 -0.588599 -2.741329 10 1 0 -2.310739 -1.607696 -2.367805 11 1 0 -3.252320 -0.131226 -2.357641 12 6 0 -2.356840 -0.594526 -4.247088 13 1 0 -1.557351 -1.149307 -4.709573 14 6 0 -3.219059 0.058021 -4.997588 15 1 0 -4.025370 0.631745 -4.576368 16 1 0 -3.158878 0.057712 -6.069574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073701 0.000000 3 H 1.075289 1.819267 0.000000 4 C 1.316319 2.094125 2.097730 0.000000 5 H 2.073584 2.419605 3.046953 1.078318 0.000000 6 C 2.508537 3.489013 2.779891 1.505623 2.191383 7 H 2.643696 3.715028 2.467868 2.139789 3.073805 8 H 3.190342 4.095738 3.506884 2.133092 2.544551 9 C 3.596416 4.469257 3.919744 2.532787 2.828787 10 H 3.530252 4.330576 3.775938 2.743343 3.110157 11 H 3.979930 4.690292 4.538861 2.765862 2.628372 12 C 4.859866 5.821536 4.973708 3.858887 4.234056 13 H 5.041339 6.061199 4.923013 4.257203 4.843733 14 C 5.944049 6.866510 6.154516 4.815254 4.990944 15 H 6.142714 6.970401 6.524585 4.905136 4.847034 16 H 6.848000 7.811250 6.956427 5.771462 6.014935 6 7 8 9 10 6 C 0.000000 7 H 1.086155 0.000000 8 H 1.087154 1.748236 0.000000 9 C 1.550296 2.169508 2.154281 0.000000 10 H 2.158237 2.513269 3.042382 1.085938 0.000000 11 H 2.167350 3.059220 2.485466 1.086007 1.751183 12 C 2.519245 2.727227 2.741243 1.505817 2.135496 13 H 2.876498 2.655902 3.214225 2.192935 2.502318 14 C 3.505579 3.860231 3.389724 2.504513 3.242748 15 H 3.787182 4.388833 3.547611 2.771252 3.582291 16 H 4.380843 4.562906 4.198876 3.486708 4.146809 11 12 13 14 15 11 H 0.000000 12 C 2.141621 0.000000 13 H 3.072620 1.077431 0.000000 14 C 2.646931 1.316240 2.074093 0.000000 15 H 2.470320 2.096702 3.046474 1.075511 0.000000 16 H 3.717914 2.095265 2.423094 1.073675 1.819338 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978379 0.223187 0.084514 2 1 0 -3.902014 -0.276299 0.308672 3 1 0 -3.021959 1.297444 0.066668 4 6 0 -1.864613 -0.439003 -0.147275 5 1 0 -1.866119 -1.516509 -0.105453 6 6 0 -0.532962 0.183365 -0.473257 7 1 0 -0.621013 1.265530 -0.503254 8 1 0 -0.210539 -0.138735 -1.460271 9 6 0 0.560361 -0.218468 0.549775 10 1 0 0.234032 0.080396 1.541466 11 1 0 0.668826 -1.299037 0.554166 12 6 0 1.874709 0.439471 0.222532 13 1 0 1.889450 1.511635 0.327902 14 6 0 2.943583 -0.188630 -0.219605 15 1 0 2.967791 -1.256076 -0.348828 16 1 0 3.845348 0.332121 -0.481170 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0090591 1.3607665 1.3442572 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1002730744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692310637 A.U. after 12 cycles Convg = 0.6513D-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 0.000584908 -0.001464818 0.000302955 2 1 -0.000966603 0.000213342 -0.000162414 3 1 -0.000506344 0.000984274 -0.000978787 4 6 -0.001089133 0.000512123 0.002060056 5 1 0.001162626 0.000143950 0.000279597 6 6 0.002839398 0.000901559 -0.002608326 7 1 -0.000584837 -0.000231220 0.000938914 8 1 -0.000653938 -0.000612102 0.000272918 9 6 -0.002190158 -0.001596278 0.002348890 10 1 0.000404033 0.000200703 0.000167857 11 1 0.000512752 -0.000007064 -0.000891403 12 6 0.001224901 0.002005812 -0.001784407 13 1 -0.000789249 -0.000134201 -0.000373138 14 6 -0.000976247 0.000994011 -0.000565759 15 1 0.000664318 -0.000638045 0.000847873 16 1 0.000363572 -0.001272046 0.000145175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839398 RMS 0.001117879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001722637 RMS 0.000652527 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.30D-01 RLast= 9.88D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00169 0.00237 0.00243 0.01271 0.01412 Eigenvalues --- 0.02681 0.02690 0.02704 0.02828 0.04007 Eigenvalues --- 0.04117 0.05365 0.05456 0.08973 0.09184 Eigenvalues --- 0.12657 0.12856 0.15975 0.15997 0.16000 Eigenvalues --- 0.16002 0.16008 0.16941 0.21013 0.21995 Eigenvalues --- 0.22140 0.22846 0.27594 0.28532 0.29724 Eigenvalues --- 0.37183 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37324 0.37619 Eigenvalues --- 0.53992 0.614901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.06645185D-04. Quartic linear search produced a step of 0.07056. Iteration 1 RMS(Cart)= 0.06911846 RMS(Int)= 0.00191127 Iteration 2 RMS(Cart)= 0.00286790 RMS(Int)= 0.00010539 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00010536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02900 -0.00014 0.00006 -0.00037 -0.00032 2.02869 R2 2.03200 -0.00042 0.00008 -0.00088 -0.00080 2.03120 R3 2.48748 -0.00103 0.00027 -0.00182 -0.00155 2.48593 R4 2.03773 -0.00075 0.00022 -0.00170 -0.00148 2.03624 R5 2.84522 0.00147 -0.00142 0.00426 0.00284 2.84806 R6 2.05254 -0.00075 0.00017 -0.00173 -0.00157 2.05097 R7 2.05442 -0.00064 0.00015 -0.00148 -0.00133 2.05310 R8 2.92963 0.00088 0.00000 0.00256 0.00256 2.93219 R9 2.05213 -0.00012 0.00004 -0.00011 -0.00007 2.05206 R10 2.05226 -0.00075 0.00011 -0.00173 -0.00162 2.05064 R11 2.84558 0.00172 -0.00107 0.00525 0.00418 2.84977 R12 2.03605 -0.00036 0.00022 -0.00071 -0.00049 2.03556 R13 2.48733 -0.00073 0.00020 -0.00110 -0.00090 2.48644 R14 2.03242 -0.00051 0.00008 -0.00115 -0.00108 2.03134 R15 2.02895 -0.00012 0.00005 -0.00029 -0.00024 2.02871 A1 2.01901 0.00150 -0.00107 0.00808 0.00699 2.02599 A2 2.13011 -0.00046 0.00040 -0.00248 -0.00211 2.12800 A3 2.13406 -0.00104 0.00067 -0.00554 -0.00490 2.12917 A4 2.08825 -0.00001 0.00010 -0.00090 -0.00082 2.08744 A5 2.18772 -0.00141 0.00085 -0.00564 -0.00480 2.18292 A6 2.00720 0.00141 -0.00094 0.00652 0.00558 2.01278 A7 1.92423 -0.00014 0.00102 -0.00329 -0.00229 1.92195 A8 1.91389 0.00036 -0.00003 0.00310 0.00307 1.91696 A9 1.95382 -0.00071 -0.00047 -0.00545 -0.00594 1.94789 A10 1.86937 0.00032 -0.00067 0.00709 0.00642 1.87579 A11 1.91096 0.00022 0.00020 -0.00105 -0.00086 1.91010 A12 1.88932 0.00000 -0.00008 0.00024 0.00016 1.88947 A13 1.89585 -0.00061 0.00006 -0.00318 -0.00313 1.89273 A14 1.90816 0.00022 -0.00012 0.00060 0.00048 1.90864 A15 1.93789 0.00054 -0.00023 0.00147 0.00124 1.93913 A16 1.87565 0.00030 -0.00046 0.00276 0.00230 1.87795 A17 1.91825 0.00030 -0.00015 0.00454 0.00439 1.92263 A18 1.92671 -0.00074 0.00088 -0.00611 -0.00523 1.92148 A19 2.01029 0.00086 -0.00113 0.00437 0.00275 2.01305 A20 2.18133 -0.00050 0.00105 -0.00064 -0.00007 2.18126 A21 2.09048 -0.00033 0.00002 -0.00116 -0.00162 2.08885 A22 2.13206 -0.00084 0.00066 -0.00434 -0.00380 2.12826 A23 2.13226 -0.00064 0.00040 -0.00343 -0.00316 2.12911 A24 2.01884 0.00148 -0.00106 0.00796 0.00678 2.02562 D1 -0.00901 0.00016 0.00003 0.00410 0.00414 -0.00487 D2 3.13700 0.00025 0.00145 0.00926 0.01071 -3.13547 D3 3.12720 0.00053 -0.00038 0.01856 0.01818 -3.13780 D4 -0.00997 0.00062 0.00104 0.02372 0.02475 0.01478 D5 -0.01219 0.00004 -0.02406 -0.06942 -0.09349 -0.10568 D6 -2.06632 -0.00049 -0.02383 -0.07799 -0.10183 -2.16815 D7 2.11964 -0.00026 -0.02340 -0.07685 -0.10024 2.01939 D8 3.13365 0.00013 -0.02269 -0.06446 -0.08716 3.04649 D9 1.07952 -0.00040 -0.02246 -0.07303 -0.09550 0.98402 D10 -1.01771 -0.00018 -0.02203 -0.07189 -0.09391 -1.11163 D11 -1.00784 0.00017 0.00034 -0.01533 -0.01499 -1.02284 D12 1.03407 0.00030 -0.00024 -0.01350 -0.01374 1.02033 D13 -3.11913 -0.00014 0.00064 -0.01981 -0.01917 -3.13830 D14 1.13155 -0.00033 0.00147 -0.02395 -0.02248 1.10907 D15 -3.10972 -0.00020 0.00088 -0.02212 -0.02123 -3.13095 D16 -0.97973 -0.00064 0.00176 -0.02843 -0.02666 -1.00639 D17 -3.11936 0.00017 0.00073 -0.01594 -0.01521 -3.13457 D18 -1.07745 0.00030 0.00014 -0.01410 -0.01396 -1.09141 D19 1.05254 -0.00014 0.00103 -0.02041 -0.01939 1.03315 D20 1.16111 0.00016 -0.01754 -0.00357 -0.02108 1.14002 D21 -1.93018 -0.00057 -0.01565 -0.06307 -0.07875 -2.00893 D22 -0.93694 0.00039 -0.01737 -0.00352 -0.02086 -0.95780 D23 2.25497 -0.00034 -0.01548 -0.06301 -0.07853 2.17644 D24 -3.00293 0.00029 -0.01725 -0.00597 -0.02318 -3.02611 D25 0.18898 -0.00044 -0.01536 -0.06547 -0.08085 0.10813 D26 -0.04154 0.00031 -0.00025 0.02712 0.02683 -0.01471 D27 3.09233 0.00109 -0.00151 0.05826 0.05670 -3.13416 D28 -3.13068 -0.00048 0.00174 -0.03506 -0.03328 3.11923 D29 0.00319 0.00030 0.00047 -0.00392 -0.00341 -0.00022 Item Value Threshold Converged? Maximum Force 0.001723 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.214812 0.001800 NO RMS Displacement 0.069160 0.001200 NO Predicted change in Energy=-2.328448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117719 -0.357164 0.040913 2 1 0 -0.147145 -0.335134 1.113817 3 1 0 0.723562 -0.861655 -0.398486 4 6 0 -1.051902 0.208618 -0.692384 5 1 0 -1.877042 0.707346 -0.211249 6 6 0 -1.085228 0.214282 -2.199132 7 1 0 -0.173695 -0.222566 -2.594358 8 1 0 -1.141434 1.236529 -2.562765 9 6 0 -2.310637 -0.564462 -2.746444 10 1 0 -2.261272 -1.585064 -2.378856 11 1 0 -3.221603 -0.119914 -2.359060 12 6 0 -2.330376 -0.555550 -4.254319 13 1 0 -1.516523 -1.077582 -4.729110 14 6 0 -3.252457 0.023336 -4.993166 15 1 0 -4.090753 0.536346 -4.557759 16 1 0 -3.222758 -0.005870 -6.065907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073534 0.000000 3 H 1.074865 1.822749 0.000000 4 C 1.315496 2.092036 2.093832 0.000000 5 H 2.071710 2.415597 3.043019 1.077533 0.000000 6 C 2.506078 3.486759 2.769781 1.507127 2.195851 7 H 2.639300 3.709979 2.456697 2.138848 3.073327 8 H 3.219781 4.120193 3.544670 2.136104 2.520076 9 C 3.552635 4.431129 3.848063 2.530065 2.869271 10 H 3.458011 4.269734 3.654370 2.743002 3.178255 11 H 3.930681 4.643220 4.467478 2.755603 2.665577 12 C 4.835724 5.799307 4.928254 3.860807 4.259910 13 H 5.022825 6.047001 4.880462 4.262082 4.871038 14 C 5.942501 6.860518 6.140279 4.834615 5.022586 15 H 6.142568 6.962636 6.513953 4.927793 4.880769 16 H 6.859878 7.817688 6.958841 5.799429 6.049517 6 7 8 9 10 6 C 0.000000 7 H 1.085326 0.000000 8 H 1.086451 1.751135 0.000000 9 C 1.551650 2.169456 2.155073 0.000000 10 H 2.157087 2.502163 3.041257 1.085903 0.000000 11 H 2.168263 3.058700 2.491693 1.085150 1.751940 12 C 2.523257 2.741828 2.736144 1.508031 2.140569 13 H 2.873276 2.662969 3.191998 2.196560 2.517118 14 C 3.541182 3.910693 3.440219 2.506052 3.225526 15 H 3.834061 4.446822 3.628875 2.767933 3.548943 16 H 4.423737 4.625515 4.259984 3.487525 4.124640 11 12 13 14 15 11 H 0.000000 12 C 2.139175 0.000000 13 H 3.072713 1.077173 0.000000 14 C 2.638179 1.315765 2.072490 0.000000 15 H 2.453645 2.093618 3.043154 1.074941 0.000000 16 H 3.708601 2.092927 2.418022 1.073549 1.822615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961351 0.218825 0.140624 2 1 0 -3.880506 -0.277734 0.387725 3 1 0 -2.986936 1.293329 0.151700 4 6 0 -1.870634 -0.449223 -0.166913 5 1 0 -1.889236 -1.526593 -0.169326 6 6 0 -0.543506 0.173390 -0.516937 7 1 0 -0.643075 1.252110 -0.583132 8 1 0 -0.213431 -0.183999 -1.488379 9 6 0 0.547356 -0.181395 0.527938 10 1 0 0.217191 0.168222 1.501563 11 1 0 0.653363 -1.259835 0.585212 12 6 0 1.868722 0.450741 0.169398 13 1 0 1.887687 1.527355 0.198459 14 6 0 2.958123 -0.211563 -0.155866 15 1 0 2.985592 -1.285953 -0.176629 16 1 0 3.877098 0.288444 -0.396667 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0170864 1.3618727 1.3444253 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0954200170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692476264 A.U. after 11 cycles Convg = 0.4128D-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 0.001240557 -0.000417677 0.000568231 2 1 -0.000403476 -0.000064528 -0.000084818 3 1 -0.000288900 0.000057947 -0.000348691 4 6 -0.001052711 0.000896523 0.000659950 5 1 0.000230292 -0.000290065 -0.000008028 6 6 0.001187374 0.000715357 -0.000881905 7 1 -0.000278265 -0.000187311 0.000398506 8 1 -0.000130874 -0.000427372 0.000200316 9 6 -0.000164672 0.001033323 0.000760593 10 1 0.000184455 0.000097639 -0.000579888 11 1 0.000116089 0.000007957 -0.000283933 12 6 -0.000906833 -0.002820326 -0.000341222 13 1 0.000362414 0.000957795 -0.000129529 14 6 -0.001416816 -0.000325045 -0.000344434 15 1 0.000574984 0.000358739 0.000304166 16 1 0.000746381 0.000407045 0.000110685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002820326 RMS 0.000703245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001242380 RMS 0.000389382 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= 7.11D-01 RLast= 2.91D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00177 0.00238 0.00243 0.01261 0.01739 Eigenvalues --- 0.02608 0.02682 0.02707 0.03666 0.04003 Eigenvalues --- 0.04295 0.05286 0.05391 0.08978 0.09180 Eigenvalues --- 0.12651 0.12803 0.15000 0.15989 0.16000 Eigenvalues --- 0.16004 0.16006 0.16088 0.20585 0.21634 Eigenvalues --- 0.22045 0.23063 0.27189 0.28559 0.29389 Eigenvalues --- 0.36981 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37295 0.37428 Eigenvalues --- 0.54051 0.615211000.000001000.000001000.00000 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=-1.06806658D-04. Quartic linear search produced a step of -0.18080. Iteration 1 RMS(Cart)= 0.01313488 RMS(Int)= 0.00010740 Iteration 2 RMS(Cart)= 0.00017549 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02869 -0.00008 0.00006 -0.00040 -0.00035 2.02834 R2 2.03120 -0.00011 0.00014 -0.00036 -0.00022 2.03098 R3 2.48593 0.00065 0.00028 0.00088 0.00116 2.48708 R4 2.03624 -0.00031 0.00027 -0.00115 -0.00089 2.03536 R5 2.84806 0.00078 -0.00051 0.00395 0.00344 2.85150 R6 2.05097 -0.00030 0.00028 -0.00130 -0.00101 2.04995 R7 2.05310 -0.00046 0.00024 -0.00163 -0.00139 2.05171 R8 2.93219 0.00072 -0.00046 0.00205 0.00159 2.93378 R9 2.05206 -0.00028 0.00001 -0.00063 -0.00062 2.05144 R10 2.05064 -0.00020 0.00029 -0.00103 -0.00074 2.04990 R11 2.84977 0.00040 -0.00076 0.00324 0.00248 2.85224 R12 2.03556 -0.00013 0.00009 -0.00044 -0.00035 2.03521 R13 2.48644 0.00022 0.00016 0.00082 0.00098 2.48741 R14 2.03134 -0.00015 0.00019 -0.00062 -0.00042 2.03092 R15 2.02871 -0.00010 0.00004 -0.00036 -0.00032 2.02839 A1 2.02599 0.00050 -0.00126 0.00516 0.00390 2.02990 A2 2.12800 -0.00013 0.00038 -0.00169 -0.00131 2.12668 A3 2.12917 -0.00037 0.00089 -0.00345 -0.00257 2.12660 A4 2.08744 0.00021 0.00015 0.00068 0.00082 2.08826 A5 2.18292 -0.00071 0.00087 -0.00515 -0.00429 2.17863 A6 2.01278 0.00051 -0.00101 0.00438 0.00336 2.01614 A7 1.92195 -0.00007 0.00041 -0.00230 -0.00190 1.92005 A8 1.91696 0.00015 -0.00056 0.00287 0.00232 1.91928 A9 1.94789 -0.00032 0.00107 -0.00478 -0.00371 1.94418 A10 1.87579 0.00012 -0.00116 0.00527 0.00411 1.87990 A11 1.91010 0.00007 0.00016 -0.00170 -0.00156 1.90854 A12 1.88947 0.00007 -0.00003 0.00108 0.00105 1.89052 A13 1.89273 -0.00025 0.00057 -0.00217 -0.00160 1.89113 A14 1.90864 -0.00022 -0.00009 0.00061 0.00053 1.90917 A15 1.93913 0.00124 -0.00022 0.00438 0.00416 1.94329 A16 1.87795 0.00032 -0.00042 0.00225 0.00183 1.87978 A17 1.92263 -0.00067 -0.00079 -0.00216 -0.00296 1.91968 A18 1.92148 -0.00045 0.00095 -0.00296 -0.00202 1.91946 A19 2.01305 0.00046 -0.00050 0.00288 0.00237 2.01542 A20 2.18126 -0.00050 0.00001 -0.00225 -0.00225 2.17902 A21 2.08885 0.00005 0.00029 -0.00053 -0.00026 2.08860 A22 2.12826 -0.00025 0.00069 -0.00240 -0.00176 2.12650 A23 2.12911 -0.00029 0.00057 -0.00262 -0.00210 2.12701 A24 2.02562 0.00055 -0.00123 0.00533 0.00405 2.02968 D1 -0.00487 0.00014 -0.00075 0.00307 0.00232 -0.00255 D2 -3.13547 0.00031 -0.00194 0.01321 0.01128 -3.12420 D3 -3.13780 -0.00017 -0.00329 0.00092 -0.00236 -3.14016 D4 0.01478 0.00000 -0.00447 0.01107 0.00659 0.02137 D5 -0.10568 0.00003 0.01690 -0.03062 -0.01372 -0.11940 D6 -2.16815 -0.00017 0.01841 -0.03743 -0.01902 -2.18717 D7 2.01939 -0.00014 0.01812 -0.03761 -0.01948 1.99991 D8 3.04649 0.00020 0.01576 -0.02085 -0.00509 3.04140 D9 0.98402 0.00000 0.01727 -0.02765 -0.01039 0.97364 D10 -1.11163 0.00002 0.01698 -0.02783 -0.01085 -1.12248 D11 -1.02284 -0.00004 0.00271 -0.01086 -0.00815 -1.03099 D12 1.02033 0.00009 0.00248 -0.00905 -0.00657 1.01376 D13 -3.13830 0.00019 0.00347 -0.00949 -0.00603 3.13886 D14 1.10907 -0.00029 0.00407 -0.01813 -0.01406 1.09501 D15 -3.13095 -0.00017 0.00384 -0.01632 -0.01248 3.13975 D16 -1.00639 -0.00007 0.00482 -0.01676 -0.01194 -1.01833 D17 -3.13457 -0.00006 0.00275 -0.01216 -0.00941 3.13920 D18 -1.09141 0.00006 0.00252 -0.01036 -0.00783 -1.09924 D19 1.03315 0.00016 0.00351 -0.01080 -0.00729 1.02586 D20 1.14002 -0.00045 0.00381 -0.03085 -0.02705 1.11297 D21 -2.00893 0.00028 0.01424 -0.01475 -0.00050 -2.00942 D22 -0.95780 -0.00051 0.00377 -0.02956 -0.02579 -0.98359 D23 2.17644 0.00023 0.01420 -0.01345 0.00076 2.17720 D24 -3.02611 -0.00021 0.00419 -0.02917 -0.02499 -3.05110 D25 0.10813 0.00052 0.01462 -0.01306 0.00156 0.10969 D26 -0.01471 0.00014 -0.00485 0.00475 -0.00008 -0.01479 D27 -3.13416 -0.00102 -0.01025 -0.01325 -0.02348 3.12555 D28 3.11923 0.00090 0.00602 0.02152 0.02752 -3.13644 D29 -0.00022 -0.00025 0.00062 0.00352 0.00412 0.00390 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.039049 0.001800 NO RMS Displacement 0.013189 0.001200 NO Predicted change in Energy=-6.253925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126726 -0.361791 0.040970 2 1 0 -0.162386 -0.344698 1.113592 3 1 0 0.707116 -0.877174 -0.399686 4 6 0 -1.050603 0.219947 -0.693995 5 1 0 -1.870698 0.728010 -0.215054 6 6 0 -1.078426 0.219288 -2.202686 7 1 0 -0.167408 -0.223838 -2.590568 8 1 0 -1.133614 1.238437 -2.572919 9 6 0 -2.303517 -0.564310 -2.746147 10 1 0 -2.247593 -1.584120 -2.378273 11 1 0 -3.214804 -0.122812 -2.357128 12 6 0 -2.332304 -0.561014 -4.255211 13 1 0 -1.507011 -1.059264 -4.735355 14 6 0 -3.262572 0.013018 -4.988484 15 1 0 -4.098426 0.523585 -4.546118 16 1 0 -3.228013 -0.001768 -6.061205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073351 0.000000 3 H 1.074751 1.824712 0.000000 4 C 1.316109 2.091680 2.092814 0.000000 5 H 2.072354 2.415436 3.042339 1.077064 0.000000 6 C 2.505469 3.486389 2.764271 1.508948 2.199358 7 H 2.635465 3.706135 2.447775 2.138684 3.074131 8 H 3.225983 4.127949 3.547821 2.138823 2.522569 9 C 3.542238 4.419305 3.829839 2.529067 2.874692 10 H 3.441642 4.251749 3.625587 2.743034 3.188653 11 H 3.917169 4.627352 4.447707 2.750866 2.668146 12 C 4.833366 5.794772 4.919664 3.864572 4.265857 13 H 5.020452 6.043906 4.871708 4.263482 4.874396 14 C 5.938806 6.853791 6.132530 4.835107 5.023362 15 H 6.131856 6.948283 6.499865 4.921409 4.874698 16 H 6.854497 7.809826 6.950134 5.796310 6.045855 6 7 8 9 10 6 C 0.000000 7 H 1.084789 0.000000 8 H 1.085718 1.752744 0.000000 9 C 1.552489 2.168661 2.156056 0.000000 10 H 2.156400 2.494516 3.040668 1.085574 0.000000 11 H 2.169101 3.057994 2.496181 1.084758 1.752531 12 C 2.528624 2.751636 2.739524 1.509342 2.139350 13 H 2.869285 2.663191 3.177261 2.199171 2.525821 14 C 3.545943 3.922518 3.445152 2.506226 3.224009 15 H 3.834667 4.453731 3.632443 2.764979 3.545075 16 H 4.422416 4.632703 4.253558 3.487228 4.126627 11 12 13 14 15 11 H 0.000000 12 C 2.138585 0.000000 13 H 3.073998 1.076986 0.000000 14 C 2.635292 1.316283 2.072645 0.000000 15 H 2.447508 2.092886 3.042475 1.074718 0.000000 16 H 3.706078 2.092048 2.416201 1.073379 1.824583 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957037 -0.216708 -0.149536 2 1 0 -3.872729 0.279875 -0.408369 3 1 0 -2.977196 -1.291165 -0.164591 4 6 0 -1.870859 0.452999 0.172724 5 1 0 -1.890671 1.529870 0.177543 6 6 0 -0.544795 -0.174303 0.526235 7 1 0 -0.649993 -1.251902 0.593162 8 1 0 -0.210752 0.185706 1.494529 9 6 0 0.543714 0.171998 -0.525167 10 1 0 0.211371 -0.189902 -1.493179 11 1 0 0.648081 1.249533 -0.593915 12 6 0 1.870520 -0.452870 -0.168456 13 1 0 1.888669 -1.529686 -0.162230 14 6 0 2.958492 0.218897 0.144026 15 1 0 2.978228 1.293391 0.153604 16 1 0 3.874779 -0.275800 0.404481 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9291724 1.3629133 1.3455997 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0689178042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692532768 A.U. after 12 cycles Convg = 0.6214D-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 0.000143716 -0.000000894 -0.000011309 2 1 0.000042735 0.000036864 0.000025402 3 1 -0.000110929 -0.000022640 0.000003769 4 6 -0.000170169 -0.000119159 -0.000033215 5 1 0.000036073 -0.000047961 -0.000095954 6 6 0.000180043 0.000269291 -0.000127357 7 1 0.000069618 0.000056859 0.000119592 8 1 0.000041477 -0.000075248 0.000052864 9 6 -0.000231299 0.000059700 -0.000118958 10 1 0.000015605 -0.000015230 -0.000053690 11 1 -0.000061963 -0.000036923 -0.000060383 12 6 -0.000015091 0.000056809 0.000105563 13 1 -0.000123262 -0.000153846 -0.000002204 14 6 0.000251121 0.000286535 0.000177295 15 1 -0.000071220 -0.000235876 0.000015088 16 1 0.000003545 -0.000058280 0.000003497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286535 RMS 0.000114206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000300275 RMS 0.000086764 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= 9.03D-01 RLast= 7.59D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00186 0.00241 0.00243 0.01266 0.01737 Eigenvalues --- 0.02675 0.02696 0.02796 0.03865 0.03997 Eigenvalues --- 0.04342 0.05203 0.05383 0.08984 0.09140 Eigenvalues --- 0.12646 0.12689 0.14438 0.15987 0.16000 Eigenvalues --- 0.16003 0.16024 0.16072 0.20228 0.21415 Eigenvalues --- 0.22049 0.23210 0.27638 0.28601 0.29110 Eigenvalues --- 0.36801 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37247 0.37291 0.37410 Eigenvalues --- 0.54016 0.615171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.93626940D-06. Quartic linear search produced a step of -0.08325. Iteration 1 RMS(Cart)= 0.00314885 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02834 0.00002 0.00003 0.00001 0.00004 2.02838 R2 2.03098 -0.00008 0.00002 -0.00022 -0.00020 2.03078 R3 2.48708 0.00006 -0.00010 0.00034 0.00024 2.48732 R4 2.03536 -0.00009 0.00007 -0.00035 -0.00027 2.03508 R5 2.85150 -0.00011 -0.00029 0.00018 -0.00010 2.85140 R6 2.04995 -0.00001 0.00008 -0.00017 -0.00008 2.04987 R7 2.05171 -0.00009 0.00012 -0.00042 -0.00031 2.05140 R8 2.93378 0.00021 -0.00013 0.00084 0.00071 2.93449 R9 2.05144 0.00000 0.00005 -0.00013 -0.00007 2.05136 R10 2.04990 0.00002 0.00006 -0.00007 -0.00001 2.04989 R11 2.85224 -0.00030 -0.00021 -0.00059 -0.00080 2.85145 R12 2.03521 -0.00002 0.00003 -0.00012 -0.00009 2.03512 R13 2.48741 -0.00024 -0.00008 -0.00021 -0.00029 2.48712 R14 2.03092 -0.00005 0.00004 -0.00018 -0.00014 2.03078 R15 2.02839 0.00000 0.00003 -0.00005 -0.00003 2.02837 A1 2.02990 0.00001 -0.00032 0.00058 0.00025 2.03015 A2 2.12668 0.00004 0.00011 0.00006 0.00017 2.12685 A3 2.12660 -0.00005 0.00021 -0.00063 -0.00042 2.12618 A4 2.08826 0.00009 -0.00007 0.00059 0.00052 2.08878 A5 2.17863 -0.00005 0.00036 -0.00082 -0.00046 2.17818 A6 2.01614 -0.00004 -0.00028 0.00025 -0.00003 2.01610 A7 1.92005 -0.00006 0.00016 -0.00126 -0.00110 1.91895 A8 1.91928 0.00006 -0.00019 0.00042 0.00023 1.91951 A9 1.94418 -0.00019 0.00031 -0.00125 -0.00094 1.94324 A10 1.87990 -0.00004 -0.00034 0.00053 0.00019 1.88009 A11 1.90854 0.00017 0.00013 0.00086 0.00099 1.90953 A12 1.89052 0.00007 -0.00009 0.00078 0.00070 1.89122 A13 1.89113 0.00001 0.00013 -0.00011 0.00002 1.89115 A14 1.90917 0.00006 -0.00004 0.00082 0.00078 1.90995 A15 1.94329 0.00003 -0.00035 0.00067 0.00032 1.94361 A16 1.87978 0.00001 -0.00015 0.00035 0.00020 1.87998 A17 1.91968 -0.00005 0.00025 -0.00121 -0.00096 1.91871 A18 1.91946 -0.00005 0.00017 -0.00052 -0.00035 1.91912 A19 2.01542 0.00008 -0.00020 0.00078 0.00060 2.01601 A20 2.17902 -0.00014 0.00019 -0.00102 -0.00082 2.17819 A21 2.08860 0.00006 0.00002 0.00021 0.00024 2.08884 A22 2.12650 -0.00003 0.00015 -0.00043 -0.00029 2.12621 A23 2.12701 -0.00002 0.00017 -0.00040 -0.00022 2.12679 A24 2.02968 0.00005 -0.00034 0.00083 0.00050 2.03017 D1 -0.00255 -0.00003 -0.00019 -0.00024 -0.00043 -0.00298 D2 -3.12420 -0.00006 -0.00094 -0.00129 -0.00223 -3.12643 D3 -3.14016 -0.00005 0.00020 -0.00191 -0.00172 3.14130 D4 0.02137 -0.00008 -0.00055 -0.00297 -0.00351 0.01786 D5 -0.11940 -0.00002 0.00114 0.00019 0.00133 -0.11807 D6 -2.18717 0.00003 0.00158 0.00005 0.00163 -2.18554 D7 1.99991 0.00003 0.00162 -0.00041 0.00121 2.00112 D8 3.04140 -0.00005 0.00042 -0.00083 -0.00040 3.04100 D9 0.97364 0.00000 0.00086 -0.00097 -0.00011 0.97353 D10 -1.12248 0.00000 0.00090 -0.00143 -0.00052 -1.12300 D11 -1.03099 0.00001 0.00068 0.00188 0.00256 -1.02842 D12 1.01376 0.00005 0.00055 0.00269 0.00324 1.01700 D13 3.13886 0.00005 0.00050 0.00304 0.00354 -3.14078 D14 1.09501 -0.00008 0.00117 0.00007 0.00124 1.09625 D15 3.13975 -0.00003 0.00104 0.00088 0.00192 -3.14152 D16 -1.01833 -0.00004 0.00099 0.00122 0.00222 -1.01611 D17 3.13920 0.00001 0.00078 0.00162 0.00240 -3.14158 D18 -1.09924 0.00005 0.00065 0.00243 0.00308 -1.09616 D19 1.02586 0.00005 0.00061 0.00278 0.00339 1.02924 D20 1.11297 0.00002 0.00225 0.00416 0.00641 1.11938 D21 -2.00942 -0.00003 0.00004 0.00544 0.00548 -2.00394 D22 -0.98359 0.00003 0.00215 0.00467 0.00682 -0.97677 D23 2.17720 -0.00003 -0.00006 0.00595 0.00588 2.18309 D24 -3.05110 0.00008 0.00208 0.00529 0.00737 -3.04373 D25 0.10969 0.00003 -0.00013 0.00657 0.00644 0.11613 D26 -0.01479 -0.00018 0.00001 -0.00559 -0.00559 -0.02038 D27 3.12555 0.00007 0.00195 -0.00126 0.00070 3.12624 D28 -3.13644 -0.00023 -0.00229 -0.00427 -0.00656 3.14019 D29 0.00390 0.00001 -0.00034 0.00007 -0.00027 0.00363 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.014378 0.001800 NO RMS Displacement 0.003150 0.001200 NO Predicted change in Energy=-2.940456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125726 -0.361738 0.039540 2 1 0 -0.159633 -0.345405 1.112253 3 1 0 0.707373 -0.876446 -0.403045 4 6 0 -1.051691 0.219064 -0.693764 5 1 0 -1.872144 0.725326 -0.213859 6 6 0 -1.079732 0.221176 -2.202395 7 1 0 -0.167783 -0.220075 -2.590107 8 1 0 -1.136131 1.240709 -2.570905 9 6 0 -2.304399 -0.563795 -2.745902 10 1 0 -2.247944 -1.583291 -2.377353 11 1 0 -3.216603 -0.122801 -2.358473 12 6 0 -2.332301 -0.562947 -4.254564 13 1 0 -1.510063 -1.066873 -4.733919 14 6 0 -3.259581 0.014866 -4.988374 15 1 0 -4.095254 0.525859 -4.546340 16 1 0 -3.225370 -0.002135 -6.061059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073372 0.000000 3 H 1.074644 1.824783 0.000000 4 C 1.316236 2.091910 2.092597 0.000000 5 H 2.072654 2.416140 3.042265 1.076919 0.000000 6 C 2.505233 3.486328 2.763363 1.508893 2.199173 7 H 2.633796 3.704489 2.445396 2.137815 3.073302 8 H 3.225396 4.127343 3.546895 2.138820 2.522500 9 C 3.542052 4.419623 3.828511 2.528521 2.874008 10 H 3.440549 4.250971 3.623730 2.741164 3.186165 11 H 3.919321 4.630394 4.448512 2.752267 2.669505 12 C 4.832059 5.794008 4.916513 3.864040 4.265993 13 H 5.019913 6.043335 4.869266 4.264575 4.875862 14 C 5.936565 6.852527 6.128328 4.833235 5.022523 15 H 6.129868 6.947509 6.496043 4.919324 4.873643 16 H 6.852329 7.808519 6.945790 5.794969 6.045674 6 7 8 9 10 6 C 0.000000 7 H 1.084746 0.000000 8 H 1.085554 1.752699 0.000000 9 C 1.552865 2.169687 2.156782 0.000000 10 H 2.156718 2.496136 3.041146 1.085535 0.000000 11 H 2.169999 3.059153 2.496527 1.084754 1.752623 12 C 2.528869 2.751930 2.742026 1.508921 2.138256 13 H 2.872781 2.667342 3.184869 2.199152 2.522808 14 C 3.543443 3.919962 3.443238 2.505176 3.224120 15 H 3.831485 4.450651 3.629017 2.763347 3.544795 16 H 4.420737 4.630749 4.253322 3.486247 4.126149 11 12 13 14 15 11 H 0.000000 12 C 2.137962 0.000000 13 H 3.073482 1.076939 0.000000 14 C 2.633853 1.316128 2.072612 0.000000 15 H 2.445312 2.092519 3.042235 1.074643 0.000000 16 H 3.704562 2.091771 2.416039 1.073365 1.824788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956225 0.218954 -0.147892 2 1 0 3.872924 -0.274921 -0.408428 3 1 0 2.974231 1.293397 -0.158301 4 6 0 1.870498 -0.453913 0.169791 5 1 0 1.891064 -1.530635 0.168758 6 6 0 0.544322 0.170462 0.527801 7 1 0 0.650030 1.247587 0.600612 8 1 0 0.211150 -0.194929 1.494193 9 6 0 -0.543918 -0.171169 -0.525960 10 1 0 -0.210684 0.194232 -1.492306 11 1 0 -0.650001 -1.248248 -0.599031 12 6 0 -1.870071 0.453923 -0.169001 13 1 0 -1.889245 1.530685 -0.165322 14 6 0 -2.956932 -0.218335 0.145638 15 1 0 -2.976742 -1.292777 0.151867 16 1 0 -3.873467 0.276077 0.405701 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9107323 1.3636882 1.3464164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0903341577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692534967 A.U. after 13 cycles Convg = 0.7750D-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 -0.000146604 0.000006684 -0.000054947 2 1 0.000011368 -0.000015582 0.000002454 3 1 0.000029636 0.000033599 0.000008484 4 6 0.000134063 0.000026812 0.000063018 5 1 -0.000006537 0.000004053 0.000001042 6 6 -0.000041895 -0.000066600 0.000055636 7 1 -0.000006596 -0.000000304 -0.000042611 8 1 -0.000013021 -0.000008129 -0.000004010 9 6 -0.000023807 -0.000095480 -0.000127052 10 1 0.000028746 0.000000458 0.000083198 11 1 0.000027619 0.000021830 0.000035504 12 6 0.000039681 0.000116198 0.000035600 13 1 0.000001289 0.000007147 0.000003641 14 6 -0.000053689 -0.000131372 -0.000037482 15 1 0.000033775 0.000068568 -0.000010100 16 1 -0.000014029 0.000032119 -0.000012375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146604 RMS 0.000054484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109706 RMS 0.000029786 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= 7.48D-01 RLast= 2.06D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00184 0.00227 0.00244 0.01277 0.01745 Eigenvalues --- 0.02673 0.02687 0.03027 0.04000 0.04279 Eigenvalues --- 0.04465 0.05236 0.05387 0.08950 0.09795 Eigenvalues --- 0.12628 0.12753 0.14703 0.15930 0.15990 Eigenvalues --- 0.16000 0.16012 0.16087 0.20419 0.21441 Eigenvalues --- 0.22165 0.23176 0.27802 0.28492 0.29141 Eigenvalues --- 0.36710 0.37194 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37262 0.37316 0.37398 Eigenvalues --- 0.54755 0.613061000.000001000.000001000.00000 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=-3.70993161D-07. Quartic linear search produced a step of -0.20118. Iteration 1 RMS(Cart)= 0.00175075 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 R2 2.03078 0.00000 0.00004 -0.00004 0.00000 2.03078 R3 2.48732 -0.00011 -0.00005 -0.00011 -0.00016 2.48716 R4 2.03508 0.00001 0.00006 -0.00004 0.00001 2.03509 R5 2.85140 0.00002 0.00002 -0.00002 0.00000 2.85140 R6 2.04987 0.00001 0.00002 0.00002 0.00003 2.04991 R7 2.05140 -0.00001 0.00006 -0.00007 -0.00001 2.05139 R8 2.93449 -0.00003 -0.00014 0.00009 -0.00005 2.93444 R9 2.05136 0.00003 0.00001 0.00005 0.00007 2.05143 R10 2.04989 0.00000 0.00000 0.00001 0.00001 2.04990 R11 2.85145 0.00002 0.00016 -0.00020 -0.00004 2.85141 R12 2.03512 0.00000 0.00002 -0.00003 -0.00001 2.03511 R13 2.48712 0.00004 0.00006 -0.00004 0.00002 2.48714 R14 2.03078 0.00000 0.00003 -0.00003 0.00000 2.03078 R15 2.02837 0.00001 0.00001 0.00002 0.00003 2.02839 A1 2.03015 -0.00002 -0.00005 -0.00009 -0.00014 2.03001 A2 2.12685 0.00002 -0.00003 0.00015 0.00012 2.12697 A3 2.12618 0.00000 0.00008 -0.00006 0.00002 2.12620 A4 2.08878 -0.00001 -0.00010 0.00009 -0.00002 2.08876 A5 2.17818 0.00003 0.00009 0.00004 0.00013 2.17830 A6 2.01610 -0.00002 0.00001 -0.00013 -0.00012 2.01598 A7 1.91895 0.00002 0.00022 0.00009 0.00031 1.91926 A8 1.91951 -0.00002 -0.00005 -0.00011 -0.00015 1.91936 A9 1.94324 0.00004 0.00019 -0.00002 0.00017 1.94341 A10 1.88009 0.00000 -0.00004 -0.00008 -0.00012 1.87997 A11 1.90953 -0.00003 -0.00020 0.00021 0.00001 1.90954 A12 1.89122 -0.00002 -0.00014 -0.00009 -0.00023 1.89099 A13 1.89115 -0.00004 0.00000 -0.00020 -0.00020 1.89095 A14 1.90995 -0.00003 -0.00016 -0.00025 -0.00041 1.90954 A15 1.94361 -0.00003 -0.00006 -0.00008 -0.00014 1.94347 A16 1.87998 0.00000 -0.00004 0.00003 -0.00001 1.87997 A17 1.91871 0.00007 0.00019 0.00043 0.00062 1.91934 A18 1.91912 0.00003 0.00007 0.00006 0.00013 1.91925 A19 2.01601 -0.00003 -0.00012 0.00003 -0.00009 2.01592 A20 2.17819 0.00005 0.00017 -0.00001 0.00016 2.17835 A21 2.08884 -0.00002 -0.00005 -0.00001 -0.00006 2.08878 A22 2.12621 0.00000 0.00006 -0.00006 0.00000 2.12621 A23 2.12679 0.00003 0.00004 0.00013 0.00017 2.12696 A24 2.03017 -0.00003 -0.00010 -0.00007 -0.00017 2.03000 D1 -0.00298 0.00000 0.00009 -0.00047 -0.00038 -0.00337 D2 -3.12643 0.00001 0.00045 -0.00003 0.00042 -3.12600 D3 3.14130 0.00003 0.00035 0.00010 0.00045 -3.14143 D4 0.01786 0.00005 0.00071 0.00055 0.00126 0.01912 D5 -0.11807 0.00000 -0.00027 0.00046 0.00019 -0.11788 D6 -2.18554 -0.00001 -0.00033 0.00057 0.00024 -2.18529 D7 2.00112 0.00000 -0.00024 0.00077 0.00053 2.00165 D8 3.04100 0.00001 0.00008 0.00089 0.00097 3.04196 D9 0.97353 0.00000 0.00002 0.00100 0.00102 0.97455 D10 -1.12300 0.00002 0.00010 0.00120 0.00130 -1.12170 D11 -1.02842 0.00001 -0.00052 0.00029 -0.00023 -1.02865 D12 1.01700 -0.00003 -0.00065 0.00007 -0.00058 1.01642 D13 -3.14078 -0.00003 -0.00071 -0.00007 -0.00078 -3.14157 D14 1.09625 0.00005 -0.00025 0.00052 0.00028 1.09652 D15 -3.14152 0.00001 -0.00039 0.00031 -0.00007 -3.14159 D16 -1.01611 0.00000 -0.00045 0.00017 -0.00028 -1.01639 D17 -3.14158 0.00002 -0.00048 0.00049 0.00001 -3.14157 D18 -1.09616 -0.00002 -0.00062 0.00028 -0.00034 -1.09650 D19 1.02924 -0.00002 -0.00068 0.00013 -0.00055 1.02870 D20 1.11938 0.00002 -0.00129 0.00428 0.00299 1.12238 D21 -2.00394 0.00001 -0.00110 0.00354 0.00244 -2.00151 D22 -0.97677 0.00004 -0.00137 0.00430 0.00292 -0.97385 D23 2.18309 0.00003 -0.00118 0.00355 0.00237 2.18545 D24 -3.04373 -0.00002 -0.00148 0.00396 0.00248 -3.04125 D25 0.11613 -0.00003 -0.00130 0.00322 0.00192 0.11805 D26 -0.02038 0.00007 0.00112 0.00057 0.00170 -0.01868 D27 3.12624 -0.00001 -0.00014 -0.00006 -0.00020 3.12604 D28 3.14019 0.00006 0.00132 -0.00020 0.00112 3.14131 D29 0.00363 -0.00002 0.00006 -0.00084 -0.00078 0.00285 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007175 0.001800 NO RMS Displacement 0.001751 0.001200 NO Predicted change in Energy=-3.342485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125559 -0.360728 0.039570 2 1 0 -0.159599 -0.344341 1.112283 3 1 0 0.708621 -0.873918 -0.402741 4 6 0 -1.051968 0.218882 -0.693961 5 1 0 -1.873278 0.723981 -0.214283 6 6 0 -1.080145 0.220402 -2.202591 7 1 0 -0.168014 -0.220314 -2.590533 8 1 0 -1.137239 1.239810 -2.571325 9 6 0 -2.304471 -0.565161 -2.745928 10 1 0 -2.247353 -1.584576 -2.377153 11 1 0 -3.216600 -0.124447 -2.357990 12 6 0 -2.332707 -0.563723 -4.254564 13 1 0 -1.511731 -1.069439 -4.734187 14 6 0 -3.259022 0.015962 -4.988138 15 1 0 -4.092920 0.529656 -4.545876 16 1 0 -3.224997 -0.000551 -6.060850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073378 0.000000 3 H 1.074644 1.824707 0.000000 4 C 1.316149 2.091904 2.092533 0.000000 5 H 2.072573 2.416151 3.042203 1.076925 0.000000 6 C 2.505240 3.486363 2.763454 1.508893 2.199096 7 H 2.634191 3.704903 2.445838 2.138049 3.073465 8 H 3.225211 4.127261 3.546519 2.138705 2.522594 9 C 3.542379 4.419845 3.829436 2.528647 2.873507 10 H 3.440983 4.251243 3.625068 2.741266 3.185495 11 H 3.919012 4.629947 4.448828 2.751817 2.668300 12 C 4.832422 5.794271 4.917564 3.864021 4.265341 13 H 5.021205 6.044439 4.871306 4.265510 4.876127 14 C 5.936188 6.852108 6.128617 4.832413 5.021082 15 H 6.128544 6.946197 6.495412 4.917440 4.871065 16 H 6.852107 7.808246 6.946245 5.794282 6.044372 6 7 8 9 10 6 C 0.000000 7 H 1.084764 0.000000 8 H 1.085549 1.752634 0.000000 9 C 1.552836 2.169681 2.156580 0.000000 10 H 2.156570 2.496075 3.040923 1.085570 0.000000 11 H 2.169680 3.058945 2.496088 1.084760 1.752651 12 C 2.528707 2.751877 2.741381 1.508901 2.138714 13 H 2.873837 2.668678 3.186040 2.199070 2.522323 14 C 3.542397 3.919013 3.441040 2.505270 3.225281 15 H 3.829287 4.448674 3.624806 2.763510 3.546752 16 H 4.419884 4.629961 4.251355 3.486382 4.127293 11 12 13 14 15 11 H 0.000000 12 C 2.138043 0.000000 13 H 3.073419 1.076934 0.000000 14 C 2.634234 1.316140 2.072586 0.000000 15 H 2.445942 2.092532 3.042220 1.074645 0.000000 16 H 3.704942 2.091892 2.416162 1.073379 1.824706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956378 -0.218914 -0.146512 2 1 0 -3.873039 0.274688 -0.407725 3 1 0 -2.975128 -1.293370 -0.153742 4 6 0 -1.870247 0.454121 0.169067 5 1 0 -1.890228 1.530854 0.165244 6 6 0 -0.543965 -0.169876 0.527346 7 1 0 -0.649518 -1.246891 0.602234 8 1 0 -0.210265 0.197235 1.492899 9 6 0 0.543945 0.169895 -0.527314 10 1 0 0.210198 -0.197220 -1.492872 11 1 0 0.649502 1.246907 -0.602201 12 6 0 1.870264 -0.454098 -0.169130 13 1 0 1.890370 -1.530840 -0.165998 14 6 0 2.956385 0.218883 0.146565 15 1 0 2.975031 1.293338 0.154365 16 1 0 3.873053 -0.274766 0.407660 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9066511 1.3638094 1.3465765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0938715362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692535283 A.U. after 13 cycles Convg = 0.4785D-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 -0.000002455 0.000017082 0.000006110 2 1 -0.000000612 -0.000007134 -0.000001506 3 1 0.000006629 -0.000004326 0.000000317 4 6 -0.000003033 -0.000027454 -0.000001371 5 1 -0.000000944 0.000013080 0.000000549 6 6 0.000023947 0.000019548 0.000020577 7 1 -0.000006509 -0.000001819 -0.000007374 8 1 -0.000005164 0.000003794 -0.000010758 9 6 -0.000023846 -0.000021657 -0.000021431 10 1 0.000000949 0.000009698 0.000003150 11 1 0.000005583 0.000004265 0.000010594 12 6 -0.000001381 -0.000033349 0.000011901 13 1 0.000005259 0.000009891 -0.000003282 14 6 0.000018001 0.000024516 -0.000009515 15 1 -0.000010636 -0.000003557 0.000000320 16 1 -0.000005788 -0.000002577 0.000001719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033349 RMS 0.000012386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018103 RMS 0.000005835 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 9.48D-01 RLast= 7.24D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00190 0.00219 0.00244 0.01312 0.01870 Eigenvalues --- 0.02665 0.02701 0.03106 0.03997 0.04288 Eigenvalues --- 0.04609 0.05222 0.05388 0.08951 0.09104 Eigenvalues --- 0.12662 0.12746 0.14535 0.15879 0.15990 Eigenvalues --- 0.16001 0.16019 0.16085 0.20295 0.21409 Eigenvalues --- 0.22202 0.23181 0.27770 0.28450 0.29212 Eigenvalues --- 0.36752 0.37218 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37241 0.37262 0.37361 0.37465 Eigenvalues --- 0.54519 0.615241000.000001000.000001000.00000 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=-3.33444166D-08. Quartic linear search produced a step of -0.04988. Iteration 1 RMS(Cart)= 0.00021631 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R2 2.03078 0.00001 0.00000 0.00002 0.00002 2.03080 R3 2.48716 0.00000 0.00001 -0.00002 -0.00001 2.48715 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85140 0.00000 0.00000 0.00000 0.00000 2.85140 R6 2.04991 0.00000 0.00000 0.00000 0.00000 2.04990 R7 2.05139 0.00001 0.00000 0.00002 0.00002 2.05141 R8 2.93444 0.00002 0.00000 0.00006 0.00006 2.93450 R9 2.05143 -0.00001 0.00000 -0.00001 -0.00001 2.05142 R10 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R11 2.85141 0.00000 0.00000 -0.00001 -0.00001 2.85140 R12 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48714 0.00001 0.00000 0.00002 0.00002 2.48716 R14 2.03078 0.00001 0.00000 0.00002 0.00002 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.03001 0.00000 0.00001 -0.00004 -0.00004 2.02997 A2 2.12697 0.00000 -0.00001 0.00003 0.00002 2.12699 A3 2.12620 0.00000 0.00000 0.00002 0.00002 2.12622 A4 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A5 2.17830 0.00001 -0.00001 0.00006 0.00005 2.17835 A6 2.01598 -0.00001 0.00001 -0.00005 -0.00005 2.01593 A7 1.91926 0.00001 -0.00002 0.00010 0.00008 1.91935 A8 1.91936 0.00001 0.00001 0.00006 0.00007 1.91942 A9 1.94341 0.00000 -0.00001 0.00000 -0.00001 1.94340 A10 1.87997 0.00000 0.00001 -0.00001 0.00000 1.87996 A11 1.90954 -0.00001 0.00000 -0.00007 -0.00007 1.90947 A12 1.89099 0.00000 0.00001 -0.00008 -0.00007 1.89092 A13 1.89095 0.00000 0.00001 -0.00005 -0.00004 1.89091 A14 1.90954 -0.00001 0.00002 -0.00012 -0.00010 1.90944 A15 1.94347 -0.00001 0.00001 -0.00008 -0.00007 1.94340 A16 1.87997 0.00000 0.00000 0.00000 0.00000 1.87997 A17 1.91934 0.00001 -0.00003 0.00014 0.00011 1.91945 A18 1.91925 0.00001 -0.00001 0.00010 0.00010 1.91934 A19 2.01592 0.00000 0.00000 0.00000 0.00001 2.01593 A20 2.17835 0.00000 -0.00001 0.00002 0.00001 2.17836 A21 2.08878 0.00000 0.00000 -0.00003 -0.00003 2.08876 A22 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A23 2.12696 0.00000 -0.00001 0.00004 0.00003 2.12699 A24 2.03000 0.00000 0.00001 -0.00004 -0.00004 2.02997 D1 -0.00337 0.00001 0.00002 0.00032 0.00034 -0.00303 D2 -3.12600 0.00000 -0.00002 0.00008 0.00006 -3.12594 D3 -3.14143 0.00000 -0.00002 0.00024 0.00022 -3.14121 D4 0.01912 0.00000 -0.00006 0.00001 -0.00005 0.01906 D5 -0.11788 0.00001 -0.00001 -0.00025 -0.00026 -0.11814 D6 -2.18529 0.00000 -0.00001 -0.00034 -0.00035 -2.18564 D7 2.00165 0.00000 -0.00003 -0.00028 -0.00030 2.00135 D8 3.04196 0.00000 -0.00005 -0.00048 -0.00052 3.04144 D9 0.97455 -0.00001 -0.00005 -0.00056 -0.00061 0.97393 D10 -1.12170 0.00000 -0.00006 -0.00050 -0.00056 -1.12226 D11 -1.02865 0.00000 0.00001 -0.00001 0.00000 -1.02865 D12 1.01642 0.00000 0.00003 -0.00011 -0.00008 1.01634 D13 -3.14157 0.00000 0.00004 -0.00011 -0.00007 3.14155 D14 1.09652 0.00000 -0.00001 0.00006 0.00005 1.09657 D15 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D16 -1.01639 0.00000 0.00001 -0.00003 -0.00002 -1.01641 D17 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D18 -1.09650 -0.00001 0.00002 -0.00013 -0.00011 -1.09661 D19 1.02870 0.00000 0.00003 -0.00013 -0.00010 1.02860 D20 1.12238 0.00000 -0.00015 -0.00006 -0.00021 1.12217 D21 -2.00151 0.00001 -0.00012 0.00039 0.00027 -2.00123 D22 -0.97385 0.00000 -0.00015 -0.00004 -0.00019 -0.97404 D23 2.18545 0.00001 -0.00012 0.00041 0.00029 2.18575 D24 -3.04125 -0.00001 -0.00012 -0.00020 -0.00032 -3.04157 D25 0.11805 0.00000 -0.00010 0.00026 0.00016 0.11821 D26 -0.01868 -0.00001 -0.00008 -0.00036 -0.00045 -0.01912 D27 3.12604 0.00000 0.00001 -0.00008 -0.00007 3.12597 D28 3.14131 0.00000 -0.00006 0.00011 0.00005 3.14136 D29 0.00285 0.00001 0.00004 0.00039 0.00043 0.00327 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.754821D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0855 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3108 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8664 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8225 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6772 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8075 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5071 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9655 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.971 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3493 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7143 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4086 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3455 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3434 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4088 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3528 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7145 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9698 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9647 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5036 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8102 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6785 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8231 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.866 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3106 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1929 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.1068 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9908 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.0952 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.7538 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2081 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.686 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.2917 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.8374 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2685 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.9375 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.2365 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0015 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.8261 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0001 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2349 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.001 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.8249 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9401 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3075 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6778 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -55.7975 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 125.2173 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.2508 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.7639 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0702 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.109 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9839 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125559 -0.360728 0.039570 2 1 0 -0.159599 -0.344341 1.112283 3 1 0 0.708621 -0.873918 -0.402741 4 6 0 -1.051968 0.218882 -0.693961 5 1 0 -1.873278 0.723981 -0.214283 6 6 0 -1.080145 0.220402 -2.202591 7 1 0 -0.168014 -0.220314 -2.590533 8 1 0 -1.137239 1.239810 -2.571325 9 6 0 -2.304471 -0.565161 -2.745928 10 1 0 -2.247353 -1.584576 -2.377153 11 1 0 -3.216600 -0.124447 -2.357990 12 6 0 -2.332707 -0.563723 -4.254564 13 1 0 -1.511731 -1.069439 -4.734187 14 6 0 -3.259022 0.015962 -4.988138 15 1 0 -4.092920 0.529656 -4.545876 16 1 0 -3.224997 -0.000551 -6.060850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073378 0.000000 3 H 1.074644 1.824707 0.000000 4 C 1.316149 2.091904 2.092533 0.000000 5 H 2.072573 2.416151 3.042203 1.076925 0.000000 6 C 2.505240 3.486363 2.763454 1.508893 2.199096 7 H 2.634191 3.704903 2.445838 2.138049 3.073465 8 H 3.225211 4.127261 3.546519 2.138705 2.522594 9 C 3.542379 4.419845 3.829436 2.528647 2.873507 10 H 3.440983 4.251243 3.625068 2.741266 3.185495 11 H 3.919012 4.629947 4.448828 2.751817 2.668300 12 C 4.832422 5.794271 4.917564 3.864021 4.265341 13 H 5.021205 6.044439 4.871306 4.265510 4.876127 14 C 5.936188 6.852108 6.128617 4.832413 5.021082 15 H 6.128544 6.946197 6.495412 4.917440 4.871065 16 H 6.852107 7.808246 6.946245 5.794282 6.044372 6 7 8 9 10 6 C 0.000000 7 H 1.084764 0.000000 8 H 1.085549 1.752634 0.000000 9 C 1.552836 2.169681 2.156580 0.000000 10 H 2.156570 2.496075 3.040923 1.085570 0.000000 11 H 2.169680 3.058945 2.496088 1.084760 1.752651 12 C 2.528707 2.751877 2.741381 1.508901 2.138714 13 H 2.873837 2.668678 3.186040 2.199070 2.522323 14 C 3.542397 3.919013 3.441040 2.505270 3.225281 15 H 3.829287 4.448674 3.624806 2.763510 3.546752 16 H 4.419884 4.629961 4.251355 3.486382 4.127293 11 12 13 14 15 11 H 0.000000 12 C 2.138043 0.000000 13 H 3.073419 1.076934 0.000000 14 C 2.634234 1.316140 2.072586 0.000000 15 H 2.445942 2.092532 3.042220 1.074645 0.000000 16 H 3.704942 2.091892 2.416162 1.073379 1.824706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956378 -0.218914 -0.146512 2 1 0 -3.873039 0.274688 -0.407725 3 1 0 -2.975128 -1.293370 -0.153742 4 6 0 -1.870247 0.454121 0.169067 5 1 0 -1.890228 1.530854 0.165244 6 6 0 -0.543965 -0.169876 0.527346 7 1 0 -0.649518 -1.246891 0.602234 8 1 0 -0.210265 0.197235 1.492899 9 6 0 0.543945 0.169895 -0.527314 10 1 0 0.210198 -0.197220 -1.492872 11 1 0 0.649502 1.246907 -0.602201 12 6 0 1.870264 -0.454098 -0.169130 13 1 0 1.890370 -1.530840 -0.165998 14 6 0 2.956385 0.218883 0.146565 15 1 0 2.975031 1.293338 0.154365 16 1 0 3.873053 -0.274766 0.407660 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9066511 1.3638094 1.3465765 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52797 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43786 0.51321 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01561 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10510 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21501 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36848 1.39495 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72139 Alpha virt. eigenvalues -- 1.76262 1.81100 1.98570 2.16361 2.22781 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195554 0.396010 0.399803 0.544574 -0.040983 -0.080092 2 H 0.396010 0.466150 -0.021667 -0.051142 -0.002115 0.002628 3 H 0.399803 -0.021667 0.469528 -0.054806 0.002310 -0.001950 4 C 0.544574 -0.051142 -0.054806 5.268846 0.398238 0.273832 5 H -0.040983 -0.002115 0.002310 0.398238 0.459307 -0.040148 6 C -0.080092 0.002628 -0.001950 0.273832 -0.040148 5.462926 7 H 0.001784 0.000055 0.002263 -0.049637 0.002211 0.391656 8 H 0.000949 -0.000059 0.000058 -0.045520 -0.000552 0.382652 9 C 0.000763 -0.000070 0.000056 -0.082165 -0.000139 0.234588 10 H 0.000917 -0.000010 0.000061 0.000960 0.000209 -0.049128 11 H 0.000182 0.000000 0.000003 -0.000106 0.001404 -0.043497 12 C -0.000055 0.000001 -0.000001 0.004458 -0.000032 -0.082150 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001784 0.000949 0.000763 0.000917 0.000182 -0.000055 2 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 3 H 0.002263 0.000058 0.000056 0.000061 0.000003 -0.000001 4 C -0.049637 -0.045520 -0.082165 0.000960 -0.000106 0.004458 5 H 0.002211 -0.000552 -0.000139 0.000209 0.001404 -0.000032 6 C 0.391656 0.382652 0.234588 -0.049128 -0.043497 -0.082150 7 H 0.499272 -0.022576 -0.043496 -0.001045 0.002813 -0.000105 8 H -0.022576 0.500988 -0.049123 0.003367 -0.001045 0.000959 9 C -0.043496 -0.049123 5.462937 0.382655 0.391656 0.273832 10 H -0.001045 0.003367 0.382655 0.500992 -0.022576 -0.045517 11 H 0.002813 -0.001045 0.391656 -0.022576 0.499276 -0.049639 12 C -0.000105 0.000959 0.273832 -0.045517 -0.049639 5.268823 13 H 0.001402 0.000209 -0.040152 -0.000553 0.002211 0.398238 14 C 0.000182 0.000917 -0.080085 0.000949 0.001785 0.544577 15 H 0.000003 0.000062 -0.001950 0.000058 0.002263 -0.054806 16 H 0.000000 -0.000010 0.002628 -0.000059 0.000055 -0.051142 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.001402 0.000182 0.000003 0.000000 8 H 0.000209 0.000917 0.000062 -0.000010 9 C -0.040152 -0.080085 -0.001950 0.002628 10 H -0.000553 0.000949 0.000058 -0.000059 11 H 0.002211 0.001785 0.002263 0.000055 12 C 0.398238 0.544577 -0.054806 -0.051142 13 H 0.459312 -0.040981 0.002310 -0.002116 14 C -0.040981 5.195547 0.399803 0.396011 15 H 0.002310 0.399803 0.469527 -0.021667 16 H -0.002116 0.396011 -0.021667 0.466148 Mulliken atomic charges: 1 1 C -0.419410 2 H 0.210218 3 H 0.204341 4 C -0.207446 5 H 0.220287 6 C -0.451929 7 H 0.215216 8 H 0.228725 9 C -0.451936 10 H 0.228719 11 H 0.215215 12 C -0.207440 13 H 0.220288 14 C -0.419414 15 H 0.204343 16 H 0.210221 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004850 2 H 0.000000 3 H 0.000000 4 C 0.012841 5 H 0.000000 6 C -0.007988 7 H 0.000000 8 H 0.000000 9 C -0.008001 10 H 0.000000 11 H 0.000000 12 C 0.012848 13 H 0.000000 14 C -0.004851 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1948 ZZ= -42.0926 XY= 0.0375 XZ= 1.6270 YZ= 0.2393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8675 ZZ= -3.0303 XY= 0.0375 XZ= 1.6270 YZ= 0.2393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0020 XXZ= 0.0012 XZZ= 0.0005 YZZ= -0.0001 YYZ= -0.0007 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1812 YYYY= -93.2275 ZZZZ= -87.8107 XXXY= -3.9086 XXXZ= 36.2219 YYYX= 1.7142 YYYZ= 0.1293 ZZZX= 1.0222 ZZZY= 1.3290 XXYY= -183.2112 XXZZ= -217.9016 YYZZ= -33.4070 XXYZ= -1.2300 YYXZ= 0.6192 ZZXY= 0.2033 N-N= 2.130938715362D+02 E-N=-9.643627626927D+02 KE= 2.312829558506D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07337849 B2=1.07464367 B3=1.31614916 B4=1.07692531 B5=1.5088933 B6=1.08476374 B7=1.08554922 B8=1.55283614 B9=1.08557044 B10=1.08476042 B11=1.50890143 B12=1.07693439 B13=1.3161403 B14=1.07464455 B15=1.0733788 A1=116.31082933 A2=121.86643076 A3=119.67721263 A4=124.80754246 A5=109.96553678 A6=109.97097236 A7=111.34926452 A8=108.34344896 A9=109.40877749 A10=111.35284383 A11=115.50363805 A12=124.81016064 A13=121.82309483 A14=121.86603133 D1=-179.8084784 D2=-0.1928887 D3=-179.10682051 D4=-6.75376475 D5=-125.20813076 D6=114.68598436 D7=-58.93752332 D8=58.23652338 D9=-179.99849008 D10=64.30745222 D11=-114.6777905 D12=-1.07024516 D13=179.10896842 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt freq rhf /3-21g geom=connectivity||Title Card Required||0,1|C,-0.1255591205,-0. 3607277412,0.0395699209|H,-0.1595989758,-0.344340576,1.1122833624|H,0. 7086208195,-0.8739178041,-0.4027408428|C,-1.051967911,0.2188818391,-0. 6939613244|H,-1.8732784647,0.7239813554,-0.2142827169|C,-1.080144623,0 .2204020116,-2.2025907561|H,-0.1680140627,-0.2203141612,-2.5905333674| H,-1.1372386246,1.2398099309,-2.5713248999|C,-2.3044711195,-0.56516118 87,-2.7459278284|H,-2.2473532138,-1.5845757369,-2.3771532441|H,-3.2166 004879,-0.124446667,-2.3579898119|C,-2.3327069654,-0.5637233308,-4.254 5643646|H,-1.5117312522,-1.0694391582,-4.7341871877|C,-3.2590224201,0. 0159622605,-4.988137522|H,-4.0929196034,0.5296561197,-4.5458762661|H,- 3.2249974534,-0.0005508493,-6.0608498128||Version=IA32W-G03RevE.01|Sta te=1-A|HF=-231.6925353|RMSD=4.785e-009|RMSF=1.239e-005|Thermal=0.|Dipo le=-0.0000142,-0.000027,-0.0000131|PG=C01 [X(C6H10)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 10:47:50 2011. 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: optandfreqantici.chk Charge = 0 Multiplicity = 1 C,0,-0.1255591205,-0.3607277412,0.0395699209 H,0,-0.1595989758,-0.344340576,1.1122833624 H,0,0.7086208195,-0.8739178041,-0.4027408428 C,0,-1.051967911,0.2188818391,-0.6939613244 H,0,-1.8732784647,0.7239813554,-0.2142827169 C,0,-1.080144623,0.2204020116,-2.2025907561 H,0,-0.1680140627,-0.2203141612,-2.5905333674 H,0,-1.1372386246,1.2398099309,-2.5713248999 C,0,-2.3044711195,-0.5651611887,-2.7459278284 H,0,-2.2473532138,-1.5845757369,-2.3771532441 H,0,-3.2166004879,-0.124446667,-2.3579898119 C,0,-2.3327069654,-0.5637233308,-4.2545643646 H,0,-1.5117312522,-1.0694391582,-4.7341871877 C,0,-3.2590224201,0.0159622605,-4.988137522 H,0,-4.0929196034,0.5296561197,-4.5458762661 H,0,-3.2249974534,-0.0005508493,-6.0608498128 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0746 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3161 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0769 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5089 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0848 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5528 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0848 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5089 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0769 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3161 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3108 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8664 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8225 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.6772 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.8075 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.5071 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.9655 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.971 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.3493 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.7143 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.4086 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.3455 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.3434 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.4088 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.3528 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.7145 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9698 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9647 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.5036 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 124.8102 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6785 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.8231 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.866 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.3106 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.1929 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.1068 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.9908 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 1.0952 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -6.7538 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -125.2081 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 114.686 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 174.2917 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 55.8374 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -64.2685 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -58.9375 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) 58.2365 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) -179.9985 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 62.8261 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -179.9999 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -58.2349 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -179.999 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) -62.8249 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) 58.9401 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 64.3075 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -114.6778 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -55.7975 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 125.2173 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -174.2508 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 6.7639 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -1.0702 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 179.109 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.9839 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.1631 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 -0.125559 -0.360728 0.039570 2 1 0 -0.159599 -0.344341 1.112283 3 1 0 0.708621 -0.873918 -0.402741 4 6 0 -1.051968 0.218882 -0.693961 5 1 0 -1.873278 0.723981 -0.214283 6 6 0 -1.080145 0.220402 -2.202591 7 1 0 -0.168014 -0.220314 -2.590533 8 1 0 -1.137239 1.239810 -2.571325 9 6 0 -2.304471 -0.565161 -2.745928 10 1 0 -2.247353 -1.584576 -2.377153 11 1 0 -3.216600 -0.124447 -2.357990 12 6 0 -2.332707 -0.563723 -4.254564 13 1 0 -1.511731 -1.069439 -4.734187 14 6 0 -3.259022 0.015962 -4.988138 15 1 0 -4.092920 0.529656 -4.545876 16 1 0 -3.224997 -0.000551 -6.060850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073378 0.000000 3 H 1.074644 1.824707 0.000000 4 C 1.316149 2.091904 2.092533 0.000000 5 H 2.072573 2.416151 3.042203 1.076925 0.000000 6 C 2.505240 3.486363 2.763454 1.508893 2.199096 7 H 2.634191 3.704903 2.445838 2.138049 3.073465 8 H 3.225211 4.127261 3.546519 2.138705 2.522594 9 C 3.542379 4.419845 3.829436 2.528647 2.873507 10 H 3.440983 4.251243 3.625068 2.741266 3.185495 11 H 3.919012 4.629947 4.448828 2.751817 2.668300 12 C 4.832422 5.794271 4.917564 3.864021 4.265341 13 H 5.021205 6.044439 4.871306 4.265510 4.876127 14 C 5.936188 6.852108 6.128617 4.832413 5.021082 15 H 6.128544 6.946197 6.495412 4.917440 4.871065 16 H 6.852107 7.808246 6.946245 5.794282 6.044372 6 7 8 9 10 6 C 0.000000 7 H 1.084764 0.000000 8 H 1.085549 1.752634 0.000000 9 C 1.552836 2.169681 2.156580 0.000000 10 H 2.156570 2.496075 3.040923 1.085570 0.000000 11 H 2.169680 3.058945 2.496088 1.084760 1.752651 12 C 2.528707 2.751877 2.741381 1.508901 2.138714 13 H 2.873837 2.668678 3.186040 2.199070 2.522323 14 C 3.542397 3.919013 3.441040 2.505270 3.225281 15 H 3.829287 4.448674 3.624806 2.763510 3.546752 16 H 4.419884 4.629961 4.251355 3.486382 4.127293 11 12 13 14 15 11 H 0.000000 12 C 2.138043 0.000000 13 H 3.073419 1.076934 0.000000 14 C 2.634234 1.316140 2.072586 0.000000 15 H 2.445942 2.092532 3.042220 1.074645 0.000000 16 H 3.704942 2.091892 2.416162 1.073379 1.824706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956378 -0.218914 -0.146512 2 1 0 -3.873039 0.274688 -0.407725 3 1 0 -2.975128 -1.293370 -0.153742 4 6 0 -1.870247 0.454121 0.169067 5 1 0 -1.890228 1.530854 0.165244 6 6 0 -0.543965 -0.169876 0.527346 7 1 0 -0.649518 -1.246891 0.602234 8 1 0 -0.210265 0.197235 1.492899 9 6 0 0.543945 0.169895 -0.527314 10 1 0 0.210198 -0.197220 -1.492872 11 1 0 0.649502 1.246907 -0.602201 12 6 0 1.870264 -0.454098 -0.169130 13 1 0 1.890370 -1.530840 -0.165998 14 6 0 2.956385 0.218883 0.146565 15 1 0 2.975031 1.293338 0.154365 16 1 0 3.873053 -0.274766 0.407660 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9066511 1.3638094 1.3465765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0938715362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: optandfreqantici.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692535283 A.U. after 1 cycles Convg = 0.1592D-08 -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= 4652182. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 9.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 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= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 57.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52797 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43786 0.51321 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01561 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10510 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21501 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36848 1.39495 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72139 Alpha virt. eigenvalues -- 1.76262 1.81100 1.98570 2.16361 2.22781 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195554 0.396010 0.399803 0.544575 -0.040983 -0.080092 2 H 0.396010 0.466150 -0.021667 -0.051142 -0.002115 0.002628 3 H 0.399803 -0.021667 0.469528 -0.054806 0.002310 -0.001950 4 C 0.544575 -0.051142 -0.054806 5.268846 0.398238 0.273832 5 H -0.040983 -0.002115 0.002310 0.398238 0.459307 -0.040148 6 C -0.080092 0.002628 -0.001950 0.273832 -0.040148 5.462926 7 H 0.001784 0.000055 0.002263 -0.049637 0.002211 0.391656 8 H 0.000949 -0.000059 0.000058 -0.045520 -0.000552 0.382652 9 C 0.000763 -0.000070 0.000056 -0.082165 -0.000139 0.234588 10 H 0.000917 -0.000010 0.000061 0.000960 0.000209 -0.049128 11 H 0.000182 0.000000 0.000003 -0.000106 0.001404 -0.043497 12 C -0.000055 0.000001 -0.000001 0.004458 -0.000032 -0.082150 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001784 0.000949 0.000763 0.000917 0.000182 -0.000055 2 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 3 H 0.002263 0.000058 0.000056 0.000061 0.000003 -0.000001 4 C -0.049637 -0.045520 -0.082165 0.000960 -0.000106 0.004458 5 H 0.002211 -0.000552 -0.000139 0.000209 0.001404 -0.000032 6 C 0.391656 0.382652 0.234588 -0.049128 -0.043497 -0.082150 7 H 0.499272 -0.022576 -0.043496 -0.001045 0.002813 -0.000105 8 H -0.022576 0.500988 -0.049123 0.003367 -0.001045 0.000959 9 C -0.043496 -0.049123 5.462937 0.382655 0.391656 0.273832 10 H -0.001045 0.003367 0.382655 0.500992 -0.022576 -0.045517 11 H 0.002813 -0.001045 0.391656 -0.022576 0.499276 -0.049639 12 C -0.000105 0.000959 0.273832 -0.045517 -0.049639 5.268823 13 H 0.001402 0.000209 -0.040152 -0.000553 0.002211 0.398238 14 C 0.000182 0.000917 -0.080085 0.000949 0.001785 0.544577 15 H 0.000003 0.000062 -0.001950 0.000058 0.002263 -0.054806 16 H 0.000000 -0.000010 0.002628 -0.000059 0.000055 -0.051142 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.001402 0.000182 0.000003 0.000000 8 H 0.000209 0.000917 0.000062 -0.000010 9 C -0.040152 -0.080085 -0.001950 0.002628 10 H -0.000553 0.000949 0.000058 -0.000059 11 H 0.002211 0.001785 0.002263 0.000055 12 C 0.398238 0.544577 -0.054806 -0.051142 13 H 0.459312 -0.040981 0.002310 -0.002116 14 C -0.040981 5.195547 0.399803 0.396011 15 H 0.002310 0.399803 0.469527 -0.021667 16 H -0.002116 0.396011 -0.021667 0.466148 Mulliken atomic charges: 1 1 C -0.419409 2 H 0.210218 3 H 0.204341 4 C -0.207446 5 H 0.220288 6 C -0.451929 7 H 0.215216 8 H 0.228725 9 C -0.451936 10 H 0.228719 11 H 0.215215 12 C -0.207440 13 H 0.220288 14 C -0.419414 15 H 0.204343 16 H 0.210221 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004850 2 H 0.000000 3 H 0.000000 4 C 0.012841 5 H 0.000000 6 C -0.007988 7 H 0.000000 8 H 0.000000 9 C -0.008001 10 H 0.000000 11 H 0.000000 12 C 0.012848 13 H 0.000000 14 C -0.004851 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.143445 2 H 0.029276 3 H 0.036944 4 C 0.024149 5 H 0.011291 6 C 0.081301 7 H -0.020740 8 H -0.018774 9 C 0.081305 10 H -0.018775 11 H -0.020747 12 C 0.024155 13 H 0.011286 14 C -0.143452 15 H 0.036948 16 H 0.029278 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.077225 2 H 0.000000 3 H 0.000000 4 C 0.035440 5 H 0.000000 6 C 0.041788 7 H 0.000000 8 H 0.000000 9 C 0.041782 10 H 0.000000 11 H 0.000000 12 C 0.035441 13 H 0.000000 14 C -0.077227 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.2949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1948 ZZ= -42.0926 XY= 0.0375 XZ= 1.6270 YZ= 0.2393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8675 ZZ= -3.0303 XY= 0.0375 XZ= 1.6270 YZ= 0.2393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0020 XXZ= 0.0012 XZZ= 0.0005 YZZ= -0.0001 YYZ= -0.0007 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1812 YYYY= -93.2275 ZZZZ= -87.8107 XXXY= -3.9086 XXXZ= 36.2219 YYYX= 1.7142 YYYZ= 0.1293 ZZZX= 1.0222 ZZZY= 1.3290 XXYY= -183.2112 XXZZ= -217.9016 YYZZ= -33.4070 XXYZ= -1.2300 YYXZ= 0.6192 ZZXY= 0.2033 N-N= 2.130938715362D+02 E-N=-9.643627625853D+02 KE= 2.312829557878D+02 Exact polarizability: 85.799 10.677 54.906 11.168 2.522 32.642 Approx polarizability: 61.365 9.974 50.808 9.478 3.059 29.387 Full mass-weighted force constant matrix: Low frequencies --- -4.2570 -1.3710 -1.2825 -0.0008 -0.0006 -0.0006 Low frequencies --- 71.2952 85.7037 116.2089 Diagonal vibrational polarizability: 1.3855535 0.6883864 4.7872553 Diagonal vibrational hyperpolarizability: 0.0005692 0.0094624 -0.0145257 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 A Frequencies -- 71.2952 85.7037 116.2089 Red. masses -- 2.6544 2.7317 2.4546 Frc consts -- 0.0079 0.0118 0.0195 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3544 Depolar (P) -- 0.7411 0.7185 0.7424 Depolar (U) -- 0.8513 0.8362 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 0.13 -0.02 -0.10 2 1 -0.07 -0.05 0.24 0.01 0.33 0.12 0.11 -0.07 -0.11 3 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 0.24 -0.02 -0.27 4 6 0.02 0.00 -0.10 0.06 0.00 0.04 0.03 0.04 0.12 5 1 0.06 0.00 -0.33 0.20 0.01 0.13 -0.06 0.04 0.29 6 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 0.06 0.09 0.10 7 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 0.07 0.10 0.28 8 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 0.18 0.25 -0.01 9 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 -0.06 -0.09 -0.10 10 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 -0.18 -0.25 0.01 11 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 -0.07 -0.10 -0.28 12 6 0.02 0.00 -0.10 0.06 0.00 0.04 -0.03 -0.04 -0.12 13 1 0.06 0.00 -0.33 0.20 0.01 0.13 0.06 -0.04 -0.29 14 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 -0.13 0.02 0.10 15 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 -0.24 0.02 0.27 16 1 -0.07 -0.05 0.24 0.01 0.33 0.12 -0.11 0.07 0.11 4 5 6 A A A Frequencies -- 248.8068 376.4820 444.6377 Red. masses -- 1.7819 2.5311 1.9626 Frc consts -- 0.0650 0.2114 0.2286 IR Inten -- 0.4334 0.0000 0.0000 Raman Activ -- 0.0000 11.2667 6.8865 Depolar (P) -- 0.7409 0.4790 0.5544 Depolar (U) -- 0.8512 0.6477 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.16 0.00 0.02 0.07 -0.05 0.04 2 1 -0.09 -0.10 0.27 0.21 -0.02 -0.17 -0.09 -0.29 0.15 3 1 0.16 -0.04 -0.27 0.12 0.00 0.28 0.37 -0.06 -0.02 4 6 -0.04 0.02 0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 5 1 -0.17 0.01 0.41 0.29 0.00 -0.28 -0.14 0.14 0.10 6 6 0.03 0.04 -0.14 0.06 -0.08 0.00 -0.07 0.03 -0.08 7 1 0.04 0.03 -0.20 0.04 -0.09 -0.17 -0.23 0.04 -0.24 8 1 0.10 -0.05 -0.13 0.10 -0.22 0.04 -0.09 -0.18 0.01 9 6 0.03 0.04 -0.14 -0.06 0.08 0.00 0.07 -0.03 0.08 10 1 0.10 -0.05 -0.13 -0.10 0.22 -0.04 0.09 0.18 -0.01 11 1 0.04 0.03 -0.20 -0.04 0.09 0.17 0.23 -0.04 0.24 12 6 -0.04 0.02 0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 13 1 -0.17 0.01 0.41 -0.29 0.00 0.28 0.14 -0.14 -0.10 14 6 0.01 -0.04 0.03 -0.16 0.00 -0.02 -0.07 0.05 -0.04 15 1 0.16 -0.04 -0.27 -0.12 0.00 -0.28 -0.37 0.05 0.02 16 1 -0.09 -0.10 0.27 -0.21 0.02 0.17 0.09 0.29 -0.15 7 8 9 A A A Frequencies -- 505.5199 682.2656 744.7676 Red. masses -- 1.9491 1.5747 1.4536 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7368 0.0000 32.9119 Raman Activ -- 0.0000 23.8555 0.0000 Depolar (P) -- 0.4233 0.5539 0.7014 Depolar (U) -- 0.5948 0.7130 0.8245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 2 1 -0.02 0.26 0.10 0.07 -0.08 -0.50 -0.14 -0.04 0.48 3 1 -0.32 0.03 -0.18 -0.05 -0.01 0.31 0.15 0.01 -0.27 4 6 0.00 -0.13 0.00 -0.09 0.04 0.10 0.04 0.02 -0.12 5 1 -0.02 -0.13 0.10 -0.03 0.04 -0.21 -0.01 0.01 0.18 6 6 0.10 0.06 0.01 -0.03 -0.02 0.06 -0.03 -0.03 0.05 7 1 0.29 0.06 0.20 -0.10 -0.02 -0.10 -0.07 -0.01 0.21 8 1 0.05 0.28 -0.06 0.09 -0.18 0.08 -0.16 0.14 0.03 9 6 0.10 0.06 0.01 0.03 0.02 -0.06 -0.03 -0.03 0.05 10 1 0.05 0.28 -0.06 -0.09 0.18 -0.08 -0.16 0.14 0.03 11 1 0.29 0.06 0.20 0.10 0.02 0.10 -0.07 -0.01 0.21 12 6 0.00 -0.13 0.00 0.09 -0.04 -0.10 0.04 0.02 -0.12 13 1 -0.02 -0.13 0.10 0.03 -0.04 0.21 -0.01 0.01 0.18 14 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 15 1 -0.32 0.03 -0.18 0.05 0.01 -0.31 0.15 0.01 -0.27 16 1 -0.01 0.26 0.10 -0.07 0.08 0.50 -0.14 -0.04 0.48 10 11 12 A A A Frequencies -- 854.5104 975.4346 1027.8708 Red. masses -- 1.2447 2.9020 1.7802 Frc consts -- 0.5355 1.6268 1.1081 IR Inten -- 5.0376 0.3717 0.0000 Raman Activ -- 0.0000 0.0000 9.6967 Depolar (P) -- 0.4026 0.4326 0.2247 Depolar (U) -- 0.5741 0.6039 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 2 1 -0.03 0.05 0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 3 1 -0.09 -0.01 -0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 4 6 0.00 -0.01 -0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 5 1 -0.08 -0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.06 -0.03 6 6 0.05 0.05 0.06 0.19 -0.10 0.05 -0.06 0.11 -0.08 7 1 0.04 0.01 -0.45 0.13 -0.09 0.13 -0.22 0.12 -0.16 8 1 -0.15 -0.38 0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 9 6 0.05 0.05 0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 10 1 -0.15 -0.38 0.28 0.25 -0.06 0.02 0.08 0.04 0.02 11 1 0.04 0.01 -0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 12 6 0.00 -0.01 -0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 13 1 -0.08 -0.01 0.00 -0.04 0.12 -0.01 0.18 0.06 0.03 14 6 -0.02 -0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 15 1 -0.09 -0.01 -0.07 0.25 0.01 0.05 0.34 0.03 0.05 16 1 -0.03 0.05 0.12 -0.31 -0.36 -0.07 -0.30 -0.34 0.10 13 14 15 A A A Frequencies -- 1050.4238 1095.1618 1112.1210 Red. masses -- 2.8381 1.6676 1.2406 Frc consts -- 1.8451 1.1784 0.9040 IR Inten -- 0.0000 0.0000 153.0311 Raman Activ -- 14.2805 9.4985 0.0000 Depolar (P) -- 0.5900 0.2236 0.7085 Depolar (U) -- 0.7421 0.3655 0.8294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 0.03 0.00 -0.10 2 1 -0.06 0.00 0.01 -0.04 0.12 0.44 -0.10 -0.01 0.31 3 1 -0.12 -0.02 -0.03 -0.20 -0.02 0.06 -0.15 0.00 0.56 4 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 0.01 5 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 -0.05 0.00 0.22 6 6 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 7 1 0.15 0.07 -0.31 -0.21 0.01 -0.12 0.02 0.00 0.00 8 1 0.41 -0.19 -0.05 0.12 -0.26 0.21 0.00 0.01 -0.01 9 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 10 1 -0.41 0.19 0.05 -0.12 0.26 -0.21 0.00 0.01 -0.01 11 1 -0.15 -0.07 0.31 0.21 -0.01 0.12 0.02 0.00 0.00 12 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 0.01 13 1 0.21 -0.05 0.11 0.16 -0.01 0.08 -0.05 0.00 0.21 14 6 0.05 0.02 0.02 -0.02 0.03 0.05 0.03 0.00 -0.10 15 1 0.12 0.02 0.03 0.20 0.02 -0.06 -0.15 0.00 0.56 16 1 0.06 0.00 -0.01 0.04 -0.12 -0.44 -0.10 -0.01 0.31 16 17 18 A A A Frequencies -- 1113.6895 1160.2252 1175.0447 Red. masses -- 1.2592 1.1755 1.3870 Frc consts -- 0.9201 0.9323 1.1283 IR Inten -- 0.0010 1.9265 0.0000 Raman Activ -- 4.6182 0.0000 18.2195 Depolar (P) -- 0.5570 0.7486 0.6271 Depolar (U) -- 0.7155 0.8562 0.7708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.09 0.03 -0.03 -0.04 -0.02 0.00 0.05 2 1 0.07 0.03 -0.18 0.00 0.13 0.35 0.10 0.01 -0.34 3 1 0.12 -0.01 -0.58 -0.15 -0.02 -0.15 -0.05 0.00 0.08 4 6 0.00 0.01 -0.02 -0.03 0.03 0.05 0.03 0.01 -0.10 5 1 0.02 0.01 -0.28 -0.07 0.03 -0.48 -0.20 0.01 0.54 6 6 0.00 0.00 0.05 0.02 -0.01 0.01 0.01 0.00 0.05 7 1 -0.07 0.00 -0.02 -0.16 0.01 0.06 -0.02 -0.01 -0.05 8 1 0.04 -0.09 0.07 0.19 -0.05 -0.04 0.02 -0.06 0.07 9 6 0.00 0.00 -0.05 0.02 -0.01 0.01 -0.01 0.00 -0.05 10 1 -0.04 0.09 -0.07 0.19 -0.05 -0.04 -0.02 0.06 -0.07 11 1 0.07 0.00 0.02 -0.16 0.01 0.06 0.02 0.01 0.05 12 6 0.00 -0.01 0.02 -0.03 0.03 0.05 -0.03 -0.01 0.10 13 1 -0.02 -0.01 0.28 -0.07 0.03 -0.48 0.20 -0.01 -0.54 14 6 0.03 0.01 -0.09 0.03 -0.03 -0.04 0.02 0.00 -0.05 15 1 -0.12 0.01 0.58 -0.15 -0.02 -0.15 0.05 0.00 -0.08 16 1 -0.07 -0.03 0.18 0.00 0.13 0.35 -0.10 -0.01 0.35 19 20 21 A A A Frequencies -- 1177.2590 1305.5486 1377.4507 Red. masses -- 1.2544 1.9289 1.3245 Frc consts -- 1.0243 1.9370 1.4806 IR Inten -- 9.6444 0.0000 1.7947 Raman Activ -- 0.0001 4.8407 0.0000 Depolar (P) -- 0.6714 0.7366 0.6800 Depolar (U) -- 0.8034 0.8483 0.8095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.03 0.06 -0.05 0.02 -0.04 0.02 -0.01 2 1 -0.20 -0.20 0.15 0.21 0.26 0.05 -0.13 -0.15 -0.02 3 1 0.28 0.03 -0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 4 6 0.01 -0.05 0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 5 1 0.38 -0.04 -0.25 -0.30 0.11 -0.08 0.08 -0.06 0.08 6 6 -0.03 0.02 -0.01 0.01 -0.14 -0.02 -0.02 0.06 0.03 7 1 0.24 -0.01 -0.09 0.16 -0.13 0.27 -0.40 0.09 -0.02 8 1 -0.16 0.02 0.03 0.02 0.16 -0.13 0.48 -0.12 -0.08 9 6 -0.03 0.02 -0.01 -0.01 0.14 0.02 -0.02 0.06 0.03 10 1 -0.16 0.02 0.03 -0.02 -0.16 0.13 0.48 -0.12 -0.08 11 1 0.24 -0.01 -0.10 -0.16 0.13 -0.27 -0.40 0.09 -0.02 12 6 0.01 -0.05 0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 13 1 0.38 -0.04 -0.25 0.30 -0.11 0.08 0.08 -0.06 0.08 14 6 -0.02 0.05 -0.03 -0.06 0.05 -0.02 -0.04 0.02 -0.01 15 1 0.28 0.03 -0.01 0.27 0.04 0.07 0.10 0.01 0.01 16 1 -0.20 -0.20 0.15 -0.21 -0.26 -0.05 -0.13 -0.15 -0.02 22 23 24 A A A Frequencies -- 1429.7717 1443.4884 1469.5938 Red. masses -- 1.2820 1.1096 1.2536 Frc consts -- 1.5441 1.3622 1.5952 IR Inten -- 0.3836 0.0000 1.1942 Raman Activ -- 0.0000 75.1821 0.0004 Depolar (P) -- 0.6139 0.5868 0.2647 Depolar (U) -- 0.7608 0.7396 0.4186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 2 1 0.05 0.08 0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 3 1 -0.07 -0.02 -0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 4 6 -0.02 0.04 -0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 5 1 0.14 0.04 0.07 -0.26 -0.02 -0.10 0.56 0.08 0.15 6 6 -0.08 -0.01 0.05 0.02 0.02 0.03 0.02 0.01 -0.01 7 1 0.47 -0.07 -0.14 0.37 -0.02 -0.17 -0.17 0.04 0.02 8 1 0.42 -0.03 -0.12 -0.43 -0.01 0.20 -0.09 0.02 0.03 9 6 -0.08 -0.01 0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.01 10 1 0.42 -0.03 -0.12 0.43 0.01 -0.20 -0.09 0.02 0.03 11 1 0.47 -0.07 -0.14 -0.37 0.02 0.17 -0.17 0.04 0.03 12 6 -0.02 0.04 -0.04 0.02 0.01 -0.01 0.00 0.06 0.01 13 1 0.14 0.04 0.07 0.26 0.02 0.10 0.56 0.08 0.15 14 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.08 -0.01 15 1 -0.07 -0.02 -0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 16 1 0.05 0.08 0.05 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 25 26 27 A A A Frequencies -- 1471.1856 1497.6955 1613.7988 Red. masses -- 1.2664 1.3062 1.1759 Frc consts -- 1.6150 1.7263 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3146 9.8989 42.4544 Depolar (P) -- 0.2648 0.5647 0.4637 Depolar (U) -- 0.4187 0.7218 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 2 1 -0.03 -0.03 -0.01 0.03 0.06 0.03 0.22 0.42 0.07 3 1 0.26 0.07 0.07 0.05 0.00 -0.02 0.40 -0.01 0.12 4 6 0.02 -0.07 0.00 -0.01 0.00 -0.02 -0.08 -0.02 -0.02 5 1 -0.52 -0.08 -0.13 0.04 0.00 0.00 0.18 -0.02 0.06 6 6 -0.02 -0.03 -0.02 -0.11 0.03 0.02 0.02 0.01 -0.01 7 1 -0.18 -0.01 0.11 0.48 -0.04 -0.23 -0.06 0.02 0.14 8 1 0.24 0.01 -0.12 0.41 0.00 -0.16 0.05 -0.14 0.04 9 6 0.02 0.03 0.02 0.11 -0.03 -0.02 -0.02 -0.01 0.01 10 1 -0.24 -0.01 0.12 -0.41 0.00 0.16 -0.05 0.14 -0.04 11 1 0.18 0.01 -0.11 -0.48 0.04 0.23 0.06 -0.02 -0.14 12 6 -0.02 0.07 0.00 0.01 0.00 0.02 0.08 0.02 0.02 13 1 0.52 0.08 0.14 -0.04 0.00 0.00 -0.18 0.02 -0.06 14 6 -0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 15 1 -0.26 -0.07 -0.07 -0.05 0.00 0.02 -0.40 0.01 -0.12 16 1 0.03 0.03 0.01 -0.03 -0.06 -0.03 -0.22 -0.42 -0.07 28 29 30 A A A Frequencies -- 1617.2348 1647.0804 1656.2193 Red. masses -- 1.1808 1.0889 1.0989 Frc consts -- 1.8195 1.7404 1.7759 IR Inten -- 2.7010 0.0000 12.6756 Raman Activ -- 0.0000 22.3543 0.0000 Depolar (P) -- 0.4674 0.7448 0.7476 Depolar (U) -- 0.6370 0.8537 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 -0.22 -0.43 -0.06 -0.05 -0.10 -0.02 0.03 0.07 0.01 3 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 0.07 0.00 0.01 4 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 6 6 -0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.04 0.05 7 1 0.08 -0.02 -0.09 0.21 0.03 0.44 -0.17 -0.04 -0.46 8 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 -0.01 0.47 -0.15 9 6 -0.02 -0.01 0.01 0.03 -0.03 0.04 0.02 -0.04 0.05 10 1 -0.03 0.10 -0.04 -0.02 0.46 -0.15 -0.01 0.47 -0.15 11 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 -0.17 -0.04 -0.46 12 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.02 -0.06 0.04 0.00 0.00 0.02 0.00 -0.01 14 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 0.07 0.00 0.01 16 1 -0.22 -0.43 -0.07 0.05 0.10 0.02 0.03 0.07 0.01 31 32 33 A A A Frequencies -- 1855.5934 1858.1083 3198.7890 Red. masses -- 4.0008 4.0481 1.0574 Frc consts -- 8.1163 8.2347 6.3745 IR Inten -- 0.0008 16.8606 0.0030 Raman Activ -- 55.9202 0.0026 141.8947 Depolar (P) -- 0.1643 0.1669 0.1442 Depolar (U) -- 0.2823 0.2860 0.2520 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.12 0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 2 1 0.02 -0.34 0.01 -0.02 0.33 -0.01 0.00 0.00 0.00 3 1 -0.33 0.17 -0.09 0.32 -0.16 0.09 0.00 0.01 0.00 4 6 -0.24 -0.10 -0.07 0.24 0.10 0.07 0.00 0.00 0.00 5 1 0.24 -0.13 0.07 -0.25 0.13 -0.07 0.00 -0.01 0.00 6 6 0.03 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.02 -0.04 7 1 -0.10 0.01 -0.02 0.12 -0.02 0.00 -0.04 -0.41 0.01 8 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 0.18 0.20 0.49 9 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.04 10 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 -0.18 -0.21 -0.50 11 1 0.10 -0.01 0.02 0.12 -0.02 0.01 0.05 0.42 -0.01 12 6 0.24 0.10 0.07 0.24 0.10 0.07 0.00 0.00 0.00 13 1 -0.24 0.13 -0.07 -0.26 0.13 -0.07 0.00 0.01 0.00 14 6 -0.21 -0.12 -0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 15 1 0.32 -0.16 0.09 0.32 -0.17 0.09 0.00 -0.01 0.00 16 1 -0.02 0.34 -0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3206.0926 3228.9601 3253.1817 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4074 6.7733 6.8888 IR Inten -- 48.1962 0.0003 24.0939 Raman Activ -- 0.0080 111.2156 0.0004 Depolar (P) -- 0.1106 0.7445 0.4572 Depolar (U) -- 0.1992 0.8535 0.6275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 3 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 6 6 0.01 -0.02 0.04 0.01 0.06 0.03 -0.02 -0.06 -0.03 7 1 0.05 0.46 -0.02 -0.05 -0.56 0.04 0.05 0.52 -0.04 8 1 -0.17 -0.19 -0.47 -0.13 -0.13 -0.37 0.14 0.15 0.40 9 6 0.01 -0.02 0.04 -0.01 -0.06 -0.03 -0.02 -0.06 -0.03 10 1 -0.16 -0.19 -0.47 0.13 0.13 0.37 0.14 0.15 0.40 11 1 0.05 0.45 -0.02 0.05 0.56 -0.04 0.05 0.52 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 16 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 37 38 39 A A A Frequencies -- 3302.9549 3304.2011 3315.8932 Red. masses -- 1.0706 1.0694 1.0841 Frc consts -- 6.8813 6.8792 7.0232 IR Inten -- 0.0206 41.4069 7.3527 Raman Activ -- 48.9512 0.0247 100.8739 Depolar (P) -- 0.6402 0.5357 0.1520 Depolar (U) -- 0.7807 0.6976 0.2638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 2 1 0.29 -0.16 0.08 0.31 -0.18 0.09 -0.02 0.01 -0.01 3 1 0.00 0.28 0.00 0.00 0.32 0.00 0.00 -0.06 0.00 4 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 5 1 -0.01 0.52 0.00 -0.01 0.51 0.00 0.00 0.08 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 0.01 0.11 -0.01 0.00 0.03 0.00 8 1 0.01 0.01 0.03 0.02 0.02 0.06 0.01 0.00 0.01 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 0.02 0.02 0.05 11 1 0.00 -0.05 0.00 0.01 0.11 -0.01 0.00 0.05 0.00 12 6 0.00 0.05 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 13 1 0.01 -0.55 0.00 -0.01 0.49 0.00 -0.01 0.62 0.00 14 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.04 0.05 0.01 15 1 0.00 -0.30 0.00 0.00 0.30 0.00 -0.01 -0.67 0.00 16 1 -0.30 0.17 -0.09 0.30 -0.17 0.09 -0.33 0.19 -0.09 40 41 42 A A A Frequencies -- 3315.9346 3385.4453 3385.4966 Red. masses -- 1.0840 1.1139 1.1139 Frc consts -- 7.0223 7.5220 7.5222 IR Inten -- 4.8662 0.3817 44.9065 Raman Activ -- 152.6522 152.2636 1.2951 Depolar (P) -- 0.1524 0.5936 0.5932 Depolar (U) -- 0.2644 0.7450 0.7447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.01 0.04 -0.05 0.01 -0.04 0.06 -0.01 2 1 0.33 -0.19 0.09 -0.42 0.22 -0.12 0.51 -0.27 0.14 3 1 0.01 0.67 0.00 0.01 0.39 0.00 -0.02 -0.47 -0.01 4 6 0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.01 -0.62 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 8 1 -0.02 -0.02 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 14 6 0.00 0.01 0.00 -0.04 0.06 -0.01 -0.04 0.05 -0.01 15 1 0.00 -0.08 0.00 -0.02 -0.46 -0.01 -0.01 -0.39 0.00 16 1 -0.04 0.03 -0.01 0.51 -0.27 0.15 0.42 -0.22 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 113.458281323.308951340.24405 X 0.99998 0.00413 0.00570 Y -0.00386 0.99890 -0.04683 Z -0.00589 0.04681 0.99889 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76340 0.06545 0.06463 Rotational constants (GHZ): 15.90665 1.36381 1.34658 Zero-point vibrational energy 401688.9 (Joules/Mol) 96.00596 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.58 123.31 167.20 357.98 541.67 (Kelvin) 639.73 727.33 981.63 1071.55 1229.45 1403.43 1478.88 1511.32 1575.69 1600.09 1602.35 1669.30 1690.63 1693.81 1878.39 1981.84 2057.12 2076.86 2114.42 2116.71 2154.85 2321.89 2326.84 2369.78 2382.93 2669.78 2673.40 4602.34 4612.85 4645.75 4680.60 4752.21 4754.00 4770.82 4770.88 4870.89 4870.97 Zero-point correction= 0.152995 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160914 Thermal correction to Gibbs Free Energy= 0.121620 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570915 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.385 82.699 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.424 16.769 Vibration 1 0.598 1.968 4.117 Vibration 2 0.601 1.959 3.756 Vibration 3 0.608 1.936 3.162 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.114441D-55 -55.941420 -128.809880 Total V=0 0.269995D+15 14.431356 33.229426 Vib (Bot) 0.243835D-68 -68.612905 -157.987051 Vib (Bot) 1 0.289229D+01 0.461242 1.062049 Vib (Bot) 2 0.240077D+01 0.380351 0.875791 Vib (Bot) 3 0.176006D+01 0.245527 0.565346 Vib (Bot) 4 0.784873D+00 -0.105200 -0.242233 Vib (Bot) 5 0.481428D+00 -0.317468 -0.730998 Vib (Bot) 6 0.387352D+00 -0.411894 -0.948421 Vib (Bot) 7 0.323521D+00 -0.490098 -1.128492 Vib (V=0) 0.575270D+02 1.759872 4.052255 Vib (V=0) 1 0.343519D+01 0.535951 1.234072 Vib (V=0) 2 0.295229D+01 0.470159 1.082581 Vib (V=0) 3 0.232970D+01 0.367300 0.845739 Vib (V=0) 4 0.143061D+01 0.155520 0.358098 Vib (V=0) 5 0.119410D+01 0.077040 0.177392 Vib (V=0) 6 0.113249D+01 0.054034 0.124417 Vib (V=0) 7 0.109554D+01 0.039628 0.091246 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160578D+06 5.205687 11.986537 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002451 0.000017079 0.000006120 2 1 -0.000000611 -0.000007131 -0.000001516 3 1 0.000006623 -0.000004327 0.000000316 4 6 -0.000003026 -0.000027457 -0.000001365 5 1 -0.000000947 0.000013085 0.000000548 6 6 0.000023943 0.000019546 0.000020568 7 1 -0.000006508 -0.000001819 -0.000007373 8 1 -0.000005165 0.000003794 -0.000010756 9 6 -0.000023844 -0.000021660 -0.000021432 10 1 0.000000951 0.000009701 0.000003149 11 1 0.000005580 0.000004267 0.000010597 12 6 -0.000001376 -0.000033351 0.000011898 13 1 0.000005252 0.000009891 -0.000003279 14 6 0.000018009 0.000024511 -0.000009518 15 1 -0.000010639 -0.000003550 0.000000322 16 1 -0.000005791 -0.000002579 0.000001719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033351 RMS 0.000012386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018100 RMS 0.000005835 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 --- 0.00208 0.00215 0.00312 0.02431 0.02440 Eigenvalues --- 0.03691 0.03715 0.04581 0.05119 0.05214 Eigenvalues --- 0.05224 0.05267 0.05357 0.08892 0.09237 Eigenvalues --- 0.12187 0.12766 0.12842 0.13669 0.14036 Eigenvalues --- 0.15070 0.15758 0.16513 0.18822 0.20196 Eigenvalues --- 0.20307 0.24613 0.28994 0.32235 0.33772 Eigenvalues --- 0.36413 0.36687 0.37398 0.37620 0.38873 Eigenvalues --- 0.38892 0.39515 0.39526 0.39953 0.39962 Eigenvalues --- 0.74219 0.742571000.000001000.000001000.00000 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= 62.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023654 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R2 2.03078 0.00001 0.00000 0.00002 0.00002 2.03080 R3 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85140 0.00000 0.00000 -0.00001 -0.00001 2.85138 R6 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R7 2.05139 0.00001 0.00000 0.00001 0.00001 2.05140 R8 2.93444 0.00002 0.00000 0.00013 0.00013 2.93457 R9 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05140 R10 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R11 2.85141 0.00000 0.00000 -0.00003 -0.00003 2.85138 R12 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48714 0.00001 0.00000 0.00002 0.00002 2.48716 R14 2.03078 0.00001 0.00000 0.00002 0.00002 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.03001 0.00000 0.00000 -0.00003 -0.00003 2.02997 A2 2.12697 0.00000 0.00000 0.00001 0.00001 2.12699 A3 2.12620 0.00000 0.00000 0.00002 0.00002 2.12622 A4 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A5 2.17830 0.00001 0.00000 0.00004 0.00004 2.17834 A6 2.01598 -0.00001 0.00000 -0.00004 -0.00004 2.01594 A7 1.91926 0.00001 0.00000 0.00008 0.00008 1.91934 A8 1.91936 0.00001 0.00000 0.00009 0.00009 1.91944 A9 1.94341 0.00000 0.00000 -0.00004 -0.00004 1.94337 A10 1.87997 0.00000 0.00000 0.00002 0.00002 1.87999 A11 1.90954 -0.00001 0.00000 -0.00008 -0.00008 1.90946 A12 1.89099 0.00000 0.00000 -0.00007 -0.00007 1.89091 A13 1.89095 0.00000 0.00000 -0.00004 -0.00004 1.89091 A14 1.90954 -0.00001 0.00000 -0.00008 -0.00008 1.90946 A15 1.94347 -0.00001 0.00000 -0.00010 -0.00010 1.94337 A16 1.87997 0.00000 0.00000 0.00002 0.00002 1.87999 A17 1.91934 0.00001 0.00000 0.00011 0.00011 1.91944 A18 1.91925 0.00001 0.00000 0.00010 0.00010 1.91934 A19 2.01592 0.00000 0.00000 0.00002 0.00002 2.01594 A20 2.17835 0.00000 0.00000 0.00000 0.00000 2.17834 A21 2.08878 0.00000 0.00000 -0.00002 -0.00002 2.08876 A22 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A23 2.12696 0.00000 0.00000 0.00002 0.00002 2.12699 A24 2.03000 0.00000 0.00000 -0.00003 -0.00003 2.02997 D1 -0.00337 0.00001 0.00000 0.00024 0.00024 -0.00313 D2 -3.12600 0.00000 0.00000 0.00010 0.00010 -3.12590 D3 -3.14143 0.00000 0.00000 0.00011 0.00011 -3.14132 D4 0.01912 0.00000 0.00000 -0.00003 -0.00003 0.01909 D5 -0.11788 0.00001 0.00000 -0.00035 -0.00035 -0.11823 D6 -2.18529 0.00000 0.00000 -0.00048 -0.00048 -2.18577 D7 2.00165 0.00000 0.00000 -0.00042 -0.00042 2.00123 D8 3.04196 0.00000 0.00000 -0.00049 -0.00049 3.04148 D9 0.97455 -0.00001 0.00000 -0.00061 -0.00061 0.97393 D10 -1.12170 0.00000 0.00000 -0.00056 -0.00056 -1.12225 D11 -1.02865 0.00000 0.00000 0.00002 0.00002 -1.02863 D12 1.01642 0.00000 0.00000 -0.00003 -0.00003 1.01639 D13 -3.14157 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D14 1.09652 0.00000 0.00000 0.00005 0.00005 1.09657 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01639 0.00000 0.00000 0.00000 0.00000 -1.01639 D17 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D18 -1.09650 -0.00001 0.00000 -0.00007 -0.00007 -1.09657 D19 1.02870 0.00000 0.00000 -0.00006 -0.00006 1.02863 D20 1.12238 0.00000 0.00000 -0.00012 -0.00012 1.12225 D21 -2.00151 0.00001 0.00000 0.00028 0.00028 -2.00123 D22 -0.97385 0.00000 0.00000 -0.00008 -0.00008 -0.97393 D23 2.18545 0.00001 0.00000 0.00032 0.00032 2.18577 D24 -3.04125 -0.00001 0.00000 -0.00023 -0.00023 -3.04148 D25 0.11805 0.00000 0.00000 0.00017 0.00017 0.11823 D26 -0.01868 -0.00001 0.00000 -0.00041 -0.00041 -0.01909 D27 3.12604 0.00000 0.00000 -0.00014 -0.00014 3.12590 D28 3.14131 0.00000 0.00000 0.00001 0.00001 3.14132 D29 0.00285 0.00001 0.00000 0.00028 0.00028 0.00313 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000958 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.640658D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0855 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3108 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8664 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8225 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6772 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8075 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5071 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9655 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.971 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3493 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7143 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4086 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3455 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3434 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4088 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3528 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7145 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9698 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9647 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5036 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8102 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6785 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8231 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.866 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3106 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1929 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.1068 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9908 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.0952 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.7538 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2081 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.686 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.2917 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.8374 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2685 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.9375 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.2365 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -179.9985 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.8261 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0001 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2349 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.999 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.8249 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9401 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3075 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6778 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -55.7975 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 125.2173 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.2508 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.7639 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0702 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.109 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9839 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.1255591205,-0.3607277412,0.0395699209|H,-0.1595989758,-0.34434 0576,1.1122833624|H,0.7086208195,-0.8739178041,-0.4027408428|C,-1.0519 67911,0.2188818391,-0.6939613244|H,-1.8732784647,0.7239813554,-0.21428 27169|C,-1.080144623,0.2204020116,-2.2025907561|H,-0.1680140627,-0.220 3141612,-2.5905333674|H,-1.1372386246,1.2398099309,-2.5713248999|C,-2. 3044711195,-0.5651611887,-2.7459278284|H,-2.2473532138,-1.5845757369,- 2.3771532441|H,-3.2166004879,-0.124446667,-2.3579898119|C,-2.332706965 4,-0.5637233308,-4.2545643646|H,-1.5117312522,-1.0694391582,-4.7341871 877|C,-3.2590224201,0.0159622605,-4.988137522|H,-4.0929196034,0.529656 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5,-0.00002394,-0.00001955,-0.00002057,0.00000651,0.00000182,0.00000737 ,0.00000516,-0.00000379,0.00001076,0.00002384,0.00002166,0.00002143,-0 .00000095,-0.00000970,-0.00000315,-0.00000558,-0.00000427,-0.00001060, 0.00000138,0.00003335,-0.00001190,-0.00000525,-0.00000989,0.00000328,- 0.00001801,-0.00002451,0.00000952,0.00001064,0.00000355,-0.00000032,0. 00000579,0.00000258,-0.00000172|||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 10:48:40 2011.