Entering Link 1 = C:\G03W\l1.exe PID= 4512. 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 13-Feb-2011 ****************************************** %chk=jyx_anti1_opt.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ jyx Gauchei optimasation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 C 6 B8 2 A7 1 D6 0 C 9 B9 6 A8 2 D7 0 H 9 B10 6 A9 2 D8 0 H 10 B11 9 A10 6 D9 0 H 10 B12 9 A11 6 D10 0 C 9 B13 6 A12 2 D11 0 H 14 B14 9 A13 6 D12 0 H 14 B15 9 A14 6 D13 0 Variables: B1 1.3552 B2 1.07 B3 1.07 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 2.51481 B9 1.3552 B10 1.07 B11 1.07 B12 1.07 B13 1.54 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 144.73561 A8 99.10524 A9 131.16641 A10 120. A11 120. A12 35.26439 A13 109.47122 A14 109.47122 D1 180. D2 0. D3 -180. D4 -60. D5 -180. D6 60. D7 -130.5736 D8 85.05597 D9 -149.57692 D10 30.42225 D11 0. D12 120. D13 -120. 4 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,14) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.3552 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.54 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,14) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,14) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,14) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A14 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A15 A(11,9,14) 120.0 estimate D2E/DX2 ! ! A16 A(9,10,12) 120.0 estimate D2E/DX2 ! ! A17 A(9,10,13) 120.0 estimate D2E/DX2 ! ! A18 A(12,10,13) 120.0 estimate D2E/DX2 ! ! A19 A(6,14,9) 109.4712 estimate D2E/DX2 ! ! A20 A(6,14,15) 109.4712 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.4712 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -60.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,6,14) 60.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 120.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 0.0 estimate D2E/DX2 ! ! D10 D(5,2,6,14) -120.0 estimate D2E/DX2 ! ! D11 D(2,6,14,9) 180.0 estimate D2E/DX2 ! ! D12 D(2,6,14,15) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,14,16) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,14,9) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,14,15) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,14,9) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,14,15) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,14,16) 180.0 estimate D2E/DX2 ! ! D20 D(11,9,10,12) 0.0 estimate D2E/DX2 ! ! D21 D(11,9,10,13) 179.9992 estimate D2E/DX2 ! ! D22 D(14,9,10,12) -180.0 estimate D2E/DX2 ! ! D23 D(14,9,10,13) -0.0008 estimate D2E/DX2 ! ! D24 D(10,9,14,6) 60.0 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -60.0 estimate D2E/DX2 ! ! D27 D(11,9,14,6) -120.0 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 120.0 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 1.355200 3 1 0 0.926647 0.000000 -0.535000 4 1 0 -0.926647 0.000000 -0.535000 5 1 0 0.926647 0.000000 1.890200 6 6 0 -1.333679 0.000000 2.125200 7 1 0 -1.894763 0.873651 1.866708 8 1 0 -1.138159 0.000000 3.177185 9 6 0 -3.474899 -1.257405 2.523164 10 6 0 -4.355128 -0.241005 2.353764 11 1 0 -3.706561 -2.059905 3.191914 12 1 0 -5.281775 -0.241005 2.888765 13 1 0 -4.123460 0.561502 1.685024 14 6 0 -2.141220 -1.257405 1.753164 15 1 0 -1.580136 -2.131056 2.011657 16 1 0 -2.336741 -1.257405 0.701180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 H 2.799641 2.148263 3.806812 2.732895 2.953671 8 H 3.374894 2.148263 4.247792 3.718206 2.433054 9 C 4.474634 3.875582 5.505184 4.174569 4.621182 10 C 4.956352 4.474634 6.024964 4.489713 5.307553 11 H 5.307553 4.621182 6.292831 5.085373 5.234910 12 H 6.024964 5.505184 7.093994 5.545032 6.292831 13 H 4.489712 4.174565 5.545032 3.932354 5.085368 14 C 3.039651 2.514809 4.028470 2.879575 3.318382 15 H 3.329413 2.732978 4.160628 3.384362 3.292433 16 H 2.744645 2.732978 3.709300 2.257780 3.693851 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 2.514809 2.732978 2.732978 0.000000 10 C 3.039651 2.744645 3.329413 1.355200 0.000000 11 H 3.318382 3.693851 3.292433 1.070000 2.105120 12 H 4.028470 3.709300 4.160628 2.105120 1.070000 13 H 2.879569 2.257773 3.384354 2.105120 1.070000 14 C 1.540000 2.148263 2.148263 1.540000 2.509019 15 H 2.148263 3.024610 2.468846 2.148263 3.374894 16 H 2.148263 2.468846 3.024610 2.148263 2.799641 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 3.052261 1.853294 0.000000 14 C 2.272510 3.490808 2.691159 0.000000 15 H 2.433054 4.247792 3.718206 1.070000 0.000000 16 H 2.953671 3.806813 2.732899 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.456158 0.662868 -0.329617 2 6 0 1.901281 -0.353529 0.374384 3 1 0 3.506987 0.662867 -0.531254 4 1 0 1.843432 1.465367 -0.683824 5 1 0 2.514007 -1.156027 0.728591 6 6 0 0.388873 -0.353528 0.664590 7 1 0 0.133649 0.520126 1.227164 8 1 0 0.133649 -1.227176 1.227172 9 6 0 -1.901282 -0.353532 -0.374381 10 6 0 -2.456158 0.662871 0.329611 11 1 0 -2.514008 -1.156033 -0.728582 12 1 0 -3.506987 0.662872 0.531248 13 1 0 -1.843430 1.465366 0.683822 14 6 0 -0.388873 -0.353533 -0.664587 15 1 0 -0.133649 -1.227187 -1.227162 16 1 0 -0.133649 0.520116 -1.227169 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4925912 1.6578136 1.6426174 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 216.8539544652 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) = -231.677858055 A.U. after 12 cycles Convg = 0.1725D-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 -- -11.17651 -11.17626 -11.16455 -11.16436 -11.15957 Alpha occ. eigenvalues -- -11.15955 -1.09637 -1.03917 -0.96238 -0.87073 Alpha occ. eigenvalues -- -0.76508 -0.74154 -0.65531 -0.65297 -0.58270 Alpha occ. eigenvalues -- -0.58127 -0.56531 -0.51371 -0.50680 -0.48905 Alpha occ. eigenvalues -- -0.46252 -0.35600 -0.34555 Alpha virt. eigenvalues -- 0.16121 0.19357 0.27878 0.28863 0.29003 Alpha virt. eigenvalues -- 0.31290 0.35353 0.36453 0.37938 0.38429 Alpha virt. eigenvalues -- 0.39378 0.41329 0.46713 0.50022 0.51632 Alpha virt. eigenvalues -- 0.55943 0.56108 0.86666 0.91013 0.93521 Alpha virt. eigenvalues -- 0.93639 0.98070 0.99710 1.01167 1.06003 Alpha virt. eigenvalues -- 1.09006 1.09211 1.10094 1.10159 1.13700 Alpha virt. eigenvalues -- 1.16713 1.19611 1.32414 1.32981 1.33288 Alpha virt. eigenvalues -- 1.34920 1.38910 1.38980 1.40157 1.42675 Alpha virt. eigenvalues -- 1.46179 1.49500 1.62685 1.65443 1.67319 Alpha virt. eigenvalues -- 1.74527 1.84679 1.98512 2.17280 2.20066 Alpha virt. eigenvalues -- 2.50264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.234766 0.523483 0.394770 0.400178 -0.039826 -0.091315 2 C 0.523483 5.318791 -0.048941 -0.054751 0.402368 0.262922 3 H 0.394770 -0.048941 0.459804 -0.018838 -0.001416 0.002303 4 H 0.400178 -0.054751 -0.018838 0.464794 0.001927 -0.001758 5 H -0.039826 0.402368 -0.001416 0.001927 0.440836 -0.029877 6 C -0.091315 0.262922 0.002303 -0.001758 -0.029877 5.455332 7 H -0.000990 -0.043847 -0.000027 0.000544 0.001265 0.390064 8 H 0.003197 -0.041412 -0.000046 0.000049 -0.001855 0.387986 9 C 0.000049 0.005922 0.000001 -0.000028 -0.000038 -0.085416 10 C 0.000001 0.000049 0.000000 -0.000003 -0.000001 -0.004350 11 H -0.000001 -0.000038 0.000000 0.000000 0.000001 0.001754 12 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000066 13 H -0.000003 -0.000028 0.000000 0.000017 0.000000 0.000444 14 C -0.004350 -0.085416 0.000066 0.000444 0.001754 0.244550 15 H 0.001127 -0.000921 -0.000017 0.000033 0.000060 -0.042442 16 H 0.001574 -0.001846 -0.000011 0.001801 0.000025 -0.045388 7 8 9 10 11 12 1 C -0.000990 0.003197 0.000049 0.000001 -0.000001 0.000000 2 C -0.043847 -0.041412 0.005922 0.000049 -0.000038 0.000001 3 H -0.000027 -0.000046 0.000001 0.000000 0.000000 0.000000 4 H 0.000544 0.000049 -0.000028 -0.000003 0.000000 0.000000 5 H 0.001265 -0.001855 -0.000038 -0.000001 0.000001 0.000000 6 C 0.390064 0.387986 -0.085416 -0.004350 0.001754 0.000066 7 H 0.479565 -0.021488 -0.001846 0.001574 0.000025 -0.000011 8 H -0.021488 0.489828 -0.000921 0.001127 0.000060 -0.000017 9 C -0.001846 -0.000921 5.318791 0.523483 0.402368 -0.048941 10 C 0.001574 0.001127 0.523483 5.234766 -0.039826 0.394770 11 H 0.000025 0.000060 0.402368 -0.039826 0.440836 -0.001416 12 H -0.000011 -0.000017 -0.048941 0.394770 -0.001416 0.459804 13 H 0.001801 0.000033 -0.054751 0.400178 0.001927 -0.018838 14 C -0.045388 -0.042442 0.262922 -0.091315 -0.029877 0.002303 15 H 0.002941 -0.001274 -0.041412 0.003197 -0.001855 -0.000046 16 H -0.001099 0.002941 -0.043847 -0.000990 0.001265 -0.000027 13 14 15 16 1 C -0.000003 -0.004350 0.001127 0.001574 2 C -0.000028 -0.085416 -0.000921 -0.001846 3 H 0.000000 0.000066 -0.000017 -0.000011 4 H 0.000017 0.000444 0.000033 0.001801 5 H 0.000000 0.001754 0.000060 0.000025 6 C 0.000444 0.244550 -0.042442 -0.045388 7 H 0.001801 -0.045388 0.002941 -0.001099 8 H 0.000033 -0.042442 -0.001274 0.002941 9 C -0.054751 0.262922 -0.041412 -0.043847 10 C 0.400178 -0.091315 0.003197 -0.000990 11 H 0.001927 -0.029877 -0.001855 0.001265 12 H -0.018838 0.002303 -0.000046 -0.000027 13 H 0.464794 -0.001759 0.000049 0.000544 14 C -0.001759 5.455332 0.387986 0.390064 15 H 0.000049 0.387986 0.489828 -0.021488 16 H 0.000544 0.390064 -0.021488 0.479564 Mulliken atomic charges: 1 1 C -0.422660 2 C -0.236336 3 H 0.212354 4 H 0.205590 5 H 0.224778 6 C -0.444876 7 H 0.236917 8 H 0.224233 9 C -0.236336 10 C -0.422660 11 H 0.224778 12 H 0.212354 13 H 0.205590 14 C -0.444875 15 H 0.224233 16 H 0.236917 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004716 2 C -0.011559 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.016275 7 H 0.000000 8 H 0.000000 9 C -0.011559 10 C -0.004716 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.016275 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 794.7646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3178 Z= 0.0000 Tot= 0.3178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4234 YY= -37.4525 ZZ= -40.9489 XY= 0.0000 XZ= -0.4783 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5182 YY= 1.4891 ZZ= -2.0073 XY= 0.0000 XZ= -0.4783 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.1324 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.1635 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7343 YYZ= 0.0000 XYZ= -6.5055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.8565 YYYY= -126.9143 ZZZZ= -126.1247 XXXY= 0.0000 XXXZ= -14.8238 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.6751 ZZZY= 0.0000 XXYY= -162.0009 XXZZ= -175.1038 YYZZ= -39.0854 XXYZ= 0.0000 YYXZ= -0.7782 ZZXY= 0.0000 N-N= 2.168539544652D+02 E-N=-9.718295805544D+02 KE= 2.311405003521D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008428612 0.000946273 0.053750805 2 6 -0.016547215 0.003877524 -0.048857115 3 1 -0.001059191 -0.000342808 -0.005629672 4 1 0.001308998 0.000954287 -0.005843248 5 1 0.001044669 -0.000303012 0.003198788 6 6 0.025697063 -0.010252972 -0.011783353 7 1 -0.003206763 0.007574158 0.000511129 8 1 -0.001356274 0.001877876 0.009278392 9 6 -0.023070723 0.041869136 -0.019763153 10 6 0.029235025 -0.044435369 0.011484526 11 1 0.001555816 -0.002700108 0.001305390 12 1 -0.002846193 0.004852243 -0.001134652 13 1 -0.005026964 0.003338135 -0.000596395 14 6 -0.019274403 0.002836934 0.022907655 15 1 0.006061024 -0.007310445 -0.001129532 16 1 -0.000943480 -0.002781853 -0.007699564 ------------------------------------------------------------------- Cartesian Forces: Max 0.053750805 RMS 0.016809896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042277885 RMS 0.009007223 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.57924833D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.10998623 RMS(Int)= 0.00409401 Iteration 2 RMS(Cart)= 0.00586245 RMS(Int)= 0.00025283 Iteration 3 RMS(Cart)= 0.00001830 RMS(Int)= 0.00025237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04228 0.00000 -0.07385 -0.07385 2.48710 R2 2.02201 0.00190 0.00000 0.00474 0.00474 2.02675 R3 2.02201 0.00179 0.00000 0.00447 0.00447 2.02647 R4 2.02201 0.00250 0.00000 0.00626 0.00626 2.02826 R5 2.91018 -0.00422 0.00000 -0.01359 -0.01359 2.89658 R6 2.02201 0.00774 0.00000 0.01934 0.01934 2.04135 R7 2.02201 0.00887 0.00000 0.02217 0.02217 2.04418 R8 2.91018 0.00974 0.00000 0.03139 0.03139 2.94156 R9 2.56096 -0.04228 0.00000 -0.07385 -0.07385 2.48710 R10 2.02201 0.00250 0.00000 0.00626 0.00626 2.02826 R11 2.91018 -0.00422 0.00000 -0.01359 -0.01359 2.89658 R12 2.02201 0.00190 0.00000 0.00474 0.00474 2.02675 R13 2.02201 0.00179 0.00000 0.00447 0.00447 2.02647 R14 2.02201 0.00887 0.00000 0.02217 0.02217 2.04418 R15 2.02201 0.00774 0.00000 0.01934 0.01934 2.04135 A1 2.09440 0.00343 0.00000 0.01894 0.01892 2.11332 A2 2.09440 0.00406 0.00000 0.02240 0.02238 2.11677 A3 2.09440 -0.00749 0.00000 -0.04134 -0.04136 2.05303 A4 2.09440 -0.00610 0.00000 -0.02190 -0.02194 2.07245 A5 2.09440 0.01675 0.00000 0.06888 0.06884 2.16324 A6 2.09440 -0.01065 0.00000 -0.04698 -0.04701 2.04738 A7 1.91063 -0.00408 0.00000 -0.00873 -0.00967 1.90096 A8 1.91063 -0.00202 0.00000 -0.00290 -0.00262 1.90801 A9 1.91063 0.01199 0.00000 0.05798 0.05757 1.96821 A10 1.91063 -0.00014 0.00000 -0.02894 -0.02913 1.88150 A11 1.91063 -0.00077 0.00000 0.00957 0.00899 1.91963 A12 1.91063 -0.00498 0.00000 -0.02697 -0.02707 1.88357 A13 2.09440 -0.00610 0.00000 -0.02190 -0.02194 2.07245 A14 2.09440 0.01675 0.00000 0.06888 0.06885 2.16324 A15 2.09440 -0.01065 0.00000 -0.04698 -0.04701 2.04738 A16 2.09440 0.00343 0.00000 0.01894 0.01892 2.11332 A17 2.09440 0.00406 0.00000 0.02240 0.02238 2.11677 A18 2.09440 -0.00749 0.00000 -0.04134 -0.04136 2.05303 A19 1.91063 0.01199 0.00000 0.05798 0.05757 1.96821 A20 1.91063 -0.00498 0.00000 -0.02697 -0.02707 1.88357 A21 1.91063 -0.00077 0.00000 0.00957 0.00899 1.91963 A22 1.91063 -0.00202 0.00000 -0.00290 -0.00262 1.90801 A23 1.91063 -0.00408 0.00000 -0.00873 -0.00967 1.90096 A24 1.91063 -0.00014 0.00000 -0.02894 -0.02913 1.88150 D1 0.00000 0.00053 0.00000 0.01490 0.01496 0.01496 D2 3.14159 0.00007 0.00000 -0.00123 -0.00130 3.14029 D3 3.14159 0.00107 0.00000 0.02708 0.02715 -3.11445 D4 0.00000 0.00060 0.00000 0.01095 0.01089 0.01089 D5 -1.04720 -0.00143 0.00000 0.03025 0.03023 -1.01697 D6 3.14159 0.00248 0.00000 0.07283 0.07287 -3.06872 D7 1.04720 0.00247 0.00000 0.07213 0.07197 1.11917 D8 2.09440 -0.00189 0.00000 0.01412 0.01419 2.10858 D9 0.00000 0.00201 0.00000 0.05670 0.05683 0.05683 D10 -2.09440 0.00201 0.00000 0.05600 0.05593 -2.03847 D11 3.14159 -0.00023 0.00000 -0.02032 -0.02104 3.12056 D12 1.04720 -0.00205 0.00000 -0.03575 -0.03595 1.01125 D13 -1.04720 0.00165 0.00000 0.01035 0.01019 -1.03701 D14 -1.04720 0.00165 0.00000 0.01035 0.01019 -1.03701 D15 3.14159 -0.00017 0.00000 -0.00508 -0.00472 3.13687 D16 1.04720 0.00352 0.00000 0.04102 0.04142 1.08862 D17 1.04720 -0.00205 0.00000 -0.03575 -0.03595 1.01125 D18 -1.04720 -0.00386 0.00000 -0.05118 -0.05086 -1.09806 D19 3.14159 -0.00017 0.00000 -0.00508 -0.00472 3.13687 D20 0.00000 0.00053 0.00000 0.01489 0.01496 0.01496 D21 3.14158 0.00107 0.00000 0.02710 0.02716 -3.11445 D22 -3.14159 0.00007 0.00000 -0.00124 -0.00130 3.14029 D23 -0.00001 0.00060 0.00000 0.01096 0.01090 0.01089 D24 1.04720 0.00247 0.00000 0.07213 0.07197 1.11917 D25 3.14159 0.00248 0.00000 0.07283 0.07288 -3.06872 D26 -1.04720 -0.00143 0.00000 0.03025 0.03023 -1.01697 D27 -2.09440 0.00201 0.00000 0.05600 0.05593 -2.03847 D28 0.00000 0.00201 0.00000 0.05669 0.05683 0.05683 D29 2.09440 -0.00189 0.00000 0.01412 0.01419 2.10858 Item Value Threshold Converged? Maximum Force 0.042278 0.000450 NO RMS Force 0.009007 0.000300 NO Maximum Displacement 0.409364 0.001800 NO RMS Displacement 0.111238 0.001200 NO Predicted change in Energy=-8.607070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117914 0.028677 -0.012007 2 6 0 0.026311 -0.029680 1.299621 3 1 0 1.071535 0.003473 -0.502157 4 1 0 -0.755739 0.114148 -0.627954 5 1 0 0.928556 -0.089493 1.877871 6 6 0 -1.300015 0.002900 2.067275 7 1 0 -1.825535 0.913701 1.819926 8 1 0 -1.098263 0.015663 3.129951 9 6 0 -3.514591 -1.212273 2.555566 10 6 0 -4.449040 -0.297394 2.407345 11 1 0 -3.677011 -2.006739 3.258731 12 1 0 -5.352502 -0.330113 2.984372 13 1 0 -4.340086 0.500135 1.698796 14 6 0 -2.201139 -1.229985 1.765614 15 1 0 -1.642533 -2.120736 2.019915 16 1 0 -2.427736 -1.272315 0.710259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316118 0.000000 3 H 1.072509 2.083266 0.000000 4 H 1.072364 2.085146 1.834940 0.000000 5 H 2.059793 1.073311 2.386131 3.026133 0.000000 6 C 2.516863 1.532806 3.496603 2.751885 2.238513 7 H 2.813581 2.142433 3.822774 2.788524 2.931685 8 H 3.369148 2.148681 4.230884 3.774768 2.384693 9 C 4.618169 3.938771 5.644490 4.416498 4.632652 10 C 5.178480 4.618170 6.247597 4.798216 5.407597 11 H 5.407596 4.632652 6.382312 5.304555 5.176278 12 H 6.247597 5.644491 7.316790 5.863148 6.382315 13 H 4.798217 4.416500 5.863149 4.290722 5.304557 14 C 3.181536 2.572823 4.168285 3.102425 3.332914 15 H 3.442072 2.770629 4.270747 3.576636 3.279729 16 H 2.948657 2.813155 3.916948 2.551209 3.745275 6 7 8 9 10 6 C 0.000000 7 H 1.080237 0.000000 8 H 1.081734 1.746872 0.000000 9 C 2.572824 2.813155 2.770629 0.000000 10 C 3.181538 2.948659 3.442074 1.316118 0.000000 11 H 3.332915 3.745276 3.279731 1.073311 2.059793 12 H 4.168287 3.916951 4.270750 2.083266 1.072509 13 H 3.102427 2.551211 3.576637 2.085147 1.072364 14 C 1.556609 2.177021 2.151602 1.532806 2.516863 15 H 2.151602 3.046522 2.468321 2.148681 3.369148 16 H 2.177021 2.524416 3.046522 2.142433 2.813581 11 12 13 14 15 11 H 0.000000 12 H 2.386130 0.000000 13 H 3.026133 1.834939 0.000000 14 C 2.238513 3.496603 2.751886 0.000000 15 H 2.384692 4.230884 3.774768 1.081734 0.000000 16 H 2.931684 3.822773 2.788524 1.080237 1.746872 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572170 0.631231 0.296820 2 6 0 -1.942189 -0.342004 -0.326159 3 1 0 -3.625112 0.573312 0.492354 4 1 0 -2.054718 1.514229 0.617010 5 1 0 -2.504919 -1.196282 -0.651030 6 6 0 -0.442052 -0.327139 -0.640584 7 1 0 -0.219095 0.541329 -1.243049 8 1 0 -0.189016 -1.205126 -1.219599 9 6 0 1.942189 -0.342003 0.326161 10 6 0 2.572171 0.631229 -0.296822 11 1 0 2.504919 -1.196280 0.651035 12 1 0 3.625114 0.573310 -0.492352 13 1 0 2.054720 1.514227 -0.617016 14 6 0 0.442052 -0.327136 0.640584 15 1 0 0.189015 -1.205121 1.219603 16 1 0 0.219094 0.541335 1.243045 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2407569 1.5571247 1.5386556 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 215.1944301871 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) = -231.685656514 A.U. after 13 cycles Convg = 0.2714D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322729 0.000797975 0.003397885 2 6 -0.006711969 -0.000502574 0.001045333 3 1 -0.000720355 0.000167165 -0.002376422 4 1 0.000096942 -0.000389876 -0.003277088 5 1 -0.000062606 -0.001671664 0.002794825 6 6 0.006301482 -0.003200238 -0.001883791 7 1 -0.002803192 0.001173316 0.000295423 8 1 -0.000356488 0.001718252 0.001003041 9 6 0.005091561 0.002373648 -0.003851996 10 6 0.001659672 -0.003087298 0.000035720 11 1 0.002578280 -0.001233182 0.001562439 12 1 -0.001165632 0.002010742 -0.000890195 13 1 -0.002020253 0.002610818 -0.000054249 14 6 -0.003776235 0.000284367 0.006257719 15 1 0.000130268 -0.001457045 -0.001394854 16 1 0.001435794 0.000405592 -0.002663790 ------------------------------------------------------------------- Cartesian Forces: Max 0.006711969 RMS 0.002527301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006881806 RMS 0.001970976 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= 9.06D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00244 0.01231 0.01239 Eigenvalues --- 0.02681 0.02681 0.02682 0.02702 0.03947 Eigenvalues --- 0.03980 0.05320 0.05370 0.09210 0.09224 Eigenvalues --- 0.12774 0.12917 0.14620 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.21164 0.21990 Eigenvalues --- 0.22000 0.23761 0.27998 0.28519 0.29628 Eigenvalues --- 0.36556 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37375 Eigenvalues --- 0.53930 0.583121000.000001000.000001000.00000 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=-1.85736097D-03. Quartic linear search produced a step of 0.02622. Iteration 1 RMS(Cart)= 0.07251147 RMS(Int)= 0.00306397 Iteration 2 RMS(Cart)= 0.00390064 RMS(Int)= 0.00007545 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00007528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48710 0.00225 -0.00194 0.00213 0.00019 2.48729 R2 2.02675 0.00044 0.00012 0.00134 0.00146 2.02821 R3 2.02647 0.00177 0.00012 0.00495 0.00507 2.03154 R4 2.02826 0.00155 0.00016 0.00438 0.00455 2.03281 R5 2.89658 -0.00688 -0.00036 -0.02479 -0.02514 2.87144 R6 2.04135 0.00229 0.00051 0.00677 0.00727 2.04863 R7 2.04418 0.00094 0.00058 0.00318 0.00377 2.04795 R8 2.94156 -0.00359 0.00082 -0.01186 -0.01104 2.93052 R9 2.48710 0.00225 -0.00194 0.00213 0.00019 2.48729 R10 2.02826 0.00155 0.00016 0.00438 0.00455 2.03281 R11 2.89658 -0.00688 -0.00036 -0.02479 -0.02514 2.87144 R12 2.02675 0.00044 0.00012 0.00134 0.00146 2.02821 R13 2.02647 0.00177 0.00012 0.00495 0.00507 2.03154 R14 2.04418 0.00094 0.00058 0.00318 0.00377 2.04795 R15 2.04135 0.00229 0.00051 0.00677 0.00727 2.04863 A1 2.11332 0.00147 0.00050 0.00978 0.01024 2.12356 A2 2.11677 0.00204 0.00059 0.01348 0.01403 2.13080 A3 2.05303 -0.00350 -0.00108 -0.02309 -0.02422 2.02881 A4 2.07245 0.00184 -0.00058 0.01212 0.01144 2.08390 A5 2.16324 0.00120 0.00181 0.00750 0.00920 2.17244 A6 2.04738 -0.00303 -0.00123 -0.01925 -0.02058 2.02680 A7 1.90096 0.00249 -0.00025 0.01543 0.01509 1.91605 A8 1.90801 0.00102 -0.00007 0.00813 0.00807 1.91609 A9 1.96821 -0.00370 0.00151 -0.01439 -0.01287 1.95534 A10 1.88150 -0.00108 -0.00076 -0.00905 -0.00986 1.87164 A11 1.91963 -0.00033 0.00024 -0.00901 -0.00874 1.91089 A12 1.88357 0.00167 -0.00071 0.00891 0.00824 1.89180 A13 2.07245 0.00184 -0.00058 0.01212 0.01144 2.08390 A14 2.16324 0.00120 0.00181 0.00750 0.00920 2.17244 A15 2.04738 -0.00303 -0.00123 -0.01925 -0.02058 2.02680 A16 2.11332 0.00147 0.00050 0.00978 0.01024 2.12356 A17 2.11677 0.00204 0.00059 0.01348 0.01403 2.13080 A18 2.05303 -0.00350 -0.00108 -0.02309 -0.02422 2.02881 A19 1.96821 -0.00370 0.00151 -0.01439 -0.01287 1.95534 A20 1.88357 0.00167 -0.00071 0.00891 0.00824 1.89180 A21 1.91963 -0.00033 0.00024 -0.00901 -0.00874 1.91089 A22 1.90801 0.00102 -0.00007 0.00813 0.00807 1.91609 A23 1.90096 0.00249 -0.00025 0.01543 0.01509 1.91605 A24 1.88150 -0.00108 -0.00076 -0.00905 -0.00986 1.87164 D1 0.01496 -0.00018 0.00039 -0.01356 -0.01331 0.00166 D2 3.14029 0.00019 -0.00003 0.01409 0.01419 -3.12870 D3 -3.11445 -0.00067 0.00071 -0.03074 -0.03017 3.13857 D4 0.01089 -0.00031 0.00029 -0.00309 -0.00267 0.00822 D5 -1.01697 0.00086 0.00079 0.09783 0.09878 -0.91819 D6 -3.06872 0.00016 0.00191 0.09522 0.09719 -2.97153 D7 1.11917 -0.00026 0.00189 0.08770 0.08965 1.20882 D8 2.10858 0.00126 0.00037 0.12539 0.12573 2.23431 D9 0.05683 0.00056 0.00149 0.12278 0.12414 0.18097 D10 -2.03847 0.00014 0.00147 0.11525 0.11660 -1.92187 D11 3.12056 -0.00021 -0.00055 0.00270 0.00207 3.12263 D12 1.01125 -0.00031 -0.00094 -0.00454 -0.00551 1.00574 D13 -1.03701 0.00020 0.00027 0.00614 0.00641 -1.03060 D14 -1.03701 0.00020 0.00027 0.00614 0.00641 -1.03060 D15 3.13687 0.00011 -0.00012 -0.00109 -0.00118 3.13569 D16 1.08862 0.00062 0.00109 0.00959 0.01074 1.09936 D17 1.01125 -0.00031 -0.00094 -0.00454 -0.00551 1.00574 D18 -1.09806 -0.00041 -0.00133 -0.01177 -0.01310 -1.11115 D19 3.13687 0.00011 -0.00012 -0.00109 -0.00118 3.13569 D20 0.01496 -0.00018 0.00039 -0.01356 -0.01330 0.00166 D21 -3.11445 -0.00067 0.00071 -0.03075 -0.03017 3.13857 D22 3.14029 0.00019 -0.00003 0.01410 0.01420 -3.12869 D23 0.01089 -0.00031 0.00029 -0.00309 -0.00267 0.00822 D24 1.11917 -0.00026 0.00189 0.08769 0.08964 1.20882 D25 -3.06872 0.00016 0.00191 0.09522 0.09719 -2.97153 D26 -1.01697 0.00086 0.00079 0.09783 0.09877 -0.91819 D27 -2.03847 0.00014 0.00147 0.11525 0.11660 -1.92187 D28 0.05683 0.00056 0.00149 0.12278 0.12414 0.18097 D29 2.10858 0.00126 0.00037 0.12539 0.12573 2.23431 Item Value Threshold Converged? Maximum Force 0.006882 0.000450 NO RMS Force 0.001971 0.000300 NO Maximum Displacement 0.297827 0.001800 NO RMS Displacement 0.072524 0.001200 NO Predicted change in Energy=-1.066875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112207 0.075521 -0.007629 2 6 0 0.013439 -0.066450 1.297177 3 1 0 1.058069 0.014257 -0.511142 4 1 0 -0.746460 0.254614 -0.629190 5 1 0 0.901076 -0.247096 1.877380 6 6 0 -1.292181 -0.007771 2.072287 7 1 0 -1.824751 0.903647 1.825452 8 1 0 -1.086412 0.018563 3.135974 9 6 0 -3.492212 -1.186482 2.574477 10 6 0 -4.462912 -0.321628 2.369053 11 1 0 -3.591911 -1.915670 3.359024 12 1 0 -5.354588 -0.322931 2.966418 13 1 0 -4.407510 0.426811 1.599319 14 6 0 -2.198160 -1.231804 1.779332 15 1 0 -1.647284 -2.131836 2.026192 16 1 0 -2.420284 -1.271775 0.719000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316218 0.000000 3 H 1.073282 2.089924 0.000000 4 H 1.075045 2.095571 1.824290 0.000000 5 H 2.068733 1.075718 2.407901 3.041214 0.000000 6 C 2.511035 1.519500 3.492601 2.768508 2.214868 7 H 2.792451 2.144552 3.815932 2.758482 2.959230 8 H 3.364843 2.144311 4.230871 3.787842 2.367434 9 C 4.609963 3.895581 5.627422 4.458631 4.546358 10 C 5.170886 4.609962 6.236151 4.809733 5.386991 11 H 5.386992 4.546358 6.350206 5.358412 5.016607 12 H 6.236150 5.627421 7.302691 5.873398 6.350204 13 H 4.809732 4.458630 5.873397 4.289427 5.358410 14 C 3.200019 2.545916 4.171566 3.180857 3.253387 15 H 3.479175 2.748688 4.285174 3.682076 3.173095 16 H 2.959173 2.776707 3.907181 2.636127 3.663775 6 7 8 9 10 6 C 0.000000 7 H 1.084086 0.000000 8 H 1.083726 1.745275 0.000000 9 C 2.545916 2.776707 2.748688 0.000000 10 C 3.200018 2.959171 3.479174 1.316218 0.000000 11 H 3.253387 3.663775 3.173095 1.075718 2.068733 12 H 4.171565 3.907179 4.285172 2.089924 1.073282 13 H 3.180855 2.636124 3.682074 2.095571 1.075045 14 C 1.550766 2.168343 2.154037 1.519500 2.511034 15 H 2.154037 3.047286 2.484031 2.144311 3.364843 16 H 2.168343 2.512241 3.047286 2.144552 2.792452 11 12 13 14 15 11 H 0.000000 12 H 2.407901 0.000000 13 H 3.041214 1.824290 0.000000 14 C 2.214868 3.492601 2.768508 0.000000 15 H 2.367434 4.230871 3.787842 1.083726 0.000000 16 H 2.959230 3.815932 2.758483 1.084086 1.745275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572490 0.654025 -0.258476 2 6 0 1.926072 -0.352796 0.290056 3 1 0 3.617827 0.591457 -0.493614 4 1 0 2.085608 1.581556 -0.500041 5 1 0 2.455653 -1.262628 0.511228 6 6 0 0.446116 -0.339438 0.634193 7 1 0 0.217494 0.532010 1.237147 8 1 0 0.199221 -1.213134 1.225936 9 6 0 -1.926073 -0.352796 -0.290055 10 6 0 -2.572490 0.654026 0.258474 11 1 0 -2.455654 -1.262630 -0.511224 12 1 0 -3.617826 0.591458 0.493615 13 1 0 -2.085607 1.581557 0.500037 14 6 0 -0.446116 -0.339441 -0.634192 15 1 0 -0.199222 -1.213139 -1.225931 16 1 0 -0.217494 0.532004 -1.237150 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2284901 1.5742563 1.5377682 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 215.6324189879 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) = -231.686977713 A.U. after 13 cycles Convg = 0.2764D-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 0.000235098 0.000062205 0.000043606 2 6 -0.000223480 -0.000700758 0.001545599 3 1 -0.000077055 -0.000022645 -0.000295449 4 1 0.000033585 0.000687065 0.000050512 5 1 0.000219574 -0.000521910 -0.000514781 6 6 0.001493213 0.001381796 -0.000383276 7 1 -0.000942693 -0.000922423 -0.000148172 8 1 -0.000020040 0.000776540 -0.000219435 9 6 0.001447074 -0.000711967 0.000573739 10 6 -0.000145512 -0.000165494 0.000111606 11 1 -0.000245628 0.000551932 0.000469667 12 1 -0.000133980 0.000266209 -0.000070069 13 1 -0.000285714 -0.000395994 -0.000487205 14 6 -0.001780584 -0.001050077 -0.000114457 15 1 -0.000466249 -0.000215008 -0.000622859 16 1 0.000892390 0.000980529 0.000060973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780584 RMS 0.000672225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001018418 RMS 0.000453014 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.24D+00 RLast= 3.91D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00109 0.00237 0.00238 0.01250 0.01296 Eigenvalues --- 0.02681 0.02681 0.02681 0.02874 0.04000 Eigenvalues --- 0.04057 0.05336 0.05379 0.08978 0.09092 Eigenvalues --- 0.12548 0.12707 0.15622 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.17280 0.21951 0.22000 Eigenvalues --- 0.22380 0.23687 0.27922 0.28519 0.33281 Eigenvalues --- 0.37148 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37889 Eigenvalues --- 0.53930 0.593631000.000001000.000001000.00000 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=-1.89533614D-03. Quartic linear search produced a step of 0.74229. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.14448627 RMS(Int)= 0.02655595 Iteration 2 RMS(Cart)= 0.04419953 RMS(Int)= 0.00103338 Iteration 3 RMS(Cart)= 0.00147348 RMS(Int)= 0.00009818 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00009817 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48729 0.00029 0.00014 0.00469 0.00483 2.49212 R2 2.02821 0.00007 0.00108 0.00011 0.00120 2.02941 R3 2.03154 0.00006 0.00376 0.00042 0.00418 2.03572 R4 2.03281 -0.00001 0.00338 0.00005 0.00343 2.03624 R5 2.87144 -0.00024 -0.01866 -0.00261 -0.02127 2.85017 R6 2.04863 -0.00028 0.00540 -0.00129 0.00411 2.05274 R7 2.04795 -0.00020 0.00280 -0.00151 0.00128 2.04923 R8 2.93052 0.00102 -0.00820 0.00163 -0.00656 2.92396 R9 2.48729 0.00029 0.00014 0.00469 0.00483 2.49212 R10 2.03281 -0.00001 0.00338 0.00005 0.00343 2.03624 R11 2.87144 -0.00024 -0.01866 -0.00261 -0.02127 2.85017 R12 2.02821 0.00007 0.00108 0.00011 0.00120 2.02941 R13 2.03154 0.00006 0.00376 0.00042 0.00418 2.03572 R14 2.04795 -0.00020 0.00280 -0.00151 0.00128 2.04923 R15 2.04863 -0.00028 0.00540 -0.00129 0.00411 2.05274 A1 2.12356 0.00040 0.00760 0.00292 0.01048 2.13404 A2 2.13080 -0.00020 0.01041 -0.00146 0.00892 2.13972 A3 2.02881 -0.00019 -0.01798 -0.00138 -0.01940 2.00942 A4 2.08390 -0.00023 0.00849 -0.00012 0.00826 2.09216 A5 2.17244 -0.00061 0.00683 -0.00623 0.00049 2.17293 A6 2.02680 0.00084 -0.01528 0.00640 -0.00899 2.01781 A7 1.91605 0.00082 0.01120 0.01136 0.02240 1.93844 A8 1.91609 -0.00014 0.00599 -0.00044 0.00555 1.92163 A9 1.95534 -0.00022 -0.00955 -0.00520 -0.01470 1.94064 A10 1.87164 -0.00006 -0.00732 -0.00046 -0.00789 1.86376 A11 1.91089 -0.00066 -0.00649 -0.00791 -0.01427 1.89662 A12 1.89180 0.00026 0.00611 0.00271 0.00890 1.90070 A13 2.08390 -0.00023 0.00849 -0.00012 0.00826 2.09216 A14 2.17244 -0.00061 0.00683 -0.00623 0.00049 2.17293 A15 2.02680 0.00084 -0.01528 0.00640 -0.00899 2.01781 A16 2.12356 0.00040 0.00760 0.00292 0.01048 2.13404 A17 2.13080 -0.00020 0.01041 -0.00146 0.00892 2.13972 A18 2.02881 -0.00019 -0.01798 -0.00138 -0.01940 2.00942 A19 1.95534 -0.00022 -0.00955 -0.00520 -0.01470 1.94064 A20 1.89180 0.00026 0.00611 0.00271 0.00890 1.90070 A21 1.91089 -0.00066 -0.00649 -0.00791 -0.01427 1.89662 A22 1.91609 -0.00014 0.00599 -0.00044 0.00555 1.92163 A23 1.91605 0.00082 0.01120 0.01136 0.02240 1.93844 A24 1.87164 -0.00006 -0.00732 -0.00046 -0.00789 1.86376 D1 0.00166 0.00010 -0.00988 0.00462 -0.00539 -0.00374 D2 -3.12870 0.00001 0.01054 -0.00040 0.01028 -3.11842 D3 3.13857 0.00064 -0.02239 0.02562 0.00309 -3.14152 D4 0.00822 0.00055 -0.00198 0.02060 0.01876 0.02698 D5 -0.91819 0.00092 0.07332 0.17832 0.25188 -0.66631 D6 -2.97153 0.00059 0.07214 0.17239 0.24457 -2.72696 D7 1.20882 0.00050 0.06654 0.17269 0.23926 1.44807 D8 2.23431 0.00084 0.09333 0.17348 0.26686 2.50117 D9 0.18097 0.00051 0.09215 0.16756 0.25954 0.44051 D10 -1.92187 0.00042 0.08655 0.16785 0.25423 -1.66764 D11 3.12263 -0.00043 0.00154 -0.01840 -0.01700 3.10563 D12 1.00574 -0.00029 -0.00409 -0.01638 -0.02053 0.98520 D13 -1.03060 0.00000 0.00476 -0.01299 -0.00824 -1.03884 D14 -1.03060 0.00000 0.00476 -0.01300 -0.00824 -1.03884 D15 3.13569 0.00014 -0.00087 -0.01097 -0.01178 3.12392 D16 1.09936 0.00043 0.00797 -0.00759 0.00052 1.09987 D17 1.00574 -0.00029 -0.00409 -0.01638 -0.02053 0.98520 D18 -1.11115 -0.00015 -0.00972 -0.01435 -0.02407 -1.13522 D19 3.13569 0.00014 -0.00087 -0.01097 -0.01178 3.12392 D20 0.00166 0.00010 -0.00987 0.00462 -0.00539 -0.00374 D21 3.13857 0.00064 -0.02239 0.02563 0.00309 -3.14152 D22 -3.12869 0.00001 0.01054 -0.00040 0.01028 -3.11841 D23 0.00822 0.00055 -0.00198 0.02060 0.01876 0.02698 D24 1.20882 0.00050 0.06654 0.17269 0.23926 1.44807 D25 -2.97153 0.00059 0.07214 0.17240 0.24457 -2.72696 D26 -0.91819 0.00092 0.07332 0.17832 0.25188 -0.66631 D27 -1.92187 0.00042 0.08655 0.16785 0.25423 -1.66764 D28 0.18097 0.00051 0.09215 0.16756 0.25954 0.44051 D29 2.23431 0.00084 0.09333 0.17348 0.26685 2.50116 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.697009 0.001800 NO RMS Displacement 0.182219 0.001200 NO Predicted change in Energy=-1.559771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144207 0.182637 0.005579 2 6 0 0.010562 -0.166152 1.270352 3 1 0 1.064583 0.049967 -0.531636 4 1 0 -0.657784 0.623455 -0.562724 5 1 0 0.842422 -0.603849 1.797140 6 6 0 -1.264590 -0.029261 2.064105 7 1 0 -1.787717 0.887493 1.807468 8 1 0 -1.040099 0.024389 3.123663 9 6 0 -3.464665 -1.115266 2.644033 10 6 0 -4.520716 -0.398948 2.311151 11 1 0 -3.452891 -1.651717 3.578462 12 1 0 -5.387434 -0.328236 2.941305 13 1 0 -4.579475 0.154144 1.388592 14 6 0 -2.211413 -1.226869 1.812348 15 1 0 -1.686749 -2.145570 2.050366 16 1 0 -2.448116 -1.266247 0.752922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318774 0.000000 3 H 1.073915 2.098768 0.000000 4 H 1.077255 2.104836 1.815601 0.000000 5 H 2.077439 1.077532 2.428997 3.053826 0.000000 6 C 2.503426 1.508243 3.488438 2.773894 2.200210 7 H 2.734219 2.152317 3.782654 2.638991 3.023547 8 H 3.339172 2.138914 4.218003 3.754263 2.387096 9 C 4.655099 3.855518 5.653029 4.602719 4.419251 10 C 5.235973 4.655098 6.283195 4.922064 5.391609 11 H 5.391610 4.419251 6.340048 5.489850 4.766640 12 H 6.283194 5.653027 7.337090 5.962678 6.340046 13 H 4.922063 4.602718 5.962677 4.405400 5.489848 14 C 3.286345 2.521121 4.225721 3.387983 3.116776 15 H 3.599180 2.721650 4.365426 3.943921 2.972833 16 H 3.062340 2.742816 3.965043 2.916709 3.515225 6 7 8 9 10 6 C 0.000000 7 H 1.086261 0.000000 8 H 1.084406 1.742484 0.000000 9 C 2.521121 2.742816 2.721650 0.000000 10 C 3.286344 3.062338 3.599179 1.318774 0.000000 11 H 3.116777 3.515226 2.972834 1.077532 2.077440 12 H 4.225720 3.965041 4.365424 2.098768 1.073915 13 H 3.387981 2.916706 3.943918 2.104836 1.077255 14 C 1.547294 2.156402 2.158048 1.508243 2.503426 15 H 2.158048 3.044449 2.505762 2.138914 3.339172 16 H 2.156402 2.487327 3.044449 2.152317 2.734220 11 12 13 14 15 11 H 0.000000 12 H 2.428997 0.000000 13 H 3.053826 1.815601 0.000000 14 C 2.200210 3.488438 2.773893 0.000000 15 H 2.387096 4.218003 3.754264 1.084406 0.000000 16 H 3.023547 3.782655 2.638992 1.086261 1.742484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612392 0.687136 -0.171064 2 6 0 1.919207 -0.377968 0.181377 3 1 0 3.635440 0.625176 -0.491731 4 1 0 2.197202 1.681045 -0.155553 5 1 0 2.378644 -1.352113 0.149218 6 6 0 0.473836 -0.352679 0.611563 7 1 0 0.261628 0.524698 1.215831 8 1 0 0.252991 -1.217729 1.227074 9 6 0 -1.919208 -0.377968 -0.181376 10 6 0 -2.612391 0.687136 0.171063 11 1 0 -2.378645 -1.352113 -0.149215 12 1 0 -3.635439 0.625178 0.491732 13 1 0 -2.197200 1.681045 0.155550 14 6 0 -0.473837 -0.352681 -0.611562 15 1 0 -0.252992 -1.217733 -1.227071 16 1 0 -0.261629 0.524693 -1.215834 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4200042 1.5661684 1.4992217 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 215.3916830001 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) = -231.688998748 A.U. after 12 cycles Convg = 0.7040D-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 0.000280808 0.000688957 0.000434613 2 6 0.003547591 0.001211530 -0.003005691 3 1 0.000391875 -0.001030842 0.001335340 4 1 -0.000136148 -0.000161823 0.002765328 5 1 -0.000162860 -0.000247833 -0.002205104 6 6 -0.001688750 0.004533705 0.001710511 7 1 0.001131317 -0.001855111 -0.001347841 8 1 0.000444381 -0.000125842 0.000122667 9 6 -0.004694171 0.000112268 0.001019838 10 6 -0.000191492 -0.000791885 -0.000279940 11 1 -0.001223141 0.001848306 -0.000195525 12 1 0.001068744 -0.000655845 0.001194533 13 1 0.001951272 -0.001934162 0.000378610 14 6 0.000203369 -0.002818490 -0.004283375 15 1 -0.000143567 -0.000221497 0.000398348 16 1 -0.000779228 0.001448566 0.001957688 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694171 RMS 0.001738896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004631249 RMS 0.001548548 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= 1.30D+00 RLast= 8.80D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00004 0.00237 0.00238 0.01262 0.01351 Eigenvalues --- 0.02681 0.02681 0.02689 0.03006 0.04068 Eigenvalues --- 0.04135 0.05364 0.05782 0.08943 0.09185 Eigenvalues --- 0.12623 0.13263 0.15941 0.15997 0.16000 Eigenvalues --- 0.16000 0.16486 0.19005 0.21914 0.22001 Eigenvalues --- 0.22346 0.23973 0.27881 0.28519 0.35414 Eigenvalues --- 0.37148 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37265 0.42994 Eigenvalues --- 0.53930 1.466881000.000001000.000001000.00000 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=-2.29029895D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.14620110 RMS(Int)= 0.02339984 Iteration 2 RMS(Cart)= 0.03837268 RMS(Int)= 0.00075552 Iteration 3 RMS(Cart)= 0.00107754 RMS(Int)= 0.00004388 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00004388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49212 -0.00443 0.00000 0.00230 0.00230 2.49443 R2 2.02941 -0.00020 0.00000 0.00094 0.00094 2.03035 R3 2.03572 -0.00142 0.00000 0.00256 0.00256 2.03828 R4 2.03624 -0.00110 0.00000 0.00216 0.00216 2.03840 R5 2.85017 0.00363 0.00000 -0.01663 -0.01663 2.83354 R6 2.05274 -0.00179 0.00000 0.00180 0.00180 2.05454 R7 2.04923 0.00021 0.00000 0.00137 0.00137 2.05060 R8 2.92396 0.00463 0.00000 0.00026 0.00026 2.92422 R9 2.49212 -0.00443 0.00000 0.00230 0.00230 2.49443 R10 2.03624 -0.00110 0.00000 0.00216 0.00216 2.03840 R11 2.85017 0.00363 0.00000 -0.01663 -0.01663 2.83354 R12 2.02941 -0.00020 0.00000 0.00094 0.00094 2.03035 R13 2.03572 -0.00142 0.00000 0.00256 0.00256 2.03828 R14 2.04923 0.00021 0.00000 0.00137 0.00137 2.05060 R15 2.05274 -0.00179 0.00000 0.00180 0.00180 2.05454 A1 2.13404 -0.00068 0.00000 0.00879 0.00878 2.14282 A2 2.13972 -0.00200 0.00000 0.00312 0.00311 2.14283 A3 2.00942 0.00269 0.00000 -0.01194 -0.01195 1.99746 A4 2.09216 -0.00132 0.00000 0.00498 0.00493 2.09709 A5 2.17293 -0.00077 0.00000 -0.00221 -0.00226 2.17067 A6 2.01781 0.00209 0.00000 -0.00317 -0.00322 2.01460 A7 1.93844 -0.00128 0.00000 0.01970 0.01960 1.95804 A8 1.92163 -0.00061 0.00000 0.00358 0.00357 1.92520 A9 1.94064 0.00198 0.00000 -0.01328 -0.01325 1.92739 A10 1.86376 0.00085 0.00000 -0.00343 -0.00348 1.86027 A11 1.89662 -0.00001 0.00000 -0.01362 -0.01354 1.88308 A12 1.90070 -0.00099 0.00000 0.00715 0.00718 1.90788 A13 2.09216 -0.00132 0.00000 0.00498 0.00493 2.09709 A14 2.17293 -0.00077 0.00000 -0.00221 -0.00226 2.17067 A15 2.01781 0.00209 0.00000 -0.00317 -0.00322 2.01460 A16 2.13404 -0.00068 0.00000 0.00879 0.00878 2.14282 A17 2.13972 -0.00200 0.00000 0.00312 0.00311 2.14283 A18 2.00942 0.00269 0.00000 -0.01194 -0.01195 1.99746 A19 1.94064 0.00198 0.00000 -0.01328 -0.01325 1.92739 A20 1.90070 -0.00099 0.00000 0.00715 0.00718 1.90788 A21 1.89662 -0.00001 0.00000 -0.01362 -0.01354 1.88308 A22 1.92163 -0.00061 0.00000 0.00358 0.00357 1.92520 A23 1.93844 -0.00128 0.00000 0.01970 0.01960 1.95804 A24 1.86376 0.00085 0.00000 -0.00343 -0.00348 1.86027 D1 -0.00374 0.00036 0.00000 -0.00051 -0.00053 -0.00427 D2 -3.11842 0.00040 0.00000 0.01838 0.01840 -3.10002 D3 -3.14152 0.00049 0.00000 0.00866 0.00863 -3.13289 D4 0.02698 0.00054 0.00000 0.02754 0.02756 0.05454 D5 -0.66631 0.00058 0.00000 0.24211 0.24222 -0.42409 D6 -2.72696 0.00070 0.00000 0.23188 0.23186 -2.49510 D7 1.44807 0.00104 0.00000 0.22921 0.22918 1.67725 D8 2.50117 0.00067 0.00000 0.26016 0.26023 2.76139 D9 0.44051 0.00078 0.00000 0.24992 0.24987 0.69038 D10 -1.66764 0.00113 0.00000 0.24725 0.24719 -1.42045 D11 3.10563 0.00004 0.00000 -0.01995 -0.02003 3.08560 D12 0.98520 0.00019 0.00000 -0.02069 -0.02073 0.96447 D13 -1.03884 -0.00029 0.00000 -0.01306 -0.01306 -1.05191 D14 -1.03884 -0.00029 0.00000 -0.01306 -0.01306 -1.05191 D15 3.12392 -0.00014 0.00000 -0.01380 -0.01376 3.11016 D16 1.09987 -0.00061 0.00000 -0.00618 -0.00610 1.09378 D17 0.98520 0.00019 0.00000 -0.02069 -0.02073 0.96447 D18 -1.13522 0.00033 0.00000 -0.02143 -0.02143 -1.15665 D19 3.12392 -0.00014 0.00000 -0.01380 -0.01376 3.11016 D20 -0.00374 0.00036 0.00000 -0.00051 -0.00053 -0.00427 D21 -3.14152 0.00049 0.00000 0.00866 0.00863 -3.13289 D22 -3.11841 0.00040 0.00000 0.01837 0.01840 -3.10002 D23 0.02698 0.00054 0.00000 0.02754 0.02756 0.05454 D24 1.44807 0.00104 0.00000 0.22921 0.22918 1.67725 D25 -2.72696 0.00070 0.00000 0.23188 0.23186 -2.49510 D26 -0.66631 0.00058 0.00000 0.24211 0.24222 -0.42409 D27 -1.66764 0.00113 0.00000 0.24725 0.24719 -1.42046 D28 0.44051 0.00078 0.00000 0.24992 0.24987 0.69038 D29 2.50116 0.00067 0.00000 0.26016 0.26023 2.76139 Item Value Threshold Converged? Maximum Force 0.004631 0.000450 NO RMS Force 0.001549 0.000300 NO Maximum Displacement 0.616056 0.001800 NO RMS Displacement 0.177897 0.001200 NO Predicted change in Energy=-1.955353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210087 0.269646 0.036424 2 6 0 -0.001923 -0.252596 1.230030 3 1 0 1.096430 0.069520 -0.536911 4 1 0 -0.486770 0.941777 -0.439003 5 1 0 0.727911 -0.914305 1.669374 6 6 0 -1.246501 -0.038965 2.038562 7 1 0 -1.757899 0.881955 1.769461 8 1 0 -1.001846 0.039286 3.092854 9 6 0 -3.445619 -1.036396 2.695717 10 6 0 -4.579533 -0.494114 2.292540 11 1 0 -3.329876 -1.351081 3.720957 12 1 0 -5.419232 -0.347847 2.946665 13 1 0 -4.743837 -0.171859 1.276393 14 6 0 -2.235108 -1.210693 1.828182 15 1 0 -1.737118 -2.146477 2.060187 16 1 0 -2.489041 -1.247884 0.771692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319993 0.000000 3 H 1.074415 2.105284 0.000000 4 H 1.078610 2.108856 1.810232 0.000000 5 H 2.082405 1.078675 2.443648 3.060350 0.000000 6 C 2.495084 1.499445 3.483411 2.770807 2.191078 7 H 2.692825 2.159083 3.758536 2.548854 3.068521 8 H 3.296000 2.134281 4.192717 3.681550 2.434685 9 C 4.705505 3.823823 5.683586 4.742829 4.299610 10 C 5.349191 4.705504 6.367106 5.125800 5.360398 11 H 5.360399 4.299611 6.303946 5.535857 4.567866 12 H 6.367106 5.683585 7.400226 6.120054 6.303945 13 H 5.125799 4.742827 6.120053 4.722858 5.535855 14 C 3.373541 2.502568 4.281560 3.581890 2.982038 15 H 3.704710 2.699415 4.436728 4.164929 2.783406 16 H 3.182579 2.717798 4.037771 3.204604 3.356470 6 7 8 9 10 6 C 0.000000 7 H 1.087215 0.000000 8 H 1.085132 1.741573 0.000000 9 C 2.502567 2.717797 2.699414 0.000000 10 C 3.373539 3.182577 3.704708 1.319993 0.000000 11 H 2.982039 3.356471 2.783407 1.078675 2.082405 12 H 4.281559 4.037769 4.436726 2.105284 1.074415 13 H 3.581888 3.204600 4.164926 2.108856 1.078610 14 C 1.547433 2.147172 2.163973 1.499445 2.495084 15 H 2.163973 3.042425 2.526774 2.134281 3.296000 16 H 2.147173 2.462991 3.042425 2.159084 2.692825 11 12 13 14 15 11 H 0.000000 12 H 2.443648 0.000000 13 H 3.060350 1.810232 0.000000 14 C 2.191078 3.483411 2.770806 0.000000 15 H 2.434685 4.192717 3.681550 1.085132 0.000000 16 H 3.068521 3.758536 2.548854 1.087215 1.741573 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672978 0.680992 0.093034 2 6 0 -1.910492 -0.383530 -0.073667 3 1 0 -3.666325 0.627132 0.498901 4 1 0 -2.354731 1.675376 -0.177741 5 1 0 -2.274734 -1.359921 0.204773 6 6 0 -0.502643 -0.344194 -0.588206 7 1 0 -0.310605 0.539535 -1.191680 8 1 0 -0.310235 -1.201725 -1.224706 9 6 0 1.910492 -0.383530 0.073666 10 6 0 2.672977 0.680993 -0.093034 11 1 0 2.274735 -1.359920 -0.204775 12 1 0 3.666324 0.627134 -0.498901 13 1 0 2.354729 1.675376 0.177744 14 6 0 0.502644 -0.344196 0.588206 15 1 0 0.310236 -1.201729 1.224703 16 1 0 0.310606 0.539531 1.191683 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9067943 1.5342200 1.4630873 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 215.0841863882 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) = -231.690596370 A.U. after 12 cycles Convg = 0.8831D-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 0.000839934 0.001521432 0.000126689 2 6 0.005350039 0.003126556 -0.007323497 3 1 0.000594285 -0.001840538 0.002377734 4 1 -0.000592637 -0.001980448 0.003791169 5 1 -0.000559646 0.000610393 -0.002346875 6 6 -0.003873249 0.004768564 0.004090957 7 1 0.003297373 -0.001764516 -0.002299096 8 1 0.000579047 -0.001051851 0.000589188 9 6 -0.009454501 0.001612479 0.000214505 10 6 -0.001101432 -0.001219353 -0.000579698 11 1 -0.001438833 0.001697388 -0.001114635 12 1 0.001969928 -0.001120392 0.002063611 13 1 0.003690375 -0.001596540 0.001574343 14 6 0.003013192 -0.003775267 -0.005580810 15 1 0.000476243 -0.000166704 0.001238651 16 1 -0.002790118 0.001178797 0.003177766 ------------------------------------------------------------------- Cartesian Forces: Max 0.009454501 RMS 0.002921485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006467428 RMS 0.002428206 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= 8.17D-01 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00237 0.00237 0.01269 0.01401 Eigenvalues --- 0.01900 0.02681 0.02682 0.02825 0.04139 Eigenvalues --- 0.04155 0.05391 0.05758 0.08801 0.08804 Eigenvalues --- 0.11518 0.12539 0.15124 0.15990 0.16000 Eigenvalues --- 0.16000 0.16054 0.18496 0.21177 0.21885 Eigenvalues --- 0.22002 0.24137 0.27305 0.28519 0.35040 Eigenvalues --- 0.36817 0.37183 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37237 0.40809 Eigenvalues --- 0.53930 0.841311000.000001000.000001000.00000 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=-1.03785986D-03. Quartic linear search produced a step of 0.39712. Iteration 1 RMS(Cart)= 0.10916114 RMS(Int)= 0.00612964 Iteration 2 RMS(Cart)= 0.00908889 RMS(Int)= 0.00005323 Iteration 3 RMS(Cart)= 0.00003571 RMS(Int)= 0.00005039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49443 -0.00647 0.00091 -0.00336 -0.00244 2.49198 R2 2.03035 -0.00044 0.00037 -0.00043 -0.00005 2.03030 R3 2.03828 -0.00252 0.00102 -0.00441 -0.00339 2.03489 R4 2.03840 -0.00171 0.00086 -0.00290 -0.00204 2.03636 R5 2.83354 0.00629 -0.00660 0.00876 0.00216 2.83570 R6 2.05454 -0.00248 0.00072 -0.00653 -0.00581 2.04872 R7 2.05060 0.00063 0.00055 0.00034 0.00089 2.05149 R8 2.92422 0.00603 0.00010 0.02110 0.02120 2.94543 R9 2.49443 -0.00647 0.00091 -0.00336 -0.00244 2.49198 R10 2.03840 -0.00171 0.00086 -0.00290 -0.00204 2.03636 R11 2.83354 0.00629 -0.00660 0.00877 0.00216 2.83570 R12 2.03035 -0.00044 0.00037 -0.00043 -0.00005 2.03030 R13 2.03828 -0.00252 0.00102 -0.00441 -0.00339 2.03489 R14 2.05060 0.00063 0.00055 0.00034 0.00089 2.05149 R15 2.05454 -0.00248 0.00072 -0.00653 -0.00581 2.04872 A1 2.14282 -0.00172 0.00349 -0.00208 0.00131 2.14413 A2 2.14283 -0.00270 0.00124 -0.01466 -0.01353 2.12931 A3 1.99746 0.00443 -0.00475 0.01651 0.01166 2.00912 A4 2.09709 -0.00204 0.00196 -0.00855 -0.00666 2.09043 A5 2.17067 0.00083 -0.00090 -0.00261 -0.00358 2.16709 A6 2.01460 0.00122 -0.00128 0.01217 0.01082 2.02542 A7 1.95804 -0.00368 0.00778 -0.00448 0.00325 1.96129 A8 1.92520 -0.00083 0.00142 -0.00405 -0.00264 1.92256 A9 1.92739 0.00422 -0.00526 0.00440 -0.00085 1.92654 A10 1.86027 0.00155 -0.00138 0.01023 0.00882 1.86909 A11 1.88308 0.00093 -0.00538 -0.00258 -0.00793 1.87515 A12 1.90788 -0.00228 0.00285 -0.00340 -0.00054 1.90734 A13 2.09709 -0.00204 0.00196 -0.00855 -0.00666 2.09043 A14 2.17067 0.00083 -0.00090 -0.00261 -0.00358 2.16709 A15 2.01460 0.00122 -0.00128 0.01217 0.01082 2.02542 A16 2.14282 -0.00172 0.00349 -0.00208 0.00131 2.14413 A17 2.14283 -0.00270 0.00124 -0.01466 -0.01353 2.12931 A18 1.99746 0.00443 -0.00475 0.01651 0.01166 2.00912 A19 1.92739 0.00422 -0.00526 0.00441 -0.00085 1.92654 A20 1.90788 -0.00228 0.00285 -0.00340 -0.00054 1.90734 A21 1.88308 0.00093 -0.00538 -0.00258 -0.00793 1.87515 A22 1.92520 -0.00083 0.00142 -0.00405 -0.00264 1.92256 A23 1.95804 -0.00368 0.00778 -0.00448 0.00325 1.96129 A24 1.86027 0.00155 -0.00138 0.01023 0.00882 1.86909 D1 -0.00427 0.00023 -0.00021 0.01609 0.01582 0.01155 D2 -3.10002 0.00001 0.00731 -0.01221 -0.00484 -3.10486 D3 -3.13289 -0.00005 0.00343 0.03929 0.04265 -3.09024 D4 0.05454 -0.00027 0.01095 0.01098 0.02199 0.07653 D5 -0.42409 -0.00019 0.09619 0.05492 0.15119 -0.27290 D6 -2.49510 0.00080 0.09208 0.04764 0.13974 -2.35536 D7 1.67725 0.00143 0.09101 0.05167 0.14270 1.81995 D8 2.76139 -0.00032 0.10334 0.02829 0.13163 2.89302 D9 0.69038 0.00067 0.09923 0.02101 0.12018 0.81056 D10 -1.42045 0.00130 0.09816 0.02504 0.12314 -1.29732 D11 3.08560 0.00093 -0.00795 -0.00342 -0.01141 3.07418 D12 0.96447 0.00076 -0.00823 0.00101 -0.00724 0.95724 D13 -1.05191 -0.00038 -0.00519 -0.00789 -0.01308 -1.06499 D14 -1.05191 -0.00038 -0.00519 -0.00790 -0.01308 -1.06499 D15 3.11016 -0.00056 -0.00547 -0.00346 -0.00891 3.10125 D16 1.09378 -0.00169 -0.00242 -0.01237 -0.01475 1.07903 D17 0.96447 0.00076 -0.00823 0.00101 -0.00724 0.95723 D18 -1.15665 0.00058 -0.00851 0.00545 -0.00306 -1.15971 D19 3.11016 -0.00056 -0.00547 -0.00346 -0.00891 3.10125 D20 -0.00427 0.00023 -0.00021 0.01609 0.01582 0.01155 D21 -3.13289 -0.00005 0.00343 0.03929 0.04265 -3.09024 D22 -3.10002 0.00001 0.00731 -0.01222 -0.00485 -3.10487 D23 0.05454 -0.00027 0.01094 0.01098 0.02199 0.07653 D24 1.67725 0.00143 0.09101 0.05167 0.14270 1.81995 D25 -2.49510 0.00080 0.09208 0.04764 0.13975 -2.35536 D26 -0.42409 -0.00019 0.09619 0.05492 0.15119 -0.27290 D27 -1.42046 0.00130 0.09816 0.02504 0.12314 -1.29732 D28 0.69038 0.00067 0.09923 0.02101 0.12018 0.81056 D29 2.76139 -0.00032 0.10334 0.02829 0.13163 2.89302 Item Value Threshold Converged? Maximum Force 0.006467 0.000450 NO RMS Force 0.002428 0.000300 NO Maximum Displacement 0.428105 0.001800 NO RMS Displacement 0.110052 0.001200 NO Predicted change in Energy=-8.844031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272928 0.311642 0.054302 2 6 0 -0.005115 -0.301510 1.188193 3 1 0 1.142569 0.083168 -0.533774 4 1 0 -0.342774 1.106993 -0.330226 5 1 0 0.661509 -1.060390 1.563595 6 6 0 -1.233106 -0.038255 2.009474 7 1 0 -1.728639 0.883712 1.727021 8 1 0 -0.969465 0.049776 3.058892 9 6 0 -3.449618 -0.979176 2.725099 10 6 0 -4.625381 -0.555731 2.304094 11 1 0 -3.293823 -1.169950 3.774168 12 1 0 -5.451944 -0.377010 2.966788 13 1 0 -4.834724 -0.398402 1.259605 14 6 0 -2.262680 -1.195030 1.832713 15 1 0 -1.783958 -2.140269 2.069105 16 1 0 -2.535654 -1.229599 0.784074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318701 0.000000 3 H 1.074389 2.104834 0.000000 4 H 1.076816 2.098450 1.815459 0.000000 5 H 2.076399 1.077596 2.436822 3.048391 0.000000 6 C 2.492641 1.500589 3.482339 2.752904 2.198439 7 H 2.670490 2.160004 3.741109 2.490531 3.085295 8 H 3.261851 2.133750 4.167619 3.605076 2.475572 9 C 4.759907 3.832220 5.730359 4.831107 4.272827 10 C 5.459609 4.759908 6.459949 5.295755 5.362297 11 H 5.362297 4.272828 6.309537 5.544296 4.532471 12 H 6.459951 5.730361 7.480194 6.259088 6.309537 13 H 5.295755 4.831108 6.259086 4.997139 5.544296 14 C 3.444142 2.512047 4.339329 3.696438 2.939631 15 H 3.781809 2.705794 4.503689 4.287017 2.720659 16 H 3.285745 2.725488 4.121820 3.392646 3.295168 6 7 8 9 10 6 C 0.000000 7 H 1.084138 0.000000 8 H 1.085603 1.745186 0.000000 9 C 2.512047 2.725488 2.705794 0.000000 10 C 3.444142 3.285746 3.781809 1.318701 0.000000 11 H 2.939632 3.295170 2.720661 1.077596 2.076399 12 H 4.339332 4.121825 4.503692 2.104834 1.074389 13 H 3.696440 3.392648 4.287018 2.098450 1.076816 14 C 1.558652 2.148846 2.173813 1.500589 2.492642 15 H 2.173812 3.043771 2.537593 2.133750 3.261851 16 H 2.148846 2.450817 3.043772 2.160005 2.670491 11 12 13 14 15 11 H 0.000000 12 H 2.436822 0.000000 13 H 3.048391 1.815459 0.000000 14 C 2.198439 3.482339 2.752904 0.000000 15 H 2.475571 4.167618 3.605075 1.085602 0.000000 16 H 3.085295 3.741109 2.490531 1.084138 1.745186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729258 0.660273 0.054628 2 6 0 -1.916109 -0.376325 -0.002165 3 1 0 -3.706861 0.610527 0.497491 4 1 0 -2.470222 1.612951 -0.375300 5 1 0 -2.230991 -1.325973 0.398123 6 6 0 -0.528892 -0.328923 -0.572383 7 1 0 -0.359129 0.558472 -1.171603 8 1 0 -0.359830 -1.186131 -1.216702 9 6 0 1.916108 -0.376325 0.002165 10 6 0 2.729258 0.660273 -0.054629 11 1 0 2.230992 -1.325975 -0.398118 12 1 0 3.706864 0.610524 -0.497486 13 1 0 2.470223 1.612951 0.375297 14 6 0 0.528892 -0.328921 0.572384 15 1 0 0.359830 -1.186127 1.216704 16 1 0 0.359128 0.558476 1.171602 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4248983 1.4910643 1.4291548 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 214.3854567708 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) = -231.691460151 A.U. after 12 cycles Convg = 0.3249D-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 0.001539253 0.002935525 0.000959245 2 6 0.004529991 0.004529055 -0.006438229 3 1 0.000148301 -0.001550764 0.001963056 4 1 -0.001479952 -0.002562260 0.000664922 5 1 -0.001724799 -0.000841166 -0.001086644 6 6 -0.004642464 -0.002304803 0.004519184 7 1 0.003272731 0.000364364 -0.002434377 8 1 0.000009049 -0.000995872 0.000615022 9 6 -0.008974336 0.000602101 -0.001259474 10 6 -0.001610133 -0.002854184 -0.001082048 11 1 0.000736515 0.001982597 -0.000625210 12 1 0.001853946 -0.000760830 0.001504826 13 1 0.002466368 0.001423444 0.001043592 14 6 0.006835004 -0.000226443 -0.000721797 15 1 0.000824991 0.000032717 0.000829712 16 1 -0.003784464 0.000226517 0.001548223 ------------------------------------------------------------------- Cartesian Forces: Max 0.008974336 RMS 0.002739866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004180178 RMS 0.001792809 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= 9.77D-01 RLast= 4.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00237 0.00239 0.01256 0.01391 Eigenvalues --- 0.02670 0.02681 0.02686 0.03473 0.04169 Eigenvalues --- 0.04234 0.05413 0.05691 0.08765 0.09127 Eigenvalues --- 0.12517 0.13347 0.14745 0.15997 0.16000 Eigenvalues --- 0.16000 0.16074 0.17803 0.21385 0.21903 Eigenvalues --- 0.22001 0.24294 0.27273 0.28519 0.30780 Eigenvalues --- 0.36533 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37260 0.37823 Eigenvalues --- 0.53930 0.627971000.000001000.000001000.00000 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=-1.29609586D-03. Quartic linear search produced a step of 0.22147. Iteration 1 RMS(Cart)= 0.10086551 RMS(Int)= 0.00485646 Iteration 2 RMS(Cart)= 0.00749551 RMS(Int)= 0.00005979 Iteration 3 RMS(Cart)= 0.00003041 RMS(Int)= 0.00005763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49198 -0.00359 -0.00054 0.00273 0.00219 2.49417 R2 2.03030 -0.00062 -0.00001 -0.00099 -0.00100 2.02930 R3 2.03489 -0.00128 -0.00075 -0.00035 -0.00110 2.03379 R4 2.03636 -0.00085 -0.00045 0.00018 -0.00027 2.03609 R5 2.83570 0.00418 0.00048 0.00156 0.00204 2.83774 R6 2.04872 -0.00055 -0.00129 0.00105 -0.00024 2.04849 R7 2.05149 0.00052 0.00020 0.00029 0.00049 2.05198 R8 2.94543 0.00063 0.00470 -0.00554 -0.00085 2.94458 R9 2.49198 -0.00359 -0.00054 0.00273 0.00219 2.49417 R10 2.03636 -0.00085 -0.00045 0.00018 -0.00027 2.03609 R11 2.83570 0.00418 0.00048 0.00156 0.00204 2.83774 R12 2.03030 -0.00062 -0.00001 -0.00099 -0.00100 2.02930 R13 2.03489 -0.00128 -0.00075 -0.00035 -0.00110 2.03379 R14 2.05149 0.00052 0.00020 0.00029 0.00049 2.05198 R15 2.04872 -0.00055 -0.00129 0.00105 -0.00024 2.04849 A1 2.14413 -0.00215 0.00029 -0.00613 -0.00603 2.13810 A2 2.12931 -0.00057 -0.00300 0.00505 0.00186 2.13117 A3 2.00912 0.00278 0.00258 0.00239 0.00479 2.01391 A4 2.09043 -0.00071 -0.00148 0.00267 0.00118 2.09161 A5 2.16709 0.00202 -0.00079 0.00962 0.00882 2.17590 A6 2.02542 -0.00132 0.00240 -0.01233 -0.00995 2.01547 A7 1.96129 -0.00414 0.00072 -0.01817 -0.01746 1.94383 A8 1.92256 -0.00012 -0.00058 0.00381 0.00322 1.92578 A9 1.92654 0.00353 -0.00019 0.00654 0.00636 1.93290 A10 1.86909 0.00115 0.00195 0.00268 0.00462 1.87372 A11 1.87515 0.00185 -0.00176 0.00920 0.00747 1.88262 A12 1.90734 -0.00232 -0.00012 -0.00395 -0.00408 1.90325 A13 2.09043 -0.00071 -0.00148 0.00267 0.00118 2.09161 A14 2.16709 0.00202 -0.00079 0.00962 0.00882 2.17590 A15 2.02542 -0.00132 0.00240 -0.01233 -0.00995 2.01547 A16 2.14413 -0.00215 0.00029 -0.00613 -0.00603 2.13810 A17 2.12931 -0.00057 -0.00300 0.00505 0.00186 2.13117 A18 2.00912 0.00278 0.00258 0.00239 0.00479 2.01391 A19 1.92654 0.00353 -0.00019 0.00654 0.00636 1.93290 A20 1.90734 -0.00232 -0.00012 -0.00395 -0.00408 1.90325 A21 1.87515 0.00185 -0.00176 0.00920 0.00747 1.88262 A22 1.92256 -0.00012 -0.00058 0.00381 0.00322 1.92578 A23 1.96129 -0.00414 0.00072 -0.01817 -0.01746 1.94383 A24 1.86909 0.00115 0.00195 0.00268 0.00463 1.87372 D1 0.01155 -0.00019 0.00350 -0.01621 -0.01271 -0.00116 D2 -3.10486 0.00012 -0.00107 -0.01401 -0.01508 -3.11994 D3 -3.09024 -0.00201 0.00945 -0.05821 -0.04877 -3.13901 D4 0.07653 -0.00170 0.00487 -0.05602 -0.05114 0.02539 D5 -0.27290 -0.00096 0.03348 0.10353 0.13703 -0.13587 D6 -2.35536 0.00038 0.03095 0.10941 0.14037 -2.21499 D7 1.81995 0.00107 0.03160 0.10762 0.13921 1.95916 D8 2.89302 -0.00066 0.02915 0.10546 0.13462 3.02764 D9 0.81056 0.00067 0.02662 0.11134 0.13796 0.94852 D10 -1.29732 0.00136 0.02727 0.10956 0.13680 -1.16051 D11 3.07418 0.00156 -0.00253 0.01903 0.01648 3.09067 D12 0.95724 0.00097 -0.00160 0.01270 0.01109 0.96832 D13 -1.06499 -0.00018 -0.00290 0.00661 0.00371 -1.06127 D14 -1.06499 -0.00018 -0.00290 0.00661 0.00371 -1.06127 D15 3.10125 -0.00077 -0.00197 0.00028 -0.00168 3.09957 D16 1.07903 -0.00192 -0.00327 -0.00580 -0.00906 1.06997 D17 0.95723 0.00097 -0.00160 0.01270 0.01109 0.96832 D18 -1.15971 0.00038 -0.00068 0.00637 0.00569 -1.15402 D19 3.10125 -0.00077 -0.00197 0.00028 -0.00168 3.09957 D20 0.01155 -0.00019 0.00350 -0.01620 -0.01271 -0.00116 D21 -3.09024 -0.00201 0.00945 -0.05822 -0.04878 -3.13902 D22 -3.10487 0.00012 -0.00107 -0.01400 -0.01507 -3.11994 D23 0.07653 -0.00170 0.00487 -0.05602 -0.05114 0.02539 D24 1.81995 0.00106 0.03160 0.10762 0.13921 1.95916 D25 -2.35536 0.00038 0.03095 0.10941 0.14037 -2.21499 D26 -0.27290 -0.00096 0.03348 0.10352 0.13703 -0.13587 D27 -1.29732 0.00136 0.02727 0.10956 0.13681 -1.16051 D28 0.81056 0.00067 0.02662 0.11135 0.13797 0.94852 D29 2.89302 -0.00066 0.02915 0.10547 0.13463 3.02765 Item Value Threshold Converged? Maximum Force 0.004180 0.000450 NO RMS Force 0.001793 0.000300 NO Maximum Displacement 0.367662 0.001800 NO RMS Displacement 0.101120 0.001200 NO Predicted change in Energy=-7.943818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343339 0.360059 0.079068 2 6 0 -0.014461 -0.334944 1.142540 3 1 0 1.204973 0.109614 -0.510882 4 1 0 -0.209525 1.221247 -0.254059 5 1 0 0.567340 -1.189921 1.444909 6 6 0 -1.222630 -0.044799 1.985836 7 1 0 -1.692329 0.888017 1.695457 8 1 0 -0.940753 0.045919 3.030542 9 6 0 -3.458952 -0.924175 2.738398 10 6 0 -4.674269 -0.629004 2.316611 11 1 0 -3.255967 -0.975392 3.795317 12 1 0 -5.487527 -0.434418 2.990349 13 1 0 -4.918007 -0.570354 1.269983 14 6 0 -2.281748 -1.178566 1.841470 15 1 0 -1.818647 -2.129512 2.087103 16 1 0 -2.580713 -1.223802 0.800483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319857 0.000000 3 H 1.073860 2.102012 0.000000 4 H 1.076233 2.100064 1.817276 0.000000 5 H 2.078013 1.077453 2.433205 3.050204 0.000000 6 C 2.500387 1.501667 3.485785 2.765209 2.192693 7 H 2.652433 2.148626 3.724004 2.471915 3.080050 8 H 3.234004 2.137201 4.141242 3.564365 2.513141 9 C 4.814428 3.841676 5.777434 4.910846 4.237306 10 C 5.582225 4.814428 6.565497 5.474095 5.343122 11 H 5.343121 4.237306 6.294487 5.522995 4.493119 12 H 6.565497 5.777434 7.572592 6.412856 6.294488 13 H 5.474094 4.910847 6.412855 5.263301 5.522996 14 C 3.516321 2.518092 4.398885 3.800586 2.876576 15 H 3.860616 2.714362 4.572252 4.392938 2.643516 16 H 3.402813 2.737283 4.222451 3.565510 3.213514 6 7 8 9 10 6 C 0.000000 7 H 1.084012 0.000000 8 H 1.085862 1.748270 0.000000 9 C 2.518092 2.737284 2.714361 0.000000 10 C 3.516321 3.402815 3.860616 1.319857 0.000000 11 H 2.876575 3.213513 2.643515 1.077453 2.078013 12 H 4.398885 4.222452 4.572252 2.102012 1.073860 13 H 3.800587 3.565511 4.392938 2.100064 1.076233 14 C 1.558204 2.153950 2.170604 1.501667 2.500387 15 H 2.170604 3.045459 2.528492 2.137200 3.234003 16 H 2.153950 2.459671 3.045460 2.148626 2.652433 11 12 13 14 15 11 H 0.000000 12 H 2.433205 0.000000 13 H 3.050204 1.817276 0.000000 14 C 2.192693 3.485785 2.765209 0.000000 15 H 2.513141 4.141241 3.564364 1.085862 0.000000 16 H 3.080050 3.724004 2.471915 1.084012 1.748270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791073 0.633975 0.014778 2 6 0 -1.919774 -0.356198 0.063942 3 1 0 -3.755181 0.578116 0.484407 4 1 0 -2.582985 1.553812 -0.503757 5 1 0 -2.167252 -1.262391 0.591649 6 6 0 -0.550431 -0.320444 -0.551385 7 1 0 -0.413122 0.567133 -1.158373 8 1 0 -0.404538 -1.180672 -1.197775 9 6 0 1.919773 -0.356198 -0.063942 10 6 0 2.791074 0.633975 -0.014778 11 1 0 2.167252 -1.262392 -0.591647 12 1 0 3.755181 0.578115 -0.484407 13 1 0 2.582986 1.553812 0.503755 14 6 0 0.550431 -0.320443 0.551385 15 1 0 0.404538 -1.180669 1.197777 16 1 0 0.413122 0.567136 1.158372 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0211586 1.4464791 1.3958021 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6737263889 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) = -231.692273929 A.U. after 11 cycles Convg = 0.7361D-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 -0.000959414 -0.000651620 0.001748645 2 6 0.004651650 0.003844448 -0.005459116 3 1 0.000111605 -0.001401761 0.001267338 4 1 -0.000479640 -0.001047652 0.001499617 5 1 -0.000017178 0.000315133 -0.000628511 6 6 -0.005524411 -0.001405082 0.001400453 7 1 0.002034063 0.000380748 -0.001084508 8 1 0.000781732 -0.000812569 0.000391677 9 6 -0.008117845 0.000157864 -0.000544484 10 6 0.002017635 -0.000570068 0.000084134 11 1 -0.000533955 0.000321248 -0.000326054 12 1 0.001360376 -0.000298000 0.001282235 13 1 0.001727436 -0.000393264 0.000661667 14 6 0.004970822 0.002044308 -0.002359309 15 1 0.000117722 -0.000225988 0.001166117 16 1 -0.002140597 -0.000257744 0.000900100 ------------------------------------------------------------------- Cartesian Forces: Max 0.008117845 RMS 0.002232485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005631244 RMS 0.001465747 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 6 7 Trust test= 1.02D+00 RLast= 4.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00186 0.00237 0.00240 0.01263 0.01393 Eigenvalues --- 0.02635 0.02681 0.02681 0.03528 0.04143 Eigenvalues --- 0.04516 0.05405 0.05509 0.08534 0.08831 Eigenvalues --- 0.11827 0.12556 0.13920 0.15813 0.15998 Eigenvalues --- 0.16000 0.16000 0.16300 0.21455 0.21906 Eigenvalues --- 0.21926 0.22001 0.27273 0.27714 0.28519 Eigenvalues --- 0.36527 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37258 0.37404 Eigenvalues --- 0.53930 0.582601000.000001000.000001000.00000 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=-6.54290297D-04. Quartic linear search produced a step of 0.28886. Iteration 1 RMS(Cart)= 0.02735221 RMS(Int)= 0.00025192 Iteration 2 RMS(Cart)= 0.00032638 RMS(Int)= 0.00006822 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49417 -0.00563 0.00063 -0.00868 -0.00805 2.48612 R2 2.02930 -0.00028 -0.00029 -0.00133 -0.00161 2.02769 R3 2.03379 -0.00106 -0.00032 -0.00371 -0.00403 2.02975 R4 2.03609 -0.00044 -0.00008 -0.00169 -0.00177 2.03432 R5 2.83774 0.00334 0.00059 0.01475 0.01534 2.85308 R6 2.04849 -0.00026 -0.00007 -0.00244 -0.00251 2.04598 R7 2.05198 0.00051 0.00014 0.00020 0.00034 2.05233 R8 2.94458 -0.00024 -0.00024 0.00118 0.00094 2.94552 R9 2.49417 -0.00563 0.00063 -0.00868 -0.00805 2.48612 R10 2.03609 -0.00044 -0.00008 -0.00169 -0.00177 2.03432 R11 2.83774 0.00334 0.00059 0.01475 0.01534 2.85308 R12 2.02930 -0.00028 -0.00029 -0.00133 -0.00161 2.02769 R13 2.03379 -0.00106 -0.00032 -0.00371 -0.00403 2.02975 R14 2.05198 0.00051 0.00014 0.00020 0.00034 2.05233 R15 2.04849 -0.00026 -0.00007 -0.00244 -0.00251 2.04598 A1 2.13810 -0.00147 -0.00174 -0.01178 -0.01357 2.12453 A2 2.13117 -0.00086 0.00054 -0.00794 -0.00746 2.12371 A3 2.01391 0.00233 0.00138 0.01970 0.02103 2.03494 A4 2.09161 -0.00075 0.00034 -0.00669 -0.00635 2.08525 A5 2.17590 0.00046 0.00255 -0.00045 0.00209 2.17799 A6 2.01547 0.00030 -0.00287 0.00720 0.00432 2.01979 A7 1.94383 -0.00232 -0.00504 -0.01689 -0.02211 1.92173 A8 1.92578 -0.00088 0.00093 -0.01280 -0.01190 1.91389 A9 1.93290 0.00251 0.00184 0.01305 0.01493 1.94783 A10 1.87372 0.00072 0.00134 0.00905 0.01025 1.88397 A11 1.88262 0.00110 0.00216 0.01565 0.01791 1.90053 A12 1.90325 -0.00114 -0.00118 -0.00757 -0.00868 1.89457 A13 2.09161 -0.00075 0.00034 -0.00669 -0.00635 2.08525 A14 2.17590 0.00046 0.00255 -0.00045 0.00209 2.17799 A15 2.01547 0.00030 -0.00287 0.00720 0.00432 2.01979 A16 2.13810 -0.00147 -0.00174 -0.01178 -0.01357 2.12453 A17 2.13117 -0.00086 0.00054 -0.00794 -0.00746 2.12371 A18 2.01391 0.00233 0.00138 0.01970 0.02103 2.03494 A19 1.93290 0.00251 0.00184 0.01305 0.01493 1.94783 A20 1.90325 -0.00114 -0.00118 -0.00757 -0.00868 1.89457 A21 1.88262 0.00110 0.00216 0.01565 0.01791 1.90053 A22 1.92578 -0.00088 0.00093 -0.01280 -0.01190 1.91389 A23 1.94383 -0.00232 -0.00504 -0.01689 -0.02211 1.92173 A24 1.87372 0.00072 0.00134 0.00905 0.01025 1.88397 D1 -0.00116 -0.00001 -0.00367 -0.00183 -0.00551 -0.00666 D2 -3.11994 0.00006 -0.00436 -0.00471 -0.00907 -3.12900 D3 -3.13901 -0.00005 -0.01409 0.00468 -0.00941 3.13476 D4 0.02539 0.00001 -0.01477 0.00180 -0.01297 0.01242 D5 -0.13587 -0.00088 0.03958 -0.03244 0.00729 -0.12858 D6 -2.21499 0.00029 0.04055 -0.02453 0.01594 -2.19905 D7 1.95916 0.00065 0.04021 -0.01513 0.02502 1.98418 D8 3.02764 -0.00081 0.03889 -0.03505 0.00398 3.03162 D9 0.94852 0.00036 0.03985 -0.02714 0.01262 0.96115 D10 -1.16051 0.00073 0.03952 -0.01774 0.02171 -1.13881 D11 3.09067 0.00023 0.00476 0.00060 0.00524 3.09590 D12 0.96832 0.00048 0.00320 0.01319 0.01633 0.98465 D13 -1.06127 -0.00037 0.00107 -0.00203 -0.00096 -1.06224 D14 -1.06127 -0.00037 0.00107 -0.00203 -0.00096 -1.06224 D15 3.09957 -0.00012 -0.00049 0.01055 0.01013 3.10970 D16 1.06997 -0.00097 -0.00262 -0.00466 -0.00716 1.06281 D17 0.96832 0.00048 0.00320 0.01319 0.01633 0.98465 D18 -1.15402 0.00072 0.00164 0.02577 0.02742 -1.12660 D19 3.09957 -0.00012 -0.00049 0.01055 0.01013 3.10970 D20 -0.00116 -0.00001 -0.00367 -0.00183 -0.00551 -0.00667 D21 -3.13902 -0.00005 -0.01409 0.00468 -0.00941 3.13476 D22 -3.11994 0.00006 -0.00435 -0.00472 -0.00907 -3.12900 D23 0.02539 0.00001 -0.01477 0.00180 -0.01297 0.01242 D24 1.95916 0.00065 0.04021 -0.01513 0.02502 1.98418 D25 -2.21499 0.00029 0.04055 -0.02453 0.01594 -2.19905 D26 -0.13587 -0.00088 0.03958 -0.03244 0.00729 -0.12857 D27 -1.16051 0.00073 0.03952 -0.01775 0.02170 -1.13881 D28 0.94852 0.00036 0.03985 -0.02715 0.01262 0.96115 D29 3.02765 -0.00081 0.03889 -0.03505 0.00398 3.03163 Item Value Threshold Converged? Maximum Force 0.005631 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.072242 0.001800 NO RMS Displacement 0.027269 0.001200 NO Predicted change in Energy=-3.749058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366109 0.373237 0.079314 2 6 0 -0.005128 -0.336086 1.123272 3 1 0 1.233112 0.116072 -0.498193 4 1 0 -0.183666 1.239532 -0.238442 5 1 0 0.568642 -1.201740 1.406680 6 6 0 -1.218514 -0.046890 1.973865 7 1 0 -1.661842 0.896555 1.681323 8 1 0 -0.923839 0.030842 3.016274 9 6 0 -3.476806 -0.913194 2.742908 10 6 0 -4.694046 -0.645637 2.321547 11 1 0 -3.276494 -0.941375 3.800248 12 1 0 -5.499669 -0.459350 3.005368 13 1 0 -4.931943 -0.602407 1.275017 14 6 0 -2.291190 -1.170324 1.844216 15 1 0 -1.831957 -2.118596 2.107613 16 1 0 -2.612645 -1.230670 0.812115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315600 0.000000 3 H 1.073006 2.089696 0.000000 4 H 1.074099 2.090147 1.826716 0.000000 5 H 2.069655 1.076517 2.409708 3.038454 0.000000 6 C 2.505366 1.509785 3.485412 2.760451 2.202113 7 H 2.636832 2.139048 3.706778 2.447067 3.074627 8 H 3.225978 2.135913 4.124461 3.549924 2.517449 9 C 4.849498 3.874123 5.809255 4.936339 4.270177 10 C 5.627689 4.849499 6.607748 5.518236 5.370486 11 H 5.370485 4.270177 6.319124 5.534704 4.536741 12 H 6.607749 5.809257 7.611595 6.455105 6.319125 13 H 5.518237 4.936341 6.455105 5.313137 5.534705 14 C 3.543825 2.538069 4.422940 3.819231 2.893279 15 H 3.892907 2.735612 4.602023 4.415638 2.663608 16 H 3.461573 2.774210 4.280241 3.620152 3.236499 6 7 8 9 10 6 C 0.000000 7 H 1.082686 0.000000 8 H 1.086044 1.753910 0.000000 9 C 2.538069 2.774211 2.735613 0.000000 10 C 3.543827 3.461575 3.892908 1.315600 0.000000 11 H 2.893278 3.236499 2.663608 1.076517 2.069655 12 H 4.422941 4.280244 4.602024 2.089696 1.073006 13 H 3.819233 3.620156 4.415640 2.090147 1.074099 14 C 1.558701 2.166703 2.164756 1.509785 2.505366 15 H 2.164756 3.049885 2.504082 2.135913 3.225977 16 H 2.166703 2.486892 3.049885 2.139048 2.636832 11 12 13 14 15 11 H 0.000000 12 H 2.409708 0.000000 13 H 3.038454 1.826716 0.000000 14 C 2.202113 3.485412 2.760452 0.000000 15 H 2.517449 4.124460 3.549924 1.086044 0.000000 16 H 3.074626 3.706778 2.447067 1.082686 1.753910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813834 0.627795 0.007628 2 6 0 -1.935477 -0.349084 0.078333 3 1 0 -3.775667 0.556921 0.477942 4 1 0 -2.604385 1.537319 -0.523960 5 1 0 -2.180258 -1.242916 0.626087 6 6 0 -0.559592 -0.317020 -0.542442 7 1 0 -0.450008 0.566075 -1.159162 8 1 0 -0.425019 -1.187559 -1.177693 9 6 0 1.935477 -0.349084 -0.078332 10 6 0 2.813835 0.627795 -0.007630 11 1 0 2.180257 -1.242918 -0.626083 12 1 0 3.775668 0.556917 -0.477941 13 1 0 2.604386 1.537320 0.523957 14 6 0 0.559592 -0.317017 0.542443 15 1 0 0.425019 -1.187554 1.177697 16 1 0 0.450007 0.566080 1.159158 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2381419 1.4247130 1.3770663 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1738566076 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) = -231.692543860 A.U. after 10 cycles Convg = 0.9281D-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 -0.000454549 0.000070520 -0.000006129 2 6 -0.000687173 -0.001079627 0.000742473 3 1 0.000051643 0.000230876 -0.000438877 4 1 0.000309028 0.000556013 -0.000288327 5 1 -0.000011229 -0.000332912 0.000560202 6 6 -0.001723804 -0.001994341 -0.000559807 7 1 -0.000446413 0.000561738 0.000289879 8 1 0.000156190 0.000494910 0.000325595 9 6 0.001379234 0.000280408 0.000456235 10 6 0.000249551 0.000166065 -0.000348890 11 1 0.000515027 -0.000248786 0.000312423 12 1 -0.000417289 0.000191424 -0.000194473 13 1 -0.000621161 -0.000195535 -0.000252346 14 6 0.001577342 0.002163488 0.000306112 15 1 -0.000100445 -0.000559266 -0.000229036 16 1 0.000224048 -0.000304978 -0.000675035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163488 RMS 0.000701140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002955222 RMS 0.000597276 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 6 7 8 Trust test= 7.20D-01 RLast= 1.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00237 0.00240 0.01256 0.01390 Eigenvalues --- 0.02675 0.02681 0.02681 0.03573 0.04077 Eigenvalues --- 0.04518 0.05374 0.05652 0.08399 0.08989 Eigenvalues --- 0.12642 0.12676 0.14703 0.15674 0.15998 Eigenvalues --- 0.16000 0.16000 0.16223 0.21597 0.21971 Eigenvalues --- 0.22000 0.23161 0.27280 0.28519 0.30051 Eigenvalues --- 0.36674 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37275 0.37349 Eigenvalues --- 0.53930 0.598061000.000001000.000001000.00000 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=-8.11517564D-05. Quartic linear search produced a step of -0.21735. Iteration 1 RMS(Cart)= 0.03227653 RMS(Int)= 0.00050190 Iteration 2 RMS(Cart)= 0.00068926 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48612 0.00102 0.00175 -0.00110 0.00065 2.48677 R2 2.02769 0.00022 0.00035 0.00021 0.00056 2.02824 R3 2.02975 0.00038 0.00088 0.00011 0.00098 2.03074 R4 2.03432 0.00041 0.00038 0.00086 0.00125 2.03557 R5 2.85308 -0.00085 -0.00333 -0.00031 -0.00364 2.84944 R6 2.04598 0.00059 0.00054 0.00153 0.00207 2.04805 R7 2.05233 0.00039 -0.00007 0.00149 0.00142 2.05374 R8 2.94552 -0.00296 -0.00020 -0.01021 -0.01042 2.93510 R9 2.48612 0.00102 0.00175 -0.00110 0.00065 2.48677 R10 2.03432 0.00041 0.00038 0.00086 0.00125 2.03557 R11 2.85308 -0.00085 -0.00333 -0.00031 -0.00364 2.84944 R12 2.02769 0.00022 0.00035 0.00021 0.00056 2.02824 R13 2.02975 0.00038 0.00088 0.00011 0.00099 2.03074 R14 2.05233 0.00039 -0.00007 0.00149 0.00142 2.05374 R15 2.04598 0.00059 0.00054 0.00153 0.00207 2.04805 A1 2.12453 0.00026 0.00295 -0.00185 0.00109 2.12563 A2 2.12371 0.00037 0.00162 0.00135 0.00297 2.12669 A3 2.03494 -0.00063 -0.00457 0.00050 -0.00407 2.03087 A4 2.08525 0.00071 0.00138 0.00304 0.00443 2.08968 A5 2.17799 -0.00041 -0.00045 0.00062 0.00017 2.17816 A6 2.01979 -0.00029 -0.00094 -0.00366 -0.00460 2.01519 A7 1.92173 0.00076 0.00481 -0.00188 0.00297 1.92470 A8 1.91389 0.00026 0.00259 -0.00268 -0.00009 1.91380 A9 1.94783 -0.00148 -0.00324 -0.00218 -0.00543 1.94240 A10 1.88397 -0.00044 -0.00223 -0.00061 -0.00281 1.88116 A11 1.90053 0.00028 -0.00389 0.00660 0.00269 1.90322 A12 1.89457 0.00065 0.00189 0.00088 0.00274 1.89731 A13 2.08525 0.00071 0.00138 0.00304 0.00443 2.08968 A14 2.17799 -0.00041 -0.00045 0.00062 0.00017 2.17816 A15 2.01979 -0.00029 -0.00094 -0.00366 -0.00460 2.01519 A16 2.12453 0.00026 0.00295 -0.00185 0.00109 2.12563 A17 2.12371 0.00037 0.00162 0.00135 0.00297 2.12669 A18 2.03494 -0.00063 -0.00457 0.00050 -0.00407 2.03087 A19 1.94783 -0.00148 -0.00324 -0.00218 -0.00543 1.94240 A20 1.89457 0.00065 0.00189 0.00088 0.00274 1.89731 A21 1.90053 0.00028 -0.00389 0.00660 0.00269 1.90322 A22 1.91389 0.00026 0.00259 -0.00268 -0.00009 1.91380 A23 1.92173 0.00076 0.00481 -0.00188 0.00297 1.92470 A24 1.88397 -0.00044 -0.00223 -0.00061 -0.00281 1.88116 D1 -0.00666 0.00009 0.00120 -0.00009 0.00111 -0.00556 D2 -3.12900 0.00007 0.00197 -0.00018 0.00179 -3.12721 D3 3.13476 0.00029 0.00205 0.00215 0.00420 3.13896 D4 0.01242 0.00027 0.00282 0.00206 0.00488 0.01730 D5 -0.12858 0.00014 -0.00159 0.04028 0.03867 -0.08991 D6 -2.19905 0.00006 -0.00346 0.04381 0.04036 -2.15869 D7 1.98418 0.00003 -0.00544 0.04591 0.04048 2.02466 D8 3.03162 0.00011 -0.00087 0.04013 0.03924 3.07086 D9 0.96115 0.00003 -0.00274 0.04365 0.04093 1.00208 D10 -1.13881 0.00000 -0.00472 0.04575 0.04105 -1.09776 D11 3.09590 -0.00026 -0.00114 -0.00924 -0.01036 3.08555 D12 0.98465 -0.00008 -0.00355 -0.00511 -0.00864 0.97601 D13 -1.06224 -0.00008 0.00021 -0.00853 -0.00833 -1.07056 D14 -1.06224 -0.00008 0.00021 -0.00853 -0.00833 -1.07056 D15 3.10970 0.00010 -0.00220 -0.00440 -0.00661 3.10309 D16 1.06281 0.00010 0.00156 -0.00783 -0.00630 1.05651 D17 0.98465 -0.00008 -0.00355 -0.00511 -0.00864 0.97601 D18 -1.12660 0.00009 -0.00596 -0.00097 -0.00693 -1.13353 D19 3.10970 0.00010 -0.00220 -0.00440 -0.00661 3.10309 D20 -0.00667 0.00009 0.00120 -0.00009 0.00111 -0.00556 D21 3.13476 0.00029 0.00205 0.00215 0.00420 3.13895 D22 -3.12900 0.00007 0.00197 -0.00018 0.00179 -3.12721 D23 0.01242 0.00027 0.00282 0.00206 0.00488 0.01730 D24 1.98418 0.00003 -0.00544 0.04591 0.04048 2.02466 D25 -2.19905 0.00006 -0.00346 0.04381 0.04036 -2.15869 D26 -0.12857 0.00014 -0.00159 0.04028 0.03867 -0.08991 D27 -1.13881 0.00000 -0.00472 0.04575 0.04105 -1.09776 D28 0.96115 0.00003 -0.00274 0.04365 0.04093 1.00208 D29 3.03163 0.00011 -0.00087 0.04013 0.03924 3.07086 Item Value Threshold Converged? Maximum Force 0.002955 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.117910 0.001800 NO RMS Displacement 0.032393 0.001200 NO Predicted change in Energy=-6.434073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385597 0.378689 0.092532 2 6 0 -0.014903 -0.345916 1.115396 3 1 0 1.248615 0.110920 -0.486669 4 1 0 -0.131606 1.271825 -0.206832 5 1 0 0.527938 -1.236636 1.384190 6 6 0 -1.224747 -0.043514 1.963016 7 1 0 -1.663726 0.902201 1.667199 8 1 0 -0.929154 0.039423 3.005544 9 6 0 -3.471556 -0.898140 2.742947 10 6 0 -4.700001 -0.666715 2.331768 11 1 0 -3.250550 -0.889434 3.797171 12 1 0 -5.499641 -0.472127 3.020742 13 1 0 -4.957932 -0.664802 1.288563 14 6 0 -2.295803 -1.161178 1.836280 15 1 0 -1.839320 -2.112539 2.096384 16 1 0 -2.623087 -1.222087 0.804892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315942 0.000000 3 H 1.073300 2.090882 0.000000 4 H 1.074621 2.092604 1.825108 0.000000 5 H 2.073142 1.077176 2.415656 3.042816 0.000000 6 C 2.504032 1.507856 3.484584 2.762845 2.197836 7 H 2.636924 2.140304 3.707695 2.448674 3.075404 8 H 3.213925 2.134714 4.116229 3.531892 2.525912 9 C 4.851044 3.860353 5.807636 4.956330 4.237541 10 C 5.654234 4.851043 6.628298 5.574286 5.343600 11 H 5.343600 4.237540 6.292415 5.516421 4.496665 12 H 6.628298 5.807635 7.627636 6.501877 6.292415 13 H 5.574286 4.956330 6.501878 5.411114 5.516421 14 C 3.549895 2.527218 4.424615 3.844159 2.860697 15 H 3.895112 2.722461 4.599051 4.435652 2.622658 16 H 3.481683 2.768882 4.293613 3.667514 3.203866 6 7 8 9 10 6 C 0.000000 7 H 1.083783 0.000000 8 H 1.086793 1.753610 0.000000 9 C 2.527218 2.768883 2.722461 0.000000 10 C 3.549895 3.481684 3.895112 1.315942 0.000000 11 H 2.860697 3.203865 2.622657 1.077176 2.073142 12 H 4.424615 4.293612 4.599051 2.090882 1.073300 13 H 3.844159 3.667514 4.435652 2.092604 1.074621 14 C 1.553189 2.164634 2.162488 1.507856 2.504032 15 H 2.162488 3.050195 2.507173 2.134714 3.213925 16 H 2.164634 2.485266 3.050195 2.140304 2.636924 11 12 13 14 15 11 H 0.000000 12 H 2.415656 0.000000 13 H 3.042816 1.825108 0.000000 14 C 2.197836 3.484584 2.762845 0.000000 15 H 2.525913 4.116229 3.531892 1.086793 0.000000 16 H 3.075404 3.707695 2.448674 1.083783 1.753610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827117 0.611708 0.000881 2 6 0 1.927870 -0.344321 -0.094338 3 1 0 3.783365 0.538526 -0.480997 4 1 0 2.645439 1.506755 0.567179 5 1 0 2.145164 -1.226334 -0.673254 6 6 0 0.559729 -0.304956 0.538333 7 1 0 0.456709 0.579848 1.155662 8 1 0 0.427859 -1.173379 1.178311 9 6 0 -1.927870 -0.344321 0.094338 10 6 0 -2.827117 0.611708 -0.000881 11 1 0 -2.145164 -1.226334 0.673255 12 1 0 -3.783365 0.538526 0.480998 13 1 0 -2.645439 1.506755 -0.567179 14 6 0 -0.559729 -0.304956 -0.538333 15 1 0 -0.427859 -1.173379 -1.178311 16 1 0 -0.456709 0.579848 -1.155662 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5150558 1.4185986 1.3760376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3020457796 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) = -231.692594883 A.U. after 13 cycles Convg = 0.2235D-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 0.000168602 -0.000026614 -0.000121493 2 6 0.000229733 -0.000266439 0.000006721 3 1 0.000022583 0.000068003 -0.000141312 4 1 0.000026709 -0.000030050 0.000054213 5 1 0.000154379 0.000171886 -0.000038073 6 6 -0.000556053 -0.000284344 -0.000304384 7 1 -0.000040685 -0.000094711 0.000249819 8 1 0.000039029 0.000119505 0.000040427 9 6 -0.000023794 0.000028852 0.000349912 10 6 -0.000172767 0.000031534 0.000114274 11 1 -0.000195663 -0.000124295 -0.000033399 12 1 -0.000135359 0.000062135 -0.000053998 13 1 0.000031522 -0.000037247 0.000046664 14 6 0.000272927 0.000611149 -0.000185954 15 1 -0.000049868 -0.000106963 -0.000059242 16 1 0.000228707 -0.000122401 0.000075826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611149 RMS 0.000185442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000634618 RMS 0.000160144 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 7 8 9 Trust test= 7.93D-01 RLast= 1.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00206 0.00237 0.00253 0.01261 0.01400 Eigenvalues --- 0.02651 0.02681 0.02681 0.03579 0.04099 Eigenvalues --- 0.04531 0.05372 0.05543 0.08292 0.08950 Eigenvalues --- 0.12613 0.12676 0.14777 0.15929 0.15998 Eigenvalues --- 0.16000 0.16000 0.16224 0.21645 0.21957 Eigenvalues --- 0.22000 0.23703 0.24400 0.28519 0.31735 Eigenvalues --- 0.36706 0.37181 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37263 0.37422 Eigenvalues --- 0.53930 0.597901000.000001000.000001000.00000 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=-1.05374894D-05. Quartic linear search produced a step of -0.16554. Iteration 1 RMS(Cart)= 0.01212901 RMS(Int)= 0.00006853 Iteration 2 RMS(Cart)= 0.00009350 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48677 0.00023 -0.00011 0.00065 0.00055 2.48732 R2 2.02824 0.00008 -0.00009 0.00029 0.00019 2.02844 R3 2.03074 -0.00005 -0.00016 0.00009 -0.00008 2.03066 R4 2.03557 -0.00007 -0.00021 0.00000 -0.00020 2.03537 R5 2.84944 0.00063 0.00060 0.00140 0.00200 2.85144 R6 2.04805 -0.00013 -0.00034 0.00004 -0.00031 2.04775 R7 2.05374 0.00006 -0.00023 0.00033 0.00010 2.05384 R8 2.93510 -0.00024 0.00172 -0.00277 -0.00104 2.93406 R9 2.48677 0.00023 -0.00011 0.00065 0.00055 2.48732 R10 2.03557 -0.00007 -0.00021 0.00000 -0.00020 2.03537 R11 2.84944 0.00063 0.00060 0.00140 0.00200 2.85144 R12 2.02824 0.00008 -0.00009 0.00029 0.00019 2.02844 R13 2.03074 -0.00005 -0.00016 0.00009 -0.00008 2.03066 R14 2.05374 0.00006 -0.00023 0.00033 0.00010 2.05384 R15 2.04805 -0.00013 -0.00034 0.00004 -0.00031 2.04775 A1 2.12563 0.00020 -0.00018 0.00125 0.00107 2.12670 A2 2.12669 -0.00013 -0.00049 -0.00018 -0.00068 2.12601 A3 2.03087 -0.00007 0.00067 -0.00106 -0.00039 2.03048 A4 2.08968 -0.00015 -0.00073 0.00013 -0.00060 2.08908 A5 2.17816 -0.00001 -0.00003 -0.00049 -0.00051 2.17765 A6 2.01519 0.00016 0.00076 0.00038 0.00114 2.01633 A7 1.92470 0.00004 -0.00049 0.00145 0.00096 1.92565 A8 1.91380 -0.00015 0.00002 -0.00019 -0.00017 1.91362 A9 1.94240 0.00031 0.00090 0.00012 0.00102 1.94342 A10 1.88116 -0.00004 0.00046 -0.00200 -0.00154 1.87962 A11 1.90322 -0.00020 -0.00045 -0.00045 -0.00090 1.90233 A12 1.89731 0.00002 -0.00045 0.00099 0.00054 1.89785 A13 2.08968 -0.00015 -0.00073 0.00013 -0.00060 2.08908 A14 2.17816 -0.00001 -0.00003 -0.00049 -0.00051 2.17765 A15 2.01519 0.00016 0.00076 0.00038 0.00114 2.01633 A16 2.12563 0.00020 -0.00018 0.00125 0.00107 2.12670 A17 2.12669 -0.00013 -0.00049 -0.00018 -0.00068 2.12601 A18 2.03087 -0.00007 0.00067 -0.00106 -0.00039 2.03048 A19 1.94240 0.00031 0.00090 0.00012 0.00102 1.94342 A20 1.89731 0.00002 -0.00045 0.00099 0.00054 1.89785 A21 1.90322 -0.00020 -0.00045 -0.00045 -0.00090 1.90233 A22 1.91380 -0.00015 0.00001 -0.00019 -0.00017 1.91362 A23 1.92470 0.00004 -0.00049 0.00145 0.00096 1.92565 A24 1.88116 -0.00004 0.00046 -0.00200 -0.00154 1.87962 D1 -0.00556 0.00006 -0.00018 0.00323 0.00304 -0.00251 D2 -3.12721 0.00001 -0.00030 0.00135 0.00105 -3.12616 D3 3.13896 0.00005 -0.00070 0.00275 0.00205 3.14101 D4 0.01730 0.00000 -0.00081 0.00087 0.00006 0.01736 D5 -0.08991 -0.00005 -0.00640 -0.00868 -0.01508 -0.10498 D6 -2.15869 0.00007 -0.00668 -0.00698 -0.01366 -2.17236 D7 2.02466 -0.00006 -0.00670 -0.00818 -0.01488 2.00978 D8 3.07086 -0.00009 -0.00650 -0.01048 -0.01698 3.05388 D9 1.00208 0.00003 -0.00678 -0.00879 -0.01556 0.98651 D10 -1.09776 -0.00011 -0.00679 -0.00998 -0.01678 -1.11454 D11 3.08555 -0.00005 0.00171 0.00061 0.00233 3.08788 D12 0.97601 -0.00008 0.00143 0.00012 0.00155 0.97756 D13 -1.07056 0.00007 0.00138 0.00221 0.00359 -1.06697 D14 -1.07056 0.00007 0.00138 0.00221 0.00359 -1.06697 D15 3.10309 0.00004 0.00110 0.00171 0.00281 3.10589 D16 1.05651 0.00019 0.00104 0.00380 0.00485 1.06136 D17 0.97601 -0.00008 0.00143 0.00012 0.00155 0.97756 D18 -1.13353 -0.00011 0.00115 -0.00038 0.00077 -1.13276 D19 3.10309 0.00004 0.00110 0.00171 0.00281 3.10589 D20 -0.00556 0.00006 -0.00018 0.00323 0.00304 -0.00251 D21 3.13895 0.00005 -0.00069 0.00275 0.00205 3.14101 D22 -3.12721 0.00001 -0.00030 0.00135 0.00105 -3.12616 D23 0.01730 0.00000 -0.00081 0.00087 0.00006 0.01736 D24 2.02466 -0.00006 -0.00670 -0.00818 -0.01488 2.00978 D25 -2.15869 0.00007 -0.00668 -0.00698 -0.01366 -2.17236 D26 -0.08991 -0.00005 -0.00640 -0.00868 -0.01508 -0.10498 D27 -1.09776 -0.00011 -0.00679 -0.00998 -0.01678 -1.11454 D28 1.00208 0.00003 -0.00678 -0.00879 -0.01557 0.98651 D29 3.07086 -0.00009 -0.00650 -0.01048 -0.01698 3.05388 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.042279 0.001800 NO RMS Displacement 0.012120 0.001200 NO Predicted change in Energy=-7.519618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377826 0.375892 0.087764 2 6 0 -0.012125 -0.343287 1.118872 3 1 0 1.241551 0.112324 -0.492499 4 1 0 -0.150315 1.260304 -0.218181 5 1 0 0.542552 -1.224180 1.395348 6 6 0 -1.223973 -0.045093 1.967008 7 1 0 -1.665452 0.900069 1.673751 8 1 0 -0.928768 0.037593 3.009719 9 6 0 -3.472172 -0.903264 2.743214 10 6 0 -4.697030 -0.658375 2.328223 11 1 0 -3.257831 -0.910359 3.798716 12 1 0 -5.499621 -0.465399 3.014373 13 1 0 -4.948621 -0.642429 1.283633 14 6 0 -2.293010 -1.163717 1.838466 15 1 0 -1.836056 -2.114922 2.098530 16 1 0 -2.616829 -1.225187 0.806188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316232 0.000000 3 H 1.073403 2.091842 0.000000 4 H 1.074579 2.092442 1.824939 0.000000 5 H 2.072954 1.077069 2.416362 3.042401 0.000000 6 C 2.504905 1.508917 3.486081 2.762581 2.199466 7 H 2.639148 2.141802 3.709966 2.450472 3.076560 8 H 3.218611 2.135557 4.120850 3.538411 2.522508 9 C 4.848726 3.863157 5.806931 4.948295 4.247086 10 C 5.643008 4.848726 6.619456 5.553209 5.351973 11 H 5.351973 4.247086 6.301178 5.523034 4.507502 12 H 6.619456 5.806931 7.620717 6.484022 6.301178 13 H 5.553209 4.948295 6.484021 5.375834 5.523033 14 C 3.545239 2.528508 4.422081 3.833643 2.870613 15 H 3.892121 2.724911 4.598447 4.427304 2.635462 16 H 3.470958 2.767671 4.285163 3.648382 3.213845 6 7 8 9 10 6 C 0.000000 7 H 1.083621 0.000000 8 H 1.086844 1.752536 0.000000 9 C 2.528508 2.767671 2.724911 0.000000 10 C 3.545239 3.470958 3.892121 1.316232 0.000000 11 H 2.870613 3.213845 2.635463 1.077069 2.072954 12 H 4.422081 4.285163 4.598448 2.091842 1.073403 13 H 3.833643 3.648382 4.427304 2.092442 1.074579 14 C 1.552637 2.163371 2.162437 1.508917 2.504905 15 H 2.162437 3.049543 2.507340 2.135558 3.218611 16 H 2.163371 2.484853 3.049543 2.141802 2.639148 11 12 13 14 15 11 H 0.000000 12 H 2.416362 0.000000 13 H 3.042401 1.824939 0.000000 14 C 2.199466 3.486082 2.762581 0.000000 15 H 2.522508 4.120850 3.538411 1.086844 0.000000 16 H 3.076560 3.709966 2.450472 1.083621 1.752536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821503 0.617483 0.002056 2 6 0 -1.929552 -0.346583 0.088453 3 1 0 -3.779994 0.546892 0.480080 4 1 0 -2.630508 1.517840 -0.552560 5 1 0 -2.156749 -1.234569 0.654086 6 6 0 -0.558090 -0.308842 -0.539635 7 1 0 -0.451175 0.574849 -1.157612 8 1 0 -0.425203 -1.177360 -1.179360 9 6 0 1.929552 -0.346583 -0.088453 10 6 0 2.821503 0.617483 -0.002056 11 1 0 2.156749 -1.234570 -0.654085 12 1 0 3.779994 0.546892 -0.480079 13 1 0 2.630508 1.517840 0.552560 14 6 0 0.558090 -0.308842 0.539635 15 1 0 0.425203 -1.177359 1.179360 16 1 0 0.451175 0.574849 1.157612 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4121731 1.4219420 1.3774414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2866581319 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) = -231.692602076 A.U. after 13 cycles Convg = 0.2233D-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 -0.000097711 -0.000159951 0.000074826 2 6 0.000090493 0.000150306 0.000011695 3 1 0.000004839 0.000035519 0.000019597 4 1 0.000009568 0.000012223 0.000012198 5 1 -0.000027068 0.000004120 -0.000031734 6 6 -0.000075339 -0.000098369 -0.000086410 7 1 0.000029299 -0.000000215 -0.000008685 8 1 0.000065534 0.000036171 -0.000004729 9 6 -0.000114056 -0.000123173 -0.000052480 10 6 0.000178927 0.000066133 0.000065850 11 1 -0.000005473 0.000033488 -0.000024643 12 1 -0.000005671 -0.000034531 -0.000021048 13 1 -0.000003345 -0.000019386 -0.000001428 14 6 0.000033570 0.000146644 0.000014032 15 1 -0.000059705 -0.000042914 0.000014853 16 1 -0.000023860 -0.000006065 0.000018105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178927 RMS 0.000066097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169517 RMS 0.000041403 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 9.56D-01 RLast= 5.50D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00205 0.00237 0.00254 0.01260 0.01451 Eigenvalues --- 0.02681 0.02681 0.02745 0.03570 0.04090 Eigenvalues --- 0.04511 0.05370 0.05388 0.08131 0.08961 Eigenvalues --- 0.12312 0.12621 0.14785 0.15769 0.15999 Eigenvalues --- 0.16000 0.16000 0.16214 0.21478 0.21955 Eigenvalues --- 0.22000 0.22898 0.25049 0.28519 0.32523 Eigenvalues --- 0.36705 0.37148 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37315 0.37410 Eigenvalues --- 0.53930 0.612551000.000001000.000001000.00000 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=-6.91575826D-07. Quartic linear search produced a step of -0.02906. Iteration 1 RMS(Cart)= 0.00064961 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48732 -0.00017 -0.00002 -0.00023 -0.00024 2.48707 R2 2.02844 -0.00002 -0.00001 -0.00002 -0.00002 2.02841 R3 2.03066 0.00000 0.00000 0.00001 0.00001 2.03067 R4 2.03537 -0.00003 0.00001 -0.00007 -0.00006 2.03530 R5 2.85144 -0.00007 -0.00006 -0.00011 -0.00017 2.85127 R6 2.04775 -0.00001 0.00001 -0.00003 -0.00002 2.04773 R7 2.05384 0.00002 0.00000 0.00007 0.00006 2.05390 R8 2.93406 -0.00002 0.00003 -0.00025 -0.00022 2.93384 R9 2.48732 -0.00017 -0.00002 -0.00023 -0.00024 2.48707 R10 2.03537 -0.00003 0.00001 -0.00007 -0.00006 2.03530 R11 2.85144 -0.00007 -0.00006 -0.00011 -0.00017 2.85127 R12 2.02844 -0.00002 -0.00001 -0.00002 -0.00002 2.02841 R13 2.03066 0.00000 0.00000 0.00001 0.00001 2.03067 R14 2.05384 0.00002 0.00000 0.00007 0.00006 2.05390 R15 2.04775 -0.00001 0.00001 -0.00003 -0.00002 2.04773 A1 2.12670 0.00002 -0.00003 0.00025 0.00022 2.12691 A2 2.12601 -0.00001 0.00002 -0.00009 -0.00007 2.12594 A3 2.03048 -0.00001 0.00001 -0.00016 -0.00015 2.03032 A4 2.08908 0.00001 0.00002 0.00003 0.00005 2.08913 A5 2.17765 -0.00004 0.00001 -0.00020 -0.00019 2.17746 A6 2.01633 0.00003 -0.00003 0.00015 0.00012 2.01645 A7 1.92565 -0.00003 -0.00003 -0.00024 -0.00027 1.92539 A8 1.91362 -0.00007 0.00001 -0.00047 -0.00046 1.91316 A9 1.94342 0.00006 -0.00003 0.00037 0.00035 1.94377 A10 1.87962 0.00000 0.00004 -0.00027 -0.00023 1.87939 A11 1.90233 -0.00001 0.00003 -0.00002 0.00001 1.90233 A12 1.89785 0.00004 -0.00002 0.00062 0.00060 1.89845 A13 2.08908 0.00001 0.00002 0.00003 0.00005 2.08913 A14 2.17765 -0.00004 0.00001 -0.00020 -0.00019 2.17746 A15 2.01633 0.00003 -0.00003 0.00015 0.00012 2.01645 A16 2.12670 0.00002 -0.00003 0.00025 0.00022 2.12691 A17 2.12601 -0.00001 0.00002 -0.00009 -0.00007 2.12594 A18 2.03048 -0.00001 0.00001 -0.00016 -0.00015 2.03032 A19 1.94342 0.00006 -0.00003 0.00037 0.00035 1.94377 A20 1.89785 0.00004 -0.00002 0.00062 0.00060 1.89845 A21 1.90233 -0.00001 0.00003 -0.00002 0.00001 1.90233 A22 1.91362 -0.00007 0.00001 -0.00047 -0.00046 1.91316 A23 1.92565 -0.00003 -0.00003 -0.00024 -0.00027 1.92539 A24 1.87962 0.00000 0.00004 -0.00027 -0.00023 1.87939 D1 -0.00251 -0.00004 -0.00009 -0.00155 -0.00164 -0.00416 D2 -3.12616 -0.00002 -0.00003 -0.00030 -0.00033 -3.12649 D3 3.14101 0.00001 -0.00006 -0.00009 -0.00014 3.14086 D4 0.01736 0.00003 0.00000 0.00117 0.00116 0.01852 D5 -0.10498 -0.00003 0.00044 -0.00176 -0.00132 -0.10631 D6 -2.17236 0.00003 0.00040 -0.00099 -0.00060 -2.17295 D7 2.00978 -0.00002 0.00043 -0.00170 -0.00127 2.00851 D8 3.05388 -0.00001 0.00049 -0.00056 -0.00006 3.05382 D9 0.98651 0.00005 0.00045 0.00021 0.00066 0.98718 D10 -1.11454 0.00000 0.00049 -0.00049 0.00000 -1.11454 D11 3.08788 -0.00001 -0.00007 0.00001 -0.00005 3.08782 D12 0.97756 0.00001 -0.00005 -0.00005 -0.00009 0.97747 D13 -1.06697 -0.00001 -0.00010 -0.00006 -0.00016 -1.06714 D14 -1.06697 -0.00001 -0.00010 -0.00006 -0.00016 -1.06714 D15 3.10589 0.00000 -0.00008 -0.00012 -0.00020 3.10569 D16 1.06136 -0.00002 -0.00014 -0.00013 -0.00027 1.06109 D17 0.97756 0.00001 -0.00005 -0.00005 -0.00009 0.97747 D18 -1.13276 0.00002 -0.00002 -0.00011 -0.00013 -1.13289 D19 3.10589 0.00000 -0.00008 -0.00012 -0.00020 3.10569 D20 -0.00251 -0.00004 -0.00009 -0.00155 -0.00164 -0.00416 D21 3.14101 0.00001 -0.00006 -0.00009 -0.00015 3.14086 D22 -3.12616 -0.00002 -0.00003 -0.00030 -0.00033 -3.12649 D23 0.01736 0.00003 0.00000 0.00117 0.00116 0.01852 D24 2.00978 -0.00002 0.00043 -0.00170 -0.00127 2.00851 D25 -2.17236 0.00003 0.00040 -0.00099 -0.00060 -2.17295 D26 -0.10498 -0.00003 0.00044 -0.00176 -0.00132 -0.10631 D27 -1.11454 0.00000 0.00049 -0.00049 0.00000 -1.11454 D28 0.98651 0.00005 0.00045 0.00021 0.00067 0.98718 D29 3.05388 -0.00001 0.00049 -0.00055 -0.00006 3.05382 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002237 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-3.522611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377064 0.375555 0.087581 2 6 0 -0.011895 -0.343123 1.119250 3 1 0 1.241076 0.112772 -0.492588 4 1 0 -0.151498 1.259752 -0.218283 5 1 0 0.542997 -1.223871 1.395624 6 6 0 -1.223869 -0.045293 1.967174 7 1 0 -1.665264 0.899853 1.673779 8 1 0 -0.928252 0.037936 3.009760 9 6 0 -3.472142 -0.903729 2.743287 10 6 0 -4.696527 -0.657739 2.327958 11 1 0 -3.258064 -0.910913 3.798808 12 1 0 -5.499576 -0.465350 3.013717 13 1 0 -4.947709 -0.641564 1.283266 14 6 0 -2.292880 -1.163787 1.838704 15 1 0 -1.836501 -2.115347 2.098613 16 1 0 -2.616835 -1.225182 0.806476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316103 0.000000 3 H 1.073390 2.091841 0.000000 4 H 1.074587 2.092294 1.824848 0.000000 5 H 2.072841 1.077035 2.416458 3.042269 0.000000 6 C 2.504590 1.508827 3.485881 2.762127 2.199439 7 H 2.638563 2.141523 3.709373 2.449676 3.076359 8 H 3.218224 2.135169 4.120440 3.537859 2.522333 9 C 4.848271 3.863300 5.806771 4.947548 4.247355 10 C 5.641658 4.848271 6.618481 5.551342 5.351856 11 H 5.351855 4.247355 6.301291 5.522640 4.507915 12 H 6.618481 5.806770 7.620025 6.482572 6.301291 13 H 5.551342 4.947548 6.482572 5.373387 5.522641 14 C 3.544659 2.528635 4.421919 3.832787 2.870911 15 H 3.892135 2.725641 4.598947 4.427024 2.636462 16 H 3.470245 2.767953 4.284993 3.647316 3.214286 6 7 8 9 10 6 C 0.000000 7 H 1.083610 0.000000 8 H 1.086877 1.752408 0.000000 9 C 2.528635 2.767953 2.725641 0.000000 10 C 3.544659 3.470245 3.892135 1.316103 0.000000 11 H 2.870911 3.214285 2.636462 1.077035 2.072841 12 H 4.421919 4.284993 4.598947 2.091841 1.073390 13 H 3.832787 3.647316 4.427024 2.092294 1.074587 14 C 1.552520 2.163264 2.162804 1.508827 2.504590 15 H 2.162804 3.049793 2.508333 2.135168 3.218224 16 H 2.163264 2.484648 3.049793 2.141523 2.638563 11 12 13 14 15 11 H 0.000000 12 H 2.416458 0.000000 13 H 3.042269 1.824848 0.000000 14 C 2.199439 3.485881 2.762127 0.000000 15 H 2.522333 4.120440 3.537859 1.086877 0.000000 16 H 3.076360 3.709373 2.449676 1.083610 1.752408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820828 0.617841 -0.002398 2 6 0 1.929642 -0.346825 -0.088041 3 1 0 3.779699 0.547447 -0.479659 4 1 0 2.629366 1.518213 0.552047 5 1 0 2.157116 -1.234755 -0.653585 6 6 0 0.558064 -0.309052 0.539578 7 1 0 0.451258 0.574697 1.157469 8 1 0 0.425678 -1.177383 1.179717 9 6 0 -1.929642 -0.346825 0.088041 10 6 0 -2.820828 0.617841 0.002398 11 1 0 -2.157116 -1.234755 0.653586 12 1 0 -3.779699 0.547448 0.479660 13 1 0 -2.629366 1.518213 -0.552047 14 6 0 -0.558064 -0.309053 -0.539578 15 1 0 -0.425678 -1.177383 -1.179716 16 1 0 -0.451258 0.574697 -1.157469 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4071443 1.4223489 1.3777204 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2991776727 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) = -231.692602334 A.U. after 14 cycles Convg = 0.2377D-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 0.000036858 0.000036805 0.000019813 2 6 -0.000032626 -0.000047836 -0.000031379 3 1 -0.000010863 -0.000007534 -0.000003605 4 1 -0.000009149 -0.000004536 -0.000007779 5 1 0.000011033 0.000009881 0.000008555 6 6 -0.000007384 -0.000009542 0.000014439 7 1 -0.000002886 0.000002011 -0.000010009 8 1 -0.000009140 -0.000007582 0.000005022 9 6 0.000020731 0.000061645 0.000010756 10 6 -0.000026099 -0.000049188 -0.000001187 11 1 -0.000005622 -0.000016162 0.000000827 12 1 0.000007705 0.000011153 -0.000001855 13 1 0.000002626 0.000012045 -0.000003512 14 6 0.000018118 -0.000002892 0.000004174 15 1 0.000012267 0.000003980 0.000000372 16 1 -0.000005569 0.000007751 -0.000004631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061645 RMS 0.000019065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037455 RMS 0.000008184 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Trust test= 7.34D-01 RLast= 4.36D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00207 0.00237 0.00259 0.01260 0.01687 Eigenvalues --- 0.02681 0.02681 0.02909 0.03705 0.04087 Eigenvalues --- 0.04513 0.05368 0.05447 0.07964 0.08966 Eigenvalues --- 0.12564 0.12624 0.14783 0.15663 0.15998 Eigenvalues --- 0.16000 0.16000 0.16219 0.20673 0.21955 Eigenvalues --- 0.22000 0.22582 0.25567 0.28519 0.32347 Eigenvalues --- 0.36711 0.37141 0.37211 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.37427 Eigenvalues --- 0.53930 0.609701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.69859537D-08. Quartic linear search produced a step of -0.21021. Iteration 1 RMS(Cart)= 0.00044076 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48707 0.00001 0.00005 -0.00006 -0.00001 2.48707 R2 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02840 R3 2.03067 0.00000 0.00000 0.00001 0.00000 2.03068 R4 2.03530 0.00000 0.00001 -0.00002 0.00000 2.03530 R5 2.85127 0.00001 0.00004 -0.00002 0.00001 2.85128 R6 2.04773 0.00001 0.00000 0.00001 0.00001 2.04774 R7 2.05390 0.00000 -0.00001 0.00002 0.00001 2.05391 R8 2.93384 -0.00004 0.00005 -0.00019 -0.00015 2.93369 R9 2.48707 0.00001 0.00005 -0.00006 -0.00001 2.48707 R10 2.03530 0.00000 0.00001 -0.00002 0.00000 2.03530 R11 2.85127 0.00001 0.00004 -0.00002 0.00001 2.85128 R12 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02840 R13 2.03067 0.00000 0.00000 0.00001 0.00000 2.03068 R14 2.05390 0.00000 -0.00001 0.00002 0.00001 2.05391 R15 2.04773 0.00001 0.00000 0.00001 0.00001 2.04774 A1 2.12691 0.00000 -0.00005 0.00002 -0.00002 2.12689 A2 2.12594 0.00000 0.00001 -0.00002 -0.00001 2.12594 A3 2.03032 0.00000 0.00003 0.00000 0.00003 2.03035 A4 2.08913 0.00000 -0.00001 0.00003 0.00002 2.08914 A5 2.17746 -0.00001 0.00004 -0.00007 -0.00003 2.17743 A6 2.01645 0.00001 -0.00003 0.00005 0.00003 2.01648 A7 1.92539 0.00000 0.00006 -0.00013 -0.00007 1.92531 A8 1.91316 0.00001 0.00010 -0.00009 0.00001 1.91317 A9 1.94377 0.00000 -0.00007 0.00009 0.00001 1.94378 A10 1.87939 0.00000 0.00005 0.00001 0.00006 1.87945 A11 1.90233 0.00000 0.00000 0.00003 0.00003 1.90237 A12 1.89845 -0.00001 -0.00013 0.00009 -0.00003 1.89842 A13 2.08913 0.00000 -0.00001 0.00003 0.00002 2.08914 A14 2.17746 -0.00001 0.00004 -0.00007 -0.00003 2.17743 A15 2.01645 0.00001 -0.00003 0.00005 0.00003 2.01648 A16 2.12691 0.00000 -0.00005 0.00002 -0.00002 2.12689 A17 2.12594 0.00000 0.00001 -0.00002 -0.00001 2.12594 A18 2.03032 0.00000 0.00003 0.00000 0.00003 2.03035 A19 1.94377 0.00000 -0.00007 0.00009 0.00001 1.94378 A20 1.89845 -0.00001 -0.00013 0.00009 -0.00003 1.89842 A21 1.90233 0.00000 0.00000 0.00003 0.00003 1.90237 A22 1.91316 0.00001 0.00010 -0.00009 0.00001 1.91317 A23 1.92539 0.00000 0.00006 -0.00013 -0.00007 1.92531 A24 1.87939 0.00000 0.00005 0.00001 0.00006 1.87945 D1 -0.00416 0.00002 0.00035 0.00024 0.00059 -0.00357 D2 -3.12649 0.00000 0.00007 -0.00022 -0.00015 -3.12664 D3 3.14086 0.00000 0.00003 0.00004 0.00007 3.14093 D4 0.01852 -0.00002 -0.00024 -0.00042 -0.00067 0.01785 D5 -0.10631 0.00001 0.00028 0.00051 0.00079 -0.10552 D6 -2.17295 0.00000 0.00013 0.00063 0.00076 -2.17219 D7 2.00851 0.00001 0.00027 0.00052 0.00079 2.00930 D8 3.05382 0.00000 0.00001 0.00006 0.00008 3.05390 D9 0.98718 -0.00001 -0.00014 0.00019 0.00005 0.98722 D10 -1.11454 0.00000 0.00000 0.00008 0.00008 -1.11447 D11 3.08782 0.00000 0.00001 -0.00028 -0.00027 3.08755 D12 0.97747 0.00000 0.00002 -0.00028 -0.00026 0.97720 D13 -1.06714 0.00000 0.00003 -0.00037 -0.00033 -1.06747 D14 -1.06714 0.00000 0.00003 -0.00037 -0.00033 -1.06747 D15 3.10569 0.00000 0.00004 -0.00037 -0.00032 3.10537 D16 1.06109 0.00000 0.00006 -0.00045 -0.00039 1.06070 D17 0.97747 0.00000 0.00002 -0.00028 -0.00026 0.97720 D18 -1.13289 0.00000 0.00003 -0.00028 -0.00026 -1.13315 D19 3.10569 0.00000 0.00004 -0.00037 -0.00032 3.10537 D20 -0.00416 0.00002 0.00035 0.00024 0.00059 -0.00357 D21 3.14086 0.00000 0.00003 0.00004 0.00007 3.14093 D22 -3.12649 0.00000 0.00007 -0.00022 -0.00015 -3.12664 D23 0.01852 -0.00002 -0.00024 -0.00042 -0.00067 0.01785 D24 2.00851 0.00001 0.00027 0.00052 0.00079 2.00930 D25 -2.17295 0.00000 0.00013 0.00063 0.00076 -2.17219 D26 -0.10631 0.00001 0.00028 0.00051 0.00079 -0.10552 D27 -1.11454 0.00000 0.00000 0.00008 0.00008 -1.11447 D28 0.98718 -0.00001 -0.00014 0.00019 0.00005 0.98722 D29 3.05382 0.00000 0.00001 0.00006 0.00008 3.05390 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-4.322562D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.077 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5525 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,11) 1.077 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5088 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8632 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8075 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3289 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6982 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.7591 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5343 -DE/DX = 0.0 ! ! A7 A(2,6,7) 110.3165 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.616 -DE/DX = 0.0 ! ! A9 A(2,6,14) 111.3696 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6814 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.9957 -DE/DX = 0.0 ! ! A12 A(8,6,14) 108.7734 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.6982 -DE/DX = 0.0 ! ! A14 A(10,9,14) 124.7591 -DE/DX = 0.0 ! ! A15 A(11,9,14) 115.5343 -DE/DX = 0.0 ! ! A16 A(9,10,12) 121.8632 -DE/DX = 0.0 ! ! A17 A(9,10,13) 121.8075 -DE/DX = 0.0 ! ! A18 A(12,10,13) 116.3289 -DE/DX = 0.0 ! ! A19 A(6,14,9) 111.3696 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.7734 -DE/DX = 0.0 ! ! A21 A(6,14,16) 108.9957 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.616 -DE/DX = 0.0 ! ! A23 A(9,14,16) 110.3165 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.6814 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.2381 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.1349 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.9581 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 1.0613 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -6.0909 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -124.501 -DE/DX = 0.0 ! ! D7 D(1,2,6,14) 115.0793 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 174.9711 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 56.5611 -DE/DX = 0.0 ! ! D10 D(5,2,6,14) -63.8587 -DE/DX = 0.0 ! ! D11 D(2,6,14,9) 176.9191 -DE/DX = 0.0 ! ! D12 D(2,6,14,15) 56.0047 -DE/DX = 0.0 ! ! D13 D(2,6,14,16) -61.1424 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) -61.1424 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) 177.9432 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 60.7961 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 56.0047 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -64.9097 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 177.9432 -DE/DX = 0.0 ! ! D20 D(11,9,10,12) -0.2381 -DE/DX = 0.0 ! ! D21 D(11,9,10,13) 179.9581 -DE/DX = 0.0 ! ! D22 D(14,9,10,12) -179.1348 -DE/DX = 0.0 ! ! D23 D(14,9,10,13) 1.0613 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) 115.0793 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -124.501 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -6.0909 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) -63.8586 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 56.5611 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 174.9712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377064 0.375555 0.087581 2 6 0 -0.011895 -0.343123 1.119250 3 1 0 1.241076 0.112772 -0.492588 4 1 0 -0.151498 1.259752 -0.218283 5 1 0 0.542997 -1.223871 1.395624 6 6 0 -1.223869 -0.045293 1.967174 7 1 0 -1.665264 0.899853 1.673779 8 1 0 -0.928252 0.037936 3.009760 9 6 0 -3.472142 -0.903729 2.743287 10 6 0 -4.696527 -0.657739 2.327958 11 1 0 -3.258064 -0.910913 3.798808 12 1 0 -5.499576 -0.465350 3.013717 13 1 0 -4.947709 -0.641564 1.283266 14 6 0 -2.292880 -1.163787 1.838704 15 1 0 -1.836501 -2.115347 2.098613 16 1 0 -2.616835 -1.225182 0.806476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316103 0.000000 3 H 1.073390 2.091841 0.000000 4 H 1.074587 2.092294 1.824848 0.000000 5 H 2.072841 1.077035 2.416458 3.042269 0.000000 6 C 2.504590 1.508827 3.485881 2.762127 2.199439 7 H 2.638563 2.141523 3.709373 2.449676 3.076359 8 H 3.218224 2.135169 4.120440 3.537859 2.522333 9 C 4.848271 3.863300 5.806771 4.947548 4.247355 10 C 5.641658 4.848271 6.618481 5.551342 5.351856 11 H 5.351855 4.247355 6.301291 5.522640 4.507915 12 H 6.618481 5.806770 7.620025 6.482572 6.301291 13 H 5.551342 4.947548 6.482572 5.373387 5.522641 14 C 3.544659 2.528635 4.421919 3.832787 2.870911 15 H 3.892135 2.725641 4.598947 4.427024 2.636462 16 H 3.470245 2.767953 4.284993 3.647316 3.214286 6 7 8 9 10 6 C 0.000000 7 H 1.083610 0.000000 8 H 1.086877 1.752408 0.000000 9 C 2.528635 2.767953 2.725641 0.000000 10 C 3.544659 3.470245 3.892135 1.316103 0.000000 11 H 2.870911 3.214285 2.636462 1.077035 2.072841 12 H 4.421919 4.284993 4.598947 2.091841 1.073390 13 H 3.832787 3.647316 4.427024 2.092294 1.074587 14 C 1.552520 2.163264 2.162804 1.508827 2.504590 15 H 2.162804 3.049793 2.508333 2.135168 3.218224 16 H 2.163264 2.484648 3.049793 2.141523 2.638563 11 12 13 14 15 11 H 0.000000 12 H 2.416458 0.000000 13 H 3.042269 1.824848 0.000000 14 C 2.199439 3.485881 2.762127 0.000000 15 H 2.522333 4.120440 3.537859 1.086877 0.000000 16 H 3.076360 3.709373 2.449676 1.083610 1.752408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820828 0.617841 -0.002398 2 6 0 1.929642 -0.346825 -0.088041 3 1 0 3.779699 0.547447 -0.479659 4 1 0 2.629366 1.518213 0.552047 5 1 0 2.157116 -1.234755 -0.653585 6 6 0 0.558064 -0.309052 0.539578 7 1 0 0.451258 0.574697 1.157469 8 1 0 0.425678 -1.177383 1.179717 9 6 0 -1.929642 -0.346825 0.088041 10 6 0 -2.820828 0.617841 0.002398 11 1 0 -2.157116 -1.234755 0.653586 12 1 0 -3.779699 0.547448 0.479660 13 1 0 -2.629366 1.518213 -0.552047 14 6 0 -0.558064 -0.309053 -0.539578 15 1 0 -0.425678 -1.177383 -1.179716 16 1 0 -0.451258 0.574697 -1.157469 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4071443 1.4223489 1.3777204 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16819 -11.16798 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97651 -0.86592 Alpha occ. eigenvalues -- -0.75995 -0.75535 -0.66086 -0.63386 -0.60300 Alpha occ. eigenvalues -- -0.59554 -0.54874 -0.51610 -0.50736 -0.48283 Alpha occ. eigenvalues -- -0.46333 -0.37326 -0.35179 Alpha virt. eigenvalues -- 0.18366 0.19671 0.27885 0.29811 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33671 0.35885 0.36285 0.36850 Alpha virt. eigenvalues -- 0.38328 0.39350 0.43973 0.51375 0.52703 Alpha virt. eigenvalues -- 0.60494 0.60506 0.86226 0.89316 0.93985 Alpha virt. eigenvalues -- 0.94993 0.97511 0.99921 1.01458 1.02001 Alpha virt. eigenvalues -- 1.08627 1.10568 1.12085 1.12151 1.12701 Alpha virt. eigenvalues -- 1.16562 1.19380 1.28794 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36627 1.38630 1.39103 1.41123 1.41347 Alpha virt. eigenvalues -- 1.45483 1.47131 1.62024 1.64197 1.73412 Alpha virt. eigenvalues -- 1.73432 1.79840 1.99833 2.14851 2.23397 Alpha virt. eigenvalues -- 2.53126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194373 0.545278 0.396082 0.399769 -0.040752 -0.079772 2 C 0.545278 5.269496 -0.051323 -0.054735 0.397889 0.272575 3 H 0.396082 -0.051323 0.466460 -0.021615 -0.002133 0.002630 4 H 0.399769 -0.054735 -0.021615 0.468206 0.002314 -0.001869 5 H -0.040752 0.397889 -0.002133 0.002314 0.460080 -0.040299 6 C -0.079772 0.272575 0.002630 -0.001869 -0.040299 5.464810 7 H 0.001734 -0.047367 0.000057 0.002199 0.002134 0.389209 8 H 0.000970 -0.048104 -0.000062 0.000057 -0.000491 0.385490 9 C -0.000035 0.004569 0.000001 -0.000002 -0.000063 -0.081858 10 C 0.000000 -0.000035 0.000000 0.000000 0.000000 0.000815 11 H 0.000000 -0.000063 0.000000 0.000000 0.000002 -0.000067 12 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000068 13 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000055 14 C 0.000815 -0.081858 -0.000068 0.000055 -0.000067 0.233743 15 H 0.000192 0.000342 0.000000 0.000004 0.001575 -0.050070 16 H 0.000845 0.000414 -0.000009 0.000055 0.000191 -0.042663 7 8 9 10 11 12 1 C 0.001734 0.000970 -0.000035 0.000000 0.000000 0.000000 2 C -0.047367 -0.048104 0.004569 -0.000035 -0.000063 0.000001 3 H 0.000057 -0.000062 0.000001 0.000000 0.000000 0.000000 4 H 0.002199 0.000057 -0.000002 0.000000 0.000000 0.000000 5 H 0.002134 -0.000491 -0.000063 0.000000 0.000002 0.000000 6 C 0.389209 0.385490 -0.081858 0.000815 -0.000067 -0.000068 7 H 0.488030 -0.022521 0.000414 0.000845 0.000191 -0.000009 8 H -0.022521 0.512172 0.000342 0.000192 0.001575 0.000000 9 C 0.000414 0.000342 5.269496 0.545278 0.397889 -0.051323 10 C 0.000845 0.000192 0.545278 5.194373 -0.040752 0.396082 11 H 0.000191 0.001575 0.397889 -0.040752 0.460080 -0.002133 12 H -0.000009 0.000000 -0.051323 0.396082 -0.002133 0.466460 13 H 0.000055 0.000004 -0.054735 0.399769 0.002314 -0.021615 14 C -0.042663 -0.050070 0.272575 -0.079772 -0.040299 0.002630 15 H 0.003073 -0.000966 -0.048104 0.000970 -0.000491 -0.000062 16 H -0.001119 0.003073 -0.047367 0.001734 0.002134 0.000057 13 14 15 16 1 C 0.000000 0.000815 0.000192 0.000845 2 C -0.000002 -0.081858 0.000342 0.000414 3 H 0.000000 -0.000068 0.000000 -0.000009 4 H 0.000000 0.000055 0.000004 0.000055 5 H 0.000000 -0.000067 0.001575 0.000191 6 C 0.000055 0.233743 -0.050070 -0.042663 7 H 0.000055 -0.042663 0.003073 -0.001119 8 H 0.000004 -0.050070 -0.000966 0.003073 9 C -0.054735 0.272575 -0.048104 -0.047367 10 C 0.399769 -0.079772 0.000970 0.001734 11 H 0.002314 -0.040299 -0.000491 0.002134 12 H -0.021615 0.002630 -0.000062 0.000057 13 H 0.468206 -0.001869 0.000057 0.002199 14 C -0.001869 5.464810 0.385490 0.389209 15 H 0.000057 0.385490 0.512172 -0.022521 16 H 0.002199 0.389209 -0.022521 0.488030 Mulliken atomic charges: 1 1 C -0.419499 2 C -0.207078 3 H 0.209979 4 H 0.205562 5 H 0.219621 6 C -0.452661 7 H 0.225738 8 H 0.218338 9 C -0.207078 10 C -0.419499 11 H 0.219621 12 H 0.209979 13 H 0.205562 14 C -0.452661 15 H 0.218338 16 H 0.225738 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003957 2 C 0.012543 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.008585 7 H 0.000000 8 H 0.000000 9 C 0.012543 10 C -0.003957 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.008585 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.8377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2022 Z= 0.0000 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1939 YY= -37.1287 ZZ= -40.7061 XY= 0.0000 XZ= -1.8706 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1843 YY= 1.8809 ZZ= -1.6965 XY= 0.0000 XZ= -1.8706 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0808 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8035 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7238 YYZ= 0.0000 XYZ= 5.0160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.0935 YYYY= -120.7093 ZZZZ= -94.9188 XXXY= 0.0000 XXXZ= -41.5873 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.2353 ZZZY= 0.0000 XXYY= -185.2096 XXZZ= -198.6770 YYZZ= -33.6613 XXYZ= 0.0000 YYXZ= 1.9366 ZZXY= 0.0000 N-N= 2.132991776727D+02 E-N=-9.647790211548D+02 KE= 2.312828635991D+02 Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,2,B5,1,A4,3,D3,0 H,6,B6,2,A5,1,D4,0 H,6,B7,2,A6,1,D5,0 C,6,B8,2,A7,1,D6,0 C,9,B9,6,A8,2,D7,0 H,9,B10,6,A9,2,D8,0 H,10,B11,9,A10,6,D9,0 H,10,B12,9,A11,6,D10,0 C,9,B13,6,A12,2,D11,0 H,14,B14,9,A13,6,D12,0 H,14,B15,9,A14,6,D13,0 Variables: B1=1.31610328 B2=1.07339026 B3=1.07458662 B4=1.07703501 B5=1.50882687 B6=1.08361002 B7=1.08687718 B8=2.52863518 B9=1.31610328 B10=1.07703501 B11=1.07339026 B12=1.07458662 B13=1.50882686 B14=1.08687717 B15=1.08361002 A1=121.86324877 A2=121.80754855 A3=119.698247 A4=124.75906553 A5=110.31652431 A6=109.61601655 A7=145.05176998 A8=131.82444247 A9=97.25784387 A10=121.86324869 A11=121.80754867 A12=34.87335056 A13=109.61601354 A14=110.31652529 D1=-179.80381206 D2=-0.2380958 D3=-179.13485921 D4=-6.09091105 D5=-124.50097788 D6=118.0677861 D7=-98.11106483 D8=120.24449917 D9=-135.11279025 D10=45.08336404 D11=-5.01252756 D12=120.41973182 D13=-121.17020218 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|13-Feb-2011|0||# opt hf/3-21g geom=connectivity||jyx Gauchei optimasation||0,1|C,0.3770640051,0.375 5545096,0.0875807108|C,-0.0118953197,-0.3431231803,1.1192496798|H,1.24 10760206,0.1127721462,-0.4925876461|H,-0.1514981523,1.2597522082,-0.21 82834349|H,0.5429968009,-1.2238709366,1.3956235994|C,-1.2238689287,-0. 045292998,1.9671740078|H,-1.6652636973,0.8998528788,1.6737790355|H,-0. 9282519499,0.0379355615,3.0097600276|C,-3.4721418154,-0.9037294206,2.7 432872744|C,-4.6965266353,-0.6577391375,2.3279579675|H,-3.2580636354,- 0.9109128425,3.7988076904|H,-5.4995758239,-0.4653499664,3.0137167167|H ,-4.9477092451,-0.6415636333,1.2832656441|C,-2.292880223,-1.1637869292 ,1.8387041177|H,-1.8365008634,-2.1153473779,2.0986129188|H,-2.61683488 32,-1.2251820915,0.8064760922||Version=IA32W-G03RevE.01|State=1-A|HF=- 231.6926023|RMSD=2.377e-009|RMSF=1.906e-005|Thermal=0.|Dipole=0.034453 9,-0.0397835,0.0596756|PG=C01 [X(C6H10)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 13 15:14:48 2011.