Entering Link 1 = C:\G03W\l1.exe PID= 2484. 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 16-Feb-2009 ****************************************** %chk=anti3input.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 1 B6 6 A5 5 D4 0 H 1 B7 6 A6 5 D5 0 H 2 B8 1 A7 6 D6 0 H 2 B9 1 A8 6 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 1 A12 6 D11 0 H 5 B14 1 A13 6 D12 0 H 6 B15 5 A14 1 D13 0 Variables: B1 1.54 B2 1.54 B3 1.3552 B4 2.50902 B5 1.3552 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 B14 1.07 B15 1.07 A1 109.47122 A2 120. A3 107.13458 A4 32.11052 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 120. A12 152.11052 A13 87.88948 A14 120. D1 30. D2 -150.6927 D3 -99.39062 D4 -150. D5 -30. D6 -60. D7 60. D8 -150. D9 -180. D10 0. D11 0. D12 -180. D13 180. 5 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(2,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(5,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A18 A(12,4,13) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,10) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,9) -180.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -60.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 60.0 estimate D2E/DX2 ! ! D9 D(8,1,2,10) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,6,16) -90.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -150.0 estimate D2E/DX2 ! ! D13 D(7,1,6,16) 30.0 estimate D2E/DX2 ! ! D14 D(8,1,6,5) -30.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) 150.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 30.0 estimate D2E/DX2 ! ! D17 D(1,2,3,11) -150.0 estimate D2E/DX2 ! ! D18 D(9,2,3,4) -90.0 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 90.0 estimate D2E/DX2 ! ! D20 D(10,2,3,4) 150.0 estimate D2E/DX2 ! ! D21 D(10,2,3,11) -30.0 estimate D2E/DX2 ! ! D22 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D24 D(11,3,4,12) 0.0 estimate D2E/DX2 ! ! D25 D(11,3,4,13) 180.0 estimate D2E/DX2 ! ! D26 D(14,5,6,1) 180.0 estimate D2E/DX2 ! ! D27 D(14,5,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 0.0 estimate D2E/DX2 ! ! D29 D(15,5,6,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.429573 0.586819 1.320929 5 6 0 -2.090773 1.173638 -0.739200 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 0.504403 -0.873651 -0.356667 8 1 0 0.504403 0.873651 -0.356667 9 1 0 -0.504403 0.873651 1.896667 10 1 0 -0.504403 -0.873651 1.896667 11 1 0 1.688829 -0.463324 2.988271 12 1 0 3.438379 0.586819 1.677596 13 1 0 2.192670 1.050142 0.385991 14 1 0 -3.099579 1.173638 -1.095867 15 1 0 -1.586370 2.100285 -0.560867 16 1 0 -1.956329 -0.926647 -0.691667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.827019 2.509019 1.355200 0.000000 5 C 2.509019 3.308098 4.661157 5.002202 0.000000 6 C 1.540000 2.514809 3.875582 4.333003 1.355200 7 H 1.070000 2.148263 2.732978 2.941697 3.327561 8 H 1.070000 2.148263 2.732978 2.569607 2.640315 9 H 2.148263 1.070000 2.148263 3.003658 3.091012 10 H 2.148263 1.070000 2.148263 3.327561 3.695370 11 H 3.463607 2.272510 1.070000 2.105120 5.555094 12 H 3.870547 3.490808 2.105120 1.070000 6.062737 13 H 2.461624 2.691159 2.105120 1.070000 4.430485 14 H 3.490808 4.234691 5.657834 6.062737 1.070000 15 H 2.691159 3.367701 4.525095 4.686101 1.070000 16 H 2.272510 3.109057 4.473243 5.057396 2.105120 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 2.148263 1.747303 0.000000 9 H 2.732978 3.024610 2.468846 0.000000 10 H 2.732978 2.468846 3.024610 1.747303 0.000000 11 H 4.726546 3.572092 3.791962 2.790944 2.483995 12 H 5.390696 3.857384 3.581719 3.959267 4.210284 13 H 3.898034 2.665102 1.852819 3.096368 3.641061 14 H 2.105120 4.210284 3.691218 3.972428 4.458877 15 H 2.105120 3.641061 2.432624 2.952076 4.006797 16 H 1.070000 2.483995 3.067328 3.471114 2.968226 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 3.052261 1.853294 0.000000 14 H 6.502974 7.126103 5.497186 0.000000 15 H 5.467668 5.705208 4.034909 1.853294 0.000000 16 H 5.200364 6.083326 4.720513 2.425200 3.052261 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 -0.340868 -0.198972 0.552678 2 6 0 0.471340 0.828209 -0.257766 3 6 0 1.968923 0.478920 -0.175054 4 6 0 2.356744 -0.811497 -0.030192 5 6 0 -2.601379 -0.368322 -0.522769 6 6 0 -1.838451 0.150317 0.469966 7 1 0 -0.025356 -0.176684 1.574860 8 1 0 -0.180177 -1.177637 0.151065 9 1 0 0.155828 0.805921 -1.279948 10 1 0 0.310649 1.806874 0.143847 11 1 0 2.703247 1.255083 -0.231962 12 1 0 3.397273 -1.054185 0.027277 13 1 0 1.622420 -1.587661 0.026716 14 1 0 -3.641908 -0.125634 -0.580237 15 1 0 -2.163220 -1.020501 -1.249116 16 1 0 -2.276610 0.802496 1.196313 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7267207 1.6709307 1.5905376 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 216.7906164533 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) = -231.677470896 A.U. after 12 cycles Convg = 0.4967D-08 -V/T = 2.0023 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 -- -11.17734 -11.17702 -11.16558 -11.16459 -11.16005 Alpha occ. eigenvalues -- -11.15865 -1.09762 -1.03946 -0.96240 -0.87278 Alpha occ. eigenvalues -- -0.76692 -0.74036 -0.65653 -0.65142 -0.58795 Alpha occ. eigenvalues -- -0.58665 -0.55977 -0.51386 -0.50595 -0.48776 Alpha occ. eigenvalues -- -0.46271 -0.35515 -0.34914 Alpha virt. eigenvalues -- 0.17105 0.19048 0.28377 0.28712 0.29474 Alpha virt. eigenvalues -- 0.32482 0.34410 0.35121 0.37380 0.38243 Alpha virt. eigenvalues -- 0.39400 0.41429 0.44642 0.50452 0.52215 Alpha virt. eigenvalues -- 0.56696 0.59234 0.86862 0.91850 0.93243 Alpha virt. eigenvalues -- 0.95101 0.98581 0.99718 1.01530 1.05794 Alpha virt. eigenvalues -- 1.08030 1.09602 1.10166 1.10521 1.13128 Alpha virt. eigenvalues -- 1.17801 1.19809 1.31313 1.32810 1.33295 Alpha virt. eigenvalues -- 1.35580 1.39074 1.39529 1.40513 1.41633 Alpha virt. eigenvalues -- 1.45762 1.51239 1.62597 1.67128 1.68064 Alpha virt. eigenvalues -- 1.75492 1.81733 1.99783 2.10927 2.23585 Alpha virt. eigenvalues -- 2.56789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.461721 0.242129 -0.076470 -0.016296 -0.091143 0.279410 2 C 0.242129 5.455905 0.265107 -0.084092 0.000011 -0.090165 3 C -0.076470 0.265107 5.294684 0.531391 -0.000019 0.005279 4 C -0.016296 -0.084092 0.531391 5.245552 -0.000002 0.000212 5 C -0.091143 0.000011 -0.000019 -0.000002 5.225022 0.526154 6 C 0.279410 -0.090165 0.005279 0.000212 0.526154 5.296417 7 H 0.386811 -0.046278 0.000361 0.001825 0.002534 -0.040229 8 H 0.393097 -0.044765 -0.002251 -0.002752 0.000616 -0.046009 9 H -0.045074 0.383068 -0.042674 -0.000613 0.002267 0.000408 10 H -0.042666 0.386739 -0.045023 0.002832 0.000392 -0.001215 11 H 0.002051 -0.030471 0.402147 -0.040224 0.000000 -0.000035 12 H 0.000210 0.002459 -0.048944 0.394847 0.000000 -0.000001 13 H -0.001300 -0.002388 -0.053618 0.399333 -0.000020 0.000122 14 H 0.002524 -0.000054 0.000001 0.000000 0.393975 -0.050282 15 H -0.002029 0.000295 -0.000011 -0.000004 0.400302 -0.054240 16 H -0.031057 0.000933 -0.000034 -0.000002 -0.039507 0.399951 7 8 9 10 11 12 1 C 0.386811 0.393097 -0.045074 -0.042666 0.002051 0.000210 2 C -0.046278 -0.044765 0.383068 0.386739 -0.030471 0.002459 3 C 0.000361 -0.002251 -0.042674 -0.045023 0.402147 -0.048944 4 C 0.001825 -0.002752 -0.000613 0.002832 -0.040224 0.394847 5 C 0.002534 0.000616 0.002267 0.000392 0.000000 0.000000 6 C -0.040229 -0.046009 0.000408 -0.001215 -0.000035 -0.000001 7 H 0.487287 -0.023027 0.003136 -0.001519 -0.000001 -0.000046 8 H -0.023027 0.488321 -0.001585 0.003090 -0.000002 0.000030 9 H 0.003136 -0.001585 0.483418 -0.023165 0.000599 -0.000062 10 H -0.001519 0.003090 -0.023165 0.501297 -0.001698 -0.000041 11 H -0.000001 -0.000002 0.000599 -0.001698 0.443056 -0.001497 12 H -0.000046 0.000030 -0.000062 -0.000041 -0.001497 0.459314 13 H 0.000013 0.002349 0.000212 0.000048 0.001852 -0.018658 14 H -0.000051 0.000041 -0.000016 -0.000002 0.000000 0.000000 15 H 0.000058 0.001514 0.000377 0.000003 0.000000 0.000000 16 H -0.001238 0.001585 0.000088 0.000351 0.000000 0.000000 13 14 15 16 1 C -0.001300 0.002524 -0.002029 -0.031057 2 C -0.002388 -0.000054 0.000295 0.000933 3 C -0.053618 0.000001 -0.000011 -0.000034 4 C 0.399333 0.000000 -0.000004 -0.000002 5 C -0.000020 0.393975 0.400302 -0.039507 6 C 0.000122 -0.050282 -0.054240 0.399951 7 H 0.000013 -0.000051 0.000058 -0.001238 8 H 0.002349 0.000041 0.001514 0.001585 9 H 0.000212 -0.000016 0.000377 0.000088 10 H 0.000048 -0.000002 0.000003 0.000351 11 H 0.001852 0.000000 0.000000 0.000000 12 H -0.018658 0.000000 0.000000 0.000000 13 H 0.461581 0.000000 0.000002 0.000000 14 H 0.000000 0.463240 -0.018935 -0.001306 15 H 0.000002 -0.018935 0.464186 0.001976 16 H 0.000000 -0.001306 0.001976 0.444387 Mulliken atomic charges: 1 1 C -0.461917 2 C -0.438432 3 C -0.229926 4 C -0.432007 5 C -0.420580 6 C -0.225776 7 H 0.230365 8 H 0.229750 9 H 0.239616 10 H 0.220577 11 H 0.224222 12 H 0.212388 13 H 0.210472 14 H 0.210866 15 H 0.206508 16 H 0.223874 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001802 2 C 0.021761 3 C -0.005704 4 C -0.009146 5 C -0.003207 6 C -0.001902 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 801.3604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0376 Y= 0.3151 Z= 0.1006 Tot= 0.3329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4937 YY= -38.1834 ZZ= -40.2469 XY= -0.2640 XZ= 0.1943 YZ= 1.3357 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4810 YY= 0.7912 ZZ= -1.2723 XY= -0.2640 XZ= 0.1943 YZ= 1.3357 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5839 YYY= 0.5424 ZZZ= 1.1170 XYY= 4.6912 XXY= 4.2903 XXZ= -0.7011 XZZ= -4.8771 YZZ= 0.8284 YYZ= -0.0310 XYZ= -4.3069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.5221 YYYY= -143.6387 ZZZZ= -98.8974 XXXY= -10.4830 XXXZ= 7.0082 YYYX= -0.2783 YYYZ= 2.9441 ZZZX= 0.5002 ZZZY= 2.5765 XXYY= -168.4671 XXZZ= -172.3892 YYZZ= -41.9359 XXYZ= 6.0468 YYXZ= 0.1450 ZZXY= 1.1258 N-N= 2.167906164533D+02 E-N=-9.716826470571D+02 KE= 2.311458046064D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035566543 -0.006333894 -0.000114035 2 6 0.029067205 -0.006299762 0.000254853 3 6 0.023158395 0.026207578 -0.036439473 4 6 -0.030471912 -0.023919320 0.034835594 5 6 0.019026554 -0.050693330 0.006827429 6 6 -0.004493556 0.054177219 -0.007339087 7 1 0.007310364 -0.005984930 -0.002586568 8 1 -0.001458325 0.004022904 -0.005888402 9 1 -0.007225105 0.006302527 0.004221112 10 1 -0.006827294 -0.006422631 0.004420994 11 1 -0.002045398 -0.001071668 0.003004846 12 1 0.003068586 0.002833397 -0.002956715 13 1 0.009948434 0.001304789 0.001837326 14 1 -0.002311804 0.005493005 0.000309006 15 1 -0.002321435 0.004426463 -0.001956404 16 1 0.001141834 -0.004042347 0.001569523 ------------------------------------------------------------------- Cartesian Forces: Max 0.054177219 RMS 0.017101299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042959613 RMS 0.011104102 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=-2.76221780D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.17671389 RMS(Int)= 0.00883277 Iteration 2 RMS(Cart)= 0.01246984 RMS(Int)= 0.00043127 Iteration 3 RMS(Cart)= 0.00007550 RMS(Int)= 0.00043013 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00918 0.00000 0.02465 0.02465 2.93483 R2 2.91018 -0.01021 0.00000 -0.02743 -0.02743 2.88275 R3 2.02201 0.00920 0.00000 0.01932 0.01932 2.04132 R4 2.02201 0.00456 0.00000 0.00958 0.00958 2.03159 R5 2.91018 0.00354 0.00000 0.00951 0.00951 2.91969 R6 2.02201 0.00996 0.00000 0.02092 0.02092 2.04293 R7 2.02201 0.00994 0.00000 0.02087 0.02087 2.04288 R8 2.56096 -0.03938 0.00000 -0.05835 -0.05835 2.50260 R9 2.02201 0.00264 0.00000 0.00554 0.00554 2.02755 R10 2.02201 0.00191 0.00000 0.00401 0.00401 2.02601 R11 2.02201 -0.00324 0.00000 -0.00681 -0.00681 2.01519 R12 2.56096 -0.04296 0.00000 -0.06366 -0.06366 2.49730 R13 2.02201 0.00208 0.00000 0.00436 0.00436 2.02637 R14 2.02201 0.00241 0.00000 0.00507 0.00507 2.02708 R15 2.02201 0.00270 0.00000 0.00567 0.00567 2.02768 A1 1.91063 0.00397 0.00000 0.01547 0.01545 1.92609 A2 1.91063 -0.00313 0.00000 -0.01247 -0.01245 1.89818 A3 1.91063 0.00366 0.00000 0.02527 0.02540 1.93604 A4 1.91063 0.00081 0.00000 0.00590 0.00590 1.91654 A5 1.91063 -0.00501 0.00000 -0.02632 -0.02652 1.88411 A6 1.91063 -0.00030 0.00000 -0.00785 -0.00786 1.90278 A7 1.91063 0.03456 0.00000 0.12884 0.12814 2.03877 A8 1.91063 -0.00855 0.00000 -0.01811 -0.02021 1.89043 A9 1.91063 -0.00948 0.00000 -0.03408 -0.03386 1.87677 A10 1.91063 -0.00831 0.00000 -0.01037 -0.01216 1.89847 A11 1.91063 -0.01099 0.00000 -0.03779 -0.03745 1.87318 A12 1.91063 0.00277 0.00000 -0.02850 -0.02998 1.88065 A13 2.09440 0.03695 0.00000 0.12535 0.12526 2.21966 A14 2.09440 -0.02109 0.00000 -0.07441 -0.07450 2.01990 A15 2.09440 -0.01585 0.00000 -0.05094 -0.05103 2.04336 A16 2.09440 -0.00016 0.00000 -0.00070 -0.00072 2.09368 A17 2.09440 0.00985 0.00000 0.04410 0.04408 2.13848 A18 2.09440 -0.00969 0.00000 -0.04340 -0.04342 2.05097 A19 2.09440 0.00425 0.00000 0.01905 0.01905 2.11345 A20 2.09440 0.00260 0.00000 0.01163 0.01163 2.10603 A21 2.09440 -0.00685 0.00000 -0.03068 -0.03068 2.06371 A22 2.09440 0.01338 0.00000 0.04539 0.04536 2.13975 A23 2.09440 -0.01013 0.00000 -0.03812 -0.03816 2.05624 A24 2.09440 -0.00325 0.00000 -0.00728 -0.00732 2.08708 D1 3.14159 -0.00117 0.00000 -0.03356 -0.03394 3.10765 D2 -1.04720 0.00458 0.00000 0.02155 0.02140 -1.02580 D3 1.04720 -0.00307 0.00000 -0.04531 -0.04506 1.00214 D4 1.04720 -0.00268 0.00000 -0.04263 -0.04292 1.00428 D5 3.14159 0.00307 0.00000 0.01248 0.01242 -3.12917 D6 -1.04720 -0.00457 0.00000 -0.05438 -0.05403 -1.10123 D7 -1.04720 -0.00264 0.00000 -0.04084 -0.04103 -1.08823 D8 1.04720 0.00311 0.00000 0.01427 0.01431 1.06150 D9 3.14159 -0.00453 0.00000 -0.05259 -0.05214 3.08945 D10 1.57080 0.00179 0.00000 0.01728 0.01721 1.58801 D11 -1.57080 0.00258 0.00000 0.03407 0.03389 -1.53691 D12 -2.61799 0.00088 0.00000 0.01510 0.01515 -2.60285 D13 0.52360 0.00168 0.00000 0.03189 0.03183 0.55542 D14 -0.52360 -0.00206 0.00000 -0.00702 -0.00683 -0.53043 D15 2.61799 -0.00126 0.00000 0.00977 0.00985 2.62784 D16 0.52360 0.00202 0.00000 0.03834 0.03889 0.56249 D17 -2.61799 0.00079 0.00000 0.01248 0.01316 -2.60484 D18 -1.57080 -0.00359 0.00000 -0.01203 -0.01230 -1.58309 D19 1.57080 -0.00481 0.00000 -0.03789 -0.03804 1.53276 D20 2.61799 0.00483 0.00000 0.05237 0.05191 2.66990 D21 -0.52360 0.00361 0.00000 0.02651 0.02617 -0.49743 D22 3.14159 -0.00109 0.00000 -0.02034 -0.02043 3.12116 D23 0.00000 -0.00032 0.00000 -0.00836 -0.00845 -0.00845 D24 0.00000 0.00013 0.00000 0.00552 0.00561 0.00561 D25 3.14159 0.00091 0.00000 0.01750 0.01759 -3.12400 D26 3.14159 0.00133 0.00000 0.02275 0.02283 -3.11876 D27 0.00000 0.00053 0.00000 0.00595 0.00587 0.00587 D28 0.00000 0.00133 0.00000 0.02286 0.02295 0.02295 D29 3.14159 0.00054 0.00000 0.00607 0.00599 -3.13561 Item Value Threshold Converged? Maximum Force 0.042960 0.000450 NO RMS Force 0.011104 0.000300 NO Maximum Displacement 0.738787 0.001800 NO RMS Displacement 0.179097 0.001200 NO Predicted change in Energy=-1.470547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060933 0.032905 -0.106424 2 6 0 0.072992 0.052693 1.440709 3 6 0 1.506375 0.022952 2.016608 4 6 0 2.596184 0.548579 1.478224 5 6 0 -2.220607 1.123414 -0.732753 6 6 0 -1.531543 0.017664 -0.511613 7 1 0 0.432690 -0.849542 -0.486557 8 1 0 0.393877 0.904028 -0.542390 9 1 0 -0.433925 0.931414 1.814336 10 1 0 -0.445861 -0.814971 1.823604 11 1 0 1.616066 -0.460079 2.968359 12 1 0 3.535155 0.475387 1.990492 13 1 0 2.583620 1.061995 0.543641 14 1 0 -3.259293 1.085211 -0.996412 15 1 0 -1.752304 2.085139 -0.652596 16 1 0 -2.016094 -0.935419 -0.602041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553044 0.000000 3 C 2.638905 1.545035 0.000000 4 C 3.136447 2.571733 1.324321 0.000000 5 C 2.499138 3.336312 4.760294 5.331072 0.000000 6 C 1.525485 2.527315 3.952325 4.612966 1.321513 7 H 1.080221 2.158185 2.860049 3.239725 3.315592 8 H 1.075069 2.181838 2.926161 3.009881 2.630569 9 H 2.153082 1.081070 2.151972 3.072637 3.117172 10 H 2.142911 1.081045 2.133212 3.351507 3.666336 11 H 3.536898 2.231082 1.072931 2.049030 5.561092 12 H 4.186251 3.530936 2.078780 1.072120 6.400375 13 H 2.911232 2.850732 2.099928 1.066395 4.971272 14 H 3.482662 4.255558 5.737446 6.379531 1.072308 15 H 2.714904 3.441579 4.690017 5.080429 1.072682 16 H 2.237397 3.084392 4.492615 5.272843 2.073091 6 7 8 9 10 6 C 0.000000 7 H 2.147297 0.000000 8 H 2.119865 1.754887 0.000000 9 H 2.729422 3.035941 2.498032 0.000000 10 H 2.706514 2.471819 3.042703 1.746450 0.000000 11 H 4.716554 3.672670 3.959784 2.733219 2.384944 12 H 5.669345 4.185272 4.057937 3.999074 4.188242 13 H 4.374786 3.056433 2.449366 3.276781 3.786695 14 H 2.088016 4.199281 3.685731 3.988316 4.413454 15 H 2.084003 3.662529 2.452195 3.025716 4.031004 16 H 1.073002 2.453010 3.032340 3.439071 2.892039 11 12 13 14 15 11 H 0.000000 12 H 2.348238 0.000000 13 H 3.021941 1.828361 0.000000 14 H 6.471202 7.447014 6.042511 0.000000 15 H 5.561957 6.126536 4.612813 1.840946 0.000000 16 H 5.115300 6.287128 5.143892 2.404999 3.032476 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 -0.442946 -0.270496 0.560815 2 6 0 0.462344 0.720810 -0.220023 3 6 0 1.985925 0.472650 -0.154823 4 6 0 2.603020 -0.694855 -0.055068 5 6 0 -2.693920 -0.316790 -0.523926 6 6 0 -1.907570 0.137466 0.436127 7 1 0 -0.148567 -0.264874 1.600136 8 1 0 -0.342834 -1.268435 0.173687 9 1 0 0.153541 0.718933 -1.256049 10 1 0 0.279999 1.709838 0.176503 11 1 0 2.603604 1.347495 -0.220391 12 1 0 3.674266 -0.734444 -0.037531 13 1 0 2.074941 -1.619711 -0.000555 14 1 0 -3.714772 0.002226 -0.600955 15 1 0 -2.324831 -1.016741 -1.248143 16 1 0 -2.296473 0.833000 1.154682 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8122574 1.5232747 1.4734792 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 214.2104481183 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) = -231.686678945 A.U. after 13 cycles Convg = 0.1682D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006714890 -0.003628861 0.003397874 2 6 0.012814170 -0.003260695 0.002690270 3 6 -0.000039431 0.005800488 -0.012899273 4 6 -0.013141561 -0.006362518 0.006852708 5 6 0.003962244 -0.010729012 0.001123200 6 6 0.002312023 0.009576604 0.000630388 7 1 0.002889750 -0.000542973 -0.001773743 8 1 0.005612040 0.003807015 -0.000626321 9 1 -0.002131947 0.001383130 0.002265372 10 1 -0.003041087 -0.000601770 0.002331679 11 1 -0.004042406 -0.001973786 0.002259144 12 1 0.002022416 0.001367713 -0.001645116 13 1 0.001471349 0.001910777 -0.004974456 14 1 -0.000566718 0.003036073 -0.000200321 15 1 -0.002206376 0.002753111 -0.001034780 16 1 0.000800424 -0.002535298 0.001603378 ------------------------------------------------------------------- Cartesian Forces: Max 0.013141561 RMS 0.004838429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016630884 RMS 0.003752776 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= 6.26D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00236 0.00237 0.00242 0.01233 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02688 0.03607 Eigenvalues --- 0.04239 0.05310 0.05412 0.08902 0.09829 Eigenvalues --- 0.12572 0.13181 0.15133 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16107 0.21217 0.21979 Eigenvalues --- 0.22023 0.26033 0.28268 0.28519 0.35356 Eigenvalues --- 0.36432 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39611 Eigenvalues --- 0.52130 0.545541000.000001000.000001000.00000 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=-3.78517957D-03. Quartic linear search produced a step of -0.09527. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.06369635 RMS(Int)= 0.00120937 Iteration 2 RMS(Cart)= 0.00173975 RMS(Int)= 0.00006210 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00006209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93483 -0.00365 -0.00235 -0.00413 -0.00648 2.92835 R2 2.88275 -0.00473 0.00261 -0.01910 -0.01649 2.86626 R3 2.04132 0.00239 -0.00184 0.00951 0.00767 2.04899 R4 2.03159 0.00571 -0.00091 0.01409 0.01318 2.04476 R5 2.91969 -0.01663 -0.00091 -0.04258 -0.04349 2.87620 R6 2.04293 0.00291 -0.00199 0.01096 0.00897 2.05190 R7 2.04288 0.00277 -0.00199 0.01067 0.00868 2.05156 R8 2.50260 -0.00926 0.00556 -0.02734 -0.02178 2.48082 R9 2.02755 0.00248 -0.00053 0.00644 0.00591 2.03346 R10 2.02601 0.00089 -0.00038 0.00279 0.00241 2.02843 R11 2.01519 0.00526 0.00065 0.00928 0.00993 2.02512 R12 2.49730 -0.00473 0.00607 -0.02214 -0.01608 2.48122 R13 2.02637 0.00049 -0.00042 0.00205 0.00163 2.02800 R14 2.02708 0.00143 -0.00048 0.00415 0.00367 2.03075 R15 2.02768 0.00176 -0.00054 0.00497 0.00443 2.03211 A1 1.92609 -0.00156 -0.00147 0.00113 -0.00033 1.92575 A2 1.89818 0.00049 0.00119 -0.00546 -0.00430 1.89387 A3 1.93604 -0.00132 -0.00242 -0.00462 -0.00712 1.92892 A4 1.91654 0.00069 -0.00056 0.00652 0.00596 1.92250 A5 1.88411 0.00295 0.00253 0.01780 0.02034 1.90446 A6 1.90278 -0.00123 0.00075 -0.01539 -0.01477 1.88801 A7 2.03877 -0.01253 -0.01221 -0.01603 -0.02818 2.01059 A8 1.89043 0.00360 0.00193 -0.00002 0.00190 1.89233 A9 1.87677 0.00462 0.00323 0.01762 0.02096 1.89773 A10 1.89847 0.00357 0.00116 -0.00137 -0.00022 1.89825 A11 1.87318 0.00401 0.00357 0.01198 0.01571 1.88890 A12 1.88065 -0.00286 0.00286 -0.01222 -0.00926 1.87139 A13 2.21966 -0.00569 -0.01193 0.00864 -0.00335 2.21631 A14 2.01990 -0.00161 0.00710 -0.02788 -0.02083 1.99907 A15 2.04336 0.00730 0.00486 0.01962 0.02443 2.06780 A16 2.09368 0.00287 0.00007 0.01352 0.01353 2.10720 A17 2.13848 -0.00004 -0.00420 0.00942 0.00516 2.14364 A18 2.05097 -0.00282 0.00414 -0.02274 -0.01867 2.03230 A19 2.11345 0.00185 -0.00182 0.01292 0.01110 2.12455 A20 2.10603 0.00249 -0.00111 0.01436 0.01324 2.11927 A21 2.06371 -0.00434 0.00292 -0.02728 -0.02436 2.03935 A22 2.13975 0.00488 -0.00432 0.02722 0.02290 2.16265 A23 2.05624 -0.00473 0.00364 -0.02786 -0.02423 2.03201 A24 2.08708 -0.00016 0.00070 0.00051 0.00121 2.08828 D1 3.10765 -0.00001 0.00323 0.01183 0.01504 3.12269 D2 -1.02580 -0.00139 -0.00204 -0.00165 -0.00365 -1.02946 D3 1.00214 -0.00047 0.00429 -0.00676 -0.00243 0.99971 D4 1.00428 -0.00021 0.00409 0.00656 0.01064 1.01492 D5 -3.12917 -0.00159 -0.00118 -0.00693 -0.00806 -3.13723 D6 -1.10123 -0.00067 0.00515 -0.01203 -0.00684 -1.10806 D7 -1.08823 0.00181 0.00391 0.03183 0.03565 -1.05258 D8 1.06150 0.00042 -0.00136 0.01834 0.01695 1.07846 D9 3.08945 0.00135 0.00497 0.01324 0.01818 3.10763 D10 1.58801 0.00030 -0.00164 0.07070 0.06911 1.65712 D11 -1.53691 0.00051 -0.00323 0.07967 0.07646 -1.46045 D12 -2.60285 0.00037 -0.00144 0.06880 0.06736 -2.53549 D13 0.55542 0.00057 -0.00303 0.07776 0.07470 0.63013 D14 -0.53043 0.00101 0.00065 0.06443 0.06508 -0.46535 D15 2.62784 0.00122 -0.00094 0.07340 0.07242 2.70027 D16 0.56249 -0.00153 -0.00371 -0.10589 -0.10949 0.45300 D17 -2.60484 -0.00117 -0.00125 -0.08763 -0.08897 -2.69381 D18 -1.58309 -0.00010 0.00117 -0.09300 -0.09175 -1.67484 D19 1.53276 0.00026 0.00362 -0.07473 -0.07123 1.46153 D20 2.66990 -0.00072 -0.00495 -0.08432 -0.08915 2.58075 D21 -0.49743 -0.00036 -0.00249 -0.06605 -0.06863 -0.56606 D22 3.12116 0.00010 0.00195 0.00796 0.01005 3.13121 D23 -0.00845 -0.00073 0.00081 -0.01241 -0.01146 -0.01992 D24 0.00561 -0.00014 -0.00053 -0.00991 -0.01059 -0.00498 D25 -3.12400 -0.00097 -0.00168 -0.03028 -0.03210 3.12708 D26 -3.11876 0.00018 -0.00218 0.00708 0.00492 -3.11384 D27 0.00587 -0.00007 -0.00056 -0.00230 -0.00288 0.00299 D28 0.02295 0.00043 -0.00219 0.01332 0.01115 0.03410 D29 -3.13561 0.00018 -0.00057 0.00394 0.00335 -3.13225 Item Value Threshold Converged? Maximum Force 0.016631 0.000450 NO RMS Force 0.003753 0.000300 NO Maximum Displacement 0.177558 0.001800 NO RMS Displacement 0.063342 0.001200 NO Predicted change in Energy=-2.119611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045349 0.074501 -0.072567 2 6 0 0.067196 0.030678 1.472337 3 6 0 1.487736 0.028956 2.018789 4 6 0 2.558679 0.515773 1.436110 5 6 0 -2.209874 1.119510 -0.757726 6 6 0 -1.501491 0.045399 -0.496074 7 1 0 0.479464 -0.782186 -0.480395 8 1 0 0.418939 0.971201 -0.461384 9 1 0 -0.462539 0.886648 1.879393 10 1 0 -0.436604 -0.860602 1.833464 11 1 0 1.592375 -0.422280 2.990046 12 1 0 3.515725 0.468700 1.919874 13 1 0 2.536669 0.968035 0.464820 14 1 0 -3.246025 1.059554 -1.030660 15 1 0 -1.775632 2.101509 -0.713785 16 1 0 -1.962869 -0.924027 -0.557053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549618 0.000000 3 C 2.593490 1.522021 0.000000 4 C 3.041675 2.538527 1.312793 0.000000 5 C 2.499332 3.368054 4.750859 5.283609 0.000000 6 C 1.516758 2.517069 3.906441 4.521014 1.313006 7 H 1.084280 2.154965 2.814336 3.111402 3.305435 8 H 1.082041 2.178894 2.860316 2.895925 2.649618 9 H 2.154943 1.085817 2.135097 3.076006 3.172034 10 H 2.158808 1.085637 2.128085 3.320244 3.712088 11 H 3.508352 2.198815 1.076060 2.056309 5.556980 12 H 4.099568 3.504926 2.077474 1.073397 6.354179 13 H 2.784601 2.827017 2.096890 1.071648 4.903798 14 H 3.483189 4.277968 5.724488 6.330501 1.073171 15 H 2.741132 3.530366 4.734132 5.091450 1.074625 16 H 2.215551 3.025069 4.410194 5.146855 2.068170 6 7 8 9 10 6 C 0.000000 7 H 2.146934 0.000000 8 H 2.132221 1.754534 0.000000 9 H 2.725796 3.039898 2.502676 0.000000 10 H 2.716904 2.489834 3.058395 1.748047 0.000000 11 H 4.684418 3.662249 3.902706 2.677596 2.376251 12 H 5.584661 4.067541 3.938651 4.000363 4.170781 13 H 4.252212 2.861607 2.311415 3.317060 3.749327 14 H 2.087509 4.192144 3.709966 4.030645 4.447814 15 H 2.085699 3.668191 2.481420 3.150344 4.129839 16 H 1.075349 2.447649 3.045333 3.386119 2.836913 11 12 13 14 15 11 H 0.000000 12 H 2.374529 0.000000 13 H 3.033387 1.823477 0.000000 14 H 6.463129 7.401083 5.973641 0.000000 15 H 5.606367 6.131939 4.611920 1.829791 0.000000 16 H 5.047120 6.171697 4.986979 2.409438 3.035373 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 -0.414607 -0.301004 0.503173 2 6 0 0.480063 0.763355 -0.180948 3 6 0 1.973330 0.470358 -0.151767 4 6 0 2.545423 -0.708126 -0.066268 5 6 0 -2.703567 -0.288422 -0.500403 6 6 0 -1.872345 0.112192 0.433708 7 1 0 -0.103133 -0.399468 1.537074 8 1 0 -0.295541 -1.262708 0.021757 9 1 0 0.164053 0.864003 -1.214876 10 1 0 0.312574 1.721575 0.301099 11 1 0 2.601084 1.342116 -0.213972 12 1 0 3.614892 -0.799812 -0.063208 13 1 0 1.988061 -1.620075 0.012008 14 1 0 -3.722859 0.046030 -0.530093 15 1 0 -2.394795 -0.972846 -1.269195 16 1 0 -2.214114 0.791055 1.194440 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8764225 1.5582972 1.4947029 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 215.4933964544 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) = -231.688912657 A.U. after 11 cycles Convg = 0.7430D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002589425 -0.001288962 0.000928120 2 6 0.004122244 0.000192350 -0.000001606 3 6 -0.006001101 -0.003308140 0.000589286 4 6 0.002950321 0.000029145 -0.001814638 5 6 -0.001728946 0.002251414 -0.001530012 6 6 0.004409227 -0.002922306 0.000684020 7 1 0.000496000 0.000781534 -0.000848922 8 1 0.001035627 0.000766512 0.001122027 9 1 -0.001161206 -0.000757425 0.000744475 10 1 -0.000954395 0.000826762 -0.000325577 11 1 -0.000617540 0.001016979 0.001074477 12 1 0.000563920 0.000803460 -0.000824027 13 1 0.000435126 0.000709924 -0.000815473 14 1 -0.000149890 0.000986706 0.000037930 15 1 -0.000931138 0.000735131 -0.000327385 16 1 0.000121175 -0.000823083 0.001307305 ------------------------------------------------------------------- Cartesian Forces: Max 0.006001101 RMS 0.001729438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005326913 RMS 0.001307271 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 1 2 3 Trust test= 1.05D+00 RLast= 2.99D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00201 0.00238 0.00241 0.01252 0.01275 Eigenvalues --- 0.02679 0.02682 0.02686 0.02722 0.03750 Eigenvalues --- 0.04207 0.05300 0.05421 0.08828 0.09640 Eigenvalues --- 0.12450 0.13033 0.15000 0.15998 0.16000 Eigenvalues --- 0.16000 0.16086 0.16222 0.21308 0.21986 Eigenvalues --- 0.22244 0.26427 0.28070 0.28608 0.32729 Eigenvalues --- 0.37006 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37363 0.37903 Eigenvalues --- 0.54117 0.655631000.000001000.000001000.00000 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=-1.55551443D-03. Quartic linear search produced a step of 0.35300. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.09564733 RMS(Int)= 0.00275281 Iteration 2 RMS(Cart)= 0.00424758 RMS(Int)= 0.00003336 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00003310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92835 -0.00140 -0.00229 -0.00203 -0.00431 2.92404 R2 2.86626 -0.00170 -0.00582 -0.00484 -0.01067 2.85559 R3 2.04899 -0.00006 0.00271 -0.00003 0.00268 2.05167 R4 2.04476 0.00068 0.00465 0.00037 0.00502 2.04979 R5 2.87620 -0.00313 -0.01535 -0.00317 -0.01852 2.85768 R6 2.05190 0.00025 0.00317 0.00065 0.00381 2.05571 R7 2.05156 -0.00034 0.00306 -0.00079 0.00228 2.05383 R8 2.48082 0.00533 -0.00769 0.00856 0.00087 2.48169 R9 2.03346 0.00048 0.00209 0.00069 0.00278 2.03624 R10 2.02843 0.00010 0.00085 0.00014 0.00099 2.02942 R11 2.02512 0.00103 0.00350 0.00068 0.00418 2.02931 R12 2.48122 0.00513 -0.00567 0.00706 0.00138 2.48260 R13 2.02800 0.00008 0.00058 0.00024 0.00081 2.02881 R14 2.03075 0.00028 0.00130 0.00049 0.00179 2.03253 R15 2.03211 0.00062 0.00157 0.00125 0.00281 2.03493 A1 1.92575 0.00060 -0.00012 0.00477 0.00466 1.93041 A2 1.89387 0.00024 -0.00152 0.00083 -0.00072 1.89315 A3 1.92892 -0.00118 -0.00251 -0.00586 -0.00844 1.92048 A4 1.92250 -0.00046 0.00210 -0.00211 0.00000 1.92250 A5 1.90446 0.00090 0.00718 0.00477 0.01197 1.91642 A6 1.88801 -0.00013 -0.00521 -0.00263 -0.00792 1.88009 A7 2.01059 -0.00301 -0.00995 0.00100 -0.00894 2.00165 A8 1.89233 0.00067 0.00067 0.00006 0.00068 1.89301 A9 1.89773 0.00082 0.00740 -0.00266 0.00480 1.90254 A10 1.89825 0.00138 -0.00008 0.00766 0.00751 1.90577 A11 1.88890 0.00129 0.00555 0.00301 0.00863 1.89752 A12 1.87139 -0.00108 -0.00327 -0.01003 -0.01332 1.85807 A13 2.21631 -0.00230 -0.00118 -0.00123 -0.00248 2.21383 A14 1.99907 0.00071 -0.00735 0.00070 -0.00672 1.99234 A15 2.06780 0.00159 0.00863 0.00042 0.00897 2.07677 A16 2.10720 0.00135 0.00478 0.00574 0.01048 2.11768 A17 2.14364 -0.00017 0.00182 0.00109 0.00287 2.14651 A18 2.03230 -0.00118 -0.00659 -0.00669 -0.01331 2.01899 A19 2.12455 0.00052 0.00392 0.00254 0.00646 2.13100 A20 2.11927 0.00096 0.00468 0.00424 0.00891 2.12818 A21 2.03935 -0.00148 -0.00860 -0.00675 -0.01536 2.02400 A22 2.16265 0.00138 0.00808 0.00522 0.01328 2.17593 A23 2.03201 -0.00153 -0.00855 -0.00658 -0.01515 2.01686 A24 2.08828 0.00015 0.00043 0.00117 0.00157 2.08985 D1 3.12269 -0.00046 0.00531 -0.05378 -0.04848 3.07421 D2 -1.02946 -0.00022 -0.00129 -0.04307 -0.04434 -1.07380 D3 0.99971 -0.00070 -0.00086 -0.05636 -0.05718 0.94253 D4 1.01492 -0.00041 0.00375 -0.05462 -0.05087 0.96404 D5 -3.13723 -0.00017 -0.00285 -0.04392 -0.04673 3.09922 D6 -1.10806 -0.00065 -0.00241 -0.05720 -0.05957 -1.16764 D7 -1.05258 0.00029 0.01258 -0.04851 -0.03598 -1.08856 D8 1.07846 0.00053 0.00598 -0.03780 -0.03185 1.04661 D9 3.10763 0.00006 0.00642 -0.05108 -0.04469 3.06294 D10 1.65712 0.00025 0.02440 0.10703 0.13148 1.78860 D11 -1.46045 0.00040 0.02699 0.11636 0.14335 -1.31710 D12 -2.53549 0.00064 0.02378 0.10975 0.13355 -2.40195 D13 0.63013 0.00078 0.02637 0.11907 0.14541 0.77554 D14 -0.46535 0.00075 0.02297 0.10818 0.13115 -0.33420 D15 2.70027 0.00090 0.02557 0.11750 0.14302 2.84328 D16 0.45300 -0.00055 -0.03865 -0.09836 -0.13699 0.31602 D17 -2.69381 -0.00086 -0.03141 -0.12463 -0.15602 -2.84983 D18 -1.67484 -0.00040 -0.03239 -0.10500 -0.13739 -1.81223 D19 1.46153 -0.00071 -0.02514 -0.13127 -0.15642 1.30511 D20 2.58075 -0.00056 -0.03147 -0.09885 -0.13033 2.45042 D21 -0.56606 -0.00087 -0.02423 -0.12512 -0.14937 -0.71543 D22 3.13121 -0.00040 0.00355 -0.02168 -0.01813 3.11308 D23 -0.01992 0.00002 -0.00405 -0.00313 -0.00718 -0.02709 D24 -0.00498 -0.00007 -0.00374 0.00551 0.00177 -0.00321 D25 3.12708 0.00035 -0.01133 0.02406 0.01272 3.13980 D26 -3.11384 0.00021 0.00174 0.00952 0.01129 -3.10255 D27 0.00299 0.00004 -0.00101 -0.00019 -0.00124 0.00175 D28 0.03410 0.00011 0.00394 0.00503 0.00901 0.04310 D29 -3.13225 -0.00006 0.00118 -0.00467 -0.00353 -3.13578 Item Value Threshold Converged? Maximum Force 0.005327 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.296428 0.001800 NO RMS Displacement 0.095671 0.001200 NO Predicted change in Energy=-1.125552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041864 0.165735 -0.038191 2 6 0 0.071030 0.026230 1.498701 3 6 0 1.486944 0.015997 2.029636 4 6 0 2.565003 0.431787 1.405505 5 6 0 -2.232785 1.097235 -0.812907 6 6 0 -1.484997 0.070913 -0.476188 7 1 0 0.541650 -0.625323 -0.499145 8 1 0 0.377404 1.113950 -0.357062 9 1 0 -0.478011 0.844186 1.960097 10 1 0 -0.424211 -0.890360 1.808257 11 1 0 1.577861 -0.358989 3.035715 12 1 0 3.528730 0.407295 1.878730 13 1 0 2.548584 0.815756 0.402770 14 1 0 -3.265471 0.985913 -1.084550 15 1 0 -1.845136 2.100243 -0.836396 16 1 0 -1.908332 -0.919200 -0.469786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547335 0.000000 3 C 2.575964 1.512220 0.000000 4 C 2.991789 2.528451 1.313252 0.000000 5 C 2.503599 3.434843 4.804739 5.327565 0.000000 6 C 1.511114 2.514638 3.887751 4.480346 1.313736 7 H 1.085698 2.153461 2.774817 2.973068 3.280722 8 H 1.084700 2.172753 2.851825 2.890947 2.649748 9 H 2.154919 1.087835 2.133491 3.120510 3.291324 10 H 2.161226 1.086842 2.126736 3.293278 3.753928 11 H 3.513935 2.186628 1.077531 2.063337 5.608342 12 H 4.059813 3.499331 2.084412 1.073923 6.396560 13 H 2.706916 2.821824 2.100806 1.073862 4.941517 14 H 3.487004 4.327403 5.764056 6.364107 1.073602 15 H 2.762470 3.664138 4.864256 5.221034 1.075570 16 H 2.201604 2.947313 4.318519 5.035138 2.070993 6 7 8 9 10 6 C 0.000000 7 H 2.143028 0.000000 8 H 2.137909 1.752779 0.000000 9 H 2.747263 3.040894 2.484699 0.000000 10 H 2.695924 2.515400 3.057523 1.742010 0.000000 11 H 4.679677 3.693224 3.888647 2.613656 2.407758 12 H 5.549437 3.955153 3.927974 4.031311 4.161083 13 H 4.194894 2.630199 2.319544 3.403874 3.704556 14 H 2.092227 4.175278 3.717011 4.130362 4.467828 15 H 2.092279 3.638570 2.478350 3.356648 4.237561 16 H 1.076836 2.467719 3.061208 3.325609 2.718994 11 12 13 14 15 11 H 0.000000 12 H 2.394096 0.000000 13 H 3.042158 1.818237 0.000000 14 H 6.499477 7.434849 6.003691 0.000000 15 H 5.723458 6.254312 4.742385 1.822269 0.000000 16 H 4.975531 6.069329 4.861638 2.418515 3.042275 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 -0.401240 -0.348811 0.391337 2 6 0 0.501279 0.788659 -0.143329 3 6 0 1.980972 0.476767 -0.136938 4 6 0 2.535029 -0.710965 -0.053599 5 6 0 -2.758046 -0.251670 -0.447732 6 6 0 -1.845690 0.093169 0.432378 7 1 0 -0.063481 -0.616257 1.387897 8 1 0 -0.303485 -1.227373 -0.237270 9 1 0 0.190399 1.026885 -1.158211 10 1 0 0.330916 1.683801 0.449057 11 1 0 2.614554 1.342960 -0.233676 12 1 0 3.601593 -0.832986 -0.082988 13 1 0 1.965670 -1.616013 0.045891 14 1 0 -3.765792 0.115253 -0.398364 15 1 0 -2.540344 -0.922421 -1.259858 16 1 0 -2.103857 0.763260 1.234815 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2546012 1.5571596 1.4789402 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 215.6802229002 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) = -231.690068889 A.U. after 11 cycles Convg = 0.9730D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478787 0.000444207 -0.000566807 2 6 -0.001029144 -0.000082280 -0.002082944 3 6 -0.003346689 -0.000777251 0.004544166 4 6 0.004317542 0.001050355 -0.003000302 5 6 -0.001717264 0.003464177 -0.001681409 6 6 0.001789698 -0.002877284 0.001415050 7 1 -0.000565969 0.000448097 -0.000428198 8 1 -0.000766816 -0.000305140 0.000998948 9 1 0.000452670 -0.000810630 0.000230298 10 1 0.000300510 0.000140224 -0.000626705 11 1 0.000688780 0.000958189 -0.000202446 12 1 -0.000345001 -0.000482308 0.000017135 13 1 -0.000422968 -0.000309108 0.000668431 14 1 0.000225942 -0.000545495 -0.000172597 15 1 0.000203402 -0.000540103 0.000338659 16 1 -0.000263481 0.000224348 0.000548721 ------------------------------------------------------------------- Cartesian Forces: Max 0.004544166 RMS 0.001487226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004095945 RMS 0.000785337 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= 1.03D+00 RLast= 5.13D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00128 0.00238 0.00265 0.01268 0.01402 Eigenvalues --- 0.02681 0.02683 0.02710 0.02806 0.03767 Eigenvalues --- 0.04176 0.05411 0.05477 0.08905 0.09656 Eigenvalues --- 0.12451 0.13010 0.15895 0.16000 0.16000 Eigenvalues --- 0.16031 0.16116 0.16512 0.21573 0.22072 Eigenvalues --- 0.22490 0.26430 0.28042 0.28626 0.34018 Eigenvalues --- 0.37180 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37274 0.37374 0.39393 Eigenvalues --- 0.54249 0.641901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.34344249D-04. Quartic linear search produced a step of 0.66084. Iteration 1 RMS(Cart)= 0.11353578 RMS(Int)= 0.01432362 Iteration 2 RMS(Cart)= 0.02340643 RMS(Int)= 0.00026728 Iteration 3 RMS(Cart)= 0.00042119 RMS(Int)= 0.00004193 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92404 -0.00038 -0.00285 -0.00027 -0.00312 2.92092 R2 2.85559 -0.00034 -0.00705 -0.00266 -0.00971 2.84588 R3 2.05167 -0.00045 0.00177 0.00009 0.00186 2.05353 R4 2.04979 -0.00086 0.00332 -0.00166 0.00166 2.05145 R5 2.85768 0.00154 -0.01224 0.00545 -0.00679 2.85089 R6 2.05571 -0.00074 0.00252 -0.00115 0.00136 2.05707 R7 2.05383 -0.00043 0.00150 0.00069 0.00220 2.05603 R8 2.48169 0.00410 0.00057 0.00173 0.00230 2.48399 R9 2.03624 -0.00046 0.00184 -0.00124 0.00060 2.03684 R10 2.02942 -0.00029 0.00066 -0.00074 -0.00009 2.02933 R11 2.02931 -0.00073 0.00276 -0.00252 0.00024 2.02955 R12 2.48260 0.00298 0.00091 -0.00028 0.00064 2.48324 R13 2.02881 -0.00012 0.00054 -0.00017 0.00037 2.02918 R14 2.03253 -0.00044 0.00118 -0.00130 -0.00012 2.03241 R15 2.03493 -0.00010 0.00186 -0.00022 0.00164 2.03657 A1 1.93041 0.00018 0.00308 -0.00139 0.00169 1.93210 A2 1.89315 0.00038 -0.00048 0.00485 0.00436 1.89751 A3 1.92048 -0.00038 -0.00558 -0.00137 -0.00697 1.91351 A4 1.92250 -0.00043 0.00000 -0.00252 -0.00252 1.91997 A5 1.91642 0.00002 0.00791 -0.00404 0.00388 1.92030 A6 1.88009 0.00023 -0.00524 0.00472 -0.00054 1.87955 A7 2.00165 0.00144 -0.00591 0.01440 0.00848 2.01013 A8 1.89301 -0.00029 0.00045 -0.00224 -0.00176 1.89124 A9 1.90254 -0.00043 0.00318 -0.00028 0.00286 1.90540 A10 1.90577 -0.00063 0.00497 -0.00958 -0.00461 1.90115 A11 1.89752 -0.00038 0.00570 -0.00315 0.00250 1.90002 A12 1.85807 0.00021 -0.00880 -0.00008 -0.00889 1.84918 A13 2.21383 -0.00057 -0.00164 0.00374 0.00193 2.21576 A14 1.99234 0.00113 -0.00444 0.00315 -0.00146 1.99088 A15 2.07677 -0.00056 0.00593 -0.00600 -0.00025 2.07652 A16 2.11768 -0.00017 0.00693 -0.00291 0.00395 2.12163 A17 2.14651 -0.00036 0.00190 -0.00062 0.00121 2.14772 A18 2.01899 0.00053 -0.00880 0.00356 -0.00530 2.01369 A19 2.13100 -0.00040 0.00427 -0.00262 0.00164 2.13264 A20 2.12818 -0.00027 0.00589 -0.00245 0.00344 2.13162 A21 2.02400 0.00067 -0.01015 0.00505 -0.00511 2.01889 A22 2.17593 -0.00035 0.00878 0.00025 0.00898 2.18490 A23 2.01686 0.00032 -0.01001 0.00113 -0.00893 2.00792 A24 2.08985 0.00004 0.00104 -0.00065 0.00033 2.09019 D1 3.07421 0.00002 -0.03204 0.01893 -0.01309 3.06112 D2 -1.07380 -0.00003 -0.02930 0.01469 -0.01460 -1.08839 D3 0.94253 -0.00017 -0.03779 0.01323 -0.02456 0.91798 D4 0.96404 0.00019 -0.03362 0.01979 -0.01381 0.95023 D5 3.09922 0.00014 -0.03088 0.01556 -0.01532 3.08390 D6 -1.16764 0.00000 -0.03937 0.01409 -0.02528 -1.19292 D7 -1.08856 -0.00010 -0.02378 0.01204 -0.01175 -1.10031 D8 1.04661 -0.00014 -0.02105 0.00780 -0.01326 1.03336 D9 3.06294 -0.00029 -0.02953 0.00634 -0.02322 3.03972 D10 1.78860 0.00028 0.08689 0.09599 0.18289 1.97149 D11 -1.31710 0.00009 0.09473 0.07233 0.16707 -1.15003 D12 -2.40195 0.00060 0.08825 0.09953 0.18778 -2.21417 D13 0.77554 0.00040 0.09610 0.07586 0.17196 0.94750 D14 -0.33420 0.00063 0.08667 0.10130 0.18795 -0.14625 D15 2.84328 0.00044 0.09451 0.07763 0.17213 3.01541 D16 0.31602 -0.00072 -0.09053 -0.17265 -0.26321 0.05281 D17 -2.84983 -0.00044 -0.10310 -0.12878 -0.23188 -3.08171 D18 -1.81223 -0.00087 -0.09079 -0.17250 -0.26330 -2.07553 D19 1.30511 -0.00059 -0.10337 -0.12863 -0.23197 1.07313 D20 2.45042 -0.00056 -0.08613 -0.16545 -0.25160 2.19882 D21 -0.71543 -0.00028 -0.09871 -0.12158 -0.22027 -0.93570 D22 3.11308 0.00049 -0.01198 0.04413 0.03212 -3.13798 D23 -0.02709 0.00017 -0.00474 0.01678 0.01201 -0.01508 D24 -0.00321 0.00018 0.00117 -0.00176 -0.00056 -0.00377 D25 3.13980 -0.00014 0.00841 -0.02910 -0.02067 3.11913 D26 -3.10255 -0.00036 0.00746 -0.02647 -0.01901 -3.12156 D27 0.00175 -0.00015 -0.00082 -0.00184 -0.00266 -0.00091 D28 0.04310 -0.00028 0.00595 -0.01954 -0.01359 0.02951 D29 -3.13578 -0.00007 -0.00233 0.00509 0.00276 -3.13303 Item Value Threshold Converged? Maximum Force 0.004096 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.469824 0.001800 NO RMS Displacement 0.130040 0.001200 NO Predicted change in Energy=-9.324353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052878 0.278367 0.001059 2 6 0 0.082075 0.007647 1.516853 3 6 0 1.492156 0.043139 2.051984 4 6 0 2.585123 0.330582 1.380691 5 6 0 -2.260036 1.075641 -0.875433 6 6 0 -1.481263 0.108707 -0.444921 7 1 0 0.589014 -0.415086 -0.535571 8 1 0 0.289135 1.284288 -0.221725 9 1 0 -0.516983 0.742909 2.051153 10 1 0 -0.357393 -0.960586 1.747390 11 1 0 1.571817 -0.205127 3.097821 12 1 0 3.550728 0.326710 1.850587 13 1 0 2.584004 0.567136 0.333075 14 1 0 -3.279494 0.903007 -1.165165 15 1 0 -1.914566 2.089901 -0.968403 16 1 0 -1.865039 -0.895865 -0.374208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545682 0.000000 3 C 2.578519 1.508627 0.000000 4 C 2.977441 2.527465 1.314471 0.000000 5 C 2.505081 3.514132 4.869782 5.396366 0.000000 6 C 1.505977 2.510537 3.883305 4.462911 1.314073 7 H 1.086681 2.155954 2.778683 2.865751 3.233397 8 H 1.085579 2.166873 2.856128 2.957846 2.639912 9 H 2.152691 1.088557 2.127515 3.200405 3.422550 10 H 2.162731 1.088005 2.126282 3.234190 3.826940 11 H 3.530344 2.182673 1.077847 2.064536 5.666587 12 H 4.050810 3.499248 2.087747 1.073877 6.461970 13 H 2.673344 2.823829 2.102702 1.073991 5.018345 14 H 3.487306 4.392611 5.818769 6.418939 1.073798 15 H 2.772615 3.807736 4.991767 5.372210 1.075508 16 H 2.191706 2.860716 4.247222 4.938398 2.072217 6 7 8 9 10 6 C 0.000000 7 H 2.137434 0.000000 8 H 2.136846 1.753938 0.000000 9 H 2.749988 3.042257 2.471617 0.000000 10 H 2.685647 2.530844 3.055302 1.737711 0.000000 11 H 4.687302 3.769817 3.857851 2.521383 2.473101 12 H 5.535144 3.875018 3.981133 4.093863 4.115967 13 H 4.164352 2.387319 2.467496 3.549480 3.603614 14 H 2.093633 4.135107 3.710871 4.242853 4.527100 15 H 2.094496 3.567943 2.462283 3.589616 4.371018 16 H 1.077706 2.505906 3.068677 3.222610 2.603529 11 12 13 14 15 11 H 0.000000 12 H 2.398860 0.000000 13 H 3.043802 1.815269 0.000000 14 H 6.552574 7.488579 6.061200 0.000000 15 H 5.827194 6.397264 4.924408 1.819467 0.000000 16 H 4.933972 5.981215 4.736518 2.421206 3.044720 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 -0.402803 -0.378738 0.259713 2 6 0 0.526000 0.807233 -0.086593 3 6 0 1.995148 0.471978 -0.158458 4 6 0 2.543015 -0.714094 -0.013863 5 6 0 -2.818581 -0.228747 -0.386004 6 6 0 -1.826269 0.087657 0.415240 7 1 0 -0.057539 -0.833720 1.184192 8 1 0 -0.341123 -1.130469 -0.521041 9 1 0 0.211166 1.221485 -1.042747 10 1 0 0.381394 1.599694 0.644741 11 1 0 2.631497 1.322070 -0.343283 12 1 0 3.605733 -0.854068 -0.079052 13 1 0 1.973708 -1.601190 0.192065 14 1 0 -3.813948 0.146597 -0.239707 15 1 0 -2.687781 -0.887511 -1.226027 16 1 0 -2.002171 0.745379 1.250650 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7136217 1.5414904 1.4526644 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 215.5139031349 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) = -231.690796534 A.U. after 12 cycles Convg = 0.3967D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003115250 0.001527956 0.000673606 2 6 -0.003643339 0.001710751 -0.000922430 3 6 -0.000414516 -0.001830222 0.003119027 4 6 0.003497944 -0.000336316 -0.003094680 5 6 -0.001711488 0.003417445 -0.001898421 6 6 -0.000240896 -0.003566550 0.000295114 7 1 -0.001380028 -0.000039313 -0.000296303 8 1 -0.000316963 -0.000935127 0.000505559 9 1 0.000823900 -0.000557651 -0.000365329 10 1 0.001122479 -0.000260431 -0.000524163 11 1 0.000425867 0.001202743 -0.000385367 12 1 -0.000712301 0.000021838 0.000843556 13 1 -0.000983148 0.000660530 0.001004477 14 1 0.000352813 -0.001010188 0.000258355 15 1 0.000650860 -0.000653382 0.000809131 16 1 -0.000586434 0.000647916 -0.000022133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003643339 RMS 0.001518201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002216206 RMS 0.000746625 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= 7.80D-01 RLast= 7.45D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00163 0.00243 0.00320 0.01272 0.01457 Eigenvalues --- 0.02682 0.02683 0.02704 0.02949 0.03744 Eigenvalues --- 0.04170 0.05402 0.05487 0.08925 0.09741 Eigenvalues --- 0.12434 0.13068 0.15979 0.16000 0.16003 Eigenvalues --- 0.16052 0.16183 0.16355 0.21673 0.22109 Eigenvalues --- 0.22233 0.26497 0.28275 0.28615 0.33908 Eigenvalues --- 0.37177 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37352 0.38997 Eigenvalues --- 0.54236 0.610651000.000001000.000001000.00000 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=-3.17370785D-04. Quartic linear search produced a step of -0.00303. Iteration 1 RMS(Cart)= 0.04153664 RMS(Int)= 0.00060780 Iteration 2 RMS(Cart)= 0.00090505 RMS(Int)= 0.00003971 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00003971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92092 -0.00042 0.00001 -0.00172 -0.00171 2.91920 R2 2.84588 0.00175 0.00003 0.00437 0.00440 2.85029 R3 2.05353 -0.00064 -0.00001 -0.00102 -0.00103 2.05250 R4 2.05145 -0.00107 -0.00001 -0.00199 -0.00200 2.04945 R5 2.85089 0.00222 0.00002 0.00513 0.00515 2.85605 R6 2.05707 -0.00101 0.00000 -0.00203 -0.00204 2.05504 R7 2.05603 -0.00033 -0.00001 -0.00004 -0.00005 2.05598 R8 2.48399 0.00221 -0.00001 0.00228 0.00227 2.48626 R9 2.03684 -0.00062 0.00000 -0.00132 -0.00132 2.03551 R10 2.02933 -0.00027 0.00000 -0.00060 -0.00060 2.02873 R11 2.02955 -0.00083 0.00000 -0.00179 -0.00180 2.02775 R12 2.48324 0.00198 0.00000 0.00206 0.00206 2.48529 R13 2.02918 -0.00024 0.00000 -0.00052 -0.00052 2.02866 R14 2.03241 -0.00048 0.00000 -0.00112 -0.00112 2.03130 R15 2.03657 -0.00040 0.00000 -0.00074 -0.00074 2.03583 A1 1.93210 0.00057 -0.00001 0.00177 0.00177 1.93387 A2 1.89751 0.00052 -0.00001 0.00523 0.00522 1.90274 A3 1.91351 -0.00043 0.00002 -0.00181 -0.00179 1.91172 A4 1.91997 -0.00092 0.00001 -0.00778 -0.00778 1.91220 A5 1.92030 -0.00003 -0.00001 0.00002 0.00001 1.92032 A6 1.87955 0.00028 0.00000 0.00263 0.00263 1.88218 A7 2.01013 0.00071 -0.00003 0.00307 0.00304 2.01318 A8 1.89124 0.00004 0.00001 0.00307 0.00308 1.89433 A9 1.90540 -0.00031 -0.00001 -0.00200 -0.00201 1.90339 A10 1.90115 -0.00045 0.00001 -0.00259 -0.00258 1.89857 A11 1.90002 -0.00047 -0.00001 -0.00536 -0.00537 1.89465 A12 1.84918 0.00048 0.00003 0.00400 0.00402 1.85320 A13 2.21576 -0.00037 -0.00001 -0.00031 -0.00042 2.21534 A14 1.99088 0.00078 0.00000 0.00256 0.00246 1.99334 A15 2.07652 -0.00042 0.00000 -0.00209 -0.00220 2.07433 A16 2.12163 -0.00080 -0.00001 -0.00414 -0.00431 2.11733 A17 2.14772 -0.00048 0.00000 -0.00194 -0.00210 2.14563 A18 2.01369 0.00129 0.00002 0.00658 0.00645 2.02014 A19 2.13264 -0.00075 0.00000 -0.00381 -0.00383 2.12881 A20 2.13162 -0.00068 -0.00001 -0.00333 -0.00335 2.12826 A21 2.01889 0.00143 0.00002 0.00721 0.00722 2.02611 A22 2.18490 -0.00131 -0.00003 -0.00379 -0.00382 2.18108 A23 2.00792 0.00140 0.00003 0.00545 0.00548 2.01340 A24 2.09019 -0.00009 0.00000 -0.00165 -0.00165 2.08853 D1 3.06112 -0.00008 0.00004 0.04917 0.04921 3.11033 D2 -1.08839 -0.00015 0.00004 0.05027 0.05032 -1.03808 D3 0.91798 0.00028 0.00007 0.05560 0.05568 0.97365 D4 0.95023 0.00037 0.00004 0.05432 0.05436 1.00459 D5 3.08390 0.00030 0.00005 0.05542 0.05547 3.13937 D6 -1.19292 0.00072 0.00008 0.06075 0.06083 -1.13209 D7 -1.10031 -0.00003 0.00004 0.04916 0.04919 -1.05113 D8 1.03336 -0.00010 0.00004 0.05025 0.05030 1.08365 D9 3.03972 0.00033 0.00007 0.05559 0.05565 3.09538 D10 1.97149 -0.00016 -0.00055 0.04494 0.04439 2.01588 D11 -1.15003 -0.00017 -0.00051 0.04464 0.04414 -1.10589 D12 -2.21417 0.00026 -0.00057 0.04755 0.04698 -2.16719 D13 0.94750 0.00025 -0.00052 0.04725 0.04673 0.99422 D14 -0.14625 0.00003 -0.00057 0.04603 0.04546 -0.10078 D15 3.01541 0.00002 -0.00052 0.04573 0.04521 3.06063 D16 0.05281 0.00030 0.00080 -0.02570 -0.02489 0.02792 D17 -3.08171 -0.00012 0.00070 -0.05366 -0.05297 -3.13468 D18 -2.07553 0.00010 0.00080 -0.02987 -0.02905 -2.10459 D19 1.07313 -0.00032 0.00070 -0.05783 -0.05713 1.01600 D20 2.19882 0.00002 0.00076 -0.03033 -0.02956 2.16926 D21 -0.93570 -0.00040 0.00067 -0.05829 -0.05764 -0.99334 D22 -3.13798 -0.00047 -0.00010 -0.02151 -0.02158 3.12362 D23 -0.01508 0.00060 -0.00004 0.01226 0.01224 -0.00284 D24 -0.00377 -0.00003 0.00000 0.00769 0.00767 0.00390 D25 3.11913 0.00104 0.00006 0.04146 0.04150 -3.12256 D26 -3.12156 -0.00005 0.00006 -0.00218 -0.00213 -3.12369 D27 -0.00091 -0.00003 0.00001 -0.00180 -0.00179 -0.00270 D28 0.02951 -0.00039 0.00004 -0.01291 -0.01287 0.01664 D29 -3.13303 -0.00037 -0.00001 -0.01253 -0.01254 3.13762 Item Value Threshold Converged? Maximum Force 0.002216 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.123197 0.001800 NO RMS Displacement 0.041336 0.001200 NO Predicted change in Energy=-1.670705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060391 0.257364 0.003293 2 6 0 0.086488 -0.028771 1.514215 3 6 0 1.497111 0.042370 2.052057 4 6 0 2.585484 0.347053 1.378553 5 6 0 -2.245857 1.096217 -0.890235 6 6 0 -1.497864 0.116662 -0.431293 7 1 0 0.557388 -0.442993 -0.551274 8 1 0 0.296570 1.258450 -0.212562 9 1 0 -0.532985 0.677716 2.061700 10 1 0 -0.316802 -1.016014 1.729636 11 1 0 1.579250 -0.166699 3.105524 12 1 0 3.545387 0.386568 1.857667 13 1 0 2.576877 0.583416 0.331903 14 1 0 -3.270830 0.945024 -1.171347 15 1 0 -1.866793 2.095542 -1.004716 16 1 0 -1.916630 -0.870534 -0.327934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544776 0.000000 3 C 2.582532 1.511354 0.000000 4 C 2.983293 2.530737 1.315674 0.000000 5 C 2.505659 3.533669 4.876216 5.389852 0.000000 6 C 1.508307 2.513230 3.891327 4.472399 1.315161 7 H 1.086138 2.158604 2.809981 2.908879 3.215936 8 H 1.084521 2.163986 2.837014 2.932817 2.636190 9 H 2.153388 1.087479 2.127216 3.209498 3.438458 10 H 2.160440 1.087979 2.124714 3.225597 3.878981 11 H 3.534415 2.186235 1.077148 2.063705 5.673842 12 H 4.056726 3.500635 2.086072 1.073557 6.449269 13 H 2.677588 2.823946 2.101799 1.073041 5.001535 14 H 3.487058 4.408186 5.825665 6.415292 1.073523 15 H 2.767322 3.830540 4.987507 5.344152 1.074917 16 H 2.197155 2.848607 4.260444 4.966251 2.071879 6 7 8 9 10 6 C 0.000000 7 H 2.133464 0.000000 8 H 2.138111 1.754326 0.000000 9 H 2.731444 3.045084 2.489515 0.000000 10 H 2.710623 2.509006 3.053121 1.739461 0.000000 11 H 4.696594 3.806929 3.832233 2.502827 2.491870 12 H 5.544959 3.926742 3.949789 4.093839 4.110977 13 H 4.171792 2.431430 2.439654 3.559822 3.589598 14 H 2.092193 4.119020 3.707270 4.244978 4.581228 15 H 2.093057 3.539268 2.451198 3.632105 4.422775 16 H 1.077314 2.520603 3.073132 3.165739 2.610404 11 12 13 14 15 11 H 0.000000 12 H 2.393522 0.000000 13 H 3.041530 1.817887 0.000000 14 H 6.561312 7.479813 6.048653 0.000000 15 H 5.821256 6.356534 4.880500 1.822849 0.000000 16 H 4.950272 6.015878 4.768749 2.416910 3.042717 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 -0.406236 -0.353456 0.289212 2 6 0 0.533923 0.813883 -0.084626 3 6 0 2.000340 0.459726 -0.176184 4 6 0 2.539210 -0.727703 -0.001175 5 6 0 -2.816843 -0.266239 -0.388798 6 6 0 -1.834009 0.121284 0.394472 7 1 0 -0.090790 -0.771122 1.240917 8 1 0 -0.328924 -1.135077 -0.458638 9 1 0 0.212674 1.224487 -1.038992 10 1 0 0.415549 1.612761 0.644400 11 1 0 2.639753 1.288189 -0.431232 12 1 0 3.596730 -0.881190 -0.104216 13 1 0 1.962567 -1.600671 0.237211 14 1 0 -3.814227 0.115874 -0.280787 15 1 0 -2.668045 -0.983455 -1.175505 16 1 0 -2.023598 0.845227 1.169435 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5771875 1.5402492 1.4490342 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 215.3429398985 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) = -231.690930535 A.U. after 10 cycles Convg = 0.9004D-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 0.001456331 0.000590904 0.000530390 2 6 -0.001661285 -0.000304061 -0.000292185 3 6 -0.000251727 0.001170490 0.001308518 4 6 0.001086509 0.001189036 -0.000931183 5 6 -0.000792442 0.001583548 -0.000330529 6 6 -0.000277351 -0.001283278 0.000512851 7 1 -0.000112778 -0.000067515 0.000144466 8 1 -0.000383951 -0.000344417 -0.000075730 9 1 0.000479403 -0.000100081 -0.000256321 10 1 0.000311605 -0.000044561 -0.000263214 11 1 0.000174497 -0.000654741 -0.000322402 12 1 -0.000159224 -0.000527215 0.000201912 13 1 -0.000331503 -0.000681924 0.000035362 14 1 0.000163927 -0.000406759 -0.000048035 15 1 0.000292732 -0.000284535 0.000074231 16 1 0.000005256 0.000165108 -0.000288131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661285 RMS 0.000649871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000961742 RMS 0.000335065 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 5 6 Trust test= 8.02D-01 RLast= 2.31D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00182 0.00247 0.00320 0.01267 0.01620 Eigenvalues --- 0.02666 0.02682 0.02683 0.03589 0.04013 Eigenvalues --- 0.04200 0.05311 0.05401 0.08812 0.09744 Eigenvalues --- 0.12659 0.13062 0.14126 0.15994 0.16000 Eigenvalues --- 0.16013 0.16062 0.16220 0.21148 0.21924 Eigenvalues --- 0.22145 0.26116 0.27770 0.28439 0.34213 Eigenvalues --- 0.36763 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37247 0.37343 0.38770 Eigenvalues --- 0.54261 0.589381000.000001000.000001000.00000 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=-7.33696239D-05. Quartic linear search produced a step of -0.13343. Iteration 1 RMS(Cart)= 0.00774893 RMS(Int)= 0.00004960 Iteration 2 RMS(Cart)= 0.00006334 RMS(Int)= 0.00001074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91920 -0.00055 0.00023 -0.00206 -0.00183 2.91737 R2 2.85029 0.00062 -0.00059 0.00410 0.00351 2.85380 R3 2.05250 -0.00009 0.00014 -0.00071 -0.00058 2.05193 R4 2.04945 -0.00043 0.00027 -0.00185 -0.00158 2.04786 R5 2.85605 0.00061 -0.00069 0.00428 0.00359 2.85964 R6 2.05504 -0.00047 0.00027 -0.00187 -0.00160 2.05344 R7 2.05598 -0.00013 0.00001 -0.00048 -0.00047 2.05551 R8 2.48626 0.00084 -0.00030 0.00232 0.00202 2.48828 R9 2.03551 -0.00017 0.00018 -0.00090 -0.00073 2.03479 R10 2.02873 -0.00007 0.00008 -0.00036 -0.00028 2.02845 R11 2.02775 -0.00018 0.00024 -0.00111 -0.00087 2.02688 R12 2.48529 0.00096 -0.00027 0.00249 0.00221 2.48751 R13 2.02866 -0.00009 0.00007 -0.00040 -0.00034 2.02833 R14 2.03130 -0.00017 0.00015 -0.00076 -0.00061 2.03069 R15 2.03583 -0.00018 0.00010 -0.00076 -0.00066 2.03517 A1 1.93387 0.00026 -0.00024 0.00181 0.00158 1.93545 A2 1.90274 -0.00014 -0.00070 0.00103 0.00033 1.90307 A3 1.91172 0.00011 0.00024 0.00097 0.00121 1.91293 A4 1.91220 -0.00005 0.00104 -0.00322 -0.00219 1.91001 A5 1.92032 -0.00028 0.00000 -0.00222 -0.00222 1.91809 A6 1.88218 0.00010 -0.00035 0.00165 0.00130 1.88348 A7 2.01318 -0.00066 -0.00041 -0.00223 -0.00264 2.01054 A8 1.89433 0.00020 -0.00041 0.00251 0.00210 1.89643 A9 1.90339 0.00010 0.00027 -0.00175 -0.00149 1.90189 A10 1.89857 0.00013 0.00034 0.00028 0.00063 1.89920 A11 1.89465 0.00016 0.00072 -0.00273 -0.00202 1.89263 A12 1.85320 0.00012 -0.00054 0.00453 0.00399 1.85720 A13 2.21534 -0.00053 0.00006 -0.00175 -0.00174 2.21360 A14 1.99334 0.00036 -0.00033 0.00233 0.00196 1.99530 A15 2.07433 0.00018 0.00029 -0.00029 -0.00004 2.07429 A16 2.11733 -0.00022 0.00057 -0.00285 -0.00229 2.11504 A17 2.14563 -0.00031 0.00028 -0.00221 -0.00194 2.14369 A18 2.02014 0.00054 -0.00086 0.00520 0.00432 2.02446 A19 2.12881 -0.00028 0.00051 -0.00286 -0.00234 2.12647 A20 2.12826 -0.00024 0.00045 -0.00255 -0.00210 2.12616 A21 2.02611 0.00052 -0.00096 0.00540 0.00444 2.03055 A22 2.18108 -0.00053 0.00051 -0.00380 -0.00329 2.17779 A23 2.01340 0.00042 -0.00073 0.00425 0.00352 2.01692 A24 2.08853 0.00011 0.00022 -0.00035 -0.00014 2.08839 D1 3.11033 0.00002 -0.00657 0.00546 -0.00110 3.10923 D2 -1.03808 -0.00011 -0.00671 0.00621 -0.00050 -1.03858 D3 0.97365 0.00019 -0.00743 0.01200 0.00457 0.97822 D4 1.00459 0.00001 -0.00725 0.00766 0.00041 1.00500 D5 3.13937 -0.00012 -0.00740 0.00841 0.00101 3.14038 D6 -1.13209 0.00018 -0.00812 0.01420 0.00608 -1.12601 D7 -1.05113 -0.00009 -0.00656 0.00451 -0.00205 -1.05318 D8 1.08365 -0.00022 -0.00671 0.00526 -0.00145 1.08220 D9 3.09538 0.00008 -0.00743 0.01104 0.00362 3.09899 D10 2.01588 0.00007 -0.00592 -0.00039 -0.00631 2.00957 D11 -1.10589 -0.00007 -0.00589 -0.00663 -0.01252 -1.11841 D12 -2.16719 0.00003 -0.00627 -0.00005 -0.00632 -2.17351 D13 0.99422 -0.00011 -0.00623 -0.00629 -0.01253 0.98169 D14 -0.10078 -0.00005 -0.00607 -0.00132 -0.00739 -0.10817 D15 3.06063 -0.00018 -0.00603 -0.00756 -0.01359 3.04703 D16 0.02792 -0.00025 0.00332 -0.01366 -0.01035 0.01757 D17 -3.13468 0.00025 0.00707 0.00335 0.01042 -3.12425 D18 -2.10459 -0.00016 0.00388 -0.01560 -0.01173 -2.11632 D19 1.01600 0.00035 0.00762 0.00141 0.00904 1.02504 D20 2.16926 -0.00045 0.00394 -0.01965 -0.01570 2.15356 D21 -0.99334 0.00005 0.00769 -0.00263 0.00507 -0.98827 D22 3.12362 0.00065 0.00288 0.01611 0.01898 -3.14058 D23 -0.00284 -0.00025 -0.00163 0.00399 0.00235 -0.00048 D24 0.00390 0.00012 -0.00102 -0.00163 -0.00264 0.00125 D25 -3.12256 -0.00078 -0.00554 -0.01375 -0.01928 3.14135 D26 -3.12369 -0.00023 0.00028 -0.00714 -0.00685 -3.13054 D27 -0.00270 -0.00008 0.00024 -0.00061 -0.00037 -0.00308 D28 0.01664 -0.00001 0.00172 -0.00502 -0.00330 0.01334 D29 3.13762 0.00014 0.00167 0.00151 0.00318 3.14080 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.027779 0.001800 NO RMS Displacement 0.007759 0.001200 NO Predicted change in Energy=-4.002651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060462 0.259659 0.007313 2 6 0 0.084034 -0.023780 1.517984 3 6 0 1.496592 0.052096 2.055442 4 6 0 2.584816 0.348357 1.375881 5 6 0 -2.246253 1.096104 -0.889227 6 6 0 -1.497703 0.114191 -0.432881 7 1 0 0.559233 -0.440144 -0.545217 8 1 0 0.292335 1.260974 -0.210108 9 1 0 -0.537284 0.680328 2.064765 10 1 0 -0.312619 -1.013840 1.731522 11 1 0 1.583356 -0.164414 3.106639 12 1 0 3.546834 0.375293 1.851276 13 1 0 2.572105 0.574162 0.327416 14 1 0 -3.267730 0.941209 -1.180196 15 1 0 -1.867390 2.096351 -0.992788 16 1 0 -1.913464 -0.875177 -0.342634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543808 0.000000 3 C 2.581149 1.513255 0.000000 4 C 2.979655 2.532310 1.316740 0.000000 5 C 2.506214 3.532568 4.875440 5.387863 0.000000 6 C 1.510164 2.515314 3.893766 4.471400 1.316333 7 H 1.085833 2.157770 2.807911 2.900920 3.217010 8 H 1.083683 2.163396 2.836254 2.933207 2.633023 9 H 2.153469 1.086633 2.128712 3.214385 3.437952 10 H 2.158305 1.087728 2.124709 3.221365 3.880609 11 H 3.533808 2.188966 1.076764 2.064311 5.676421 12 H 4.052919 3.501618 2.085577 1.073408 6.449014 13 H 2.670540 2.822319 2.101275 1.072581 4.996920 14 H 3.487300 4.409728 5.827404 6.413837 1.073346 15 H 2.763807 3.821908 4.978660 5.337435 1.074595 16 H 2.200893 2.859506 4.270724 4.968386 2.072550 6 7 8 9 10 6 C 0.000000 7 H 2.133282 0.000000 8 H 2.137516 1.754233 0.000000 9 H 2.735169 3.044636 2.490073 0.000000 10 H 2.713212 2.504554 3.051340 1.741186 0.000000 11 H 4.700931 3.802750 3.833964 2.509224 2.491424 12 H 5.543727 3.915849 3.952910 4.101054 4.103585 13 H 4.165689 2.417014 2.440900 3.563418 3.579790 14 H 2.091754 4.117886 3.703698 4.248902 4.586175 15 H 2.092635 3.538732 2.444351 3.622558 4.417291 16 H 1.076964 2.518834 3.073475 3.179471 2.623748 11 12 13 14 15 11 H 0.000000 12 H 2.392168 0.000000 13 H 3.040922 1.819834 0.000000 14 H 6.567526 7.479864 6.042457 0.000000 15 H 5.815841 6.353311 4.875357 1.824946 0.000000 16 H 4.962904 6.015960 4.761290 2.415534 3.042170 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 -0.404509 -0.353421 0.284883 2 6 0 0.533231 0.816276 -0.083621 3 6 0 2.000708 0.459681 -0.180010 4 6 0 2.537382 -0.729455 -0.001852 5 6 0 -2.816168 -0.263552 -0.391085 6 6 0 -1.834645 0.118138 0.398634 7 1 0 -0.087100 -0.776614 1.233141 8 1 0 -0.330805 -1.129510 -0.467861 9 1 0 0.210982 1.234167 -1.033512 10 1 0 0.419074 1.607030 0.654504 11 1 0 2.643718 1.289025 -0.421149 12 1 0 3.596295 -0.880456 -0.091883 13 1 0 1.957511 -1.598675 0.240298 14 1 0 -3.815455 0.110175 -0.273498 15 1 0 -2.661204 -0.968045 -1.187597 16 1 0 -2.029011 0.826905 1.185858 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5574735 1.5404882 1.4496873 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 215.3110599806 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) = -231.690966915 A.U. after 10 cycles Convg = 0.4167D-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 -0.000170726 0.000084427 0.000135319 2 6 -0.000058125 -0.000217001 -0.000038235 3 6 0.000315088 -0.000043647 -0.000333204 4 6 -0.000346206 -0.000228025 0.000176369 5 6 0.000249378 -0.000252694 0.000220348 6 6 -0.000085474 0.000382869 -0.000168447 7 1 0.000100027 -0.000074611 0.000085367 8 1 -0.000047369 0.000117331 -0.000128207 9 1 0.000005870 0.000025581 -0.000075209 10 1 0.000059522 -0.000001917 0.000103084 11 1 -0.000065417 0.000086494 0.000072730 12 1 -0.000007490 0.000097108 0.000015205 13 1 -0.000028437 0.000030373 -0.000056108 14 1 -0.000024286 0.000024306 0.000020133 15 1 -0.000000177 -0.000006973 -0.000039199 16 1 0.000103825 -0.000023622 0.000010053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382869 RMS 0.000144383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000408351 RMS 0.000106613 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 5 6 7 Trust test= 9.09D-01 RLast= 4.91D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00174 0.00240 0.00324 0.01267 0.01669 Eigenvalues --- 0.02681 0.02683 0.02727 0.03769 0.04103 Eigenvalues --- 0.04233 0.05134 0.05398 0.08805 0.09702 Eigenvalues --- 0.12454 0.13074 0.14472 0.15993 0.16000 Eigenvalues --- 0.16051 0.16060 0.16232 0.21065 0.21905 Eigenvalues --- 0.22147 0.25936 0.28123 0.28484 0.34128 Eigenvalues --- 0.36794 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37243 0.37252 0.37346 0.39162 Eigenvalues --- 0.54253 0.612791000.000001000.000001000.00000 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=-7.35461842D-06. Quartic linear search produced a step of -0.08221. Iteration 1 RMS(Cart)= 0.00907297 RMS(Int)= 0.00004985 Iteration 2 RMS(Cart)= 0.00006570 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91737 -0.00010 0.00015 -0.00061 -0.00046 2.91691 R2 2.85380 -0.00026 -0.00029 -0.00040 -0.00069 2.85311 R3 2.05193 0.00006 0.00005 0.00016 0.00020 2.05213 R4 2.04786 0.00012 0.00013 0.00006 0.00019 2.04805 R5 2.85964 -0.00017 -0.00030 0.00008 -0.00022 2.85942 R6 2.05344 -0.00002 0.00013 -0.00025 -0.00012 2.05332 R7 2.05551 0.00000 0.00004 0.00004 0.00008 2.05559 R8 2.48828 -0.00041 -0.00017 -0.00051 -0.00068 2.48760 R9 2.03479 0.00005 0.00006 0.00001 0.00007 2.03486 R10 2.02845 0.00000 0.00002 -0.00003 -0.00001 2.02844 R11 2.02688 0.00006 0.00007 -0.00004 0.00003 2.02691 R12 2.48751 -0.00037 -0.00018 -0.00046 -0.00065 2.48686 R13 2.02833 0.00001 0.00003 0.00000 0.00002 2.02835 R14 2.03069 0.00000 0.00005 -0.00010 -0.00005 2.03064 R15 2.03517 -0.00002 0.00005 -0.00011 -0.00006 2.03511 A1 1.93545 -0.00003 -0.00013 0.00029 0.00016 1.93561 A2 1.90307 -0.00011 -0.00003 -0.00071 -0.00073 1.90233 A3 1.91293 0.00012 -0.00010 0.00098 0.00088 1.91381 A4 1.91001 0.00011 0.00018 0.00031 0.00049 1.91050 A5 1.91809 -0.00010 0.00018 -0.00128 -0.00110 1.91699 A6 1.88348 0.00001 -0.00011 0.00041 0.00031 1.88378 A7 2.01054 -0.00025 0.00022 -0.00098 -0.00077 2.00977 A8 1.89643 -0.00005 -0.00017 -0.00079 -0.00096 1.89546 A9 1.90189 0.00023 0.00012 0.00148 0.00161 1.90350 A10 1.89920 0.00012 -0.00005 -0.00009 -0.00015 1.89905 A11 1.89263 -0.00001 0.00017 -0.00038 -0.00021 1.89242 A12 1.85720 -0.00002 -0.00033 0.00092 0.00059 1.85778 A13 2.21360 -0.00015 0.00014 -0.00035 -0.00020 2.21340 A14 1.99530 0.00002 -0.00016 -0.00002 -0.00017 1.99512 A15 2.07429 0.00013 0.00000 0.00037 0.00037 2.07466 A16 2.11504 0.00003 0.00019 -0.00023 -0.00004 2.11500 A17 2.14369 -0.00004 0.00016 -0.00039 -0.00022 2.14346 A18 2.02446 0.00001 -0.00036 0.00061 0.00026 2.02472 A19 2.12647 0.00002 0.00019 -0.00023 -0.00004 2.12643 A20 2.12616 0.00000 0.00017 -0.00028 -0.00011 2.12606 A21 2.03055 -0.00002 -0.00037 0.00051 0.00015 2.03070 A22 2.17779 -0.00002 0.00027 -0.00036 -0.00009 2.17770 A23 2.01692 -0.00010 -0.00029 -0.00019 -0.00048 2.01644 A24 2.08839 0.00011 0.00001 0.00054 0.00056 2.08895 D1 3.10923 0.00006 0.00009 0.00238 0.00247 3.11170 D2 -1.03858 0.00000 0.00004 0.00096 0.00100 -1.03757 D3 0.97822 0.00007 -0.00038 0.00242 0.00205 0.98027 D4 1.00500 0.00000 -0.00003 0.00227 0.00224 1.00724 D5 3.14038 -0.00005 -0.00008 0.00085 0.00077 3.14115 D6 -1.12601 0.00001 -0.00050 0.00231 0.00181 -1.12419 D7 -1.05318 -0.00001 0.00017 0.00161 0.00178 -1.05140 D8 1.08220 -0.00007 0.00012 0.00020 0.00032 1.08251 D9 3.09899 0.00000 -0.00030 0.00166 0.00136 3.10035 D10 2.00957 0.00002 0.00052 -0.00906 -0.00855 2.00102 D11 -1.11841 0.00004 0.00103 -0.00832 -0.00730 -1.12571 D12 -2.17351 -0.00007 0.00052 -0.00956 -0.00904 -2.18255 D13 0.98169 -0.00004 0.00103 -0.00882 -0.00779 0.97391 D14 -0.10817 -0.00005 0.00061 -0.00963 -0.00902 -0.11719 D15 3.04703 -0.00002 0.00112 -0.00889 -0.00777 3.03926 D16 0.01757 -0.00009 0.00085 -0.01669 -0.01584 0.00173 D17 -3.12425 -0.00016 -0.00086 -0.01757 -0.01843 3.14050 D18 -2.11632 0.00005 0.00096 -0.01490 -0.01393 -2.13025 D19 1.02504 -0.00001 -0.00074 -0.01578 -0.01652 1.00852 D20 2.15356 0.00002 0.00129 -0.01573 -0.01444 2.13912 D21 -0.98827 -0.00004 -0.00042 -0.01661 -0.01703 -1.00530 D22 -3.14058 -0.00012 -0.00156 -0.00184 -0.00340 3.13920 D23 -0.00048 -0.00001 -0.00019 -0.00101 -0.00120 -0.00168 D24 0.00125 -0.00005 0.00022 -0.00092 -0.00070 0.00055 D25 3.14135 0.00005 0.00158 -0.00009 0.00150 -3.14034 D26 -3.13054 0.00004 0.00056 0.00055 0.00111 -3.12942 D27 -0.00308 0.00001 0.00003 -0.00022 -0.00019 -0.00327 D28 0.01334 0.00005 0.00027 0.00128 0.00156 0.01489 D29 3.14080 0.00002 -0.00026 0.00051 0.00025 3.14105 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.040221 0.001800 NO RMS Displacement 0.009075 0.001200 NO Predicted change in Energy=-3.978414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059221 0.260874 0.006304 2 6 0 0.083374 -0.024418 1.516556 3 6 0 1.494827 0.056484 2.055860 4 6 0 2.584451 0.342066 1.374665 5 6 0 -2.246996 1.096858 -0.883898 6 6 0 -1.495142 0.113843 -0.436429 7 1 0 0.562913 -0.437414 -0.545612 8 1 0 0.291501 1.263265 -0.210003 9 1 0 -0.540961 0.677661 2.062385 10 1 0 -0.309759 -1.016066 1.729453 11 1 0 1.578584 -0.143778 3.110557 12 1 0 3.545188 0.376955 1.852118 13 1 0 2.573928 0.552879 0.323043 14 1 0 -3.267908 0.940871 -1.176308 15 1 0 -1.871505 2.099204 -0.978806 16 1 0 -1.906872 -0.877914 -0.354700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543563 0.000000 3 C 2.580218 1.513141 0.000000 4 C 2.977920 2.531764 1.316383 0.000000 5 C 2.505531 3.528465 4.870913 5.386436 0.000000 6 C 1.509801 2.514951 3.892905 4.469365 1.315991 7 H 1.085941 2.157095 2.807143 2.895111 3.219319 8 H 1.083782 2.163897 2.835216 2.935540 2.631691 9 H 2.152500 1.086572 2.128459 3.217729 3.430286 10 H 2.159303 1.087771 2.124485 3.216652 3.879039 11 H 3.533063 2.188776 1.076803 2.064251 5.668325 12 H 4.051207 3.501123 2.085232 1.073404 6.446196 13 H 2.668157 2.821454 2.100838 1.072595 4.999392 14 H 3.486637 4.406176 5.823461 6.412186 1.073358 15 H 2.763019 3.815515 4.971328 5.336844 1.074569 16 H 2.200222 2.862016 4.272640 4.964981 2.072549 6 7 8 9 10 6 C 0.000000 7 H 2.133400 0.000000 8 H 2.136477 1.754596 0.000000 9 H 2.733573 3.043612 2.489914 0.000000 10 H 2.715303 2.504459 3.052598 1.741554 0.000000 11 H 4.700561 3.805966 3.829160 2.503178 2.496833 12 H 5.541806 3.912324 3.952767 4.102591 4.100753 13 H 4.162557 2.404043 2.449134 3.569791 3.571446 14 H 2.091434 4.119786 3.702308 4.242010 4.585160 15 H 2.092243 3.542384 2.443042 3.611090 4.413460 16 H 1.076932 2.516014 3.072203 3.182425 2.629363 11 12 13 14 15 11 H 0.000000 12 H 2.392146 0.000000 13 H 3.040768 1.819991 0.000000 14 H 6.560652 7.477142 6.043644 0.000000 15 H 5.801463 6.349870 4.883422 1.825017 0.000000 16 H 4.969443 6.014126 4.752270 2.415665 3.042038 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 -0.403855 -0.357688 0.281468 2 6 0 0.531789 0.816723 -0.076185 3 6 0 1.998778 0.461145 -0.181554 4 6 0 2.537397 -0.726651 -0.002968 5 6 0 -2.814165 -0.256985 -0.395255 6 6 0 -1.834094 0.110614 0.402343 7 1 0 -0.083721 -0.790034 1.224790 8 1 0 -0.331550 -1.126088 -0.479397 9 1 0 0.206207 1.244043 -1.020660 10 1 0 0.420551 1.599727 0.670658 11 1 0 2.638891 1.289849 -0.432572 12 1 0 3.595400 -0.877808 -0.102854 13 1 0 1.959777 -1.595080 0.247323 14 1 0 -3.813650 0.114582 -0.272518 15 1 0 -2.657948 -0.947560 -1.203588 16 1 0 -2.029057 0.805416 1.201732 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5579239 1.5414727 1.4515808 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 215.3646281274 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) = -231.690970081 A.U. after 9 cycles Convg = 0.9789D-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 -0.000036730 -0.000063107 -0.000125283 2 6 0.000004805 -0.000043673 0.000045799 3 6 -0.000064801 0.000116586 0.000050613 4 6 0.000022973 0.000014514 0.000005960 5 6 -0.000015645 -0.000000054 0.000007762 6 6 0.000036967 -0.000140758 0.000038155 7 1 -0.000022164 0.000035344 -0.000020773 8 1 0.000114452 0.000025971 0.000069931 9 1 0.000013361 -0.000027501 0.000024380 10 1 -0.000059258 0.000042855 -0.000021899 11 1 -0.000017238 -0.000026339 0.000021965 12 1 0.000028669 -0.000031884 -0.000040934 13 1 0.000026974 0.000030973 -0.000031784 14 1 -0.000017807 0.000050739 0.000015748 15 1 -0.000016303 0.000031130 -0.000034388 16 1 0.000001746 -0.000014794 -0.000005254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140758 RMS 0.000048047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123357 RMS 0.000039974 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 5 6 7 8 Trust test= 7.96D-01 RLast= 4.50D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00183 0.00224 0.00342 0.01269 0.01684 Eigenvalues --- 0.02676 0.02685 0.02794 0.03715 0.04107 Eigenvalues --- 0.04270 0.05241 0.05399 0.08926 0.09699 Eigenvalues --- 0.12917 0.14040 0.14439 0.15995 0.16000 Eigenvalues --- 0.16057 0.16128 0.16223 0.20932 0.22044 Eigenvalues --- 0.22362 0.25706 0.28113 0.28495 0.33930 Eigenvalues --- 0.36782 0.37204 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37262 0.37360 0.38712 Eigenvalues --- 0.54246 0.623131000.000001000.000001000.00000 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=-6.84695649D-07. Quartic linear search produced a step of -0.16874. Iteration 1 RMS(Cart)= 0.00189586 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91691 0.00003 0.00008 0.00005 0.00013 2.91704 R2 2.85311 0.00001 0.00012 -0.00018 -0.00007 2.85304 R3 2.05213 -0.00002 -0.00003 -0.00001 -0.00004 2.05209 R4 2.04805 0.00005 -0.00003 0.00015 0.00012 2.04817 R5 2.85942 0.00000 0.00004 -0.00002 0.00002 2.85944 R6 2.05332 -0.00001 0.00002 -0.00004 -0.00002 2.05330 R7 2.05559 -0.00002 -0.00001 -0.00005 -0.00006 2.05553 R8 2.48760 0.00010 0.00011 -0.00002 0.00010 2.48770 R9 2.03486 0.00003 -0.00001 0.00008 0.00007 2.03493 R10 2.02844 0.00001 0.00000 0.00002 0.00002 2.02846 R11 2.02691 0.00004 0.00000 0.00009 0.00009 2.02700 R12 2.48686 0.00009 0.00011 -0.00004 0.00007 2.48693 R13 2.02835 0.00001 0.00000 0.00002 0.00002 2.02837 R14 2.03064 0.00003 0.00001 0.00006 0.00006 2.03071 R15 2.03511 0.00001 0.00001 0.00002 0.00003 2.03513 A1 1.93561 -0.00010 -0.00003 -0.00034 -0.00037 1.93524 A2 1.90233 0.00008 0.00012 0.00014 0.00026 1.90260 A3 1.91381 -0.00007 -0.00015 -0.00042 -0.00057 1.91325 A4 1.91050 0.00000 -0.00008 0.00025 0.00017 1.91067 A5 1.91699 0.00012 0.00019 0.00045 0.00063 1.91762 A6 1.88378 -0.00002 -0.00005 -0.00008 -0.00013 1.88366 A7 2.00977 -0.00004 0.00013 -0.00018 -0.00005 2.00973 A8 1.89546 0.00005 0.00016 -0.00011 0.00005 1.89551 A9 1.90350 -0.00004 -0.00027 0.00020 -0.00007 1.90343 A10 1.89905 -0.00003 0.00002 -0.00026 -0.00023 1.89881 A11 1.89242 0.00007 0.00004 0.00056 0.00059 1.89301 A12 1.85778 -0.00002 -0.00010 -0.00021 -0.00031 1.85747 A13 2.21340 -0.00002 0.00003 -0.00008 -0.00004 2.21335 A14 1.99512 -0.00001 0.00003 -0.00012 -0.00009 1.99504 A15 2.07466 0.00003 -0.00006 0.00020 0.00013 2.07479 A16 2.11500 0.00003 0.00001 0.00020 0.00021 2.11521 A17 2.14346 0.00001 0.00004 0.00006 0.00009 2.14356 A18 2.02472 -0.00005 -0.00004 -0.00026 -0.00030 2.02442 A19 2.12643 0.00004 0.00001 0.00023 0.00024 2.12667 A20 2.12606 0.00002 0.00002 0.00008 0.00010 2.12616 A21 2.03070 -0.00006 -0.00002 -0.00032 -0.00034 2.03035 A22 2.17770 -0.00003 0.00002 -0.00013 -0.00012 2.17759 A23 2.01644 0.00001 0.00008 -0.00012 -0.00004 2.01640 A24 2.08895 0.00002 -0.00009 0.00023 0.00014 2.08909 D1 3.11170 0.00001 -0.00042 0.00196 0.00155 3.11325 D2 -1.03757 -0.00001 -0.00017 0.00142 0.00125 -1.03633 D3 0.98027 -0.00003 -0.00035 0.00121 0.00086 0.98113 D4 1.00724 0.00002 -0.00038 0.00178 0.00140 1.00864 D5 3.14115 0.00000 -0.00013 0.00123 0.00110 -3.14093 D6 -1.12419 -0.00002 -0.00031 0.00102 0.00071 -1.12348 D7 -1.05140 0.00005 -0.00030 0.00203 0.00173 -1.04967 D8 1.08251 0.00003 -0.00005 0.00148 0.00142 1.08394 D9 3.10035 0.00001 -0.00023 0.00127 0.00104 3.10139 D10 2.00102 -0.00005 0.00144 -0.00379 -0.00235 1.99868 D11 -1.12571 -0.00003 0.00123 -0.00239 -0.00116 -1.12686 D12 -2.18255 -0.00001 0.00153 -0.00367 -0.00215 -2.18469 D13 0.97391 0.00000 0.00131 -0.00227 -0.00096 0.97295 D14 -0.11719 0.00003 0.00152 -0.00334 -0.00182 -0.11901 D15 3.03926 0.00004 0.00131 -0.00194 -0.00063 3.03863 D16 0.00173 0.00001 0.00267 -0.00075 0.00192 0.00366 D17 3.14050 0.00003 0.00311 -0.00014 0.00297 -3.13971 D18 -2.13025 -0.00001 0.00235 -0.00028 0.00207 -2.12818 D19 1.00852 0.00001 0.00279 0.00033 0.00312 1.01164 D20 2.13912 -0.00001 0.00244 -0.00019 0.00225 2.14137 D21 -1.00530 0.00002 0.00287 0.00043 0.00330 -1.00200 D22 3.13920 0.00005 0.00057 0.00082 0.00139 3.14059 D23 -0.00168 0.00003 0.00020 0.00084 0.00105 -0.00064 D24 0.00055 0.00002 0.00012 0.00018 0.00030 0.00085 D25 -3.14034 0.00001 -0.00025 0.00021 -0.00005 -3.14038 D26 -3.12942 0.00003 -0.00019 0.00173 0.00154 -3.12788 D27 -0.00327 0.00002 0.00003 0.00027 0.00031 -0.00296 D28 0.01489 0.00003 -0.00026 0.00162 0.00136 0.01625 D29 3.14105 0.00001 -0.00004 0.00016 0.00012 3.14117 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006886 0.001800 NO RMS Displacement 0.001896 0.001200 NO Predicted change in Energy=-4.786353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058849 0.258990 0.005374 2 6 0 0.083169 -0.024786 1.516038 3 6 0 1.494419 0.056892 2.055787 4 6 0 2.583993 0.343957 1.375036 5 6 0 -2.246403 1.097327 -0.882949 6 6 0 -1.495025 0.113276 -0.436846 7 1 0 0.562428 -0.440539 -0.545891 8 1 0 0.293581 1.260735 -0.211476 9 1 0 -0.541245 0.677910 2.060963 10 1 0 -0.310542 -1.015987 1.729789 11 1 0 1.578108 -0.145151 3.110186 12 1 0 3.544865 0.378110 1.852294 13 1 0 2.573500 0.556522 0.323721 14 1 0 -3.267999 0.942896 -1.173829 15 1 0 -1.869968 2.099328 -0.978146 16 1 0 -1.907631 -0.878111 -0.354864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543633 0.000000 3 C 2.580247 1.513151 0.000000 4 C 2.977886 2.531793 1.316435 0.000000 5 C 2.505458 3.527206 4.869540 5.385052 0.000000 6 C 1.509766 2.514660 3.892708 4.469286 1.316029 7 H 1.085919 2.157334 2.807984 2.896916 3.219965 8 H 1.083847 2.163595 2.834031 2.933171 2.632318 9 H 2.152590 1.086562 2.128290 3.217007 3.427840 10 H 2.159287 1.087739 2.124906 3.217705 3.878151 11 H 3.533103 2.188753 1.076839 2.064408 5.667078 12 H 4.051180 3.501248 2.085407 1.073413 6.444968 13 H 2.668170 2.821575 2.100976 1.072640 4.997998 14 H 3.486674 4.404784 5.822031 6.411026 1.073368 15 H 2.763025 3.814126 4.969446 5.334470 1.074603 16 H 2.200174 2.862119 4.273104 4.965954 2.072678 6 7 8 9 10 6 C 0.000000 7 H 2.133475 0.000000 8 H 2.136953 1.754550 0.000000 9 H 2.732683 3.043799 2.490100 0.000000 10 H 2.715243 2.504383 3.052366 1.741317 0.000000 11 H 4.700252 3.806016 3.828834 2.503989 2.496167 12 H 5.541732 3.913618 3.950825 4.102404 4.101545 13 H 4.162671 2.407232 2.445482 3.568526 3.573165 14 H 2.091615 4.120725 3.702972 4.239019 4.584188 15 H 2.092365 3.543208 2.443761 3.608617 4.412472 16 H 1.076946 2.515781 3.072549 3.181891 2.629731 11 12 13 14 15 11 H 0.000000 12 H 2.392536 0.000000 13 H 3.040977 1.819867 0.000000 14 H 6.559070 7.476063 6.042769 0.000000 15 H 5.800119 6.347787 4.880524 1.824861 0.000000 16 H 4.969324 6.014928 4.753860 2.416066 3.042210 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 -0.403791 -0.357502 0.283818 2 6 0 0.531339 0.816640 -0.076355 3 6 0 1.998363 0.461243 -0.182004 4 6 0 2.537110 -0.726599 -0.003721 5 6 0 -2.813079 -0.257440 -0.396358 6 6 0 -1.834209 0.110691 0.402532 7 1 0 -0.084046 -0.787475 1.228332 8 1 0 -0.330001 -1.127609 -0.475270 9 1 0 0.205293 1.242141 -1.021479 10 1 0 0.419758 1.601070 0.668894 11 1 0 2.638417 1.290363 -0.431952 12 1 0 3.595246 -0.877623 -0.102490 13 1 0 1.959529 -1.595399 0.245568 14 1 0 -3.812596 0.114947 -0.276304 15 1 0 -2.655926 -0.949303 -1.203451 16 1 0 -2.030071 0.806694 1.200674 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5476953 1.5419483 1.4521103 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 215.3694679326 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) = -231.690970534 A.U. after 8 cycles Convg = 0.6019D-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 0.000027242 -0.000006071 -0.000085988 2 6 -0.000008476 0.000028067 0.000034749 3 6 -0.000010268 -0.000046686 0.000010924 4 6 -0.000002076 0.000003122 -0.000002933 5 6 -0.000014738 0.000004554 -0.000003831 6 6 -0.000012999 -0.000029917 0.000065833 7 1 0.000003182 0.000016027 0.000010010 8 1 0.000013936 -0.000003333 0.000013694 9 1 -0.000012763 0.000002467 -0.000000679 10 1 0.000013655 0.000007810 -0.000001326 11 1 -0.000000793 0.000002689 -0.000002057 12 1 0.000001485 0.000012081 -0.000002887 13 1 0.000003787 -0.000004185 -0.000006760 14 1 0.000001068 0.000007282 -0.000011731 15 1 -0.000002320 0.000004111 -0.000002109 16 1 0.000000078 0.000001982 -0.000014909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085988 RMS 0.000020508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041016 RMS 0.000010993 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 9.45D-01 RLast= 9.08D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00181 0.00218 0.00353 0.01388 0.01706 Eigenvalues --- 0.02658 0.02702 0.03033 0.03898 0.04124 Eigenvalues --- 0.04290 0.05241 0.05400 0.08592 0.09701 Eigenvalues --- 0.12687 0.14116 0.14585 0.15949 0.16000 Eigenvalues --- 0.16057 0.16085 0.16236 0.20398 0.21505 Eigenvalues --- 0.22154 0.25567 0.28049 0.28603 0.33815 Eigenvalues --- 0.36794 0.37168 0.37227 0.37230 0.37230 Eigenvalues --- 0.37233 0.37250 0.37285 0.37357 0.38390 Eigenvalues --- 0.54221 0.617261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.88710223D-08. Quartic linear search produced a step of -0.05194. Iteration 1 RMS(Cart)= 0.00044187 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91704 0.00003 -0.00001 0.00011 0.00011 2.91715 R2 2.85304 0.00002 0.00000 0.00005 0.00006 2.85310 R3 2.05209 -0.00001 0.00000 -0.00004 -0.00004 2.05205 R4 2.04817 0.00000 -0.00001 0.00002 0.00001 2.04818 R5 2.85944 -0.00001 0.00000 -0.00002 -0.00002 2.85942 R6 2.05330 0.00001 0.00000 0.00002 0.00002 2.05332 R7 2.05553 -0.00001 0.00000 -0.00004 -0.00004 2.05549 R8 2.48770 0.00001 -0.00001 0.00002 0.00002 2.48772 R9 2.03493 0.00000 0.00000 0.00000 0.00000 2.03493 R10 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R11 2.02700 0.00001 0.00000 0.00003 0.00002 2.02702 R12 2.48693 0.00003 0.00000 0.00005 0.00004 2.48698 R13 2.02837 0.00000 0.00000 0.00001 0.00000 2.02838 R14 2.03071 0.00000 0.00000 0.00002 0.00001 2.03072 R15 2.03513 0.00000 0.00000 -0.00001 -0.00001 2.03513 A1 1.93524 -0.00004 0.00002 -0.00025 -0.00023 1.93501 A2 1.90260 0.00001 -0.00001 0.00008 0.00006 1.90266 A3 1.91325 -0.00001 0.00003 -0.00020 -0.00017 1.91307 A4 1.91067 0.00002 -0.00001 0.00017 0.00016 1.91083 A5 1.91762 0.00003 -0.00003 0.00025 0.00022 1.91784 A6 1.88366 -0.00001 0.00001 -0.00004 -0.00004 1.88362 A7 2.00973 -0.00001 0.00000 -0.00003 -0.00003 2.00970 A8 1.89551 0.00000 0.00000 0.00004 0.00004 1.89555 A9 1.90343 0.00001 0.00000 -0.00004 -0.00004 1.90339 A10 1.89881 0.00001 0.00001 0.00012 0.00013 1.89894 A11 1.89301 -0.00001 -0.00003 -0.00005 -0.00008 1.89293 A12 1.85747 0.00000 0.00002 -0.00003 -0.00001 1.85746 A13 2.21335 -0.00002 0.00000 -0.00009 -0.00009 2.21327 A14 1.99504 0.00001 0.00000 0.00003 0.00003 1.99507 A15 2.07479 0.00001 -0.00001 0.00006 0.00005 2.07485 A16 2.11521 0.00001 -0.00001 0.00006 0.00005 2.11526 A17 2.14356 0.00000 0.00000 0.00002 0.00001 2.14357 A18 2.02442 -0.00001 0.00002 -0.00008 -0.00006 2.02436 A19 2.12667 0.00001 -0.00001 0.00010 0.00008 2.12675 A20 2.12616 0.00000 -0.00001 0.00000 0.00000 2.12616 A21 2.03035 -0.00001 0.00002 -0.00010 -0.00008 2.03027 A22 2.17759 0.00000 0.00001 -0.00004 -0.00004 2.17755 A23 2.01640 0.00001 0.00000 0.00005 0.00005 2.01645 A24 2.08909 0.00000 -0.00001 0.00000 0.00000 2.08909 D1 3.11325 -0.00001 -0.00008 -0.00043 -0.00051 3.11273 D2 -1.03633 0.00000 -0.00006 -0.00027 -0.00034 -1.03666 D3 0.98113 0.00000 -0.00004 -0.00031 -0.00036 0.98077 D4 1.00864 -0.00001 -0.00007 -0.00054 -0.00061 1.00802 D5 -3.14093 0.00000 -0.00006 -0.00038 -0.00044 -3.14137 D6 -1.12348 0.00000 -0.00004 -0.00042 -0.00046 -1.12394 D7 -1.04967 -0.00001 -0.00009 -0.00042 -0.00051 -1.05018 D8 1.08394 0.00000 -0.00007 -0.00026 -0.00033 1.08361 D9 3.10139 0.00001 -0.00005 -0.00029 -0.00035 3.10104 D10 1.99868 0.00000 0.00012 -0.00065 -0.00053 1.99815 D11 -1.12686 -0.00001 0.00006 -0.00130 -0.00124 -1.12811 D12 -2.18469 0.00000 0.00011 -0.00060 -0.00049 -2.18519 D13 0.97295 -0.00001 0.00005 -0.00125 -0.00120 0.97175 D14 -0.11901 0.00002 0.00009 -0.00040 -0.00031 -0.11932 D15 3.03863 0.00000 0.00003 -0.00105 -0.00102 3.03761 D16 0.00366 0.00001 -0.00010 0.00074 0.00064 0.00430 D17 -3.13971 0.00000 -0.00015 0.00041 0.00026 -3.13945 D18 -2.12818 0.00000 -0.00011 0.00062 0.00051 -2.12767 D19 1.01164 0.00000 -0.00016 0.00029 0.00013 1.01177 D20 2.14137 0.00000 -0.00012 0.00062 0.00051 2.14187 D21 -1.00200 -0.00001 -0.00017 0.00029 0.00012 -1.00188 D22 3.14059 -0.00001 -0.00007 -0.00036 -0.00043 3.14016 D23 -0.00064 -0.00001 -0.00005 -0.00028 -0.00034 -0.00098 D24 0.00085 -0.00001 -0.00002 -0.00001 -0.00003 0.00082 D25 -3.14038 0.00000 0.00000 0.00006 0.00006 -3.14032 D26 -3.12788 -0.00001 -0.00008 -0.00048 -0.00056 -3.12844 D27 -0.00296 0.00000 -0.00002 0.00020 0.00018 -0.00278 D28 0.01625 -0.00001 -0.00007 -0.00019 -0.00026 0.01599 D29 3.14117 0.00001 -0.00001 0.00049 0.00048 -3.14154 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-4.579640D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5436 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0859 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5132 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0866 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0877 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3164 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0726 -DE/DX = 0.0 ! ! R12 R(5,6) 1.316 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8808 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0108 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.621 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.4733 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.8718 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9256 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1488 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.6049 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.0585 -DE/DX = 0.0 ! ! A10 A(3,2,9) 108.7941 -DE/DX = 0.0 ! ! A11 A(3,2,10) 108.4616 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.4252 -DE/DX = 0.0 ! ! A13 A(2,3,4) 126.8158 -DE/DX = 0.0 ! ! A14 A(2,3,11) 114.3072 -DE/DX = 0.0 ! ! A15 A(4,3,11) 118.877 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.1924 -DE/DX = 0.0 ! ! A17 A(3,4,13) 122.8167 -DE/DX = 0.0 ! ! A18 A(12,4,13) 115.991 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.8492 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.8199 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.3307 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7666 -DE/DX = 0.0 ! ! A23 A(1,6,16) 115.5311 -DE/DX = 0.0 ! ! A24 A(5,6,16) 119.696 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.3759 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -59.3771 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 56.2145 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 57.7907 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -179.9623 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -64.3707 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -60.1419 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 62.1051 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 177.6967 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 114.5157 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) -64.5646 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -125.1738 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) 55.7459 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) -6.819 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 174.1007 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.2094 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -179.8922 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) -121.9358 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 57.9625 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 122.6913 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -57.4104 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 179.9427 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -0.0365 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.0485 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.9307 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) -179.2144 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) -0.1698 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 0.9311 -DE/DX = 0.0 ! ! D29 D(15,5,6,16) -180.0243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058849 0.258990 0.005374 2 6 0 0.083169 -0.024786 1.516038 3 6 0 1.494419 0.056892 2.055787 4 6 0 2.583993 0.343957 1.375036 5 6 0 -2.246403 1.097327 -0.882949 6 6 0 -1.495025 0.113276 -0.436846 7 1 0 0.562428 -0.440539 -0.545891 8 1 0 0.293581 1.260735 -0.211476 9 1 0 -0.541245 0.677910 2.060963 10 1 0 -0.310542 -1.015987 1.729789 11 1 0 1.578108 -0.145151 3.110186 12 1 0 3.544865 0.378110 1.852294 13 1 0 2.573500 0.556522 0.323721 14 1 0 -3.267999 0.942896 -1.173829 15 1 0 -1.869968 2.099328 -0.978146 16 1 0 -1.907631 -0.878111 -0.354864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543633 0.000000 3 C 2.580247 1.513151 0.000000 4 C 2.977886 2.531793 1.316435 0.000000 5 C 2.505458 3.527206 4.869540 5.385052 0.000000 6 C 1.509766 2.514660 3.892708 4.469286 1.316029 7 H 1.085919 2.157334 2.807984 2.896916 3.219965 8 H 1.083847 2.163595 2.834031 2.933171 2.632318 9 H 2.152590 1.086562 2.128290 3.217007 3.427840 10 H 2.159287 1.087739 2.124906 3.217705 3.878151 11 H 3.533103 2.188753 1.076839 2.064408 5.667078 12 H 4.051180 3.501248 2.085407 1.073413 6.444968 13 H 2.668170 2.821575 2.100976 1.072640 4.997998 14 H 3.486674 4.404784 5.822031 6.411026 1.073368 15 H 2.763025 3.814126 4.969446 5.334470 1.074603 16 H 2.200174 2.862119 4.273104 4.965954 2.072678 6 7 8 9 10 6 C 0.000000 7 H 2.133475 0.000000 8 H 2.136953 1.754550 0.000000 9 H 2.732683 3.043799 2.490100 0.000000 10 H 2.715243 2.504383 3.052366 1.741317 0.000000 11 H 4.700252 3.806016 3.828834 2.503989 2.496167 12 H 5.541732 3.913618 3.950825 4.102404 4.101545 13 H 4.162671 2.407232 2.445482 3.568526 3.573165 14 H 2.091615 4.120725 3.702972 4.239019 4.584188 15 H 2.092365 3.543208 2.443761 3.608617 4.412472 16 H 1.076946 2.515781 3.072549 3.181891 2.629731 11 12 13 14 15 11 H 0.000000 12 H 2.392536 0.000000 13 H 3.040977 1.819867 0.000000 14 H 6.559070 7.476063 6.042769 0.000000 15 H 5.800119 6.347787 4.880524 1.824861 0.000000 16 H 4.969324 6.014928 4.753860 2.416066 3.042210 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 -0.403791 -0.357502 0.283818 2 6 0 0.531339 0.816640 -0.076355 3 6 0 1.998363 0.461243 -0.182004 4 6 0 2.537110 -0.726599 -0.003721 5 6 0 -2.813079 -0.257440 -0.396358 6 6 0 -1.834209 0.110691 0.402532 7 1 0 -0.084046 -0.787475 1.228332 8 1 0 -0.330001 -1.127609 -0.475270 9 1 0 0.205293 1.242141 -1.021479 10 1 0 0.419758 1.601070 0.668894 11 1 0 2.638417 1.290363 -0.431952 12 1 0 3.595246 -0.877623 -0.102490 13 1 0 1.959529 -1.595399 0.245568 14 1 0 -3.812596 0.114947 -0.276304 15 1 0 -2.655926 -0.949303 -1.203451 16 1 0 -2.030071 0.806694 1.200674 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5476953 1.5419483 1.4521103 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10020 -1.05219 -0.97381 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74046 -0.65814 -0.64114 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56299 -0.50649 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36353 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30168 Alpha virt. eigenvalues -- 0.31643 0.33334 0.34886 0.37020 0.37758 Alpha virt. eigenvalues -- 0.38552 0.40317 0.42087 0.51826 0.52919 Alpha virt. eigenvalues -- 0.60227 0.61153 0.87163 0.89733 0.92708 Alpha virt. eigenvalues -- 0.96657 0.97534 0.99315 1.03590 1.07127 Alpha virt. eigenvalues -- 1.07810 1.09916 1.11737 1.12618 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20396 1.29478 1.33210 1.33786 Alpha virt. eigenvalues -- 1.36370 1.39250 1.39777 1.40970 1.43595 Alpha virt. eigenvalues -- 1.44924 1.49759 1.62174 1.63103 1.67518 Alpha virt. eigenvalues -- 1.73420 1.76180 1.99739 2.08577 2.22870 Alpha virt. eigenvalues -- 2.62217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442628 0.243065 -0.065717 -0.004996 -0.080883 0.281969 2 C 0.243065 5.454848 0.270230 -0.070843 0.000864 -0.087204 3 C -0.065717 0.270230 5.243192 0.546098 -0.000027 0.003910 4 C -0.004996 -0.070843 0.546098 5.208905 0.000000 -0.000019 5 C -0.080883 0.000864 -0.000027 0.000000 5.195993 0.545353 6 C 0.281969 -0.087204 0.003910 -0.000019 0.545353 5.262776 7 H 0.385751 -0.049098 0.000399 0.000796 0.001044 -0.046814 8 H 0.391876 -0.042654 -0.000168 0.000924 0.001750 -0.048459 9 H -0.043927 0.381408 -0.046856 0.000891 0.000935 0.000277 10 H -0.044981 0.384068 -0.048975 0.001085 0.000220 -0.000281 11 H 0.002252 -0.041559 0.403695 -0.044316 0.000000 -0.000037 12 H 0.000052 0.002538 -0.051184 0.397244 0.000000 0.000000 13 H 0.000926 -0.002890 -0.051096 0.398957 -0.000001 0.000034 14 H 0.002644 -0.000070 0.000001 0.000000 0.395949 -0.051242 15 H -0.001941 0.000070 -0.000002 0.000000 0.399761 -0.054691 16 H -0.040232 -0.000212 -0.000039 0.000000 -0.041042 0.398015 7 8 9 10 11 12 1 C 0.385751 0.391876 -0.043927 -0.044981 0.002252 0.000052 2 C -0.049098 -0.042654 0.381408 0.384068 -0.041559 0.002538 3 C 0.000399 -0.000168 -0.046856 -0.048975 0.403695 -0.051184 4 C 0.000796 0.000924 0.000891 0.001085 -0.044316 0.397244 5 C 0.001044 0.001750 0.000935 0.000220 0.000000 0.000000 6 C -0.046814 -0.048459 0.000277 -0.000281 -0.000037 0.000000 7 H 0.505964 -0.024285 0.003379 -0.001966 -0.000012 -0.000017 8 H -0.024285 0.493000 -0.002017 0.003087 -0.000008 -0.000016 9 H 0.003379 -0.002017 0.503690 -0.027955 -0.000704 -0.000050 10 H -0.001966 0.003087 -0.027955 0.515683 -0.000779 -0.000052 11 H -0.000012 -0.000008 -0.000704 -0.000779 0.461674 -0.002688 12 H -0.000017 -0.000016 -0.000050 -0.000052 -0.002688 0.465271 13 H 0.000506 0.000387 0.000057 0.000055 0.002227 -0.022200 14 H -0.000061 0.000056 -0.000011 0.000000 0.000000 0.000000 15 H 0.000060 0.002216 0.000070 0.000004 0.000000 0.000000 16 H -0.000627 0.002181 0.000202 0.001523 0.000000 0.000000 13 14 15 16 1 C 0.000926 0.002644 -0.001941 -0.040232 2 C -0.002890 -0.000070 0.000070 -0.000212 3 C -0.051096 0.000001 -0.000002 -0.000039 4 C 0.398957 0.000000 0.000000 0.000000 5 C -0.000001 0.395949 0.399761 -0.041042 6 C 0.000034 -0.051242 -0.054691 0.398015 7 H 0.000506 -0.000061 0.000060 -0.000627 8 H 0.000387 0.000056 0.002216 0.002181 9 H 0.000057 -0.000011 0.000070 0.000202 10 H 0.000055 0.000000 0.000004 0.001523 11 H 0.002227 0.000000 0.000000 0.000000 12 H -0.022200 0.000000 0.000000 0.000000 13 H 0.464359 0.000000 0.000000 0.000000 14 H 0.000000 0.466396 -0.021586 -0.002105 15 H 0.000000 -0.021586 0.468373 0.002308 16 H 0.000000 -0.002105 0.002308 0.459709 Mulliken atomic charges: 1 1 C -0.468484 2 C -0.442561 3 C -0.203458 4 C -0.434725 5 C -0.419918 6 C -0.203586 7 H 0.224982 8 H 0.222132 9 H 0.230610 10 H 0.219266 11 H 0.220254 12 H 0.211101 13 H 0.208680 14 H 0.210030 15 H 0.205358 16 H 0.220319 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021370 2 C 0.007316 3 C 0.016796 4 C -0.014944 5 C -0.004530 6 C 0.016733 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 851.0207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0283 Y= 0.2913 Z= 0.0434 Tot= 0.2958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4138 YY= -38.1387 ZZ= -40.2073 XY= -0.2805 XZ= -0.0030 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5061 YY= 0.7813 ZZ= -1.2874 XY= -0.2805 XZ= -0.0030 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6007 YYY= 0.0920 ZZZ= 0.7311 XYY= 4.4992 XXY= 2.5070 XXZ= -3.7616 XZZ= -4.2617 YZZ= 0.6319 YYZ= -0.0362 XYZ= -5.0345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0183 YYYY= -142.4509 ZZZZ= -81.5448 XXXY= -13.2922 XXXZ= 0.6630 YYYX= -0.3552 YYYZ= 1.4760 ZZZX= 1.0823 ZZZY= 1.7967 XXYY= -182.6029 XXZZ= -185.1388 YYZZ= -35.7225 XXYZ= 5.6795 YYXZ= 0.7724 ZZXY= 1.9147 N-N= 2.153694679326D+02 E-N=-9.689064243522D+02 KE= 2.312799333471D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 H,1,B6,6,A5,5,D4,0 H,1,B7,6,A6,5,D5,0 H,2,B8,1,A7,6,D6,0 H,2,B9,1,A8,6,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,1,A12,6,D11,0 H,5,B14,1,A13,6,D12,0 H,6,B15,5,A14,1,D13,0 Variables: B1=1.54363263 B2=1.51315136 B3=1.31643499 B4=2.50545797 B5=1.31602902 B6=1.08591901 B7=1.08384704 B8=1.08656208 B9=1.08773938 B10=1.07683943 B11=1.0734133 B12=1.07264021 B13=1.07336813 B14=1.07460303 B15=1.07694612 A1=115.14877099 A2=126.8157951 A3=119.26329492 A4=29.67090298 A5=109.4733434 A6=109.87178211 A7=108.60492942 A8=109.05845875 A9=114.3071534 A10=121.19236564 A11=122.81667936 A12=151.51536019 A13=92.15218973 A14=119.69603652 D1=0.20944276 D2=-154.87867409 D3=-77.02009374 D4=-125.17377545 D5=-6.81904854 D6=-59.37708534 D7=56.21449567 D8=-179.8922127 D9=179.94274839 D10=-0.03649999 D11=1.3993891 D12=-179.20827658 D13=179.04460775 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Feb-2009|0||# opt freq hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-0.0588490727,0.25 89898483,0.0053744412|C,0.0831687152,-0.0247857926,1.5160378779|C,1.49 44187062,0.0568920483,2.055787098|C,2.5839932257,0.3439569328,1.375035 8981|C,-2.2464030107,1.0973268741,-0.8829489395|C,-1.495025326,0.11327 60386,-0.4368459251|H,0.5624282036,-0.4405393648,-0.5458909375|H,0.293 5810905,1.2607348949,-0.2114763042|H,-0.5412452109,0.677910006,2.06096 26674|H,-0.3105415345,-1.0159868533,1.7297892569|H,1.5781082488,-0.145 1512709,3.1101863219|H,3.5448651063,0.3781100565,1.8522935855|H,2.5734 99839,0.5565224931,0.3237211054|H,-3.2679993714,0.9428964954,-1.173829 1147|H,-1.8699682854,2.0993278893,-0.978146235|H,-1.9076313219,-0.8781 109755,-0.3548641256||Version=IA32W-G03RevE.01|State=1-A|HF=-231.69097 05|RMSD=6.019e-009|RMSF=2.051e-005|Thermal=0.|Dipole=-0.0469001,-0.065 5218,0.0839845|PG=C01 [X(C6H10)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 14:38:52 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: anti3input.chk Charge = 0 Multiplicity = 1 C,0,-0.0588490727,0.2589898483,0.0053744412 C,0,0.0831687152,-0.0247857926,1.5160378779 C,0,1.4944187062,0.0568920483,2.055787098 C,0,2.5839932257,0.3439569328,1.3750358981 C,0,-2.2464030107,1.0973268741,-0.8829489395 C,0,-1.495025326,0.1132760386,-0.4368459251 H,0,0.5624282036,-0.4405393648,-0.5458909375 H,0,0.2935810905,1.2607348949,-0.2114763042 H,0,-0.5412452109,0.677910006,2.0609626674 H,0,-0.3105415345,-1.0159868533,1.7297892569 H,0,1.5781082488,-0.1451512709,3.1101863219 H,0,3.5448651063,0.3781100565,1.8522935855 H,0,2.573499839,0.5565224931,0.3237211054 H,0,-3.2679993714,0.9428964954,-1.1738291147 H,0,-1.8699682854,2.0993278893,-0.978146235 H,0,-1.9076313219,-0.8781109755,-0.3548641256 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5436 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5098 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0838 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5132 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0866 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0877 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3164 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0768 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0734 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0726 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.316 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0769 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.8808 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.0108 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.621 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.4733 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.8718 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.9256 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.1488 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 108.6049 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 109.0585 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 108.7941 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 108.4616 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 106.4252 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 126.8158 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 114.3072 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 118.877 calculate D2E/DX2 analytically ! ! A16 A(3,4,12) 121.1924 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 122.8167 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 115.991 calculate D2E/DX2 analytically ! ! A19 A(6,5,14) 121.8492 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 121.8199 calculate D2E/DX2 analytically ! ! A21 A(14,5,15) 116.3307 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 124.7666 calculate D2E/DX2 analytically ! ! A23 A(1,6,16) 115.5311 calculate D2E/DX2 analytically ! ! A24 A(5,6,16) 119.696 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 178.3759 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -59.3771 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,10) 56.2145 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 57.7907 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,9) -179.9623 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,10) -64.3707 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -60.1419 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,9) 62.1051 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,10) 177.6967 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 114.5157 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,16) -64.5646 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -125.1738 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,16) 55.7459 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,5) -6.819 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 174.1007 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.2094 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) -179.8922 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,4) -121.9358 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,11) 57.9625 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,4) 122.6913 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,11) -57.4104 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) 179.9427 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,13) -0.0365 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,12) 0.0485 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,13) -179.9307 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,1) -179.2144 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,16) -0.1698 calculate D2E/DX2 analytically ! ! D28 D(15,5,6,1) 0.9311 calculate D2E/DX2 analytically ! ! D29 D(15,5,6,16) 179.9757 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 -0.058849 0.258990 0.005374 2 6 0 0.083169 -0.024786 1.516038 3 6 0 1.494419 0.056892 2.055787 4 6 0 2.583993 0.343957 1.375036 5 6 0 -2.246403 1.097327 -0.882949 6 6 0 -1.495025 0.113276 -0.436846 7 1 0 0.562428 -0.440539 -0.545891 8 1 0 0.293581 1.260735 -0.211476 9 1 0 -0.541245 0.677910 2.060963 10 1 0 -0.310542 -1.015987 1.729789 11 1 0 1.578108 -0.145151 3.110186 12 1 0 3.544865 0.378110 1.852294 13 1 0 2.573500 0.556522 0.323721 14 1 0 -3.267999 0.942896 -1.173829 15 1 0 -1.869968 2.099328 -0.978146 16 1 0 -1.907631 -0.878111 -0.354864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543633 0.000000 3 C 2.580247 1.513151 0.000000 4 C 2.977886 2.531793 1.316435 0.000000 5 C 2.505458 3.527206 4.869540 5.385052 0.000000 6 C 1.509766 2.514660 3.892708 4.469286 1.316029 7 H 1.085919 2.157334 2.807984 2.896916 3.219965 8 H 1.083847 2.163595 2.834031 2.933171 2.632318 9 H 2.152590 1.086562 2.128290 3.217007 3.427840 10 H 2.159287 1.087739 2.124906 3.217705 3.878151 11 H 3.533103 2.188753 1.076839 2.064408 5.667078 12 H 4.051180 3.501248 2.085407 1.073413 6.444968 13 H 2.668170 2.821575 2.100976 1.072640 4.997998 14 H 3.486674 4.404784 5.822031 6.411026 1.073368 15 H 2.763025 3.814126 4.969446 5.334470 1.074603 16 H 2.200174 2.862119 4.273104 4.965954 2.072678 6 7 8 9 10 6 C 0.000000 7 H 2.133475 0.000000 8 H 2.136953 1.754550 0.000000 9 H 2.732683 3.043799 2.490100 0.000000 10 H 2.715243 2.504383 3.052366 1.741317 0.000000 11 H 4.700252 3.806016 3.828834 2.503989 2.496167 12 H 5.541732 3.913618 3.950825 4.102404 4.101545 13 H 4.162671 2.407232 2.445482 3.568526 3.573165 14 H 2.091615 4.120725 3.702972 4.239019 4.584188 15 H 2.092365 3.543208 2.443761 3.608617 4.412472 16 H 1.076946 2.515781 3.072549 3.181891 2.629731 11 12 13 14 15 11 H 0.000000 12 H 2.392536 0.000000 13 H 3.040977 1.819867 0.000000 14 H 6.559070 7.476063 6.042769 0.000000 15 H 5.800119 6.347787 4.880524 1.824861 0.000000 16 H 4.969324 6.014928 4.753860 2.416066 3.042210 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 -0.403791 -0.357502 0.283818 2 6 0 0.531339 0.816640 -0.076355 3 6 0 1.998363 0.461243 -0.182004 4 6 0 2.537110 -0.726599 -0.003721 5 6 0 -2.813079 -0.257440 -0.396358 6 6 0 -1.834209 0.110691 0.402532 7 1 0 -0.084046 -0.787475 1.228332 8 1 0 -0.330001 -1.127609 -0.475270 9 1 0 0.205293 1.242141 -1.021479 10 1 0 0.419758 1.601070 0.668894 11 1 0 2.638417 1.290363 -0.431952 12 1 0 3.595246 -0.877623 -0.102490 13 1 0 1.959529 -1.595399 0.245568 14 1 0 -3.812596 0.114947 -0.276304 15 1 0 -2.655926 -0.949303 -1.203451 16 1 0 -2.030071 0.806694 1.200674 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5476953 1.5419483 1.4521103 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 215.3694679326 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: anti3input.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) = -231.690970534 A.U. after 1 cycles Convg = 0.1002D-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. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 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. 22 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.47 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10020 -1.05219 -0.97381 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74046 -0.65814 -0.64114 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56299 -0.50649 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36353 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30168 Alpha virt. eigenvalues -- 0.31643 0.33334 0.34886 0.37020 0.37758 Alpha virt. eigenvalues -- 0.38552 0.40317 0.42087 0.51826 0.52919 Alpha virt. eigenvalues -- 0.60227 0.61153 0.87163 0.89733 0.92708 Alpha virt. eigenvalues -- 0.96657 0.97534 0.99315 1.03590 1.07127 Alpha virt. eigenvalues -- 1.07810 1.09916 1.11737 1.12618 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20396 1.29478 1.33210 1.33786 Alpha virt. eigenvalues -- 1.36370 1.39250 1.39777 1.40970 1.43595 Alpha virt. eigenvalues -- 1.44924 1.49759 1.62174 1.63103 1.67518 Alpha virt. eigenvalues -- 1.73420 1.76180 1.99739 2.08577 2.22870 Alpha virt. eigenvalues -- 2.62217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442628 0.243065 -0.065717 -0.004996 -0.080883 0.281969 2 C 0.243065 5.454848 0.270230 -0.070843 0.000864 -0.087204 3 C -0.065717 0.270230 5.243192 0.546098 -0.000027 0.003910 4 C -0.004996 -0.070843 0.546098 5.208905 0.000000 -0.000019 5 C -0.080883 0.000864 -0.000027 0.000000 5.195993 0.545353 6 C 0.281969 -0.087204 0.003910 -0.000019 0.545353 5.262776 7 H 0.385751 -0.049098 0.000399 0.000796 0.001044 -0.046814 8 H 0.391876 -0.042654 -0.000168 0.000924 0.001750 -0.048459 9 H -0.043927 0.381408 -0.046856 0.000891 0.000935 0.000277 10 H -0.044981 0.384068 -0.048975 0.001085 0.000220 -0.000281 11 H 0.002252 -0.041559 0.403695 -0.044316 0.000000 -0.000037 12 H 0.000052 0.002538 -0.051184 0.397244 0.000000 0.000000 13 H 0.000926 -0.002890 -0.051096 0.398957 -0.000001 0.000034 14 H 0.002644 -0.000070 0.000001 0.000000 0.395949 -0.051242 15 H -0.001941 0.000070 -0.000002 0.000000 0.399761 -0.054691 16 H -0.040232 -0.000212 -0.000039 0.000000 -0.041042 0.398015 7 8 9 10 11 12 1 C 0.385751 0.391876 -0.043927 -0.044981 0.002252 0.000052 2 C -0.049098 -0.042654 0.381408 0.384068 -0.041559 0.002538 3 C 0.000399 -0.000168 -0.046856 -0.048975 0.403695 -0.051184 4 C 0.000796 0.000924 0.000891 0.001085 -0.044316 0.397244 5 C 0.001044 0.001750 0.000935 0.000220 0.000000 0.000000 6 C -0.046814 -0.048459 0.000277 -0.000281 -0.000037 0.000000 7 H 0.505964 -0.024285 0.003379 -0.001966 -0.000012 -0.000017 8 H -0.024285 0.493000 -0.002017 0.003087 -0.000008 -0.000016 9 H 0.003379 -0.002017 0.503690 -0.027955 -0.000704 -0.000050 10 H -0.001966 0.003087 -0.027955 0.515683 -0.000779 -0.000052 11 H -0.000012 -0.000008 -0.000704 -0.000779 0.461674 -0.002688 12 H -0.000017 -0.000016 -0.000050 -0.000052 -0.002688 0.465271 13 H 0.000506 0.000387 0.000057 0.000055 0.002227 -0.022200 14 H -0.000061 0.000056 -0.000011 0.000000 0.000000 0.000000 15 H 0.000060 0.002216 0.000070 0.000004 0.000000 0.000000 16 H -0.000627 0.002181 0.000202 0.001523 0.000000 0.000000 13 14 15 16 1 C 0.000926 0.002644 -0.001941 -0.040232 2 C -0.002890 -0.000070 0.000070 -0.000212 3 C -0.051096 0.000001 -0.000002 -0.000039 4 C 0.398957 0.000000 0.000000 0.000000 5 C -0.000001 0.395949 0.399761 -0.041042 6 C 0.000034 -0.051242 -0.054691 0.398015 7 H 0.000506 -0.000061 0.000060 -0.000627 8 H 0.000387 0.000056 0.002216 0.002181 9 H 0.000057 -0.000011 0.000070 0.000202 10 H 0.000055 0.000000 0.000004 0.001523 11 H 0.002227 0.000000 0.000000 0.000000 12 H -0.022200 0.000000 0.000000 0.000000 13 H 0.464359 0.000000 0.000000 0.000000 14 H 0.000000 0.466396 -0.021586 -0.002105 15 H 0.000000 -0.021586 0.468373 0.002308 16 H 0.000000 -0.002105 0.002308 0.459709 Mulliken atomic charges: 1 1 C -0.468484 2 C -0.442561 3 C -0.203458 4 C -0.434725 5 C -0.419918 6 C -0.203586 7 H 0.224982 8 H 0.222132 9 H 0.230610 10 H 0.219266 11 H 0.220254 12 H 0.211101 13 H 0.208680 14 H 0.210030 15 H 0.205358 16 H 0.220319 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021370 2 C 0.007316 3 C 0.016796 4 C -0.014944 5 C -0.004530 6 C 0.016733 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.053135 2 C 0.082113 3 C 0.049088 4 C -0.158707 5 C -0.142180 6 C 0.045675 7 H -0.016083 8 H -0.015346 9 H -0.018167 10 H -0.023085 11 H -0.008473 12 H 0.028997 13 H 0.045826 14 H 0.029399 15 H 0.037179 16 H 0.010629 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C 0.040861 3 C 0.040616 4 C -0.083884 5 C -0.075602 6 C 0.056303 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 851.0207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0283 Y= 0.2913 Z= 0.0434 Tot= 0.2958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4138 YY= -38.1387 ZZ= -40.2073 XY= -0.2805 XZ= -0.0030 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5061 YY= 0.7813 ZZ= -1.2874 XY= -0.2805 XZ= -0.0030 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6007 YYY= 0.0920 ZZZ= 0.7311 XYY= 4.4992 XXY= 2.5070 XXZ= -3.7616 XZZ= -4.2617 YZZ= 0.6319 YYZ= -0.0362 XYZ= -5.0345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0183 YYYY= -142.4509 ZZZZ= -81.5448 XXXY= -13.2922 XXXZ= 0.6630 YYYX= -0.3552 YYYZ= 1.4760 ZZZX= 1.0823 ZZZY= 1.7967 XXYY= -182.6029 XXZZ= -185.1388 YYZZ= -35.7225 XXYZ= 5.6795 YYXZ= 0.7724 ZZXY= 1.9147 N-N= 2.153694679326D+02 E-N=-9.689064241710D+02 KE= 2.312799332790D+02 Exact polarizability: 74.914 -4.636 54.140 7.103 3.149 40.369 Approx polarizability: 53.929 -3.912 49.670 6.228 3.081 37.586 Full mass-weighted force constant matrix: Low frequencies --- -4.2634 -1.9088 -0.9201 -0.0005 -0.0004 0.0007 Low frequencies --- 86.0758 98.4793 153.7756 Diagonal vibrational polarizability: 1.0329658 1.9580815 3.8870838 Diagonal vibrational hyperpolarizability: 9.0566357 4.0290188 -19.2545899 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 -- 86.0758 98.4793 153.7756 Red. masses -- 2.4073 2.7248 1.6133 Frc consts -- 0.0105 0.0156 0.0225 IR Inten -- 0.0277 0.0513 0.0679 Raman Activ -- 15.3491 3.3030 4.7873 Depolar (P) -- 0.7499 0.7327 0.7498 Depolar (U) -- 0.8571 0.8457 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.02 0.00 0.02 0.26 0.00 0.03 -0.04 2 6 0.06 0.08 0.08 -0.04 0.00 0.07 0.03 0.05 0.14 3 6 0.04 -0.01 0.09 -0.05 -0.01 -0.08 -0.01 -0.04 -0.14 4 6 -0.06 -0.08 -0.13 -0.04 -0.02 -0.12 -0.01 0.00 0.07 5 6 -0.02 -0.19 0.04 0.15 0.02 -0.18 -0.01 -0.04 -0.01 6 6 -0.01 0.11 -0.11 -0.02 -0.01 0.05 -0.01 0.00 -0.03 7 1 -0.08 0.12 0.06 -0.03 0.22 0.36 -0.04 -0.11 -0.09 8 1 0.04 0.09 0.04 0.08 -0.12 0.41 0.03 0.13 -0.15 9 1 0.10 0.14 0.10 -0.14 -0.08 0.07 -0.05 0.30 0.28 10 1 0.09 0.05 0.12 0.04 0.06 0.02 0.18 -0.12 0.34 11 1 0.11 -0.01 0.27 -0.07 -0.03 -0.18 -0.04 -0.13 -0.52 12 1 -0.07 -0.15 -0.12 -0.06 -0.03 -0.25 -0.04 -0.07 -0.13 13 1 -0.14 -0.09 -0.32 -0.02 0.00 -0.02 0.02 0.09 0.46 14 1 -0.03 -0.21 -0.05 0.12 0.00 -0.37 -0.02 -0.08 0.01 15 1 0.00 -0.44 0.25 0.32 0.05 -0.17 0.00 -0.04 0.00 16 1 -0.03 0.34 -0.31 -0.19 -0.05 0.04 -0.01 0.00 -0.03 4 5 6 A A A Frequencies -- 216.4078 346.4161 469.4000 Red. masses -- 2.4417 2.5577 2.1111 Frc consts -- 0.0674 0.1808 0.2741 IR Inten -- 0.1282 0.4936 0.9524 Raman Activ -- 2.8970 4.6526 2.5989 Depolar (P) -- 0.6707 0.4548 0.2965 Depolar (U) -- 0.8029 0.6252 0.4574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.06 -0.09 0.15 0.01 -0.09 0.02 -0.09 2 6 -0.02 -0.14 0.08 0.07 0.04 -0.03 -0.06 -0.05 -0.02 3 6 0.01 -0.01 -0.01 0.09 -0.07 0.00 -0.08 -0.05 0.01 4 6 0.21 0.08 -0.05 0.19 -0.04 -0.02 0.04 0.00 0.01 5 6 -0.09 0.05 0.00 -0.11 -0.04 -0.03 0.17 -0.04 0.01 6 6 -0.03 0.10 -0.09 -0.18 -0.03 0.07 -0.01 0.14 0.13 7 1 -0.19 -0.08 0.12 -0.08 0.15 0.01 0.01 -0.26 -0.25 8 1 -0.08 -0.15 0.11 -0.08 0.12 0.04 -0.33 0.18 -0.28 9 1 -0.06 -0.09 0.12 0.16 0.02 -0.07 -0.04 0.02 0.01 10 1 -0.01 -0.16 0.11 0.16 0.11 -0.09 -0.03 -0.08 0.02 11 1 -0.13 0.08 -0.06 0.08 -0.06 0.01 -0.11 -0.01 0.07 12 1 0.23 0.25 -0.14 0.20 0.07 -0.04 0.07 0.15 0.06 13 1 0.36 -0.01 0.00 0.27 -0.10 -0.02 0.14 -0.09 -0.06 14 1 -0.03 0.26 -0.10 -0.20 -0.34 0.08 0.07 -0.23 -0.28 15 1 -0.21 -0.20 0.19 0.07 0.24 -0.24 0.51 -0.10 0.12 16 1 0.06 0.35 -0.29 -0.35 -0.32 0.28 -0.03 0.17 0.09 7 8 9 A A A Frequencies -- 604.3885 622.5564 708.9547 Red. masses -- 2.5195 1.1987 1.5281 Frc consts -- 0.5422 0.2737 0.4525 IR Inten -- 1.2254 14.6892 12.6165 Raman Activ -- 2.1875 15.6853 12.6669 Depolar (P) -- 0.5967 0.7454 0.5501 Depolar (U) -- 0.7474 0.8541 0.7098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.02 0.01 0.01 0.02 0.00 0.01 -0.01 2 6 0.11 -0.10 0.00 -0.01 0.01 -0.02 0.00 -0.11 0.02 3 6 0.21 0.15 -0.07 -0.02 -0.03 -0.12 -0.04 0.01 0.00 4 6 -0.07 0.06 0.00 0.01 0.00 0.03 -0.03 0.03 0.00 5 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.03 -0.01 0.03 6 6 -0.10 0.05 0.07 0.00 -0.01 0.00 0.07 0.12 -0.11 7 1 -0.12 -0.23 -0.02 0.04 0.11 0.05 -0.21 0.13 0.13 8 1 -0.26 -0.06 -0.04 0.02 -0.07 0.09 0.01 -0.14 0.15 9 1 0.02 -0.10 0.04 -0.17 0.31 0.17 -0.02 -0.06 0.05 10 1 0.05 -0.13 0.02 0.23 -0.20 0.24 -0.02 -0.13 0.05 11 1 0.20 0.17 -0.02 0.04 0.06 0.31 -0.09 0.05 0.01 12 1 -0.12 -0.39 0.17 0.08 0.14 0.61 -0.03 0.03 0.01 13 1 -0.48 0.31 -0.05 -0.03 -0.09 -0.38 -0.04 0.03 -0.01 14 1 -0.07 -0.11 -0.17 0.01 0.04 -0.01 -0.11 -0.53 0.47 15 1 0.16 -0.02 0.02 -0.03 -0.01 0.00 0.11 0.34 -0.26 16 1 -0.13 0.04 0.07 0.00 0.00 -0.01 0.01 -0.22 0.17 10 11 12 A A A Frequencies -- 867.5099 953.4282 1010.0301 Red. masses -- 1.2664 3.3021 2.2820 Frc consts -- 0.5615 1.7685 1.3716 IR Inten -- 0.3798 3.3571 2.5459 Raman Activ -- 1.7562 5.1123 9.5745 Depolar (P) -- 0.6601 0.2448 0.1888 Depolar (U) -- 0.7953 0.3934 0.3176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.08 0.16 0.05 -0.03 -0.18 0.18 -0.01 2 6 -0.02 0.00 -0.08 0.26 -0.17 -0.03 0.05 -0.12 0.01 3 6 0.03 0.02 0.07 -0.18 -0.01 0.04 -0.02 0.00 0.01 4 6 0.01 -0.01 0.00 -0.13 0.10 0.00 0.00 0.04 -0.01 5 6 0.01 0.01 0.01 -0.08 0.00 -0.02 0.11 -0.04 0.01 6 6 -0.01 -0.01 0.04 -0.09 0.01 0.06 0.08 -0.12 -0.01 7 1 0.05 0.46 0.11 0.23 0.05 -0.05 -0.20 0.13 -0.02 8 1 -0.02 -0.38 0.29 0.07 -0.01 0.01 -0.25 0.13 0.02 9 1 0.09 0.43 0.08 0.38 0.01 0.01 0.18 -0.01 0.01 10 1 -0.07 -0.32 0.26 0.36 -0.20 0.02 0.18 -0.08 -0.01 11 1 0.02 -0.01 -0.06 -0.25 0.03 0.01 -0.19 0.13 0.00 12 1 -0.03 -0.09 -0.26 -0.10 0.42 -0.15 -0.02 -0.11 0.00 13 1 0.00 0.04 0.14 0.11 -0.04 0.02 -0.16 0.15 -0.01 14 1 0.00 0.02 -0.13 -0.10 0.05 -0.29 0.33 0.48 0.24 15 1 0.12 -0.02 0.06 0.05 -0.06 0.06 -0.37 -0.06 -0.06 16 1 0.08 0.02 0.03 -0.13 0.06 0.02 -0.08 -0.08 -0.09 13 14 15 A A A Frequencies -- 1062.7715 1097.5976 1112.1977 Red. masses -- 2.5086 1.3322 1.2428 Frc consts -- 1.6694 0.9456 0.9058 IR Inten -- 1.8824 29.4450 91.2413 Raman Activ -- 9.8505 0.5236 0.8102 Depolar (P) -- 0.6830 0.1648 0.7434 Depolar (U) -- 0.8117 0.2829 0.8528 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.16 -0.03 0.03 -0.02 0.08 0.00 0.01 0.00 2 6 -0.18 -0.16 0.03 -0.01 0.01 -0.09 0.00 -0.01 -0.01 3 6 0.04 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.01 4 6 0.08 -0.02 0.00 0.00 0.01 0.10 0.00 -0.01 -0.04 5 6 -0.04 0.00 -0.02 0.03 0.00 -0.05 0.03 0.10 -0.09 6 6 -0.04 0.02 0.02 -0.01 0.03 0.00 0.00 -0.01 0.01 7 1 0.34 0.13 -0.10 0.21 -0.21 -0.07 0.02 0.02 0.00 8 1 0.19 0.21 -0.08 -0.25 0.10 -0.08 0.00 0.01 -0.01 9 1 -0.23 -0.10 0.08 -0.13 0.20 0.05 0.01 0.01 0.00 10 1 -0.19 -0.23 0.09 0.08 -0.16 0.11 0.01 -0.02 0.01 11 1 -0.22 0.19 -0.02 0.06 -0.06 -0.09 0.00 0.02 0.08 12 1 0.02 -0.48 0.02 -0.06 -0.03 -0.50 0.01 0.02 0.13 13 1 -0.27 0.20 -0.02 0.01 -0.13 -0.39 0.02 0.06 0.23 14 1 -0.05 0.03 -0.10 0.04 -0.07 0.33 -0.09 -0.33 0.28 15 1 -0.03 -0.02 0.00 -0.26 -0.05 -0.06 -0.18 -0.60 0.47 16 1 -0.12 0.06 -0.02 -0.25 0.05 -0.08 -0.07 -0.23 0.18 16 17 18 A A A Frequencies -- 1117.4858 1164.7881 1171.2226 Red. masses -- 1.2622 1.1543 1.2493 Frc consts -- 0.9287 0.9227 1.0097 IR Inten -- 27.9283 3.1233 2.1142 Raman Activ -- 2.0862 2.0669 6.8471 Depolar (P) -- 0.6373 0.7211 0.7031 Depolar (U) -- 0.7785 0.8380 0.8257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.05 0.00 0.00 -0.01 -0.02 0.01 -0.01 2 6 0.01 0.00 0.06 0.00 0.00 0.01 0.01 0.00 0.02 3 6 -0.01 -0.01 -0.03 0.01 0.01 0.07 -0.02 -0.02 -0.06 4 6 0.02 0.03 0.10 -0.01 -0.01 -0.05 0.02 0.02 0.03 5 6 -0.01 0.04 0.01 0.02 0.02 -0.03 0.00 0.06 -0.03 6 6 0.01 -0.03 -0.01 -0.02 -0.04 0.04 -0.01 -0.09 0.05 7 1 -0.16 0.15 0.06 0.09 0.03 -0.02 -0.03 0.03 0.00 8 1 0.18 -0.06 0.05 -0.06 -0.04 0.03 0.07 -0.01 0.01 9 1 0.09 -0.15 -0.04 0.13 0.02 -0.02 0.03 -0.04 -0.01 10 1 -0.03 0.13 -0.08 -0.10 -0.01 0.01 0.11 0.08 -0.05 11 1 -0.09 -0.02 -0.27 -0.09 -0.13 -0.63 -0.03 0.12 0.40 12 1 -0.03 -0.10 -0.21 0.05 0.08 0.44 -0.03 -0.12 -0.24 13 1 -0.13 -0.09 -0.66 -0.03 -0.04 -0.20 -0.05 0.08 0.08 14 1 -0.07 -0.07 -0.16 -0.04 -0.19 0.22 -0.13 -0.38 0.21 15 1 0.15 -0.19 0.23 -0.04 0.07 -0.08 0.12 0.11 -0.06 16 1 0.19 -0.15 0.15 0.02 0.32 -0.26 0.25 0.49 -0.39 19 20 21 A A A Frequencies -- 1227.0504 1259.9251 1374.6751 Red. masses -- 1.5598 1.6661 1.2975 Frc consts -- 1.3837 1.5583 1.4446 IR Inten -- 0.8225 2.6159 0.9315 Raman Activ -- 1.9633 1.0935 4.4217 Depolar (P) -- 0.4001 0.3129 0.6889 Depolar (U) -- 0.5716 0.4766 0.8158 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.07 0.04 -0.09 -0.07 0.03 -0.03 -0.07 2 6 -0.02 -0.06 0.08 0.03 0.07 0.09 0.00 0.01 -0.03 3 6 0.09 0.05 -0.07 -0.06 -0.04 -0.07 -0.01 0.01 0.05 4 6 -0.09 -0.02 0.03 0.05 0.01 0.01 0.01 0.00 -0.01 5 6 0.03 0.00 -0.02 0.05 -0.04 -0.03 0.06 -0.02 -0.01 6 6 -0.03 -0.01 0.04 -0.06 0.08 0.05 -0.08 0.03 0.06 7 1 -0.04 0.18 0.00 0.21 0.18 -0.01 -0.48 -0.01 0.11 8 1 -0.01 -0.08 0.07 -0.09 -0.29 0.12 0.51 -0.04 -0.02 9 1 -0.11 -0.23 0.03 0.38 -0.08 -0.11 -0.43 -0.08 0.08 10 1 -0.38 -0.06 0.01 -0.28 0.17 -0.07 0.38 0.07 -0.05 11 1 0.42 -0.15 0.10 -0.15 0.10 0.17 -0.02 -0.02 -0.07 12 1 -0.03 0.45 -0.11 0.02 -0.22 0.04 0.00 -0.04 -0.02 13 1 0.33 -0.30 -0.01 -0.15 0.12 -0.06 -0.02 0.02 0.00 14 1 0.07 0.06 0.11 0.15 0.15 0.23 0.14 0.13 0.18 15 1 -0.12 -0.03 -0.02 -0.29 -0.01 -0.11 -0.13 -0.01 -0.04 16 1 -0.11 0.10 -0.07 -0.37 0.03 0.02 -0.13 0.10 0.00 22 23 24 A A A Frequencies -- 1437.0634 1452.8118 1471.8433 Red. masses -- 1.3403 1.1169 1.2394 Frc consts -- 1.6308 1.3890 1.5819 IR Inten -- 2.2273 0.1892 1.3840 Raman Activ -- 5.1422 39.8133 7.2634 Depolar (P) -- 0.4959 0.6532 0.5819 Depolar (U) -- 0.6630 0.7902 0.7357 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 -0.02 0.00 -0.01 0.04 0.02 0.02 0.04 2 6 0.07 0.05 -0.02 -0.02 -0.01 -0.04 0.00 -0.01 -0.02 3 6 -0.06 -0.03 0.01 0.01 0.00 -0.03 -0.02 -0.03 -0.01 4 6 0.04 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.01 5 6 -0.01 0.03 0.02 0.02 0.03 0.05 0.00 -0.06 -0.07 6 6 0.02 -0.05 0.00 -0.02 -0.02 -0.02 -0.03 0.05 0.06 7 1 -0.54 -0.19 0.09 -0.28 -0.17 0.06 -0.23 -0.13 0.06 8 1 -0.47 -0.14 0.12 0.45 0.19 -0.12 0.11 0.12 -0.04 9 1 -0.28 -0.07 0.05 0.47 0.23 -0.10 0.22 0.12 -0.05 10 1 -0.39 -0.12 0.08 -0.31 -0.18 0.08 -0.28 -0.14 0.07 11 1 0.06 -0.12 0.02 -0.01 0.04 0.03 0.20 -0.19 0.04 12 1 0.02 -0.11 0.02 0.00 0.02 0.00 0.01 0.00 0.01 13 1 -0.10 0.10 -0.01 0.02 -0.03 -0.02 -0.10 0.11 -0.02 14 1 -0.04 -0.02 -0.09 0.04 0.04 0.07 0.02 0.01 0.01 15 1 0.08 -0.02 0.07 0.20 0.03 0.10 -0.32 -0.04 -0.15 16 1 -0.19 0.01 -0.10 -0.36 0.01 -0.14 0.65 0.04 0.24 25 26 27 A A A Frequencies -- 1478.0747 1515.8778 1614.8339 Red. masses -- 1.2543 1.4323 1.1810 Frc consts -- 1.6145 1.9391 1.8145 IR Inten -- 0.8642 1.3157 1.1947 Raman Activ -- 20.8664 7.0743 26.7227 Depolar (P) -- 0.3466 0.3994 0.7049 Depolar (U) -- 0.5147 0.5708 0.8269 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.10 -0.01 0.02 -0.02 -0.03 -0.01 2 6 0.01 0.02 -0.01 0.15 0.02 -0.03 -0.01 0.02 -0.01 3 6 0.05 0.06 -0.02 -0.04 0.01 0.00 0.05 -0.05 0.00 4 6 -0.03 -0.10 0.03 0.02 -0.02 0.00 -0.01 -0.01 0.00 5 6 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.01 0.02 6 6 0.00 0.01 0.03 0.00 0.01 0.00 0.08 0.01 0.04 7 1 -0.24 -0.11 0.05 0.33 0.16 -0.05 -0.08 0.17 0.10 8 1 -0.13 -0.04 0.04 0.35 0.18 -0.12 0.06 0.13 -0.14 9 1 0.04 0.09 0.00 -0.47 -0.16 0.10 -0.01 -0.11 -0.06 10 1 -0.09 0.01 -0.01 -0.54 -0.20 0.10 -0.01 -0.09 0.10 11 1 -0.58 0.55 -0.04 -0.13 0.08 0.00 -0.14 0.09 0.00 12 1 0.00 -0.02 0.00 0.01 -0.13 0.03 0.03 0.37 -0.08 13 1 0.26 -0.30 0.03 0.04 -0.04 0.00 -0.27 0.17 -0.01 14 1 0.00 0.00 -0.02 0.02 0.01 0.05 -0.18 -0.30 -0.43 15 1 -0.12 -0.02 -0.05 0.02 0.01 -0.01 -0.47 0.04 -0.12 16 1 0.20 0.01 0.07 0.05 0.01 0.01 -0.23 0.03 -0.05 28 29 30 A A A Frequencies -- 1617.1788 1645.5556 1656.1704 Red. masses -- 1.1948 1.0710 1.0983 Frc consts -- 1.8410 1.7087 1.7749 IR Inten -- 2.4293 5.3081 5.9582 Raman Activ -- 14.0067 15.9093 1.8166 Depolar (P) -- 0.3433 0.7467 0.5746 Depolar (U) -- 0.5111 0.8550 0.7298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.04 -0.07 0.01 2 6 0.01 -0.04 0.00 0.02 -0.06 0.01 0.01 -0.03 0.01 3 6 -0.06 0.07 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 4 6 0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.06 0.00 0.03 0.01 0.00 0.00 -0.02 -0.01 0.00 7 1 -0.05 0.00 0.00 0.04 -0.12 -0.07 -0.14 0.56 0.34 8 1 0.08 0.00 0.01 0.08 -0.09 0.10 -0.29 0.39 -0.46 9 1 0.06 0.13 0.06 -0.15 0.56 0.32 -0.01 0.15 0.08 10 1 0.03 0.09 -0.11 -0.24 0.39 -0.47 -0.03 0.11 -0.13 11 1 0.21 -0.13 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 12 1 -0.05 -0.54 0.12 0.03 0.19 -0.04 0.00 -0.05 0.01 13 1 0.40 -0.26 0.00 -0.17 0.11 0.00 0.04 -0.03 0.00 14 1 -0.13 -0.22 -0.33 -0.02 -0.03 -0.04 0.03 0.06 0.09 15 1 -0.35 0.03 -0.08 -0.04 0.00 -0.01 0.10 0.00 0.02 16 1 -0.16 0.02 -0.03 -0.03 0.00 -0.01 0.03 0.01 -0.01 31 32 33 A A A Frequencies -- 1857.5529 1858.3549 3184.0869 Red. masses -- 4.0088 3.8601 1.0606 Frc consts -- 8.1498 7.8542 6.3356 IR Inten -- 13.6855 7.5589 18.3789 Raman Activ -- 12.8237 26.9522 112.0475 Depolar (P) -- 0.3416 0.0736 0.1484 Depolar (U) -- 0.5092 0.1372 0.2584 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 -0.03 0.00 -0.01 0.00 0.01 0.00 2 6 0.02 -0.01 0.00 0.01 -0.03 0.00 0.02 -0.06 -0.01 3 6 -0.09 0.14 -0.02 -0.18 0.28 -0.04 0.00 0.00 0.00 4 6 0.07 -0.14 0.02 0.14 -0.27 0.04 0.00 0.00 0.00 5 6 0.24 0.08 0.19 -0.12 -0.04 -0.09 0.00 0.00 0.00 6 6 -0.28 -0.07 -0.18 0.14 0.03 0.09 0.00 0.00 0.00 7 1 0.14 -0.02 -0.03 -0.05 0.00 0.00 0.03 -0.03 0.08 8 1 -0.13 0.00 0.00 0.08 -0.01 0.01 0.01 -0.08 -0.08 9 1 0.05 -0.05 -0.02 0.16 -0.06 -0.06 -0.14 0.17 -0.43 10 1 0.07 -0.03 0.03 0.17 -0.04 0.04 -0.08 0.60 0.60 11 1 0.17 -0.03 -0.01 0.35 -0.06 -0.03 -0.03 -0.05 0.01 12 1 0.13 0.16 -0.05 0.25 0.33 -0.10 -0.01 0.00 0.00 13 1 -0.24 0.04 0.03 -0.47 0.08 0.04 0.01 0.01 0.00 14 1 0.09 -0.28 -0.31 -0.05 0.14 0.15 0.00 0.00 0.00 15 1 -0.44 0.16 0.05 0.22 -0.08 -0.02 0.00 0.00 0.00 16 1 0.34 -0.13 -0.04 -0.17 0.06 0.02 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 3200.6574 3212.3619 3251.5379 Red. masses -- 1.0680 1.0894 1.1019 Frc consts -- 6.4462 6.6235 6.8636 IR Inten -- 14.6310 19.8819 20.3833 Raman Activ -- 95.2789 63.5153 19.8231 Depolar (P) -- 0.3484 0.7440 0.6513 Depolar (U) -- 0.5168 0.8532 0.7888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.04 -0.01 0.03 0.01 -0.01 -0.03 -0.08 2 6 0.00 0.01 0.03 -0.02 0.00 -0.08 0.00 0.00 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.25 -0.32 0.74 0.05 -0.07 0.18 0.14 -0.20 0.41 8 1 0.02 -0.25 -0.27 0.03 -0.29 -0.30 -0.05 0.58 0.57 9 1 -0.08 0.10 -0.22 0.24 -0.31 0.70 0.07 -0.09 0.20 10 1 0.03 -0.20 -0.19 -0.05 0.27 0.24 -0.02 0.13 0.12 11 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 15 1 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.02 -0.02 16 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.03 -0.11 -0.12 37 38 39 A A A Frequencies -- 3303.5698 3303.7871 3316.1818 Red. masses -- 1.0735 1.0769 1.0835 Frc consts -- 6.9030 6.9257 7.0203 IR Inten -- 15.0394 27.5358 5.6495 Raman Activ -- 31.1426 53.9179 126.6131 Depolar (P) -- 0.4947 0.6691 0.1576 Depolar (U) -- 0.6620 0.8017 0.2723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 -0.04 -0.05 0.02 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 5 6 0.03 0.01 0.02 -0.02 0.00 -0.01 -0.03 -0.03 -0.04 6 6 -0.01 0.03 0.04 0.01 -0.02 -0.02 0.00 0.04 0.04 7 1 -0.02 0.03 -0.05 0.01 -0.02 0.03 -0.02 0.02 -0.04 8 1 0.01 -0.08 -0.08 -0.01 0.05 0.05 0.00 -0.03 -0.03 9 1 -0.01 0.01 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.01 0.04 0.03 0.00 -0.02 -0.01 11 1 0.28 0.37 -0.11 0.46 0.59 -0.18 -0.01 -0.01 0.00 12 1 -0.19 0.02 0.02 -0.31 0.04 0.03 0.02 0.00 0.00 13 1 0.05 0.07 -0.02 0.08 0.11 -0.03 -0.01 -0.01 0.00 14 1 -0.39 0.15 0.05 0.25 -0.10 -0.03 0.37 -0.14 -0.05 15 1 0.05 -0.22 -0.26 -0.04 0.15 0.17 -0.10 0.44 0.51 16 1 0.12 -0.41 -0.48 -0.07 0.25 0.29 0.11 -0.39 -0.45 40 41 42 A A A Frequencies -- 3327.9662 3385.8666 3395.3217 Red. masses -- 1.0730 1.1140 1.1134 Frc consts -- 7.0020 7.5241 7.5625 IR Inten -- 8.1864 22.7195 23.3248 Raman Activ -- 155.1631 71.0280 57.7494 Depolar (P) -- 0.1241 0.5882 0.6639 Depolar (U) -- 0.2207 0.7407 0.7980 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.01 0.01 0.00 4 6 -0.03 0.06 -0.01 0.00 0.00 0.00 0.09 0.04 -0.02 5 6 0.00 0.00 0.00 -0.07 0.05 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.01 9 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.22 0.29 -0.09 0.00 0.00 0.00 -0.07 -0.10 0.03 12 1 0.65 -0.08 -0.06 0.01 0.00 0.00 -0.64 0.10 0.06 13 1 -0.36 -0.52 0.15 0.01 0.01 0.00 -0.40 -0.60 0.17 14 1 -0.01 0.00 0.00 0.72 -0.26 -0.08 0.01 0.00 0.00 15 1 0.00 -0.01 -0.01 0.08 -0.39 -0.46 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.03 -0.11 -0.13 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 156.285841170.429141242.84028 X 0.99999 -0.00381 0.00287 Y 0.00373 0.99958 0.02879 Z -0.00298 -0.02878 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.55420 0.07400 0.06969 Rotational constants (GHZ): 11.54770 1.54195 1.45211 Zero-point vibrational energy 402015.8 (Joules/Mol) 96.08408 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 123.84 141.69 221.25 311.36 498.41 (Kelvin) 675.36 869.58 895.72 1020.03 1248.15 1371.77 1453.21 1529.09 1579.20 1600.20 1607.81 1675.87 1685.13 1765.45 1812.75 1977.85 2067.61 2090.27 2117.65 2126.62 2181.01 2323.38 2326.76 2367.58 2382.86 2672.60 2673.75 4581.19 4605.03 4621.87 4678.23 4753.09 4753.41 4771.24 4788.20 4871.50 4885.10 Zero-point correction= 0.153120 (Hartree/Particle) Thermal correction to Energy= 0.160009 Thermal correction to Enthalpy= 0.160953 Thermal correction to Gibbs Free Energy= 0.122056 Sum of electronic and zero-point Energies= -231.537851 Sum of electronic and thermal Energies= -231.530962 Sum of electronic and thermal Enthalpies= -231.530018 Sum of electronic and thermal Free Energies= -231.568914 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.407 23.348 81.865 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.922 Vibrational 98.630 17.387 15.814 Vibration 1 0.601 1.959 3.747 Vibration 2 0.604 1.950 3.484 Vibration 3 0.619 1.898 2.625 Vibration 4 0.645 1.816 1.989 Vibration 5 0.724 1.583 1.182 Vibration 6 0.827 1.318 0.739 Vibration 7 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.721420D-56 -56.141812 -129.271299 Total V=0 0.194189D+15 14.288226 32.899855 Vib (Bot) 0.144612D-68 -68.839796 -158.509487 Vib (Bot) 1 0.239025D+01 0.378443 0.871397 Vib (Bot) 2 0.208458D+01 0.319018 0.734566 Vib (Bot) 3 0.131715D+01 0.119635 0.275470 Vib (Bot) 4 0.915399D+00 -0.038390 -0.088395 Vib (Bot) 5 0.533830D+00 -0.272597 -0.627679 Vib (Bot) 6 0.359522D+00 -0.444275 -1.022981 Vib (Bot) 7 0.245943D+00 -0.609165 -1.402654 Vib (V=0) 0.389262D+02 1.590242 3.661667 Vib (V=0) 1 0.294198D+01 0.468640 1.079084 Vib (V=0) 2 0.264370D+01 0.422213 0.972180 Vib (V=0) 3 0.190886D+01 0.280774 0.646506 Vib (V=0) 4 0.154305D+01 0.188380 0.433762 Vib (V=0) 5 0.123142D+01 0.090406 0.208167 Vib (V=0) 6 0.111584D+01 0.047601 0.109605 Vib (V=0) 7 0.105721D+01 0.024163 0.055638 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.170681D+06 5.232186 12.047554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027234 -0.000006075 -0.000085990 2 6 -0.000008471 0.000028066 0.000034754 3 6 -0.000010265 -0.000046688 0.000010925 4 6 -0.000002080 0.000003124 -0.000002930 5 6 -0.000014731 0.000004546 -0.000003824 6 6 -0.000013009 -0.000029914 0.000065827 7 1 0.000003184 0.000016026 0.000010011 8 1 0.000013939 -0.000003332 0.000013694 9 1 -0.000012762 0.000002468 -0.000000680 10 1 0.000013653 0.000007811 -0.000001327 11 1 -0.000000793 0.000002689 -0.000002059 12 1 0.000001485 0.000012083 -0.000002887 13 1 0.000003787 -0.000004184 -0.000006762 14 1 0.000001068 0.000007283 -0.000011732 15 1 -0.000002321 0.000004112 -0.000002107 16 1 0.000000082 0.000001985 -0.000014912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085990 RMS 0.000020507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041010 RMS 0.000010992 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 --- 0.00206 0.00220 0.00437 0.02427 0.02445 Eigenvalues --- 0.03560 0.03717 0.04487 0.05109 0.05175 Eigenvalues --- 0.05262 0.05266 0.05336 0.09071 0.09563 Eigenvalues --- 0.12448 0.12790 0.12852 0.13763 0.13954 Eigenvalues --- 0.15497 0.16217 0.16701 0.19713 0.20375 Eigenvalues --- 0.22791 0.26193 0.29922 0.32821 0.35837 Eigenvalues --- 0.36252 0.36645 0.37406 0.37753 0.38866 Eigenvalues --- 0.38877 0.39537 0.39807 0.39962 0.40697 Eigenvalues --- 0.73999 0.742911000.000001000.000001000.00000 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= 68.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038212 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91704 0.00003 0.00000 0.00016 0.00016 2.91720 R2 2.85304 0.00002 0.00000 0.00004 0.00004 2.85309 R3 2.05209 -0.00001 0.00000 -0.00006 -0.00006 2.05203 R4 2.04817 0.00000 0.00000 -0.00001 -0.00001 2.04817 R5 2.85944 -0.00001 0.00000 -0.00003 -0.00003 2.85942 R6 2.05330 0.00001 0.00000 0.00001 0.00001 2.05332 R7 2.05553 -0.00001 0.00000 -0.00003 -0.00003 2.05550 R8 2.48770 0.00001 0.00000 0.00002 0.00002 2.48772 R9 2.03493 0.00000 0.00000 -0.00001 -0.00001 2.03492 R10 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R11 2.02700 0.00001 0.00000 0.00001 0.00001 2.02701 R12 2.48693 0.00003 0.00000 0.00004 0.00004 2.48697 R13 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R14 2.03071 0.00000 0.00000 0.00001 0.00001 2.03072 R15 2.03513 0.00000 0.00000 -0.00001 -0.00001 2.03512 A1 1.93524 -0.00004 0.00000 -0.00020 -0.00020 1.93503 A2 1.90260 0.00001 0.00000 0.00003 0.00003 1.90263 A3 1.91325 -0.00001 0.00000 -0.00012 -0.00012 1.91313 A4 1.91067 0.00002 0.00000 0.00013 0.00013 1.91080 A5 1.91762 0.00003 0.00000 0.00016 0.00016 1.91778 A6 1.88366 -0.00001 0.00000 0.00001 0.00001 1.88367 A7 2.00973 -0.00001 0.00000 0.00000 0.00000 2.00973 A8 1.89551 0.00000 0.00000 -0.00003 -0.00003 1.89548 A9 1.90343 0.00001 0.00000 -0.00004 -0.00004 1.90338 A10 1.89881 0.00001 0.00000 0.00013 0.00013 1.89895 A11 1.89301 -0.00001 0.00000 -0.00007 -0.00007 1.89294 A12 1.85747 0.00000 0.00000 0.00002 0.00002 1.85749 A13 2.21335 -0.00002 0.00000 -0.00009 -0.00009 2.21326 A14 1.99504 0.00001 0.00000 0.00006 0.00006 1.99509 A15 2.07479 0.00001 0.00000 0.00003 0.00003 2.07483 A16 2.11521 0.00001 0.00000 0.00005 0.00005 2.11525 A17 2.14356 0.00000 0.00000 0.00000 0.00000 2.14356 A18 2.02442 -0.00001 0.00000 -0.00005 -0.00005 2.02437 A19 2.12667 0.00001 0.00000 0.00007 0.00007 2.12674 A20 2.12616 0.00000 0.00000 -0.00001 -0.00001 2.12615 A21 2.03035 -0.00001 0.00000 -0.00007 -0.00007 2.03029 A22 2.17759 0.00000 0.00000 -0.00003 -0.00003 2.17756 A23 2.01640 0.00001 0.00000 0.00004 0.00004 2.01644 A24 2.08909 0.00000 0.00000 -0.00001 -0.00001 2.08908 D1 3.11325 -0.00001 0.00000 -0.00045 -0.00045 3.11280 D2 -1.03633 0.00000 0.00000 -0.00030 -0.00030 -1.03663 D3 0.98113 0.00000 0.00000 -0.00032 -0.00032 0.98081 D4 1.00864 -0.00001 0.00000 -0.00051 -0.00051 1.00813 D5 -3.14093 0.00000 0.00000 -0.00036 -0.00036 -3.14129 D6 -1.12348 0.00000 0.00000 -0.00038 -0.00038 -1.12386 D7 -1.04967 -0.00001 0.00000 -0.00047 -0.00047 -1.05014 D8 1.08394 0.00000 0.00000 -0.00032 -0.00032 1.08362 D9 3.10139 0.00001 0.00000 -0.00034 -0.00034 3.10105 D10 1.99868 0.00000 0.00000 -0.00045 -0.00045 1.99823 D11 -1.12686 -0.00001 0.00000 -0.00080 -0.00080 -1.12767 D12 -2.18469 0.00000 0.00000 -0.00045 -0.00045 -2.18515 D13 0.97295 -0.00001 0.00000 -0.00081 -0.00081 0.97214 D14 -0.11901 0.00002 0.00000 -0.00027 -0.00027 -0.11928 D15 3.03863 0.00000 0.00000 -0.00062 -0.00062 3.03801 D16 0.00366 0.00001 0.00000 0.00033 0.00033 0.00399 D17 -3.13971 0.00000 0.00000 0.00006 0.00006 -3.13965 D18 -2.12818 0.00000 0.00000 0.00027 0.00027 -2.12791 D19 1.01164 0.00000 0.00000 0.00000 0.00000 1.01164 D20 2.14137 0.00000 0.00000 0.00022 0.00022 2.14159 D21 -1.00200 -0.00001 0.00000 -0.00005 -0.00005 -1.00205 D22 3.14059 -0.00001 0.00000 -0.00034 -0.00034 3.14026 D23 -0.00064 -0.00001 0.00000 -0.00030 -0.00030 -0.00093 D24 0.00085 -0.00001 0.00000 -0.00005 -0.00005 0.00080 D25 -3.14038 0.00000 0.00000 -0.00001 -0.00001 -3.14039 D26 -3.12788 -0.00001 0.00000 -0.00029 -0.00029 -3.12817 D27 -0.00296 0.00000 0.00000 0.00008 0.00008 -0.00288 D28 0.01625 -0.00001 0.00000 -0.00017 -0.00017 0.01608 D29 3.14117 0.00001 0.00000 0.00020 0.00020 3.14137 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001236 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-3.479870D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5436 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0859 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5132 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0866 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0877 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3164 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0726 -DE/DX = 0.0 ! ! R12 R(5,6) 1.316 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8808 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0108 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.621 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.4733 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.8718 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.9256 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1488 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.6049 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.0585 -DE/DX = 0.0 ! ! A10 A(3,2,9) 108.7941 -DE/DX = 0.0 ! ! A11 A(3,2,10) 108.4616 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.4252 -DE/DX = 0.0 ! ! A13 A(2,3,4) 126.8158 -DE/DX = 0.0 ! ! A14 A(2,3,11) 114.3072 -DE/DX = 0.0 ! ! A15 A(4,3,11) 118.877 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.1924 -DE/DX = 0.0 ! ! A17 A(3,4,13) 122.8167 -DE/DX = 0.0 ! ! A18 A(12,4,13) 115.991 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.8492 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.8199 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.3307 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7666 -DE/DX = 0.0 ! ! A23 A(1,6,16) 115.5311 -DE/DX = 0.0 ! ! A24 A(5,6,16) 119.696 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.3759 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -59.3771 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 56.2145 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 57.7907 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -179.9623 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -64.3707 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -60.1419 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 62.1051 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 177.6967 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 114.5157 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) -64.5646 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -125.1738 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) 55.7459 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) -6.819 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 174.1007 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.2094 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -179.8922 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) -121.9358 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 57.9625 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 122.6913 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -57.4104 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 179.9427 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -0.0365 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.0485 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.9307 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) -179.2144 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) -0.1698 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 0.9311 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 14:39:43 2009.