Entering Link 1 = C:\G03W\l1.exe PID= 2464. 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 14-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ytw08\comp lab module 3\anti_new_B3LYP.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 H 7 B8 4 A7 1 D6 0 C 1 B9 4 A8 7 D7 0 H 10 B10 1 A9 4 D8 0 H 10 B11 1 A10 4 D9 0 C 10 B12 1 A11 4 D10 0 H 13 B13 10 A12 1 D11 0 C 7 B14 4 A13 1 D12 0 H 15 B15 7 A14 4 D13 0 Variables: B1 1.08476 B2 1.08555 B3 1.55293 B4 1.08476 B5 1.08555 B6 2.50522 B7 1.07338 B8 1.07465 B9 2.50523 B10 1.07338 B11 1.07465 B12 1.31614 B13 1.07693 B14 1.31614 B15 1.07693 A1 107.71656 A2 109.40688 A3 109.40707 A4 108.34192 A5 119.73808 A6 151.50263 A7 92.18775 A8 119.73586 A9 151.50287 A10 92.18762 A11 29.6381 A12 119.67921 A13 29.63836 A14 119.67931 D1 117.56714 D2 180. D3 62.82267 D4 -85.0769 D5 75.52827 D6 -103.81983 D7 180. D8 -75.55418 D9 103.81419 D10 -77.12372 D11 178.92436 D12 77.11828 D13 -178.90517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.5529 estimate D2E/DX2 ! ! R4 R(1,13) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0855 estimate D2E/DX2 ! ! R7 R(4,15) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0734 estimate D2E/DX2 ! ! R9 R(7,9) 1.0747 estimate D2E/DX2 ! ! R10 R(7,15) 1.3161 estimate D2E/DX2 ! ! R11 R(10,11) 1.0734 estimate D2E/DX2 ! ! R12 R(10,12) 1.0747 estimate D2E/DX2 ! ! R13 R(10,13) 1.3161 estimate D2E/DX2 ! ! R14 R(13,14) 1.0769 estimate D2E/DX2 ! ! R15 R(15,16) 1.0769 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7166 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4069 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.9663 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3414 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.9761 estimate D2E/DX2 ! ! A6 A(4,1,13) 111.3471 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4071 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3419 estimate D2E/DX2 ! ! A9 A(1,4,15) 111.3468 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7187 estimate D2E/DX2 ! ! A11 A(5,4,15) 109.966 estimate D2E/DX2 ! ! A12 A(6,4,15) 109.9738 estimate D2E/DX2 ! ! A13 A(8,7,9) 116.3076 estimate D2E/DX2 ! ! A14 A(8,7,15) 121.8704 estimate D2E/DX2 ! ! A15 A(9,7,15) 121.8217 estimate D2E/DX2 ! ! A16 A(11,10,12) 116.3077 estimate D2E/DX2 ! ! A17 A(11,10,13) 121.8707 estimate D2E/DX2 ! ! A18 A(12,10,13) 121.8212 estimate D2E/DX2 ! ! A19 A(1,13,10) 124.8084 estimate D2E/DX2 ! ! A20 A(1,13,14) 115.5044 estimate D2E/DX2 ! ! A21 A(10,13,14) 119.6792 estimate D2E/DX2 ! ! A22 A(4,15,7) 124.8078 estimate D2E/DX2 ! ! A23 A(4,15,16) 115.5046 estimate D2E/DX2 ! ! A24 A(7,15,16) 119.6793 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 62.8227 estimate D2E/DX2 ! ! D3 D(2,1,4,15) -58.2385 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -62.8257 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.997 estimate D2E/DX2 ! ! D6 D(3,1,4,15) 58.9359 estimate D2E/DX2 ! ! D7 D(13,1,4,5) 58.2381 estimate D2E/DX2 ! ! D8 D(13,1,4,6) -58.9392 estimate D2E/DX2 ! ! D9 D(13,1,4,15) 179.9996 estimate D2E/DX2 ! ! D10 D(2,1,13,10) -6.782 estimate D2E/DX2 ! ! D11 D(2,1,13,14) 174.2534 estimate D2E/DX2 ! ! D12 D(3,1,13,10) -125.2427 estimate D2E/DX2 ! ! D13 D(3,1,13,14) 55.7927 estimate D2E/DX2 ! ! D14 D(4,1,13,10) 114.6546 estimate D2E/DX2 ! ! D15 D(4,1,13,14) -64.31 estimate D2E/DX2 ! ! D16 D(1,4,15,7) -114.6603 estimate D2E/DX2 ! ! D17 D(1,4,15,16) 64.2858 estimate D2E/DX2 ! ! D18 D(5,4,15,7) 6.7762 estimate D2E/DX2 ! ! D19 D(5,4,15,16) -174.2777 estimate D2E/DX2 ! ! D20 D(6,4,15,7) 125.238 estimate D2E/DX2 ! ! D21 D(6,4,15,16) -55.8159 estimate D2E/DX2 ! ! D22 D(8,7,15,4) 179.1068 estimate D2E/DX2 ! ! D23 D(8,7,15,16) 0.2016 estimate D2E/DX2 ! ! D24 D(9,7,15,4) -1.1033 estimate D2E/DX2 ! ! D25 D(9,7,15,16) 179.9916 estimate D2E/DX2 ! ! D26 D(11,10,13,1) -179.1183 estimate D2E/DX2 ! ! D27 D(11,10,13,14) -0.1939 estimate D2E/DX2 ! ! D28 D(12,10,13,1) 1.103 estimate D2E/DX2 ! ! D29 D(12,10,13,14) -179.9726 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084763 3 1 0 1.034070 0.000000 -0.330343 4 6 0 -0.677844 -1.298410 -0.515999 5 1 0 -0.677846 -1.298413 -1.600764 6 1 0 -1.711897 -1.298445 -0.185617 7 6 0 0.672240 -3.395387 -0.752836 8 1 0 1.170647 -4.248782 -0.333973 9 1 0 0.725517 -3.289463 -1.820928 10 6 0 -1.350166 2.096935 0.236806 11 1 0 -1.848409 2.950435 -0.182047 12 1 0 -1.403538 1.990962 1.304885 13 6 0 -0.705733 1.230114 -0.515230 14 1 0 -0.673866 1.370142 -1.582541 15 6 0 0.027898 -2.528518 -0.000773 16 1 0 -0.003614 -2.668334 1.066575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084763 0.000000 3 H 1.085554 1.752663 0.000000 4 C 1.552932 2.169743 2.156615 0.000000 5 H 2.169746 3.058988 2.496098 1.084765 0.000000 6 H 2.156618 2.496080 3.040927 1.085549 1.752685 7 C 3.542219 3.918843 3.440650 2.505220 2.634200 8 H 4.419740 4.629835 4.250978 3.486366 3.704911 9 H 3.829194 4.448594 3.624585 2.763432 2.445850 10 C 2.505227 2.634221 3.225427 3.542189 3.918809 11 H 3.486376 3.704927 4.127438 4.419777 4.629869 12 H 2.763435 2.445874 3.546806 3.829128 4.448529 13 C 1.508874 2.138041 2.138757 2.528678 2.751838 14 H 2.199050 3.073418 2.522367 2.873795 2.668621 15 C 2.528672 2.751830 2.741241 1.508872 2.138037 16 H 2.873604 2.668398 3.185620 2.199050 3.073430 6 7 8 9 10 6 H 0.000000 7 C 3.225370 0.000000 8 H 4.127416 1.073378 0.000000 9 H 3.546743 1.074653 1.824683 0.000000 10 C 3.440624 5.935917 6.851892 6.128297 0.000000 11 H 4.251073 6.851928 7.808105 6.946031 1.073380 12 H 3.624483 6.128280 6.945984 6.495112 1.074650 13 C 2.741280 4.832238 5.794131 4.917307 1.316143 14 H 3.185947 5.021023 6.044292 4.871040 2.072590 15 C 2.138722 1.316145 2.091939 2.092528 4.832217 16 H 2.522462 2.072593 2.416246 3.042221 5.020907 11 12 13 14 15 11 H 0.000000 12 H 1.824683 0.000000 13 C 2.091942 2.092520 0.000000 14 H 2.416248 3.042214 1.076929 0.000000 15 C 5.794161 4.917260 3.863961 4.265444 0.000000 16 H 6.044244 4.870894 4.265322 4.876099 1.076929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543914 -0.169650 0.527524 2 1 0 -0.649450 -1.246633 0.602898 3 1 0 -0.209994 0.197916 1.492833 4 6 0 0.543913 0.169641 -0.527517 5 1 0 0.649452 1.246625 -0.602892 6 1 0 0.210027 -0.197967 -1.492816 7 6 0 2.956248 0.218971 0.146527 8 1 0 3.872963 -0.274458 0.407872 9 1 0 2.974924 1.293439 0.153526 10 6 0 -2.956231 -0.218957 -0.146612 11 1 0 -3.872997 0.274481 -0.407768 12 1 0 -2.974885 -1.293422 -0.153716 13 6 0 -1.870209 0.454185 0.169091 14 1 0 -1.890309 1.530919 0.165437 15 6 0 1.870205 -0.454188 -0.169074 16 1 0 1.890202 -1.530923 -0.165016 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9036222 1.3638966 1.3466809 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0953049638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.609547497 A.U. after 13 cycles Convg = 0.2661D-08 -V/T = 2.0091 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18343 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71178 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44102 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38037 -0.35149 -0.34131 Alpha occ. eigenvalues -- -0.32615 -0.26175 -0.24778 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15612 0.16312 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24096 0.29672 0.31579 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53213 0.54912 0.58116 0.60413 0.60610 Alpha virt. eigenvalues -- 0.65290 0.67154 0.68471 0.69642 0.70103 Alpha virt. eigenvalues -- 0.75212 0.76897 0.79560 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90954 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94558 0.96766 0.97901 1.00197 1.11372 Alpha virt. eigenvalues -- 1.18440 1.19747 1.31239 1.32492 1.34807 Alpha virt. eigenvalues -- 1.37442 1.47136 1.49151 1.60032 1.61917 Alpha virt. eigenvalues -- 1.68261 1.71874 1.75974 1.84556 1.91069 Alpha virt. eigenvalues -- 1.92665 1.95279 2.00603 2.00715 2.02945 Alpha virt. eigenvalues -- 2.10830 2.14552 2.21391 2.25220 2.26405 Alpha virt. eigenvalues -- 2.37024 2.38052 2.43405 2.47893 2.51592 Alpha virt. eigenvalues -- 2.61160 2.64067 2.79175 2.80636 2.87308 Alpha virt. eigenvalues -- 2.94869 4.11923 4.14382 4.19007 4.33370 Alpha virt. eigenvalues -- 4.40024 4.51777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051657 0.369317 0.364675 0.355103 -0.038296 -0.043127 2 H 0.369317 0.594859 -0.035778 -0.038296 0.005535 -0.004712 3 H 0.364675 -0.035778 0.592115 -0.043128 -0.004712 0.006382 4 C 0.355103 -0.038296 -0.043128 5.051656 0.369316 0.364675 5 H -0.038296 0.005535 -0.004712 0.369316 0.594856 -0.035775 6 H -0.043127 -0.004712 0.006382 0.364675 -0.035775 0.592115 7 C -0.002432 0.000078 0.002030 -0.032578 -0.007223 0.001488 8 H -0.000113 0.000005 -0.000066 0.005339 0.000047 -0.000224 9 H 0.000233 0.000025 0.000100 -0.013613 0.007242 0.000174 10 C -0.032578 -0.007222 0.001489 -0.002433 0.000078 0.002030 11 H 0.005339 0.000047 -0.000224 -0.000113 0.000005 -0.000066 12 H -0.013613 0.007241 0.000174 0.000233 0.000025 0.000101 13 C 0.389224 -0.037338 -0.031317 -0.043178 -0.002159 0.000364 14 H -0.057387 0.005550 -0.002381 -0.001888 0.003951 -0.000183 15 C -0.043174 -0.002161 0.000365 0.389222 -0.037338 -0.031324 16 H -0.001890 0.003953 -0.000183 -0.057390 0.005550 -0.002378 7 8 9 10 11 12 1 C -0.002432 -0.000113 0.000233 -0.032578 0.005339 -0.013613 2 H 0.000078 0.000005 0.000025 -0.007222 0.000047 0.007241 3 H 0.002030 -0.000066 0.000100 0.001489 -0.000224 0.000174 4 C -0.032578 0.005339 -0.013613 -0.002433 -0.000113 0.000233 5 H -0.007223 0.000047 0.007242 0.000078 0.000005 0.000025 6 H 0.001488 -0.000224 0.000174 0.002030 -0.000066 0.000101 7 C 4.993763 0.366702 0.370516 -0.000002 0.000000 0.000000 8 H 0.366702 0.570547 -0.045750 0.000000 0.000000 0.000000 9 H 0.370516 -0.045750 0.575956 0.000000 0.000000 0.000000 10 C -0.000002 0.000000 0.000000 4.993761 0.366702 0.370516 11 H 0.000000 0.000000 0.000000 0.366702 0.570544 -0.045750 12 H 0.000000 0.000000 0.000000 0.370516 -0.045750 0.575956 13 C -0.000024 0.000002 -0.000013 0.696104 -0.024940 -0.035491 14 H 0.000001 0.000000 0.000000 -0.049096 -0.008985 0.006652 15 C 0.696103 -0.024941 -0.035490 -0.000024 0.000002 -0.000013 16 H -0.049095 -0.008985 0.006652 0.000001 0.000000 0.000000 13 14 15 16 1 C 0.389224 -0.057387 -0.043174 -0.001890 2 H -0.037338 0.005550 -0.002161 0.003953 3 H -0.031317 -0.002381 0.000365 -0.000183 4 C -0.043178 -0.001888 0.389222 -0.057390 5 H -0.002159 0.003951 -0.037338 0.005550 6 H 0.000364 -0.000183 -0.031324 -0.002378 7 C -0.000024 0.000001 0.696103 -0.049095 8 H 0.000002 0.000000 -0.024941 -0.008985 9 H -0.000013 0.000000 -0.035490 0.006652 10 C 0.696104 -0.049096 -0.000024 0.000001 11 H -0.024940 -0.008985 0.000002 0.000000 12 H -0.035491 0.006652 -0.000013 0.000000 13 C 4.758295 0.368941 0.004244 0.000007 14 H 0.368941 0.610587 0.000007 0.000006 15 C 0.004244 0.000007 4.758303 0.368940 16 H 0.000007 0.000006 0.368940 0.610592 Mulliken atomic charges: 1 1 C -0.302940 2 H 0.138896 3 H 0.150460 4 C -0.302929 5 H 0.138896 6 H 0.150461 7 C -0.339327 8 H 0.137436 9 H 0.133967 10 C -0.339326 11 H 0.137437 12 H 0.133967 13 C -0.042721 14 H 0.124224 15 C -0.042721 16 H 0.124221 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013584 2 H 0.000000 3 H 0.000000 4 C -0.013572 5 H 0.000000 6 H 0.000000 7 C -0.067925 8 H 0.000000 9 H 0.000000 10 C -0.067921 11 H 0.000000 12 H 0.000000 13 C 0.081503 14 H 0.000000 15 C 0.081499 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.1706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4330 YY= -35.6270 ZZ= -40.3330 XY= -0.1190 XZ= 1.2055 YZ= 0.2604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3020 YY= 2.5040 ZZ= -2.2020 XY= -0.1190 XZ= 1.2055 YZ= 0.2604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0029 YYY= 0.0001 ZZZ= 0.0005 XYY= -0.0002 XXY= 0.0008 XXZ= 0.0022 XZZ= 0.0002 YZZ= 0.0000 YYZ= 0.0006 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8905 YYYY= -98.7770 ZZZZ= -86.3440 XXXY= -6.2899 XXXZ= 27.8028 YYYX= 0.9407 YYYZ= 0.2283 ZZZX= -0.1021 ZZZY= 1.1446 XXYY= -182.6332 XXZZ= -209.6590 YYZZ= -33.1656 XXYZ= -1.1699 YYXZ= 0.2568 ZZXY= -0.1617 N-N= 2.130953049638D+02 E-N=-9.683911134829D+02 KE= 2.325012054428D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012706325 0.000777599 -0.008968694 2 1 0.000721027 0.000409054 0.008243666 3 1 0.008321725 -0.000246880 -0.001839410 4 6 0.012704901 -0.000783453 0.008970758 5 1 -0.000724589 -0.000409413 -0.008241941 6 1 -0.008326660 0.000251400 0.001836786 7 6 0.005999516 -0.008489637 -0.005519079 8 1 0.004791132 -0.008014393 0.003727504 9 1 0.000399009 0.001007150 -0.009955447 10 6 -0.005995365 0.008494186 0.005520585 11 1 -0.004792069 0.008011859 -0.003727672 12 1 -0.000406806 -0.001011529 0.009956540 13 6 0.012351729 -0.016212097 0.000202224 14 1 -0.000037609 0.001468711 -0.010153472 15 6 -0.012328971 0.016221221 -0.000204967 16 1 0.000029354 -0.001473777 0.010152618 ------------------------------------------------------------------- Cartesian Forces: Max 0.016221221 RMS 0.007200516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022400957 RMS 0.005334013 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 --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27403 0.31464 0.31464 Eigenvalues --- 0.35332 0.35332 0.35425 0.35425 0.36368 Eigenvalues --- 0.36368 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62902 0.629021000.000001000.000001000.00000 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=-4.26776791D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02353917 RMS(Int)= 0.00008672 Iteration 2 RMS(Cart)= 0.00008920 RMS(Int)= 0.00001707 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R2 2.05140 0.00849 0.00000 0.02373 0.02373 2.07513 R3 2.93462 0.00004 0.00000 0.00013 0.00013 2.93474 R4 2.85136 -0.00052 0.00000 -0.00163 -0.00163 2.84973 R5 2.04991 0.00824 0.00000 0.02299 0.02299 2.07289 R6 2.05139 0.00849 0.00000 0.02374 0.02374 2.07513 R7 2.85135 -0.00052 0.00000 -0.00162 -0.00162 2.84973 R8 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R9 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R10 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R11 2.02839 0.01005 0.00000 0.02699 0.02699 2.05539 R12 2.03079 0.01002 0.00000 0.02701 0.02701 2.05781 R13 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R14 2.03510 0.01025 0.00000 0.02787 0.02787 2.06297 R15 2.03510 0.01025 0.00000 0.02787 0.02787 2.06297 A1 1.88001 -0.00007 0.00000 -0.00960 -0.00962 1.87039 A2 1.90951 -0.00026 0.00000 0.00224 0.00222 1.91173 A3 1.91927 -0.00119 0.00000 -0.00424 -0.00431 1.91496 A4 1.89091 -0.00107 0.00000 -0.00497 -0.00499 1.88593 A5 1.91945 -0.00056 0.00000 -0.00061 -0.00061 1.91883 A6 1.94337 0.00305 0.00000 0.01633 0.01630 1.95967 A7 1.90951 -0.00025 0.00000 0.00224 0.00222 1.91173 A8 1.89092 -0.00107 0.00000 -0.00498 -0.00500 1.88593 A9 1.94337 0.00304 0.00000 0.01633 0.01629 1.95966 A10 1.88005 -0.00007 0.00000 -0.00964 -0.00965 1.87039 A11 1.91927 -0.00119 0.00000 -0.00424 -0.00431 1.91496 A12 1.91941 -0.00055 0.00000 -0.00056 -0.00056 1.91884 A13 2.02995 -0.00010 0.00000 -0.00062 -0.00062 2.02933 A14 2.12704 0.00035 0.00000 0.00210 0.00210 2.12914 A15 2.12619 -0.00024 0.00000 -0.00148 -0.00148 2.12471 A16 2.02995 -0.00010 0.00000 -0.00062 -0.00062 2.02933 A17 2.12705 0.00034 0.00000 0.00210 0.00210 2.12914 A18 2.12618 -0.00024 0.00000 -0.00147 -0.00147 2.12471 A19 2.17832 0.00157 0.00000 0.00699 0.00699 2.18531 A20 2.01593 -0.00048 0.00000 -0.00168 -0.00168 2.01425 A21 2.08880 -0.00109 0.00000 -0.00536 -0.00536 2.08343 A22 2.17831 0.00157 0.00000 0.00700 0.00700 2.18531 A23 2.01594 -0.00048 0.00000 -0.00168 -0.00168 2.01425 A24 2.08880 -0.00109 0.00000 -0.00537 -0.00537 2.08343 D1 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D2 1.09646 0.00083 0.00000 0.01309 0.01310 1.10957 D3 -1.01645 0.00032 0.00000 0.00688 0.00692 -1.00953 D4 -1.09652 -0.00083 0.00000 -0.01306 -0.01308 -1.10959 D5 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D6 1.02862 -0.00050 0.00000 -0.00617 -0.00614 1.02248 D7 1.01645 -0.00033 0.00000 -0.00691 -0.00695 1.00950 D8 -1.02868 0.00050 0.00000 0.00619 0.00617 -1.02252 D9 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D10 -0.11837 -0.00060 0.00000 0.00059 0.00060 -0.11777 D11 3.04130 -0.00053 0.00000 0.00382 0.00383 3.04513 D12 -2.18590 0.00055 0.00000 0.01532 0.01533 -2.17057 D13 0.97377 0.00062 0.00000 0.01856 0.01856 0.99233 D14 2.00110 0.00029 0.00000 0.01139 0.01137 2.01247 D15 -1.12242 0.00036 0.00000 0.01462 0.01461 -1.10781 D16 -2.00120 -0.00029 0.00000 -0.01149 -0.01147 -2.01267 D17 1.12200 -0.00036 0.00000 -0.01437 -0.01436 1.10764 D18 0.11827 0.00060 0.00000 -0.00069 -0.00070 0.11757 D19 -3.04172 0.00053 0.00000 -0.00357 -0.00358 -3.04530 D20 2.18582 -0.00055 0.00000 -0.01544 -0.01544 2.17037 D21 -0.97417 -0.00062 0.00000 -0.01832 -0.01833 -0.99250 D22 3.12600 -0.00010 0.00000 -0.00333 -0.00333 3.12267 D23 0.00352 -0.00004 0.00000 -0.00039 -0.00039 0.00313 D24 -0.01926 -0.00009 0.00000 -0.00312 -0.00312 -0.02238 D25 3.14145 -0.00003 0.00000 -0.00017 -0.00018 3.14127 D26 -3.12620 0.00010 0.00000 0.00361 0.00361 -3.12259 D27 -0.00338 0.00004 0.00000 0.00030 0.00030 -0.00309 D28 0.01925 0.00009 0.00000 0.00312 0.00312 0.02237 D29 -3.14111 0.00002 0.00000 -0.00020 -0.00019 -3.14131 Item Value Threshold Converged? Maximum Force 0.022401 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.075103 0.001800 NO RMS Displacement 0.023504 0.001200 NO Predicted change in Energy=-2.160834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009102 0.004988 -0.000563 2 1 0 -0.008410 0.008346 1.096361 3 1 0 1.039885 0.007973 -0.325325 4 6 0 -0.668656 -1.303341 -0.515415 5 1 0 -0.669359 -1.306695 -1.612338 6 1 0 -1.717639 -1.306332 -0.190640 7 6 0 0.680224 -3.424058 -0.760910 8 1 0 1.183080 -4.288524 -0.333303 9 1 0 0.731928 -3.323253 -1.843945 10 6 0 -1.358138 2.125605 0.244879 11 1 0 -1.861024 2.990045 -0.182745 12 1 0 -1.410035 2.024694 1.327896 13 6 0 -0.709568 1.238333 -0.512721 14 1 0 -0.681767 1.377346 -1.595152 15 6 0 0.031839 -2.536680 -0.003275 16 1 0 0.004199 -2.675609 1.079171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096929 0.000000 3 H 1.098113 1.766384 0.000000 4 C 1.553000 2.180429 2.162127 0.000000 5 H 2.180430 3.082733 2.511230 1.096928 0.000000 6 H 2.162126 2.511218 3.057692 1.098114 1.766385 7 C 3.579337 3.962962 3.478207 2.525309 2.651326 8 H 4.468362 4.682593 4.298891 3.517586 3.736144 9 H 3.876128 4.504781 3.673978 2.794042 2.466526 10 C 2.525304 2.651335 3.249617 3.579260 3.962873 11 H 3.517581 3.736151 4.162734 4.468286 4.682498 12 H 2.794035 2.466541 3.578046 3.875985 4.504635 13 C 1.508011 2.143277 2.146972 2.542004 2.772714 14 H 2.208746 3.093835 2.540025 2.889997 2.684125 15 C 2.541999 2.772720 2.755927 1.508014 2.143274 16 H 2.889914 2.684039 3.201073 2.208746 3.093837 6 7 8 9 10 6 H 0.000000 7 C 3.249572 0.000000 8 H 4.162691 1.087665 0.000000 9 H 3.577955 1.088945 1.848602 0.000000 10 C 3.478090 5.997107 6.923376 6.198517 0.000000 11 H 4.298777 6.923362 7.890932 7.024295 1.087664 12 H 3.673733 6.198483 7.024284 6.576406 1.088945 13 C 2.755950 4.871448 5.844695 4.965695 1.334861 14 H 3.201220 5.060085 6.096885 4.914881 2.098353 15 C 2.146983 1.334861 2.122083 2.120587 4.871398 16 H 2.540092 2.098353 2.446700 3.081175 5.060006 11 12 13 14 15 11 H 0.000000 12 H 1.848602 0.000000 13 C 2.122082 2.120587 0.000000 14 H 2.446700 3.081175 1.091675 0.000000 15 C 5.844641 4.965597 3.880713 4.285195 0.000000 16 H 6.096813 4.914751 4.285151 4.903977 1.091675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551494 -0.169719 0.519661 2 1 0 -0.663308 -1.258433 0.593508 3 1 0 -0.215732 0.188946 1.501738 4 6 0 0.551473 0.169701 -0.519603 5 1 0 0.663279 1.258414 -0.593459 6 1 0 0.215716 -0.188978 -1.501678 7 6 0 2.987104 0.217709 0.145664 8 1 0 3.913867 -0.288252 0.406679 9 1 0 3.013760 1.306305 0.152663 10 6 0 -2.987071 -0.217692 -0.145787 11 1 0 -3.913816 0.288282 -0.406839 12 1 0 -3.013681 -1.306288 -0.153003 13 6 0 -1.878476 0.455505 0.169928 14 1 0 -1.895206 1.547041 0.165073 15 6 0 1.878459 -0.455504 -0.169842 16 1 0 1.895155 -1.547040 -0.164808 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8623878 1.3408761 1.3227700 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4197798410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611612337 A.U. after 11 cycles Convg = 0.2137D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003071712 0.000325462 -0.001813327 2 1 0.000396559 -0.000117768 0.000447602 3 1 0.000711045 0.000230205 0.000334723 4 6 0.003075223 -0.000324685 0.001813611 5 1 -0.000397436 0.000117628 -0.000448327 6 1 -0.000710546 -0.000230949 -0.000334244 7 6 -0.000432182 0.000343083 0.000985291 8 1 -0.000461433 0.000410412 0.000062951 9 1 -0.000155526 0.000285646 0.000316855 10 6 0.000428400 -0.000344579 -0.000985299 11 1 0.000463328 -0.000408855 -0.000062676 12 1 0.000156958 -0.000284741 -0.000316899 13 6 0.000539805 -0.001005960 0.001701743 14 1 -0.000550273 0.000529069 0.000043709 15 6 -0.000542388 0.001005195 -0.001702024 16 1 0.000550179 -0.000529163 -0.000043688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075223 RMS 0.000924974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001973602 RMS 0.000581412 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= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22006 0.27306 0.30864 0.31464 Eigenvalues --- 0.34861 0.35332 0.35392 0.35425 0.36368 Eigenvalues --- 0.36372 0.36648 0.36699 0.36806 0.37730 Eigenvalues --- 0.62902 0.671041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.82921772D-05. Quartic linear search produced a step of -0.01824. Iteration 1 RMS(Cart)= 0.00878152 RMS(Int)= 0.00003366 Iteration 2 RMS(Cart)= 0.00004598 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R2 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R3 2.93474 -0.00153 0.00000 -0.00547 -0.00547 2.92927 R4 2.84973 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R5 2.07289 0.00045 -0.00042 0.00212 0.00170 2.07460 R6 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R7 2.84973 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R8 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R9 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R10 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R11 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R12 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R13 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R14 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R15 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 A1 1.87039 -0.00024 0.00018 -0.00542 -0.00524 1.86515 A2 1.91173 -0.00009 -0.00004 0.00037 0.00032 1.91205 A3 1.91496 0.00003 0.00008 0.00117 0.00125 1.91621 A4 1.88593 0.00013 0.00009 0.00119 0.00129 1.88721 A5 1.91883 -0.00021 0.00001 -0.00111 -0.00110 1.91773 A6 1.95967 0.00036 -0.00030 0.00337 0.00307 1.96274 A7 1.91173 -0.00009 -0.00004 0.00037 0.00033 1.91206 A8 1.88593 0.00013 0.00009 0.00119 0.00128 1.88721 A9 1.95966 0.00036 -0.00030 0.00338 0.00308 1.96274 A10 1.87039 -0.00024 0.00018 -0.00543 -0.00525 1.86514 A11 1.91496 0.00003 0.00008 0.00118 0.00125 1.91621 A12 1.91884 -0.00021 0.00001 -0.00112 -0.00112 1.91773 A13 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 A14 2.12914 -0.00019 -0.00004 -0.00107 -0.00110 2.12804 A15 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A16 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 A17 2.12914 -0.00019 -0.00004 -0.00106 -0.00110 2.12804 A18 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A19 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A20 2.01425 0.00077 0.00003 0.00467 0.00470 2.01896 A21 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A22 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A23 2.01425 0.00077 0.00003 0.00467 0.00470 2.01895 A24 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 D1 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D2 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11493 D3 -1.00953 0.00022 -0.00013 0.00406 0.00393 -1.00560 D4 -1.10959 -0.00027 0.00024 -0.00558 -0.00535 -1.11494 D5 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D6 1.02248 -0.00005 0.00011 -0.00153 -0.00142 1.02106 D7 1.00950 -0.00022 0.00013 -0.00403 -0.00390 1.00560 D8 -1.02252 0.00005 -0.00011 0.00156 0.00145 -1.02106 D9 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D10 -0.11777 -0.00006 -0.00001 0.01391 0.01390 -0.10387 D11 3.04513 -0.00011 -0.00007 0.01069 0.01061 3.05574 D12 -2.17057 0.00035 -0.00028 0.02048 0.02020 -2.15037 D13 0.99233 0.00030 -0.00034 0.01726 0.01691 1.00924 D14 2.01247 0.00010 -0.00021 0.01750 0.01730 2.02977 D15 -1.10781 0.00005 -0.00027 0.01428 0.01401 -1.09380 D16 -2.01267 -0.00010 0.00021 -0.01743 -0.01723 -2.02990 D17 1.10764 -0.00005 0.00026 -0.01424 -0.01397 1.09367 D18 0.11757 0.00006 0.00001 -0.01383 -0.01382 0.10375 D19 -3.04530 0.00011 0.00007 -0.01063 -0.01056 -3.05587 D20 2.17037 -0.00035 0.00028 -0.02040 -0.02012 2.15025 D21 -0.99250 -0.00030 0.00033 -0.01721 -0.01687 -1.00937 D22 3.12267 0.00017 0.00006 0.00584 0.00589 3.12856 D23 0.00313 0.00010 0.00001 0.00242 0.00243 0.00556 D24 -0.02238 0.00008 0.00006 0.00304 0.00309 -0.01928 D25 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 D26 -3.12259 -0.00017 -0.00007 -0.00591 -0.00597 -3.12857 D27 -0.00309 -0.00010 -0.00001 -0.00246 -0.00247 -0.00556 D28 0.02237 -0.00008 -0.00006 -0.00302 -0.00307 0.01930 D29 -3.14131 -0.00001 0.00000 0.00043 0.00043 -3.14088 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.024803 0.001800 NO RMS Displacement 0.008783 0.001200 NO Predicted change in Energy=-5.071665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015487 0.005568 0.001647 2 1 0 -0.018766 0.006755 1.099470 3 1 0 1.037353 0.015641 -0.314123 4 6 0 -0.662289 -1.303937 -0.517646 5 1 0 -0.659015 -1.305127 -1.615469 6 1 0 -1.715127 -1.314011 -0.201871 7 6 0 0.678011 -3.425837 -0.761085 8 1 0 1.176754 -4.291240 -0.331670 9 1 0 0.723822 -3.328266 -1.844549 10 6 0 -1.355905 2.127395 0.245073 11 1 0 -1.854639 2.992802 -0.184341 12 1 0 -1.401811 2.029763 1.328527 13 6 0 -0.715351 1.235167 -0.511330 14 1 0 -0.694892 1.374156 -1.594243 15 6 0 0.037575 -2.533536 -0.004670 16 1 0 0.017225 -2.672457 1.078255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097829 0.000000 3 H 1.099220 1.764572 0.000000 4 C 1.550103 2.178784 2.161363 0.000000 5 H 2.178787 3.082506 2.513084 1.097829 0.000000 6 H 2.161362 2.513076 3.058876 1.099220 1.764571 7 C 3.582909 3.966088 3.488936 2.521533 2.648589 8 H 4.471587 4.685103 4.309173 3.512925 3.732969 9 H 3.881940 4.510105 3.690829 2.789244 2.461261 10 C 2.521532 2.648593 3.240352 3.582859 3.966040 11 H 3.512925 3.732972 4.152583 4.471550 4.685065 12 H 2.789242 2.461268 3.564338 3.881856 4.510027 13 C 1.504948 2.142172 2.144319 2.539666 2.770449 14 H 2.209409 3.095646 2.546554 2.886573 2.679606 15 C 2.539666 2.770447 2.755653 1.504948 2.142172 16 H 2.886515 2.679538 3.194566 2.209408 3.095648 6 7 8 9 10 6 H 0.000000 7 C 3.240315 0.000000 8 H 4.152555 1.087227 0.000000 9 H 3.564279 1.088813 1.849667 0.000000 10 C 3.488849 5.998962 6.924295 6.201291 0.000000 11 H 4.309108 6.924297 7.891028 7.025714 1.087227 12 H 3.690679 6.201267 7.025691 6.579909 1.088813 13 C 2.755653 4.871221 5.844100 4.967253 1.333613 14 H 3.194654 5.061516 6.098676 4.918147 2.094609 15 C 2.144317 1.333613 2.119948 2.118416 4.871184 16 H 2.546594 2.094609 2.439846 3.077684 5.061448 11 12 13 14 15 11 H 0.000000 12 H 1.849667 0.000000 13 C 2.119949 2.118416 0.000000 14 H 2.439847 3.077684 1.091988 0.000000 15 C 5.844072 4.967187 3.876432 4.281741 0.000000 16 H 6.098622 4.918046 4.281702 4.901472 1.091988 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554196 0.182862 0.510063 2 1 0 0.665601 1.274052 0.556111 3 1 0 0.224814 -0.146371 1.505752 4 6 0 -0.554183 -0.182861 -0.510016 5 1 0 -0.665589 -1.274051 -0.556071 6 1 0 -0.224801 0.146377 -1.505704 7 6 0 -2.988247 -0.213365 0.147655 8 1 0 -3.914329 0.300389 0.393607 9 1 0 -3.016706 -1.301545 0.171459 10 6 0 2.988223 0.213362 -0.147744 11 1 0 3.914308 -0.300391 -0.393686 12 1 0 3.016652 1.301541 -0.171657 13 6 0 1.877124 -0.450645 0.173313 14 1 0 1.895520 -1.542417 0.184866 15 6 0 -1.877111 0.450646 -0.173267 16 1 0 -1.895474 1.542419 -0.184696 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0025111 1.3411363 1.3222790 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5718857448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611681253 A.U. after 14 cycles Convg = 0.2751D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000929960 -0.000109322 -0.000600484 2 1 0.000095759 0.000013254 -0.000012242 3 1 0.000161036 0.000076591 0.000204326 4 6 0.000929876 0.000108951 0.000600499 5 1 -0.000095944 -0.000013308 0.000012188 6 1 -0.000161134 -0.000076283 -0.000204152 7 6 -0.000036690 -0.000303799 0.000020734 8 1 -0.000163958 0.000196715 -0.000033504 9 1 0.000016724 0.000059724 0.000199247 10 6 0.000037939 0.000304224 -0.000020645 11 1 0.000163642 -0.000196940 0.000033429 12 1 -0.000017086 -0.000059943 -0.000199325 13 6 0.000254372 -0.000247330 0.000276034 14 1 -0.000211358 0.000043047 0.000133585 15 6 -0.000253799 0.000247969 -0.000275940 16 1 0.000210579 -0.000043551 -0.000133749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929960 RMS 0.000273183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000410615 RMS 0.000141354 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.36D+00 RLast= 5.91D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00472 0.00649 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04060 0.04985 0.05406 0.09169 0.09291 Eigenvalues --- 0.12813 0.12884 0.15543 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21289 0.21948 Eigenvalues --- 0.22000 0.22035 0.27143 0.31464 0.31924 Eigenvalues --- 0.35071 0.35332 0.35425 0.35486 0.36368 Eigenvalues --- 0.36432 0.36648 0.36713 0.36806 0.37332 Eigenvalues --- 0.62902 0.681771000.000001000.000001000.00000 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=-8.86569186D-06. Quartic linear search produced a step of 0.40723. Iteration 1 RMS(Cart)= 0.00801773 RMS(Int)= 0.00002360 Iteration 2 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07460 -0.00001 0.00069 -0.00035 0.00034 2.07493 R2 2.07722 0.00010 0.00085 -0.00002 0.00083 2.07805 R3 2.92927 -0.00041 -0.00223 -0.00046 -0.00269 2.92658 R4 2.84394 -0.00030 -0.00236 0.00037 -0.00199 2.84195 R5 2.07460 -0.00001 0.00069 -0.00035 0.00034 2.07493 R6 2.07722 0.00010 0.00085 -0.00002 0.00083 2.07805 R7 2.84394 -0.00030 -0.00236 0.00037 -0.00199 2.84195 R8 2.05456 -0.00024 -0.00034 -0.00044 -0.00077 2.05379 R9 2.05756 -0.00019 -0.00010 -0.00042 -0.00052 2.05704 R10 2.52016 -0.00016 -0.00096 0.00068 -0.00028 2.51988 R11 2.05456 -0.00024 -0.00034 -0.00044 -0.00077 2.05379 R12 2.05756 -0.00019 -0.00010 -0.00042 -0.00052 2.05704 R13 2.52016 -0.00016 -0.00096 0.00067 -0.00029 2.51988 R14 2.06356 -0.00013 0.00024 -0.00042 -0.00018 2.06338 R15 2.06356 -0.00013 0.00024 -0.00042 -0.00018 2.06338 A1 1.86515 -0.00006 -0.00214 -0.00125 -0.00339 1.86176 A2 1.91205 -0.00003 0.00013 0.00037 0.00049 1.91255 A3 1.91621 -0.00012 0.00051 -0.00105 -0.00055 1.91566 A4 1.88721 -0.00004 0.00052 -0.00015 0.00037 1.88759 A5 1.91773 -0.00010 -0.00045 -0.00011 -0.00057 1.91716 A6 1.96274 0.00034 0.00125 0.00205 0.00329 1.96603 A7 1.91206 -0.00003 0.00013 0.00036 0.00049 1.91255 A8 1.88721 -0.00004 0.00052 -0.00015 0.00037 1.88759 A9 1.96274 0.00034 0.00125 0.00205 0.00329 1.96604 A10 1.86514 -0.00006 -0.00214 -0.00125 -0.00339 1.86176 A11 1.91621 -0.00012 0.00051 -0.00105 -0.00055 1.91566 A12 1.91773 -0.00010 -0.00045 -0.00010 -0.00056 1.91716 A13 2.03203 0.00008 0.00110 -0.00008 0.00101 2.03304 A14 2.12804 -0.00006 -0.00045 -0.00020 -0.00065 2.12738 A15 2.12310 -0.00002 -0.00065 0.00030 -0.00036 2.12275 A16 2.03203 0.00008 0.00110 -0.00008 0.00101 2.03304 A17 2.12804 -0.00006 -0.00045 -0.00020 -0.00065 2.12738 A18 2.12310 -0.00002 -0.00065 0.00030 -0.00036 2.12275 A19 2.18543 0.00015 0.00005 0.00098 0.00103 2.18646 A20 2.01896 0.00009 0.00191 -0.00045 0.00147 2.02042 A21 2.07866 -0.00024 -0.00194 -0.00053 -0.00247 2.07619 A22 2.18543 0.00015 0.00005 0.00098 0.00103 2.18646 A23 2.01895 0.00009 0.00192 -0.00045 0.00147 2.02042 A24 2.07866 -0.00024 -0.00194 -0.00053 -0.00247 2.07619 D1 3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 D2 1.11493 0.00011 0.00218 0.00136 0.00355 1.11848 D3 -1.00560 0.00005 0.00160 0.00029 0.00189 -1.00371 D4 -1.11494 -0.00011 -0.00218 -0.00139 -0.00357 -1.11851 D5 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D6 1.02106 -0.00006 -0.00058 -0.00108 -0.00167 1.01939 D7 1.00560 -0.00006 -0.00159 -0.00033 -0.00192 1.00367 D8 -1.02106 0.00006 0.00059 0.00105 0.00164 -1.01942 D9 3.14159 0.00000 0.00001 -0.00002 -0.00002 3.14158 D10 -0.10387 -0.00002 0.00566 0.00676 0.01242 -0.09145 D11 3.05574 -0.00003 0.00432 0.00686 0.01118 3.06693 D12 -2.15037 0.00019 0.00823 0.00897 0.01720 -2.13318 D13 1.00924 0.00018 0.00689 0.00908 0.01596 1.02520 D14 2.02977 0.00009 0.00705 0.00788 0.01493 2.04470 D15 -1.09380 0.00007 0.00571 0.00799 0.01369 -1.08011 D16 -2.02990 -0.00009 -0.00702 -0.00786 -0.01488 -2.04478 D17 1.09367 -0.00007 -0.00569 -0.00793 -0.01362 1.08005 D18 0.10375 0.00002 -0.00563 -0.00675 -0.01238 0.09137 D19 -3.05587 0.00004 -0.00430 -0.00682 -0.01112 -3.06699 D20 2.15025 -0.00019 -0.00820 -0.00896 -0.01716 2.13309 D21 -1.00937 -0.00018 -0.00687 -0.00903 -0.01589 -1.02526 D22 3.12856 0.00004 0.00240 -0.00034 0.00206 3.13062 D23 0.00556 0.00002 0.00099 -0.00027 0.00072 0.00628 D24 -0.01928 0.00006 0.00126 0.00191 0.00316 -0.01612 D25 3.14090 0.00005 -0.00015 0.00198 0.00183 -3.14046 D26 -3.12857 -0.00004 -0.00243 0.00040 -0.00203 -3.13060 D27 -0.00556 -0.00002 -0.00101 0.00029 -0.00072 -0.00628 D28 0.01930 -0.00006 -0.00125 -0.00192 -0.00317 0.01613 D29 -3.14088 -0.00005 0.00018 -0.00203 -0.00186 3.14045 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.021569 0.001800 NO RMS Displacement 0.008013 0.001200 NO Predicted change in Energy=-1.556760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020733 0.006436 0.003794 2 1 0 -0.028411 0.006360 1.101775 3 1 0 1.034772 0.021829 -0.304294 4 6 0 -0.657057 -1.304814 -0.519777 5 1 0 -0.649396 -1.304732 -1.617758 6 1 0 -1.712559 -1.320212 -0.211675 7 6 0 0.676228 -3.430758 -0.762138 8 1 0 1.173291 -4.295750 -0.330987 9 1 0 0.718193 -3.336857 -1.845806 10 6 0 -1.354090 2.132339 0.246115 11 1 0 -1.851158 2.997321 -0.185050 12 1 0 -1.396130 2.038407 1.329778 13 6 0 -0.720355 1.234772 -0.509447 14 1 0 -0.706306 1.371184 -1.592693 15 6 0 0.042576 -2.533150 -0.006554 16 1 0 0.028593 -2.669538 1.076695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098008 0.000000 3 H 1.099658 1.762847 0.000000 4 C 1.548680 2.178028 2.160717 0.000000 5 H 2.178029 3.082279 2.514234 1.098008 0.000000 6 H 2.160717 2.514220 3.059000 1.099658 1.762846 7 C 3.589807 3.972968 3.501219 2.521117 2.647518 8 H 4.477340 4.690954 4.319882 3.511626 3.731508 9 H 3.891612 4.519154 3.709077 2.789062 2.460048 10 C 2.521116 2.647520 3.234790 3.589772 3.972918 11 H 3.511625 3.731510 4.146850 4.477307 4.690901 12 H 2.789060 2.460052 3.556131 3.891556 4.519089 13 C 1.503894 2.140985 2.143313 2.540395 2.771727 14 H 2.209371 3.095552 2.551879 2.883494 2.676639 15 C 2.540396 2.771741 2.756995 1.503894 2.140984 16 H 2.883468 2.676623 3.187943 2.209370 3.095552 6 7 8 9 10 6 H 0.000000 7 C 3.234767 0.000000 8 H 4.146829 1.086818 0.000000 9 H 3.556093 1.088538 1.849667 0.000000 10 C 3.501169 6.007231 6.931163 6.211489 0.000000 11 H 4.319839 6.931155 7.896675 7.034308 1.086818 12 H 3.708980 6.211486 7.034316 6.591522 1.088538 13 C 2.757006 4.876625 5.848454 4.975446 1.333462 14 H 3.188004 5.065558 6.102371 4.925334 2.092891 15 C 2.143314 1.333462 2.119087 2.117841 4.876609 16 H 2.551900 2.092891 2.436486 3.076016 5.065541 11 12 13 14 15 11 H 0.000000 12 H 1.849667 0.000000 13 C 2.119087 2.117841 0.000000 14 H 2.436486 3.076016 1.091891 0.000000 15 C 5.848436 4.975420 3.877139 4.280244 0.000000 16 H 6.102357 4.925306 4.280235 4.898280 1.091891 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556959 -0.193547 0.501957 2 1 0 -0.669088 -1.285588 0.524154 3 1 0 -0.232613 0.110778 1.507657 4 6 0 0.556949 0.193529 -0.501931 5 1 0 0.669068 1.285571 -0.524141 6 1 0 0.232608 -0.110810 -1.507629 7 6 0 2.992608 0.209571 0.148715 8 1 0 3.917301 -0.310648 0.384272 9 1 0 3.024067 1.296982 0.186972 10 6 0 -2.992595 -0.209553 -0.148770 11 1 0 -3.917280 0.310678 -0.384335 12 1 0 -3.024047 -1.296961 -0.187108 13 6 0 -1.878172 0.446688 0.176083 14 1 0 -1.895340 1.538182 0.200010 15 6 0 1.878168 -0.446688 -0.176046 16 1 0 1.895332 -1.538183 -0.199903 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1245227 1.3385275 1.3191021 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5619136955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611699554 A.U. after 14 cycles Convg = 0.2724D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167545 -0.000210373 0.000115462 2 1 -0.000057366 -0.000008894 -0.000038535 3 1 -0.000030257 0.000053966 0.000046079 4 6 -0.000167152 0.000210770 -0.000115890 5 1 0.000057368 0.000008873 0.000038528 6 1 0.000030512 -0.000054009 -0.000045935 7 6 -0.000055962 -0.000047466 -0.000124303 8 1 -0.000025339 -0.000031697 0.000001974 9 1 0.000028146 -0.000024399 -0.000000127 10 6 0.000055716 0.000047393 0.000124275 11 1 0.000025677 0.000031938 -0.000001936 12 1 -0.000027943 0.000024532 0.000000123 13 6 -0.000127673 0.000085068 -0.000171673 14 1 -0.000020970 -0.000086938 0.000009914 15 6 0.000126501 -0.000085722 0.000171970 16 1 0.000021195 0.000086958 -0.000009926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210770 RMS 0.000086956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147215 RMS 0.000046493 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 1 2 3 4 Trust test= 1.18D+00 RLast= 5.13D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00353 0.00649 0.01694 0.01704 Eigenvalues --- 0.03125 0.03198 0.03198 0.03228 0.04032 Eigenvalues --- 0.04034 0.05364 0.05395 0.09147 0.09329 Eigenvalues --- 0.12838 0.12912 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16728 0.21755 0.21944 Eigenvalues --- 0.22000 0.22047 0.27041 0.31464 0.33448 Eigenvalues --- 0.35276 0.35332 0.35425 0.35665 0.36368 Eigenvalues --- 0.36478 0.36648 0.36726 0.36806 0.37479 Eigenvalues --- 0.62902 0.694421000.000001000.000001000.00000 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=-2.89163524D-06. Quartic linear search produced a step of 0.24361. Iteration 1 RMS(Cart)= 0.00501589 RMS(Int)= 0.00000847 Iteration 2 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 -0.00004 0.00008 -0.00003 0.00005 2.07499 R2 2.07805 -0.00004 0.00020 -0.00007 0.00014 2.07819 R3 2.92658 -0.00004 -0.00065 -0.00024 -0.00089 2.92569 R4 2.84195 0.00015 -0.00049 0.00041 -0.00007 2.84188 R5 2.07493 -0.00004 0.00008 -0.00003 0.00005 2.07499 R6 2.07805 -0.00004 0.00020 -0.00007 0.00014 2.07819 R7 2.84195 0.00015 -0.00049 0.00041 -0.00007 2.84187 R8 2.05379 0.00002 -0.00019 0.00013 -0.00006 2.05373 R9 2.05704 0.00000 -0.00013 0.00008 -0.00005 2.05699 R10 2.51988 0.00011 -0.00007 0.00014 0.00007 2.51995 R11 2.05379 0.00002 -0.00019 0.00013 -0.00006 2.05373 R12 2.05704 0.00000 -0.00013 0.00008 -0.00005 2.05699 R13 2.51988 0.00011 -0.00007 0.00014 0.00007 2.51995 R14 2.06338 -0.00002 -0.00004 0.00004 -0.00001 2.06337 R15 2.06338 -0.00002 -0.00004 0.00004 -0.00001 2.06337 A1 1.86176 0.00000 -0.00083 0.00034 -0.00049 1.86127 A2 1.91255 0.00002 0.00012 0.00017 0.00029 1.91284 A3 1.91566 0.00000 -0.00013 0.00001 -0.00013 1.91553 A4 1.88759 0.00002 0.00009 0.00025 0.00034 1.88793 A5 1.91716 -0.00002 -0.00014 -0.00034 -0.00048 1.91669 A6 1.96603 -0.00002 0.00080 -0.00039 0.00041 1.96645 A7 1.91255 0.00002 0.00012 0.00017 0.00029 1.91284 A8 1.88759 0.00002 0.00009 0.00025 0.00034 1.88793 A9 1.96604 -0.00002 0.00080 -0.00039 0.00041 1.96645 A10 1.86176 0.00000 -0.00083 0.00034 -0.00049 1.86127 A11 1.91566 0.00000 -0.00013 0.00001 -0.00012 1.91554 A12 1.91716 -0.00002 -0.00014 -0.00034 -0.00048 1.91668 A13 2.03304 -0.00003 0.00025 -0.00014 0.00011 2.03315 A14 2.12738 -0.00002 -0.00016 -0.00017 -0.00033 2.12706 A15 2.12275 0.00005 -0.00009 0.00030 0.00022 2.12297 A16 2.03304 -0.00003 0.00025 -0.00014 0.00011 2.03315 A17 2.12738 -0.00002 -0.00016 -0.00017 -0.00033 2.12706 A18 2.12275 0.00005 -0.00009 0.00030 0.00022 2.12297 A19 2.18646 0.00000 0.00025 -0.00013 0.00012 2.18658 A20 2.02042 -0.00006 0.00036 -0.00033 0.00003 2.02045 A21 2.07619 0.00006 -0.00060 0.00048 -0.00013 2.07606 A22 2.18646 0.00000 0.00025 -0.00013 0.00012 2.18658 A23 2.02042 -0.00006 0.00036 -0.00032 0.00003 2.02045 A24 2.07619 0.00006 -0.00060 0.00048 -0.00013 2.07606 D1 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14159 D2 1.11848 -0.00003 0.00086 -0.00061 0.00026 1.11874 D3 -1.00371 -0.00001 0.00046 -0.00010 0.00036 -1.00335 D4 -1.11851 0.00003 -0.00087 0.00066 -0.00021 -1.11872 D5 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D6 1.01939 0.00002 -0.00041 0.00053 0.00012 1.01952 D7 1.00367 0.00001 -0.00047 0.00016 -0.00031 1.00337 D8 -1.01942 -0.00002 0.00040 -0.00047 -0.00007 -1.01950 D9 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D10 -0.09145 0.00006 0.00303 0.00629 0.00932 -0.08213 D11 3.06693 0.00003 0.00272 0.00457 0.00730 3.07423 D12 -2.13318 0.00007 0.00419 0.00607 0.01026 -2.12291 D13 1.02520 0.00004 0.00389 0.00436 0.00824 1.03345 D14 2.04470 0.00006 0.00364 0.00625 0.00989 2.05459 D15 -1.08011 0.00004 0.00334 0.00453 0.00787 -1.07224 D16 -2.04478 -0.00006 -0.00363 -0.00622 -0.00985 -2.05463 D17 1.08005 -0.00004 -0.00332 -0.00454 -0.00786 1.07219 D18 0.09137 -0.00006 -0.00302 -0.00626 -0.00928 0.08209 D19 -3.06699 -0.00003 -0.00271 -0.00458 -0.00729 -3.07427 D20 2.13309 -0.00007 -0.00418 -0.00605 -0.01022 2.12287 D21 -1.02526 -0.00004 -0.00387 -0.00436 -0.00823 -1.03350 D22 3.13062 0.00004 0.00050 0.00193 0.00243 3.13306 D23 0.00628 0.00002 0.00018 0.00021 0.00038 0.00666 D24 -0.01612 0.00002 0.00077 0.00090 0.00167 -0.01445 D25 -3.14046 0.00000 0.00044 -0.00083 -0.00038 -3.14084 D26 -3.13060 -0.00004 -0.00050 -0.00197 -0.00246 -3.13306 D27 -0.00628 -0.00002 -0.00018 -0.00021 -0.00038 -0.00667 D28 0.01613 -0.00002 -0.00077 -0.00090 -0.00167 0.01446 D29 3.14045 0.00000 -0.00045 0.00086 0.00041 3.14086 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.012226 0.001800 NO RMS Displacement 0.005015 0.001200 NO Predicted change in Energy=-4.003198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023464 0.006739 0.005610 2 1 0 -0.034737 0.005535 1.103588 3 1 0 1.033212 0.025540 -0.298505 4 6 0 -0.654332 -1.305122 -0.521621 5 1 0 -0.643053 -1.303923 -1.619599 6 1 0 -1.711011 -1.323918 -0.217512 7 6 0 0.675470 -3.433468 -0.762838 8 1 0 1.171354 -4.298662 -0.330813 9 1 0 0.714338 -3.342588 -1.846854 10 6 0 -1.353320 2.135051 0.246841 11 1 0 -1.849204 3.000247 -0.185176 12 1 0 -1.392211 2.044147 1.330855 13 6 0 -0.723896 1.234207 -0.508492 14 1 0 -0.712776 1.368174 -1.592073 15 6 0 0.046087 -2.532592 -0.007509 16 1 0 0.035000 -2.666530 1.076076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098036 0.000000 3 H 1.099729 1.762607 0.000000 4 C 1.548207 2.177848 2.160613 0.000000 5 H 2.177849 3.082284 2.514483 1.098037 0.000000 6 H 2.160612 2.514487 3.059143 1.099730 1.762606 7 C 3.593612 3.976768 3.508322 2.521194 2.647170 8 H 4.480764 4.694494 4.326529 3.511526 3.731153 9 H 3.897945 4.525059 3.720666 2.789404 2.459739 10 C 2.521194 2.647171 3.231559 3.593592 3.976759 11 H 3.511527 3.731153 4.143676 4.480750 4.694491 12 H 2.789404 2.459740 3.551375 3.897914 4.525040 13 C 1.503856 2.140882 2.142988 2.540315 2.771858 14 H 2.209354 3.095659 2.554301 2.880242 2.673147 15 C 2.540317 2.771851 2.757378 1.503855 2.140882 16 H 2.880223 2.673117 3.183260 2.209354 3.095661 6 7 8 9 10 6 H 0.000000 7 C 3.231544 0.000000 8 H 4.143665 1.086787 0.000000 9 H 3.551353 1.088514 1.849681 0.000000 10 C 3.508280 6.011975 6.935439 6.217982 0.000000 11 H 4.326494 6.935443 7.900573 7.040206 1.086787 12 H 3.720610 6.217968 7.040187 6.599417 1.088514 13 C 2.757366 4.879560 5.851168 4.980641 1.333500 14 H 3.183276 5.066618 6.103584 4.928777 2.092845 15 C 2.142986 1.333500 2.118903 2.117981 4.879541 16 H 2.554316 2.092845 2.436081 3.076049 5.066580 11 12 13 14 15 11 H 0.000000 12 H 1.849681 0.000000 13 C 2.118904 2.117981 0.000000 14 H 2.436082 3.076049 1.091888 0.000000 15 C 5.851155 4.980609 3.877194 4.278164 0.000000 16 H 6.103552 4.928724 4.278145 4.894591 1.091888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558292 0.200652 0.497291 2 1 0 0.670835 1.292888 0.503530 3 1 0 0.237095 -0.088670 1.508494 4 6 0 -0.558287 -0.200661 -0.497267 5 1 0 -0.670837 -1.292896 -0.503502 6 1 0 -0.237085 0.088653 -1.508470 7 6 0 -2.995122 -0.207129 0.149426 8 1 0 -3.919373 0.316931 0.377957 9 1 0 -3.029025 -1.294119 0.195972 10 6 0 2.995111 0.207137 -0.149463 11 1 0 3.919366 -0.316916 -0.377994 12 1 0 3.028997 1.294126 -0.196037 13 6 0 1.878580 -0.444492 0.177586 14 1 0 1.893804 -1.535787 0.210178 15 6 0 -1.878573 0.444493 -0.177574 16 1 0 -1.893779 1.535789 -0.210127 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1876664 1.3371124 1.3172936 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5393344468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611705346 A.U. after 12 cycles Convg = 0.2326D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230683 -0.000122156 0.000165261 2 1 -0.000066135 -0.000007555 -0.000045850 3 1 -0.000046695 0.000028159 0.000014096 4 6 -0.000231224 0.000121898 -0.000165362 5 1 0.000066092 0.000007487 0.000045972 6 1 0.000046659 -0.000027974 -0.000013987 7 6 -0.000089487 -0.000010680 -0.000061803 8 1 0.000025302 -0.000035383 -0.000004936 9 1 0.000029889 -0.000013529 -0.000008439 10 6 0.000090317 0.000011030 0.000061810 11 1 -0.000025596 0.000035156 0.000004897 12 1 -0.000030167 0.000013350 0.000008433 13 6 -0.000100625 0.000181191 -0.000114430 14 1 -0.000010458 -0.000091329 0.000003075 15 6 0.000101423 -0.000180792 0.000114417 16 1 0.000010021 0.000091127 -0.000003152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231224 RMS 0.000087759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000176368 RMS 0.000044354 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 1 2 3 4 5 Trust test= 1.45D+00 RLast= 3.11D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00229 0.00230 0.00649 0.01704 0.01764 Eigenvalues --- 0.03137 0.03198 0.03198 0.03336 0.04028 Eigenvalues --- 0.04033 0.05393 0.05489 0.09157 0.09334 Eigenvalues --- 0.12841 0.12915 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16016 0.16585 0.21861 0.21943 Eigenvalues --- 0.22000 0.22118 0.27543 0.31464 0.33333 Eigenvalues --- 0.35182 0.35332 0.35425 0.35512 0.36368 Eigenvalues --- 0.36421 0.36648 0.36711 0.36806 0.38046 Eigenvalues --- 0.62902 0.687041000.000001000.000001000.00000 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=-6.73021031D-07. Quartic linear search produced a step of 0.29301. Iteration 1 RMS(Cart)= 0.00209734 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07499 -0.00005 0.00002 -0.00012 -0.00011 2.07488 R2 2.07819 -0.00005 0.00004 -0.00012 -0.00008 2.07810 R3 2.92569 0.00008 -0.00026 0.00027 0.00000 2.92569 R4 2.84188 0.00018 -0.00002 0.00048 0.00045 2.84233 R5 2.07499 -0.00005 0.00002 -0.00012 -0.00011 2.07488 R6 2.07819 -0.00005 0.00004 -0.00012 -0.00008 2.07810 R7 2.84187 0.00018 -0.00002 0.00048 0.00045 2.84233 R8 2.05373 0.00004 -0.00002 0.00008 0.00006 2.05379 R9 2.05699 0.00001 -0.00001 0.00000 -0.00002 2.05698 R10 2.51995 0.00007 0.00002 0.00001 0.00003 2.51998 R11 2.05373 0.00004 -0.00002 0.00008 0.00006 2.05379 R12 2.05699 0.00001 -0.00001 0.00000 -0.00002 2.05698 R13 2.51995 0.00007 0.00002 0.00001 0.00003 2.51998 R14 2.06337 -0.00001 0.00000 -0.00004 -0.00005 2.06332 R15 2.06337 -0.00001 0.00000 -0.00004 -0.00005 2.06332 A1 1.86127 0.00002 -0.00014 0.00036 0.00022 1.86149 A2 1.91284 0.00001 0.00009 0.00002 0.00010 1.91294 A3 1.91553 -0.00001 -0.00004 -0.00011 -0.00015 1.91538 A4 1.88793 0.00001 0.00010 0.00006 0.00016 1.88809 A5 1.91669 -0.00001 -0.00014 -0.00016 -0.00030 1.91639 A6 1.96645 -0.00001 0.00012 -0.00013 -0.00001 1.96643 A7 1.91284 0.00001 0.00009 0.00002 0.00010 1.91294 A8 1.88793 0.00001 0.00010 0.00006 0.00016 1.88809 A9 1.96645 -0.00002 0.00012 -0.00014 -0.00002 1.96643 A10 1.86127 0.00002 -0.00014 0.00036 0.00022 1.86149 A11 1.91554 -0.00001 -0.00004 -0.00012 -0.00015 1.91538 A12 1.91668 -0.00001 -0.00014 -0.00015 -0.00029 1.91639 A13 2.03315 -0.00003 0.00003 -0.00018 -0.00014 2.03301 A14 2.12706 0.00001 -0.00010 0.00009 -0.00001 2.12705 A15 2.12297 0.00002 0.00006 0.00009 0.00015 2.12312 A16 2.03315 -0.00003 0.00003 -0.00018 -0.00014 2.03301 A17 2.12706 0.00001 -0.00010 0.00009 -0.00001 2.12705 A18 2.12297 0.00002 0.00006 0.00009 0.00016 2.12312 A19 2.18658 0.00000 0.00004 -0.00003 0.00001 2.18659 A20 2.02045 -0.00007 0.00001 -0.00038 -0.00037 2.02008 A21 2.07606 0.00007 -0.00004 0.00039 0.00036 2.07642 A22 2.18658 0.00000 0.00004 -0.00002 0.00001 2.18659 A23 2.02045 -0.00007 0.00001 -0.00038 -0.00037 2.02008 A24 2.07606 0.00007 -0.00004 0.00039 0.00036 2.07642 D1 -3.14159 0.00000 0.00001 -0.00004 -0.00004 3.14156 D2 1.11874 -0.00003 0.00008 -0.00051 -0.00044 1.11830 D3 -1.00335 -0.00001 0.00011 -0.00027 -0.00017 -1.00352 D4 -1.11872 0.00003 -0.00006 0.00043 0.00036 -1.11836 D5 -3.14158 0.00000 0.00001 -0.00005 -0.00004 3.14156 D6 1.01952 0.00002 0.00004 0.00020 0.00023 1.01975 D7 1.00337 0.00001 -0.00009 0.00018 0.00009 1.00346 D8 -1.01950 -0.00002 -0.00002 -0.00029 -0.00031 -1.01981 D9 -3.14158 0.00000 0.00001 -0.00005 -0.00004 3.14156 D10 -0.08213 0.00004 0.00273 0.00112 0.00385 -0.07828 D11 3.07423 0.00004 0.00214 0.00186 0.00400 3.07822 D12 -2.12291 0.00003 0.00301 0.00085 0.00385 -2.11906 D13 1.03345 0.00003 0.00242 0.00158 0.00400 1.03744 D14 2.05459 0.00003 0.00290 0.00097 0.00387 2.05846 D15 -1.07224 0.00004 0.00230 0.00171 0.00401 -1.06823 D16 -2.05463 -0.00003 -0.00289 -0.00097 -0.00386 -2.05849 D17 1.07219 -0.00004 -0.00230 -0.00169 -0.00399 1.06820 D18 0.08209 -0.00004 -0.00272 -0.00113 -0.00385 0.07824 D19 -3.07427 -0.00004 -0.00213 -0.00184 -0.00398 -3.07825 D20 2.12287 -0.00003 -0.00300 -0.00085 -0.00384 2.11902 D21 -1.03350 -0.00003 -0.00241 -0.00156 -0.00397 -1.03747 D22 3.13306 -0.00001 0.00071 -0.00083 -0.00012 3.13294 D23 0.00666 -0.00001 0.00011 -0.00009 0.00002 0.00668 D24 -0.01445 0.00001 0.00049 0.00011 0.00060 -0.01386 D25 -3.14084 0.00002 -0.00011 0.00085 0.00074 -3.14011 D26 -3.13306 0.00001 -0.00072 0.00086 0.00013 -3.13293 D27 -0.00667 0.00001 -0.00011 0.00009 -0.00002 -0.00669 D28 0.01446 -0.00001 -0.00049 -0.00011 -0.00060 0.01386 D29 3.14086 -0.00002 0.00012 -0.00087 -0.00075 3.14011 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005202 0.001800 NO RMS Displacement 0.002097 0.001200 NO Predicted change in Energy=-1.554206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024381 0.006808 0.006531 2 1 0 -0.037490 0.005098 1.104431 3 1 0 1.032674 0.026852 -0.296023 4 6 0 -0.653435 -1.305201 -0.522502 5 1 0 -0.640354 -1.303478 -1.620402 6 1 0 -1.710482 -1.325259 -0.219920 7 6 0 0.674923 -3.434793 -0.763189 8 1 0 1.171105 -4.299712 -0.330874 9 1 0 0.712698 -3.345087 -1.847334 10 6 0 -1.352757 2.136395 0.247154 11 1 0 -1.848926 3.001311 -0.185185 12 1 0 -1.390587 2.046688 1.331297 13 6 0 -0.725011 1.234254 -0.508057 14 1 0 -0.715401 1.366485 -1.591841 15 6 0 0.047220 -2.532646 -0.007948 16 1 0 0.037662 -2.664877 1.075837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097979 0.000000 3 H 1.099685 1.762668 0.000000 4 C 1.548210 2.177885 2.160700 0.000000 5 H 2.177885 3.082293 2.514514 1.097979 0.000000 6 H 2.160699 2.514490 3.059233 1.099685 1.762668 7 C 3.595290 3.978490 3.511298 2.521433 2.647125 8 H 4.482092 4.695976 4.328919 3.511803 3.731178 9 H 3.900680 4.527631 3.725443 2.789738 2.459760 10 C 2.521432 2.647126 3.230402 3.595275 3.978443 11 H 3.511803 3.731179 4.142862 4.482078 4.695923 12 H 2.789737 2.459762 3.549663 3.900657 4.527580 13 C 1.504096 2.140940 2.142950 2.540504 2.772104 14 H 2.209304 3.095613 2.555294 2.878408 2.671169 15 C 2.540505 2.772131 2.757742 1.504096 2.140939 16 H 2.878397 2.671186 3.180795 2.209303 3.095613 6 7 8 9 10 6 H 0.000000 7 C 3.230391 0.000000 8 H 4.142853 1.086821 0.000000 9 H 3.549646 1.088506 1.849621 0.000000 10 C 3.511293 6.014184 6.937397 6.220903 0.000000 11 H 4.328924 6.937386 7.902325 7.042828 1.086821 12 H 3.725404 6.220919 7.042860 6.602935 1.088506 13 C 2.757768 4.881076 5.852472 4.983075 1.333517 14 H 3.180855 5.066747 6.103665 4.929874 2.093057 15 C 2.142950 1.333517 2.118943 2.118080 4.881082 16 H 2.555303 2.093057 2.436435 3.076246 5.066774 11 12 13 14 15 11 H 0.000000 12 H 1.849621 0.000000 13 C 2.118943 2.118080 0.000000 14 H 2.436435 3.076246 1.091864 0.000000 15 C 5.852475 4.983088 3.877626 4.277094 0.000000 16 H 6.103693 4.929909 4.277103 4.892391 1.091864 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558786 -0.203741 0.495476 2 1 0 -0.671578 -1.295911 0.494747 3 1 0 -0.238825 0.079401 1.508769 4 6 0 0.558781 0.203708 -0.495475 5 1 0 0.671552 1.295881 -0.494770 6 1 0 0.238833 -0.079461 -1.508765 7 6 0 2.996286 0.206107 0.149647 8 1 0 3.920224 -0.319444 0.376174 9 1 0 3.031199 1.292895 0.199837 10 6 0 -2.996286 -0.206075 -0.149666 11 1 0 -3.920213 0.319499 -0.376182 12 1 0 -3.031212 -1.292860 -0.199909 13 6 0 -1.878922 0.443606 0.178480 14 1 0 -1.892716 1.534799 0.214169 15 6 0 1.878928 -0.443605 -0.178456 16 1 0 1.892736 -1.534800 -0.214096 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2095775 1.3363944 1.3164293 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5189087260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611707440 A.U. after 12 cycles Convg = 0.2715D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114137 -0.000032112 0.000078678 2 1 -0.000041401 -0.000011489 -0.000013948 3 1 -0.000011409 0.000007407 0.000015832 4 6 -0.000113869 0.000032237 -0.000078822 5 1 0.000041490 0.000011429 0.000013913 6 1 0.000011456 -0.000007297 -0.000015966 7 6 -0.000044851 0.000001114 -0.000010888 8 1 0.000002034 -0.000024612 -0.000006474 9 1 0.000004271 -0.000008042 -0.000011362 10 6 0.000044765 -0.000001063 0.000010916 11 1 -0.000001882 0.000024699 0.000006492 12 1 -0.000004222 0.000008078 0.000011346 13 6 -0.000072666 0.000052401 -0.000036344 14 1 -0.000002887 -0.000039613 -0.000004909 15 6 0.000072046 -0.000052719 0.000036619 16 1 0.000002989 0.000039581 0.000004919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114137 RMS 0.000039071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064141 RMS 0.000019846 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 1 2 3 4 5 6 Trust test= 1.35D+00 RLast= 1.37D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00230 0.00649 0.01705 0.01795 Eigenvalues --- 0.03145 0.03198 0.03198 0.03421 0.04029 Eigenvalues --- 0.04035 0.04964 0.05393 0.09204 0.09335 Eigenvalues --- 0.12841 0.12953 0.14703 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16093 0.21685 0.21944 Eigenvalues --- 0.22000 0.22063 0.27279 0.30133 0.31464 Eigenvalues --- 0.35062 0.35332 0.35425 0.35427 0.36368 Eigenvalues --- 0.36420 0.36648 0.36706 0.36806 0.37937 Eigenvalues --- 0.62902 0.679681000.000001000.000001000.00000 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=-1.07391582D-07. Quartic linear search produced a step of 0.30063. Iteration 1 RMS(Cart)= 0.00072156 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07488 -0.00002 -0.00003 -0.00003 -0.00006 2.07482 R2 2.07810 -0.00001 -0.00003 -0.00003 -0.00006 2.07805 R3 2.92569 0.00003 0.00000 0.00008 0.00008 2.92577 R4 2.84233 0.00006 0.00014 0.00013 0.00027 2.84260 R5 2.07488 -0.00002 -0.00003 -0.00003 -0.00006 2.07482 R6 2.07810 -0.00002 -0.00003 -0.00003 -0.00006 2.07805 R7 2.84233 0.00006 0.00014 0.00013 0.00027 2.84260 R8 2.05379 0.00002 0.00002 0.00004 0.00006 2.05385 R9 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 R10 2.51998 0.00002 0.00001 0.00000 0.00001 2.52000 R11 2.05379 0.00002 0.00002 0.00004 0.00006 2.05385 R12 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 R13 2.51998 0.00002 0.00001 0.00000 0.00001 2.52000 R14 2.06332 0.00000 -0.00001 0.00001 -0.00001 2.06332 R15 2.06332 0.00000 -0.00001 0.00001 -0.00001 2.06332 A1 1.86149 0.00001 0.00007 0.00015 0.00021 1.86170 A2 1.91294 0.00001 0.00003 -0.00001 0.00002 1.91296 A3 1.91538 0.00000 -0.00005 -0.00002 -0.00006 1.91532 A4 1.88809 0.00000 0.00005 -0.00003 0.00002 1.88811 A5 1.91639 0.00001 -0.00009 0.00010 0.00001 1.91640 A6 1.96643 -0.00002 0.00000 -0.00017 -0.00018 1.96626 A7 1.91294 0.00001 0.00003 -0.00001 0.00002 1.91296 A8 1.88809 0.00000 0.00005 -0.00003 0.00002 1.88810 A9 1.96643 -0.00002 0.00000 -0.00017 -0.00017 1.96626 A10 1.86149 0.00001 0.00007 0.00015 0.00021 1.86170 A11 1.91538 0.00000 -0.00005 -0.00002 -0.00006 1.91532 A12 1.91639 0.00001 -0.00009 0.00010 0.00001 1.91640 A13 2.03301 -0.00002 -0.00004 -0.00008 -0.00012 2.03288 A14 2.12705 0.00001 0.00000 0.00009 0.00008 2.12713 A15 2.12312 0.00000 0.00005 -0.00001 0.00004 2.12316 A16 2.03301 -0.00002 -0.00004 -0.00008 -0.00012 2.03288 A17 2.12705 0.00001 0.00000 0.00009 0.00008 2.12713 A18 2.12312 0.00000 0.00005 -0.00001 0.00004 2.12316 A19 2.18659 0.00000 0.00000 -0.00003 -0.00002 2.18657 A20 2.02008 -0.00003 -0.00011 -0.00013 -0.00024 2.01984 A21 2.07642 0.00003 0.00011 0.00017 0.00027 2.07669 A22 2.18659 0.00000 0.00000 -0.00003 -0.00002 2.18656 A23 2.02008 -0.00003 -0.00011 -0.00013 -0.00024 2.01984 A24 2.07642 0.00003 0.00011 0.00017 0.00027 2.07669 D1 3.14156 0.00000 -0.00001 0.00014 0.00013 -3.14149 D2 1.11830 -0.00001 -0.00013 -0.00001 -0.00015 1.11815 D3 -1.00352 -0.00001 -0.00005 -0.00001 -0.00006 -1.00357 D4 -1.11836 0.00001 0.00011 0.00030 0.00041 -1.11795 D5 3.14156 0.00000 -0.00001 0.00014 0.00013 -3.14149 D6 1.01975 0.00000 0.00007 0.00015 0.00022 1.01997 D7 1.00346 0.00001 0.00003 0.00029 0.00032 1.00378 D8 -1.01981 0.00000 -0.00009 0.00014 0.00004 -1.01977 D9 3.14156 0.00000 -0.00001 0.00015 0.00013 -3.14149 D10 -0.07828 0.00004 0.00116 0.00043 0.00159 -0.07669 D11 3.07822 0.00003 0.00120 -0.00021 0.00100 3.07922 D12 -2.11906 0.00002 0.00116 0.00020 0.00136 -2.11770 D13 1.03744 0.00001 0.00120 -0.00043 0.00077 1.03821 D14 2.05846 0.00003 0.00116 0.00028 0.00144 2.05990 D15 -1.06823 0.00002 0.00121 -0.00035 0.00085 -1.06738 D16 -2.05849 -0.00003 -0.00116 -0.00028 -0.00144 -2.05993 D17 1.06820 -0.00002 -0.00120 0.00034 -0.00086 1.06734 D18 0.07824 -0.00004 -0.00116 -0.00042 -0.00158 0.07666 D19 -3.07825 -0.00003 -0.00120 0.00019 -0.00100 -3.07925 D20 2.11902 -0.00002 -0.00116 -0.00020 -0.00135 2.11767 D21 -1.03747 -0.00001 -0.00119 0.00042 -0.00078 -1.03825 D22 3.13294 0.00001 -0.00004 0.00054 0.00050 3.13344 D23 0.00668 0.00000 0.00001 -0.00009 -0.00008 0.00660 D24 -0.01386 0.00000 0.00018 0.00003 0.00021 -0.01365 D25 -3.14011 -0.00001 0.00022 -0.00060 -0.00038 -3.14049 D26 -3.13293 -0.00001 0.00004 -0.00056 -0.00052 -3.13345 D27 -0.00669 0.00000 -0.00001 0.00009 0.00009 -0.00660 D28 0.01386 0.00000 -0.00018 -0.00003 -0.00021 0.01365 D29 3.14011 0.00001 -0.00023 0.00062 0.00039 3.14050 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001980 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-3.984775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024641 0.006858 0.006777 2 1 0 -0.038366 0.004952 1.104635 3 1 0 1.032483 0.027344 -0.295399 4 6 0 -0.653123 -1.305225 -0.522881 5 1 0 -0.639306 -1.303364 -1.620738 6 1 0 -1.710274 -1.325661 -0.220794 7 6 0 0.674892 -3.435210 -0.763215 8 1 0 1.170906 -4.300247 -0.330866 9 1 0 0.712147 -3.346031 -1.847431 10 6 0 -1.352742 2.136767 0.247309 11 1 0 -1.848818 3.001807 -0.184962 12 1 0 -1.389926 2.047527 1.331523 13 6 0 -0.725643 1.234206 -0.507950 14 1 0 -0.716220 1.365958 -1.591791 15 6 0 0.047790 -2.532578 -0.008043 16 1 0 0.038300 -2.664266 1.075804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097945 0.000000 3 H 1.099655 1.762757 0.000000 4 C 1.548253 2.177911 2.160730 0.000000 5 H 2.177912 3.082285 2.514396 1.097945 0.000000 6 H 2.160729 2.514472 3.059232 1.099655 1.762756 7 C 3.595840 3.978984 3.512264 2.521552 2.647117 8 H 4.482687 4.696566 4.329949 3.511995 3.731212 9 H 3.901641 4.528471 3.727073 2.789854 2.459736 10 C 2.521552 2.647117 3.230093 3.595827 3.979082 11 H 3.511995 3.731212 4.142647 4.482678 4.696688 12 H 2.789854 2.459737 3.549096 3.901619 4.528548 13 C 1.504238 2.140992 2.143059 2.540510 2.772186 14 H 2.209265 3.095567 2.555480 2.877805 2.670587 15 C 2.540511 2.772099 2.757787 1.504238 2.140993 16 H 2.877791 2.670474 3.180151 2.209266 3.095568 6 7 8 9 10 6 H 0.000000 7 C 3.230083 0.000000 8 H 4.142640 1.086850 0.000000 9 H 3.549079 1.088515 1.849583 0.000000 10 C 3.512173 6.014931 6.938172 6.221959 0.000000 11 H 4.329833 6.938205 7.903165 7.043961 1.086850 12 H 3.727024 6.221881 7.043836 6.604159 1.088515 13 C 2.757694 4.881609 5.853070 4.983976 1.333524 14 H 3.180029 5.066847 6.103855 4.930357 2.093226 15 C 2.143059 1.333524 2.119023 2.118118 4.881545 16 H 2.555492 2.093226 2.436791 3.076390 5.066688 11 12 13 14 15 11 H 0.000000 12 H 1.849583 0.000000 13 C 2.119023 2.118118 0.000000 14 H 2.436791 3.076391 1.091860 0.000000 15 C 5.853020 4.983856 3.877727 4.276745 0.000000 16 H 6.103698 4.930133 4.276678 4.891632 1.091860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558930 0.204716 0.494943 2 1 0 0.671776 1.296842 0.491865 3 1 0 0.239364 -0.076488 1.508867 4 6 0 -0.558931 -0.204820 -0.494882 5 1 0 -0.671847 -1.296939 -0.491729 6 1 0 -0.239318 0.076291 -1.508818 7 6 0 -2.996695 -0.205684 0.149736 8 1 0 -3.920666 0.320317 0.375221 9 1 0 -3.032027 -1.292418 0.200971 10 6 0 2.996667 0.205783 -0.149778 11 1 0 3.920667 -0.320141 -0.375320 12 1 0 3.031920 1.292523 -0.200963 13 6 0 1.879041 -0.443339 0.178610 14 1 0 1.892362 -1.534488 0.215687 15 6 0 -1.879009 0.443344 -0.178634 16 1 0 -1.892250 1.534492 -0.215756 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2166369 1.3361528 1.3161340 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5103403391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611707993 A.U. after 12 cycles Convg = 0.5195D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000595 0.000001030 0.000015911 2 1 -0.000024840 -0.000013651 0.000003494 3 1 0.000003960 0.000012743 0.000019862 4 6 -0.000001112 -0.000001049 -0.000015954 5 1 0.000024281 0.000013748 -0.000003369 6 1 -0.000003837 -0.000013108 -0.000019024 7 6 -0.000044096 -0.000017247 0.000002763 8 1 -0.000000832 -0.000001454 -0.000002882 9 1 0.000005990 0.000004112 -0.000003400 10 6 0.000044554 0.000017306 -0.000002807 11 1 0.000000579 0.000001315 0.000002845 12 1 -0.000006035 -0.000004159 0.000003461 13 6 0.000009879 0.000011473 0.000004299 14 1 -0.000027526 -0.000021205 -0.000003791 15 6 -0.000008670 -0.000011093 -0.000005147 16 1 0.000027109 0.000021239 0.000003738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044554 RMS 0.000015018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023987 RMS 0.000009704 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 1 2 3 4 5 6 7 Trust test= 1.39D+00 RLast= 4.42D-03 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00221 0.00230 0.00649 0.01705 0.01887 Eigenvalues --- 0.03134 0.03198 0.03198 0.03587 0.04030 Eigenvalues --- 0.04058 0.04813 0.05393 0.09176 0.09333 Eigenvalues --- 0.12840 0.12968 0.14223 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16136 0.21641 0.21944 Eigenvalues --- 0.22000 0.22086 0.27386 0.30599 0.31464 Eigenvalues --- 0.35114 0.35332 0.35425 0.35465 0.36368 Eigenvalues --- 0.36441 0.36648 0.36731 0.36806 0.37732 Eigenvalues --- 0.62902 0.687661000.000001000.000001000.00000 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=-2.69489583D-07. Quartic linear search produced a step of 0.21565. Iteration 1 RMS(Cart)= 0.00161650 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07482 0.00000 -0.00001 0.00003 0.00001 2.07483 R2 2.07805 0.00000 -0.00001 0.00003 0.00002 2.07807 R3 2.92577 0.00001 0.00002 -0.00014 -0.00012 2.92565 R4 2.84260 0.00000 0.00006 -0.00005 0.00001 2.84261 R5 2.07482 0.00000 -0.00001 0.00003 0.00001 2.07483 R6 2.07805 0.00000 -0.00001 0.00004 0.00002 2.07807 R7 2.84260 0.00000 0.00006 -0.00005 0.00001 2.84261 R8 2.05385 0.00000 0.00001 -0.00001 0.00000 2.05385 R9 2.05700 0.00000 0.00000 0.00000 0.00001 2.05700 R10 2.52000 -0.00001 0.00000 -0.00002 -0.00002 2.51998 R11 2.05385 0.00000 0.00001 -0.00001 0.00000 2.05385 R12 2.05700 0.00000 0.00000 0.00000 0.00001 2.05700 R13 2.52000 -0.00001 0.00000 -0.00002 -0.00002 2.51998 R14 2.06332 0.00000 0.00000 0.00001 0.00001 2.06333 R15 2.06332 0.00000 0.00000 0.00001 0.00001 2.06333 A1 1.86170 0.00000 0.00005 -0.00011 -0.00007 1.86163 A2 1.91296 0.00000 0.00000 0.00006 0.00006 1.91302 A3 1.91532 0.00000 -0.00001 0.00000 -0.00001 1.91531 A4 1.88811 0.00000 0.00000 0.00007 0.00007 1.88818 A5 1.91640 0.00000 0.00000 -0.00015 -0.00015 1.91625 A6 1.96626 0.00000 -0.00004 0.00012 0.00008 1.96634 A7 1.91296 0.00000 0.00000 0.00006 0.00006 1.91302 A8 1.88810 0.00000 0.00000 0.00007 0.00007 1.88818 A9 1.96626 0.00000 -0.00004 0.00012 0.00008 1.96634 A10 1.86170 0.00000 0.00005 -0.00011 -0.00006 1.86164 A11 1.91532 0.00000 -0.00001 0.00000 -0.00002 1.91531 A12 1.91640 0.00000 0.00000 -0.00015 -0.00015 1.91625 A13 2.03288 0.00000 -0.00003 0.00002 -0.00001 2.03287 A14 2.12713 0.00000 0.00002 -0.00002 0.00000 2.12713 A15 2.12316 0.00000 0.00001 0.00000 0.00001 2.12317 A16 2.03288 0.00000 -0.00003 0.00002 -0.00001 2.03287 A17 2.12713 0.00000 0.00002 -0.00002 0.00000 2.12713 A18 2.12316 0.00000 0.00001 0.00000 0.00001 2.12317 A19 2.18657 0.00000 -0.00001 0.00001 0.00000 2.18657 A20 2.01984 0.00000 -0.00005 0.00002 -0.00004 2.01981 A21 2.07669 0.00000 0.00006 -0.00003 0.00003 2.07672 A22 2.18656 0.00000 -0.00001 0.00001 0.00000 2.18657 A23 2.01984 0.00000 -0.00005 0.00001 -0.00004 2.01980 A24 2.07669 0.00000 0.00006 -0.00003 0.00003 2.07672 D1 -3.14149 0.00000 0.00003 -0.00089 -0.00086 3.14083 D2 1.11815 0.00000 -0.00003 -0.00083 -0.00086 1.11729 D3 -1.00357 0.00000 -0.00001 -0.00077 -0.00078 -1.00436 D4 -1.11795 0.00000 0.00009 -0.00096 -0.00087 -1.11882 D5 -3.14149 0.00000 0.00003 -0.00090 -0.00087 3.14083 D6 1.01997 0.00000 0.00005 -0.00084 -0.00079 1.01918 D7 1.00378 0.00000 0.00007 -0.00102 -0.00095 1.00282 D8 -1.01977 0.00000 0.00001 -0.00096 -0.00095 -1.02072 D9 -3.14149 0.00000 0.00003 -0.00090 -0.00087 3.14082 D10 -0.07669 0.00002 0.00034 0.00225 0.00260 -0.07410 D11 3.07922 0.00002 0.00021 0.00276 0.00298 3.08220 D12 -2.11770 0.00002 0.00029 0.00248 0.00277 -2.11493 D13 1.03821 0.00002 0.00017 0.00299 0.00315 1.04136 D14 2.05990 0.00002 0.00031 0.00241 0.00273 2.06263 D15 -1.06738 0.00002 0.00018 0.00292 0.00311 -1.06427 D16 -2.05993 -0.00002 -0.00031 -0.00239 -0.00270 -2.06263 D17 1.06734 -0.00002 -0.00019 -0.00288 -0.00307 1.06427 D18 0.07666 -0.00002 -0.00034 -0.00224 -0.00258 0.07408 D19 -3.07925 -0.00002 -0.00022 -0.00273 -0.00294 -3.08220 D20 2.11767 -0.00002 -0.00029 -0.00246 -0.00275 2.11492 D21 -1.03825 -0.00002 -0.00017 -0.00295 -0.00311 -1.04136 D22 3.13344 -0.00001 0.00011 -0.00030 -0.00019 3.13325 D23 0.00660 0.00000 -0.00002 0.00020 0.00018 0.00678 D24 -0.01365 0.00000 0.00005 0.00016 0.00020 -0.01345 D25 -3.14049 0.00001 -0.00008 0.00066 0.00057 -3.13992 D26 -3.13345 0.00001 -0.00011 0.00033 0.00021 -3.13323 D27 -0.00660 0.00000 0.00002 -0.00020 -0.00018 -0.00678 D28 0.01365 0.00000 -0.00005 -0.00015 -0.00019 0.01346 D29 3.14050 -0.00001 0.00008 -0.00067 -0.00059 3.13991 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005125 0.001800 NO RMS Displacement 0.001616 0.001200 NO Predicted change in Energy=-6.374751D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025536 0.006811 0.007845 2 1 0 -0.040894 0.004685 1.105687 3 1 0 1.032057 0.027915 -0.292687 4 6 0 -0.652597 -1.305366 -0.523071 5 1 0 -0.637950 -1.302897 -1.620923 6 1 0 -1.709990 -1.326845 -0.221860 7 6 0 0.674515 -3.435866 -0.763825 8 1 0 1.171031 -4.300667 -0.331576 9 1 0 0.710490 -3.347307 -1.848139 10 6 0 -1.352246 2.137732 0.247072 11 1 0 -1.848262 3.002523 -0.185769 12 1 0 -1.388951 2.049517 1.331390 13 6 0 -0.726155 1.234054 -0.507671 14 1 0 -0.717644 1.364486 -1.591685 15 6 0 0.048684 -2.532583 -0.008394 16 1 0 0.040909 -2.663354 1.075585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097952 0.000000 3 H 1.099667 1.762729 0.000000 4 C 1.548188 2.177905 2.160735 0.000000 5 H 2.177905 3.082312 2.514795 1.097952 0.000000 6 H 2.160737 2.514207 3.059283 1.099667 1.762730 7 C 3.596883 3.980487 3.513913 2.521551 2.647025 8 H 4.483452 4.697929 4.330986 3.511996 3.731146 9 H 3.903398 4.530509 3.730276 2.789862 2.459579 10 C 2.521550 2.647028 3.229175 3.596881 3.979642 11 H 3.511995 3.731149 4.141976 4.483447 4.696931 12 H 2.789860 2.459581 3.547644 3.903394 4.529772 13 C 1.504244 2.140994 2.142965 2.540532 2.771864 14 H 2.209251 3.095621 2.556418 2.876504 2.668733 15 C 2.540530 2.772531 2.757534 1.504244 2.140991 16 H 2.876502 2.669462 3.177652 2.209249 3.095617 6 7 8 9 10 6 H 0.000000 7 C 3.229173 0.000000 8 H 4.141972 1.086852 0.000000 9 H 3.547643 1.088519 1.849583 0.000000 10 C 3.514423 6.016201 6.939361 6.223378 0.000000 11 H 4.331726 6.939122 7.904048 7.044929 1.086852 12 H 3.730344 6.223925 7.045835 6.606267 1.088519 13 C 2.758228 4.882176 5.853499 4.984944 1.333515 14 H 3.178747 5.066245 6.103189 4.930144 2.093241 15 C 2.142966 1.333515 2.119016 2.118118 4.882592 16 H 2.556417 2.093242 2.436815 3.076409 5.067321 11 12 13 14 15 11 H 0.000000 12 H 1.849583 0.000000 13 C 2.119016 2.118118 0.000000 14 H 2.436815 3.076408 1.091866 0.000000 15 C 5.853825 4.985725 3.877783 4.275654 0.000000 16 H 6.104273 4.931642 4.276082 4.890115 1.091866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559312 -0.207360 -0.493350 2 1 0 0.672558 -1.299425 -0.484966 3 1 0 0.240375 0.068805 -1.508870 4 6 0 -0.559279 0.206573 0.493716 5 1 0 -0.671992 1.298697 0.485911 6 1 0 -0.240688 -0.070310 1.509149 7 6 0 -2.997280 0.205355 -0.149998 8 1 0 -3.921108 -0.321405 -0.374302 9 1 0 -3.032970 1.291973 -0.203485 10 6 0 2.997442 -0.204592 0.149866 11 1 0 3.921056 0.322744 0.373699 12 1 0 3.033674 -1.291162 0.203950 13 6 0 1.879035 0.442684 -0.179470 14 1 0 1.891217 1.533768 -0.218957 15 6 0 -1.879255 -0.442650 0.179200 16 1 0 -1.891978 -1.533749 0.218083 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2331189 1.3357828 1.3156517 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5040853872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611708945 A.U. after 13 cycles Convg = 0.1964D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025754 0.000017281 0.000012385 2 1 -0.000019493 -0.000011078 -0.000000128 3 1 0.000006503 0.000001759 0.000012635 4 6 -0.000023245 -0.000017517 -0.000012174 5 1 0.000023560 0.000009643 -0.000000455 6 1 -0.000007786 0.000001656 -0.000018556 7 6 -0.000018927 -0.000012458 -0.000000290 8 1 -0.000009723 -0.000005651 -0.000003302 9 1 -0.000003753 -0.000001299 -0.000001145 10 6 0.000017959 0.000012791 0.000000440 11 1 0.000010572 0.000006310 0.000003435 12 1 0.000003348 0.000001228 0.000000990 13 6 -0.000031082 -0.000021618 0.000004818 14 1 -0.000002757 -0.000005084 0.000001600 15 6 0.000025246 0.000020048 0.000000927 16 1 0.000003822 0.000003989 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031082 RMS 0.000012723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023187 RMS 0.000007501 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 1 2 3 4 5 6 7 8 Trust test= 1.49D+00 RLast= 1.04D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00218 0.00238 0.00649 0.01705 0.01890 Eigenvalues --- 0.03129 0.03198 0.03198 0.03611 0.04030 Eigenvalues --- 0.04083 0.04812 0.05393 0.09224 0.09335 Eigenvalues --- 0.12840 0.13008 0.14204 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16118 0.21646 0.21946 Eigenvalues --- 0.22001 0.22106 0.27320 0.30747 0.31464 Eigenvalues --- 0.35094 0.35332 0.35425 0.35461 0.36368 Eigenvalues --- 0.36431 0.36648 0.36720 0.36806 0.37492 Eigenvalues --- 0.62902 0.688131000.000001000.000001000.00000 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=-2.42066502D-07. Quartic linear search produced a step of 0.17887. Iteration 1 RMS(Cart)= 0.00199462 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R2 2.07807 0.00000 0.00000 0.00002 0.00003 2.07810 R3 2.92565 0.00001 -0.00002 -0.00003 -0.00005 2.92560 R4 2.84261 0.00000 0.00000 0.00000 0.00001 2.84261 R5 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R6 2.07807 0.00000 0.00000 0.00002 0.00003 2.07810 R7 2.84261 0.00000 0.00000 0.00001 0.00001 2.84262 R8 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R9 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R10 2.51998 0.00000 0.00000 0.00000 -0.00001 2.51997 R11 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R12 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R13 2.51998 0.00000 0.00000 0.00000 0.00000 2.51997 R14 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R15 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 A1 1.86163 0.00000 -0.00001 0.00003 0.00002 1.86165 A2 1.91302 0.00000 0.00001 -0.00002 -0.00001 1.91302 A3 1.91531 0.00000 0.00000 -0.00007 -0.00007 1.91524 A4 1.88818 0.00000 0.00001 0.00003 0.00004 1.88822 A5 1.91625 0.00001 -0.00003 0.00004 0.00001 1.91627 A6 1.96634 -0.00001 0.00002 -0.00001 0.00001 1.96635 A7 1.91302 0.00000 0.00001 -0.00001 0.00000 1.91302 A8 1.88818 0.00000 0.00001 0.00001 0.00002 1.88820 A9 1.96634 -0.00001 0.00001 0.00001 0.00003 1.96637 A10 1.86164 0.00000 -0.00001 0.00001 0.00000 1.86163 A11 1.91531 0.00000 0.00000 -0.00004 -0.00004 1.91526 A12 1.91625 0.00001 -0.00003 0.00003 0.00000 1.91626 A13 2.03287 0.00000 0.00000 -0.00001 -0.00001 2.03287 A14 2.12713 0.00000 0.00000 0.00001 0.00001 2.12715 A15 2.12317 0.00000 0.00000 -0.00001 -0.00001 2.12316 A16 2.03287 0.00000 0.00000 -0.00001 -0.00001 2.03286 A17 2.12713 0.00000 0.00000 0.00001 0.00001 2.12715 A18 2.12317 0.00000 0.00000 -0.00001 -0.00001 2.12316 A19 2.18657 0.00000 0.00000 0.00003 0.00003 2.18660 A20 2.01981 0.00000 -0.00001 -0.00003 -0.00004 2.01977 A21 2.07672 0.00000 0.00001 0.00001 0.00001 2.07674 A22 2.18657 0.00000 0.00000 0.00002 0.00002 2.18659 A23 2.01980 0.00000 -0.00001 -0.00001 -0.00002 2.01978 A24 2.07672 0.00000 0.00001 0.00000 0.00001 2.07673 D1 3.14083 0.00000 -0.00015 0.00253 0.00237 -3.13998 D2 1.11729 0.00000 -0.00015 0.00252 0.00237 1.11966 D3 -1.00436 0.00000 -0.00014 0.00247 0.00233 -1.00202 D4 -1.11882 0.00000 -0.00016 0.00257 0.00241 -1.11641 D5 3.14083 0.00000 -0.00016 0.00256 0.00241 -3.13995 D6 1.01918 0.00000 -0.00014 0.00251 0.00237 1.02155 D7 1.00282 0.00001 -0.00017 0.00264 0.00246 1.00529 D8 -1.02072 0.00001 -0.00017 0.00263 0.00246 -1.01826 D9 3.14082 0.00000 -0.00016 0.00258 0.00242 -3.13994 D10 -0.07410 0.00002 0.00046 0.00180 0.00226 -0.07183 D11 3.08220 0.00001 0.00053 0.00105 0.00158 3.08378 D12 -2.11493 0.00002 0.00050 0.00178 0.00228 -2.11265 D13 1.04136 0.00001 0.00056 0.00103 0.00159 1.04296 D14 2.06263 0.00002 0.00049 0.00172 0.00221 2.06484 D15 -1.06427 0.00001 0.00056 0.00097 0.00153 -1.06274 D16 -2.06263 -0.00002 -0.00048 -0.00179 -0.00227 -2.06491 D17 1.06427 -0.00001 -0.00055 -0.00108 -0.00163 1.06265 D18 0.07408 -0.00002 -0.00046 -0.00183 -0.00229 0.07179 D19 -3.08220 -0.00001 -0.00053 -0.00112 -0.00164 -3.08384 D20 2.11492 -0.00002 -0.00049 -0.00183 -0.00232 2.11260 D21 -1.04136 -0.00001 -0.00056 -0.00111 -0.00167 -1.04303 D22 3.13325 0.00001 -0.00003 0.00056 0.00053 3.13378 D23 0.00678 0.00000 0.00003 -0.00017 -0.00014 0.00664 D24 -0.01345 0.00000 0.00004 0.00031 0.00035 -0.01310 D25 -3.13992 -0.00001 0.00010 -0.00042 -0.00032 -3.14023 D26 -3.13323 -0.00001 0.00004 -0.00062 -0.00058 -3.13382 D27 -0.00678 0.00000 -0.00003 0.00015 0.00012 -0.00666 D28 0.01346 0.00000 -0.00003 -0.00035 -0.00038 0.01307 D29 3.13991 0.00001 -0.00010 0.00043 0.00032 3.14023 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006747 0.001800 NO RMS Displacement 0.001994 0.001200 NO Predicted change in Energy=-3.073397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025590 0.007167 0.007044 2 1 0 -0.040760 0.004233 1.104886 3 1 0 1.031940 0.029538 -0.293671 4 6 0 -0.651501 -1.305193 -0.524699 5 1 0 -0.634831 -1.302984 -1.622522 6 1 0 -1.709458 -1.326751 -0.225431 7 6 0 0.674193 -3.436895 -0.762786 8 1 0 1.169738 -4.301730 -0.329493 9 1 0 0.710456 -3.349579 -1.847189 10 6 0 -1.352257 2.137905 0.248377 11 1 0 -1.848875 3.002753 -0.183658 12 1 0 -1.387036 2.049815 1.332766 13 6 0 -0.727519 1.234129 -0.507366 14 1 0 -0.720663 1.364581 -1.591389 15 6 0 0.048993 -2.532225 -0.008497 16 1 0 0.040628 -2.661926 1.075606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097951 0.000000 3 H 1.099682 1.762750 0.000000 4 C 1.548161 2.177877 2.160753 0.000000 5 H 2.177879 3.082287 2.513879 1.097952 0.000000 6 H 2.160739 2.515117 3.059320 1.099681 1.762740 7 C 3.597763 3.980040 3.516278 2.521568 2.646935 8 H 4.484268 4.697240 4.333607 3.512015 3.731068 9 H 3.904829 4.530688 3.732989 2.789879 2.459436 10 C 2.521573 2.646921 3.228533 3.597726 3.981794 11 H 3.512018 3.731053 4.141402 4.484241 4.699320 12 H 2.789890 2.459430 3.546585 3.904775 4.532197 13 C 1.504246 2.140944 2.142989 2.540519 2.772924 14 H 2.209228 3.095596 2.556957 2.875814 2.669127 15 C 2.540535 2.771515 2.758648 1.504249 2.140963 16 H 2.875807 2.667561 3.178301 2.209240 3.095620 6 7 8 9 10 6 H 0.000000 7 C 3.228506 0.000000 8 H 4.141389 1.086852 0.000000 9 H 3.546536 1.088517 1.849576 0.000000 10 C 3.515100 6.017254 6.939978 6.225646 0.000000 11 H 4.331950 6.940486 7.904984 7.047669 1.086852 12 H 3.732711 6.224467 7.045731 6.607953 1.088517 13 C 2.757136 4.883493 5.854653 4.987312 1.333513 14 H 3.175976 5.068173 6.105168 4.933238 2.093247 15 C 2.142984 1.333512 2.119022 2.118110 4.882581 16 H 2.556988 2.093244 2.436832 3.076406 5.065848 11 12 13 14 15 11 H 0.000000 12 H 1.849576 0.000000 13 C 2.119023 2.118111 0.000000 14 H 2.436838 3.076408 1.091866 0.000000 15 C 5.853937 4.985605 3.877791 4.275864 0.000000 16 H 6.102832 4.929996 4.274938 4.889293 1.091867 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559573 0.207664 0.492937 2 1 0 0.672088 1.299779 0.481850 3 1 0 0.241801 -0.066319 1.509428 4 6 0 -0.559631 -0.209340 -0.492098 5 1 0 -0.673274 -1.301326 -0.479789 6 1 0 -0.241108 0.063114 -1.508764 7 6 0 -2.998103 -0.203620 0.149875 8 1 0 -3.921533 0.324777 0.371955 9 1 0 -3.035162 -1.290062 0.205906 10 6 0 2.997738 0.205243 -0.150236 11 1 0 3.921622 -0.321932 -0.373333 12 1 0 3.033627 1.291785 -0.205075 13 6 0 1.879472 -0.442158 0.179322 14 1 0 1.892061 -1.533198 0.219878 15 6 0 -1.878998 0.442234 -0.179868 16 1 0 -1.890424 1.533241 -0.221646 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2468821 1.3354675 1.3152465 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4982111089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611709479 A.U. after 13 cycles Convg = 0.1934D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002091 0.000010051 0.000011592 2 1 -0.000016435 -0.000008263 0.000002958 3 1 0.000001999 -0.000000598 0.000019152 4 6 -0.000004839 -0.000009682 -0.000010533 5 1 0.000009071 0.000010148 -0.000001278 6 1 0.000000241 -0.000006858 -0.000006062 7 6 -0.000016904 -0.000011924 -0.000002845 8 1 -0.000005655 -0.000002235 -0.000001321 9 1 0.000002869 0.000002250 -0.000001721 10 6 0.000019553 0.000010846 0.000002209 11 1 0.000003476 0.000000297 0.000000989 12 1 -0.000001388 -0.000001888 0.000002081 13 6 0.000016986 0.000001449 -0.000006503 14 1 -0.000012778 -0.000005467 -0.000001086 15 6 -0.000004403 0.000002864 -0.000007264 16 1 0.000010296 0.000009009 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019553 RMS 0.000008254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013446 RMS 0.000005256 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 1 2 3 4 5 6 7 8 9 Trust test= 1.74D+00 RLast= 9.98D-03 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00211 0.00262 0.00649 0.01705 0.01890 Eigenvalues --- 0.03127 0.03198 0.03202 0.03658 0.04035 Eigenvalues --- 0.04084 0.04859 0.05400 0.09128 0.09337 Eigenvalues --- 0.12841 0.13023 0.14328 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16081 0.21493 0.21954 Eigenvalues --- 0.22011 0.22107 0.27285 0.30860 0.31468 Eigenvalues --- 0.35126 0.35332 0.35426 0.35447 0.36369 Eigenvalues --- 0.36415 0.36648 0.36703 0.36806 0.37397 Eigenvalues --- 0.62904 0.685131000.000001000.000001000.00000 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=-6.16321199D-07. Quartic linear search produced a step of 0.07701. Iteration 1 RMS(Cart)= 0.00307983 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07483 0.00000 0.00000 0.00001 0.00001 2.07484 R2 2.07810 0.00000 0.00000 0.00003 0.00004 2.07813 R3 2.92560 0.00001 0.00000 -0.00013 -0.00013 2.92547 R4 2.84261 0.00000 0.00000 0.00001 0.00001 2.84262 R5 2.07483 0.00000 0.00000 0.00001 0.00001 2.07484 R6 2.07810 0.00000 0.00000 0.00004 0.00004 2.07814 R7 2.84262 0.00000 0.00000 -0.00001 -0.00001 2.84261 R8 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R9 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R10 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 R11 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R12 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R13 2.51997 0.00000 0.00000 -0.00001 -0.00001 2.51996 R14 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R15 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 A1 1.86165 0.00000 0.00000 -0.00009 -0.00009 1.86156 A2 1.91302 0.00000 0.00000 0.00005 0.00004 1.91306 A3 1.91524 0.00000 -0.00001 0.00000 0.00000 1.91524 A4 1.88822 0.00000 0.00000 0.00002 0.00003 1.88825 A5 1.91627 0.00000 0.00000 -0.00011 -0.00011 1.91616 A6 1.96635 0.00000 0.00000 0.00011 0.00011 1.96646 A7 1.91302 0.00000 0.00000 0.00004 0.00004 1.91306 A8 1.88820 0.00000 0.00000 0.00009 0.00009 1.88829 A9 1.96637 0.00000 0.00000 0.00006 0.00006 1.96643 A10 1.86163 0.00000 0.00000 -0.00004 -0.00004 1.86160 A11 1.91526 0.00000 0.00000 -0.00008 -0.00008 1.91518 A12 1.91626 0.00000 0.00000 -0.00007 -0.00007 1.91619 A13 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 A14 2.12715 0.00000 0.00000 -0.00001 -0.00001 2.12714 A15 2.12316 0.00000 0.00000 0.00001 0.00001 2.12317 A16 2.03286 0.00000 0.00000 0.00000 0.00000 2.03287 A17 2.12715 0.00000 0.00000 -0.00001 -0.00001 2.12714 A18 2.12316 0.00000 0.00000 0.00001 0.00001 2.12317 A19 2.18660 0.00000 0.00000 0.00002 0.00002 2.18662 A20 2.01977 0.00001 0.00000 0.00000 0.00000 2.01976 A21 2.07674 0.00000 0.00000 -0.00002 -0.00001 2.07672 A22 2.18659 0.00000 0.00000 0.00005 0.00005 2.18664 A23 2.01978 0.00000 0.00000 -0.00005 -0.00005 2.01973 A24 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 D1 -3.13998 0.00000 0.00018 -0.00324 -0.00306 3.14015 D2 1.11966 0.00000 0.00018 -0.00326 -0.00308 1.11658 D3 -1.00202 0.00000 0.00018 -0.00327 -0.00309 -1.00511 D4 -1.11641 0.00000 0.00019 -0.00331 -0.00312 -1.11953 D5 -3.13995 -0.00001 0.00019 -0.00333 -0.00314 3.14009 D6 1.02155 -0.00001 0.00018 -0.00334 -0.00316 1.01840 D7 1.00529 0.00000 0.00019 -0.00335 -0.00316 1.00212 D8 -1.01826 -0.00001 0.00019 -0.00338 -0.00319 -1.02145 D9 -3.13994 -0.00001 0.00019 -0.00338 -0.00320 3.14005 D10 -0.07183 0.00001 0.00017 0.00394 0.00412 -0.06771 D11 3.08378 0.00001 0.00012 0.00376 0.00388 3.08766 D12 -2.11265 0.00001 0.00018 0.00411 0.00429 -2.10836 D13 1.04296 0.00001 0.00012 0.00393 0.00405 1.04701 D14 2.06484 0.00001 0.00017 0.00408 0.00425 2.06909 D15 -1.06274 0.00001 0.00012 0.00390 0.00401 -1.05873 D16 -2.06491 -0.00001 -0.00018 -0.00390 -0.00408 -2.06899 D17 1.06265 -0.00001 -0.00013 -0.00364 -0.00377 1.05888 D18 0.07179 -0.00001 -0.00018 -0.00387 -0.00404 0.06775 D19 -3.08384 -0.00001 -0.00013 -0.00361 -0.00374 -3.08757 D20 2.11260 -0.00001 -0.00018 -0.00400 -0.00418 2.10842 D21 -1.04303 -0.00001 -0.00013 -0.00374 -0.00387 -1.04690 D22 3.13378 0.00000 0.00004 0.00040 0.00044 3.13422 D23 0.00664 0.00000 -0.00001 0.00014 0.00013 0.00677 D24 -0.01310 0.00000 0.00003 0.00045 0.00048 -0.01262 D25 -3.14023 0.00000 -0.00002 0.00019 0.00016 -3.14007 D26 -3.13382 0.00000 -0.00004 -0.00026 -0.00031 -3.13413 D27 -0.00666 0.00000 0.00001 -0.00007 -0.00006 -0.00672 D28 0.01307 0.00000 -0.00003 -0.00036 -0.00039 0.01268 D29 3.14023 0.00000 0.00002 -0.00017 -0.00014 3.14009 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010665 0.001800 NO RMS Displacement 0.003078 0.001200 NO Predicted change in Energy=-3.422382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027395 0.006927 0.009508 2 1 0 -0.045774 0.004083 1.107309 3 1 0 1.031044 0.029747 -0.288027 4 6 0 -0.651130 -1.305678 -0.523985 5 1 0 -0.634096 -1.302182 -1.621803 6 1 0 -1.709184 -1.329267 -0.225133 7 6 0 0.673983 -3.437489 -0.764584 8 1 0 1.170514 -4.302201 -0.332178 9 1 0 0.707393 -3.350713 -1.849122 10 6 0 -1.351535 2.139667 0.247117 11 1 0 -1.847105 3.004350 -0.186445 12 1 0 -1.386261 2.053626 1.331673 13 6 0 -0.728153 1.233655 -0.507058 14 1 0 -0.721421 1.362044 -1.591336 15 6 0 0.050984 -2.532321 -0.009078 16 1 0 0.045595 -2.661411 1.075121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097958 0.000000 3 H 1.099701 1.762713 0.000000 4 C 1.548093 2.177854 2.160728 0.000000 5 H 2.177850 3.082289 2.515092 1.097955 0.000000 6 H 2.160759 2.513992 3.059366 1.099703 1.762735 7 C 3.599326 3.983271 3.518000 2.521593 2.646778 8 H 4.485568 4.700592 4.334418 3.512027 3.730934 9 H 3.907450 4.534578 3.737551 2.789936 2.459217 10 C 2.521583 2.646820 3.227200 3.599384 3.981696 11 H 3.512021 3.730978 4.140329 4.485603 4.698709 12 H 2.789913 2.459242 3.544415 3.907532 4.533235 13 C 1.504249 2.140951 2.142929 2.540557 2.771637 14 H 2.209234 3.095681 2.558273 2.874181 2.665831 15 C 2.540525 2.772909 2.757268 1.504243 2.140902 16 H 2.874175 2.667254 3.173581 2.209204 3.095624 6 7 8 9 10 6 H 0.000000 7 C 3.227243 0.000000 8 H 4.140346 1.086851 0.000000 9 H 3.544493 1.088517 1.849575 0.000000 10 C 3.519152 6.019213 6.942188 6.227172 0.000000 11 H 4.335983 6.941716 7.906514 7.048176 1.086851 12 H 3.737898 6.228262 7.049967 6.611182 1.088517 13 C 2.758708 4.883840 5.855017 4.987822 1.333507 14 H 3.175742 5.066181 6.103161 4.931333 2.093239 15 C 2.142944 1.333510 2.119014 2.118113 4.884686 16 H 2.558226 2.093247 2.436827 3.076412 5.068324 11 12 13 14 15 11 H 0.000000 12 H 1.849577 0.000000 13 C 2.119011 2.118110 0.000000 14 H 2.436812 3.076406 1.091873 0.000000 15 C 5.855675 4.989408 3.877836 4.273900 0.000000 16 H 6.105302 4.934329 4.274754 4.887381 1.091870 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560194 -0.212366 -0.490084 2 1 0 0.673920 -1.304246 -0.470708 3 1 0 0.242878 0.053528 -1.508884 4 6 0 -0.560146 0.210822 0.490906 5 1 0 -0.672861 1.302823 0.472624 6 1 0 -0.243539 -0.056468 1.509563 7 6 0 -2.998792 0.204095 -0.150491 8 1 0 -3.922387 -0.324661 -0.371025 9 1 0 -3.035737 1.290418 -0.208855 10 6 0 2.999137 -0.202605 0.150107 11 1 0 3.922307 0.327270 0.369730 12 1 0 3.037167 -1.288834 0.209514 13 6 0 1.879192 0.441275 -0.180624 14 1 0 1.889638 1.532167 -0.225697 15 6 0 -1.879626 -0.441201 0.180124 16 1 0 -1.891140 -1.532124 0.224117 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2724741 1.3348913 1.3144975 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4879606270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611710252 A.U. after 13 cycles Convg = 0.1946D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009416 0.000008240 0.000003710 2 1 -0.000002673 -0.000003780 -0.000000278 3 1 -0.000000669 0.000001974 -0.000000543 4 6 0.000001164 -0.000006945 -0.000008794 5 1 0.000006328 0.000004813 -0.000002563 6 1 0.000000585 0.000004513 -0.000011808 7 6 -0.000008116 -0.000002894 -0.000002553 8 1 -0.000002224 0.000000491 -0.000000430 9 1 0.000000060 0.000000968 -0.000001671 10 6 0.000003878 0.000005085 0.000004491 11 1 0.000005881 0.000002835 0.000000972 12 1 -0.000002375 -0.000001543 0.000001041 13 6 0.000000801 -0.000004314 0.000007267 14 1 0.000004507 -0.000001923 0.000003113 15 6 -0.000015480 -0.000003874 0.000008481 16 1 -0.000001082 -0.000003647 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015480 RMS 0.000005008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007927 RMS 0.000002963 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 1 2 3 4 5 6 7 8 9 10 Trust test= 2.26D+00 RLast= 1.68D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00223 0.00267 0.00650 0.01706 0.01898 Eigenvalues --- 0.03121 0.03198 0.03205 0.03672 0.04030 Eigenvalues --- 0.04089 0.04811 0.05402 0.09043 0.09340 Eigenvalues --- 0.12843 0.13029 0.14459 0.15992 0.16000 Eigenvalues --- 0.16000 0.16012 0.16036 0.21379 0.21958 Eigenvalues --- 0.22023 0.22112 0.27165 0.30876 0.31474 Eigenvalues --- 0.35071 0.35333 0.35426 0.35456 0.36369 Eigenvalues --- 0.36413 0.36648 0.36699 0.36806 0.37401 Eigenvalues --- 0.62907 0.682101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.59440065D-08. Quartic linear search produced a step of -0.01487. Iteration 1 RMS(Cart)= 0.00111171 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R2 2.07813 0.00000 0.00000 0.00001 0.00001 2.07814 R3 2.92547 0.00001 0.00000 -0.00001 -0.00001 2.92546 R4 2.84262 -0.00001 0.00000 -0.00002 -0.00002 2.84260 R5 2.07484 0.00000 0.00000 0.00001 0.00001 2.07484 R6 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 R7 2.84261 0.00000 0.00000 0.00000 0.00000 2.84261 R8 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R9 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R10 2.51997 0.00000 0.00000 0.00000 0.00000 2.51996 R11 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R12 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R13 2.51996 0.00000 0.00000 0.00000 0.00000 2.51997 R14 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R15 2.06334 0.00000 0.00000 0.00001 0.00001 2.06334 A1 1.86156 0.00000 0.00000 0.00001 0.00001 1.86157 A2 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A3 1.91524 0.00000 0.00000 -0.00004 -0.00004 1.91520 A4 1.88825 0.00000 0.00000 0.00004 0.00004 1.88828 A5 1.91616 0.00000 0.00000 -0.00001 0.00000 1.91615 A6 1.96646 0.00000 0.00000 0.00000 0.00000 1.96646 A7 1.91306 0.00000 0.00000 0.00001 0.00001 1.91307 A8 1.88829 0.00000 0.00000 -0.00001 -0.00001 1.88827 A9 1.96643 0.00000 0.00000 0.00004 0.00004 1.96647 A10 1.86160 0.00000 0.00000 -0.00003 -0.00003 1.86156 A11 1.91518 0.00000 0.00000 0.00005 0.00005 1.91523 A12 1.91619 0.00000 0.00000 -0.00005 -0.00005 1.91613 A13 2.03287 0.00000 0.00000 0.00001 0.00001 2.03287 A14 2.12714 0.00000 0.00000 -0.00001 -0.00001 2.12713 A15 2.12317 0.00000 0.00000 0.00000 0.00000 2.12318 A16 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 A17 2.12714 0.00000 0.00000 -0.00001 -0.00001 2.12713 A18 2.12317 0.00000 0.00000 0.00001 0.00001 2.12318 A19 2.18662 0.00000 0.00000 0.00002 0.00002 2.18664 A20 2.01976 0.00000 0.00000 -0.00002 -0.00002 2.01974 A21 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A22 2.18664 0.00000 0.00000 -0.00001 -0.00001 2.18663 A23 2.01973 0.00001 0.00000 0.00003 0.00003 2.01976 A24 2.07673 0.00000 0.00000 -0.00002 -0.00002 2.07672 D1 3.14015 0.00000 0.00005 0.00130 0.00135 3.14150 D2 1.11658 0.00000 0.00005 0.00135 0.00139 1.11797 D3 -1.00511 0.00000 0.00005 0.00140 0.00144 -1.00367 D4 -1.11953 0.00000 0.00005 0.00134 0.00138 -1.11814 D5 3.14009 0.00001 0.00005 0.00138 0.00143 3.14151 D6 1.01840 0.00001 0.00005 0.00143 0.00148 1.01987 D7 1.00212 0.00000 0.00005 0.00136 0.00140 1.00353 D8 -1.02145 0.00001 0.00005 0.00140 0.00145 -1.02000 D9 3.14005 0.00001 0.00005 0.00145 0.00150 3.14154 D10 -0.06771 0.00000 -0.00006 0.00099 0.00093 -0.06678 D11 3.08766 0.00000 -0.00006 0.00095 0.00090 3.08855 D12 -2.10836 0.00000 -0.00006 0.00101 0.00095 -2.10742 D13 1.04701 0.00000 -0.00006 0.00097 0.00091 1.04791 D14 2.06909 0.00000 -0.00006 0.00097 0.00090 2.06999 D15 -1.05873 0.00000 -0.00006 0.00092 0.00087 -1.05786 D16 -2.06899 0.00000 0.00006 -0.00107 -0.00101 -2.07000 D17 1.05888 0.00000 0.00006 -0.00112 -0.00107 1.05781 D18 0.06775 0.00000 0.00006 -0.00100 -0.00094 0.06680 D19 -3.08757 0.00000 0.00006 -0.00105 -0.00100 -3.08857 D20 2.10842 0.00000 0.00006 -0.00105 -0.00098 2.10743 D21 -1.04690 0.00000 0.00006 -0.00110 -0.00104 -1.04794 D22 3.13422 0.00000 -0.00001 -0.00007 -0.00008 3.13415 D23 0.00677 0.00000 0.00000 -0.00002 -0.00002 0.00675 D24 -0.01262 0.00000 -0.00001 0.00005 0.00005 -0.01257 D25 -3.14007 0.00000 0.00000 0.00010 0.00010 -3.13997 D26 -3.13413 0.00000 0.00000 -0.00009 -0.00009 -3.13422 D27 -0.00672 0.00000 0.00000 -0.00005 -0.00005 -0.00677 D28 0.01268 0.00000 0.00001 -0.00015 -0.00015 0.01254 D29 3.14009 0.00000 0.00000 -0.00011 -0.00011 3.13998 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003757 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-3.715255D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027294 0.007128 0.008984 2 1 0 -0.045466 0.003826 1.106786 3 1 0 1.031080 0.030600 -0.288753 4 6 0 -0.650538 -1.305533 -0.524932 5 1 0 -0.632456 -1.302189 -1.622737 6 1 0 -1.708888 -1.329030 -0.227121 7 6 0 0.673714 -3.438046 -0.763947 8 1 0 1.169845 -4.302665 -0.330898 9 1 0 0.707419 -3.351927 -1.848529 10 6 0 -1.351541 2.139660 0.247884 11 1 0 -1.847590 3.004304 -0.185210 12 1 0 -1.385333 2.053554 1.332464 13 6 0 -0.728740 1.233742 -0.506887 14 1 0 -0.723035 1.362143 -1.591168 15 6 0 0.050945 -2.532156 -0.009119 16 1 0 0.045336 -2.660573 1.075162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097958 0.000000 3 H 1.099705 1.762724 0.000000 4 C 1.548089 2.177852 2.160757 0.000000 5 H 2.177854 3.082293 2.514596 1.097959 0.000000 6 H 2.160746 2.514515 3.059381 1.099703 1.762716 7 C 3.599730 3.982881 3.519236 2.521584 2.646788 8 H 4.485864 4.699977 4.335691 3.512015 3.730951 9 H 3.908121 4.534512 3.738869 2.789925 2.459202 10 C 2.521586 2.646759 3.226917 3.599723 3.982792 11 H 3.512016 3.730922 4.140094 4.485871 4.699885 12 H 2.789934 2.459179 3.543972 3.908108 4.534430 13 C 1.504238 2.140911 2.142919 2.540543 2.772244 14 H 2.209210 3.095656 2.558557 2.873780 2.666059 15 C 2.540553 2.772317 2.758002 1.504242 2.140939 16 H 2.873785 2.666133 3.174014 2.209225 3.095686 6 7 8 9 10 6 H 0.000000 7 C 3.226906 0.000000 8 H 4.140094 1.086851 0.000000 9 H 3.543954 1.088518 1.849580 0.000000 10 C 3.519252 6.019657 6.942329 6.228306 0.000000 11 H 4.335756 6.942319 7.906829 7.049566 1.086851 12 H 3.738833 6.228345 7.049626 6.611925 1.088517 13 C 2.758035 4.884522 5.855544 4.989079 1.333510 14 H 3.174105 5.067250 6.104206 4.933041 2.093243 15 C 2.142906 1.333508 2.119005 2.118115 4.884555 16 H 2.558564 2.093238 2.436800 3.076409 5.067336 11 12 13 14 15 11 H 0.000000 12 H 1.849579 0.000000 13 C 2.119008 2.118117 0.000000 14 H 2.436809 3.076412 1.091872 0.000000 15 C 5.855581 4.989136 3.877843 4.274048 0.000000 16 H 6.104305 4.933154 4.274080 4.886917 1.091874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560306 -0.212348 -0.490017 2 1 0 0.673581 -1.304254 -0.469477 3 1 0 0.243607 0.052653 -1.509246 4 6 0 -0.560302 0.212292 0.490033 5 1 0 -0.673512 1.304207 0.469566 6 1 0 -0.243626 -0.052787 1.509246 7 6 0 -2.999197 0.203127 -0.150349 8 1 0 -3.922497 -0.326534 -0.369943 9 1 0 -3.036901 1.289354 -0.210023 10 6 0 2.999207 -0.203068 0.150354 11 1 0 3.922502 0.326637 0.369861 12 1 0 3.036948 -1.289288 0.210106 13 6 0 1.879435 0.441013 -0.180585 14 1 0 1.890148 1.531892 -0.225904 15 6 0 -1.879456 -0.441013 0.180567 16 1 0 -1.890211 -1.531897 0.225799 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2782377 1.3347624 1.3143287 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4856695998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.611710393 A.U. after 7 cycles Convg = 0.6116D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003862 0.000000158 0.000005127 2 1 -0.000001301 -0.000003386 0.000000972 3 1 -0.000000222 -0.000003049 0.000003870 4 6 -0.000006676 -0.000002568 -0.000001277 5 1 0.000004025 0.000000898 0.000000268 6 1 -0.000002060 0.000004341 -0.000004470 7 6 0.000000772 -0.000000752 -0.000003252 8 1 -0.000006374 -0.000003371 -0.000001532 9 1 -0.000000197 0.000000150 -0.000000445 10 6 0.000001236 -0.000000122 0.000001836 11 1 0.000004827 0.000001910 0.000001292 12 1 0.000000664 -0.000000166 0.000000695 13 6 0.000001888 0.000002432 -0.000000521 14 1 0.000007931 0.000003897 0.000002273 15 6 0.000000755 0.000001927 -0.000001296 16 1 -0.000009130 -0.000002299 -0.000003540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009130 RMS 0.000003207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003181 RMS 0.000001116 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 1 2 3 4 5 6 7 8 9 10 11 Trust test= 3.82D+00 RLast= 5.42D-03 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00228 0.00274 0.00650 0.01711 0.01898 Eigenvalues --- 0.03125 0.03198 0.03222 0.03673 0.04079 Eigenvalues --- 0.04094 0.04830 0.05406 0.08991 0.09343 Eigenvalues --- 0.12863 0.13046 0.14650 0.15950 0.16000 Eigenvalues --- 0.16000 0.16016 0.16038 0.21336 0.21957 Eigenvalues --- 0.22043 0.22124 0.27060 0.30907 0.31501 Eigenvalues --- 0.35048 0.35341 0.35430 0.35464 0.36374 Eigenvalues --- 0.36408 0.36649 0.36692 0.36807 0.37402 Eigenvalues --- 0.62925 0.680281000.000001000.000001000.00000 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= 0.00000000D+00. Quartic linear search produced a step of -0.01111. Iteration 1 RMS(Cart)= 0.00018194 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R2 2.07814 0.00000 0.00000 -0.00001 -0.00001 2.07814 R3 2.92546 0.00000 0.00000 0.00002 0.00002 2.92548 R4 2.84260 0.00000 0.00000 0.00001 0.00001 2.84261 R5 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 R6 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 R7 2.84261 0.00000 0.00000 0.00000 0.00000 2.84261 R8 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R9 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R10 2.51996 0.00000 0.00000 0.00000 0.00000 2.51997 R11 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R12 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R13 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 R14 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R15 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 A1 1.86157 0.00000 0.00000 0.00001 0.00001 1.86158 A2 1.91306 0.00000 0.00000 -0.00001 -0.00001 1.91306 A3 1.91520 0.00000 0.00000 0.00002 0.00002 1.91521 A4 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88827 A5 1.91615 0.00000 0.00000 0.00001 0.00001 1.91616 A6 1.96646 0.00000 0.00000 -0.00001 -0.00001 1.96645 A7 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A8 1.88827 0.00000 0.00000 0.00000 0.00000 1.88827 A9 1.96647 0.00000 0.00000 -0.00002 -0.00002 1.96645 A10 1.86156 0.00000 0.00000 0.00002 0.00002 1.86158 A11 1.91523 0.00000 0.00000 -0.00002 -0.00002 1.91521 A12 1.91613 0.00000 0.00000 0.00003 0.00003 1.91617 A13 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 A14 2.12713 0.00000 0.00000 0.00000 0.00000 2.12713 A15 2.12318 0.00000 0.00000 0.00000 0.00000 2.12318 A16 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 A17 2.12713 0.00000 0.00000 0.00000 0.00000 2.12713 A18 2.12318 0.00000 0.00000 0.00000 0.00000 2.12318 A19 2.18664 0.00000 0.00000 0.00000 0.00000 2.18663 A20 2.01974 0.00000 0.00000 0.00000 0.00001 2.01975 A21 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A22 2.18663 0.00000 0.00000 0.00000 0.00000 2.18664 A23 2.01976 0.00000 0.00000 -0.00001 -0.00001 2.01975 A24 2.07672 0.00000 0.00000 0.00001 0.00001 2.07672 D1 3.14150 0.00000 -0.00001 0.00024 0.00023 -3.14146 D2 1.11797 0.00000 -0.00002 0.00023 0.00022 1.11818 D3 -1.00367 0.00000 -0.00002 0.00020 0.00019 -1.00349 D4 -1.11814 0.00000 -0.00002 0.00024 0.00023 -1.11792 D5 3.14151 0.00000 -0.00002 0.00023 0.00021 -3.14146 D6 1.01987 0.00000 -0.00002 0.00020 0.00018 1.02005 D7 1.00353 0.00000 -0.00002 0.00023 0.00022 1.00375 D8 -1.02000 0.00000 -0.00002 0.00022 0.00020 -1.01980 D9 3.14154 0.00000 -0.00002 0.00019 0.00017 -3.14147 D10 -0.06678 0.00000 -0.00001 -0.00022 -0.00023 -0.06701 D11 3.08855 0.00000 -0.00001 -0.00019 -0.00020 3.08835 D12 -2.10742 0.00000 -0.00001 -0.00024 -0.00025 -2.10767 D13 1.04791 0.00000 -0.00001 -0.00021 -0.00022 1.04769 D14 2.06999 0.00000 -0.00001 -0.00022 -0.00023 2.06976 D15 -1.05786 0.00000 -0.00001 -0.00020 -0.00021 -1.05807 D16 -2.07000 0.00000 0.00001 0.00022 0.00023 -2.06976 D17 1.05781 0.00000 0.00001 0.00026 0.00027 1.05808 D18 0.06680 0.00000 0.00001 0.00019 0.00020 0.06700 D19 -3.08857 0.00000 0.00001 0.00022 0.00023 -3.08834 D20 2.10743 0.00000 0.00001 0.00021 0.00022 2.10766 D21 -1.04794 0.00000 0.00001 0.00025 0.00026 -1.04768 D22 3.13415 0.00000 0.00000 0.00004 0.00004 3.13419 D23 0.00675 0.00000 0.00000 0.00001 0.00001 0.00676 D24 -0.01257 0.00000 0.00000 -0.00001 -0.00001 -0.01258 D25 -3.13997 0.00000 0.00000 -0.00004 -0.00004 -3.14002 D26 -3.13422 0.00000 0.00000 0.00005 0.00005 -3.13417 D27 -0.00677 0.00000 0.00000 0.00002 0.00002 -0.00675 D28 0.01254 0.00000 0.00000 0.00005 0.00005 0.01259 D29 3.13998 0.00000 0.00000 0.00002 0.00003 3.14000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.647251D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0885 -DE/DX = 0.0 ! ! R10 R(7,15) 1.3335 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3335 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0919 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6603 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6105 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.7326 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1907 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.7876 -DE/DX = 0.0 ! ! A6 A(4,1,13) 112.6698 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6106 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.19 -DE/DX = 0.0 ! ! A9 A(1,4,15) 112.6702 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6597 -DE/DX = 0.0 ! ! A11 A(5,4,15) 109.7344 -DE/DX = 0.0 ! ! A12 A(6,4,15) 109.7864 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.475 -DE/DX = 0.0 ! ! A14 A(8,7,15) 121.8753 -DE/DX = 0.0 ! ! A15 A(9,7,15) 121.6491 -DE/DX = 0.0 ! ! A16 A(11,10,12) 116.4749 -DE/DX = 0.0 ! ! A17 A(11,10,13) 121.8754 -DE/DX = 0.0 ! ! A18 A(12,10,13) 121.6491 -DE/DX = 0.0 ! ! A19 A(1,13,10) 125.2851 -DE/DX = 0.0 ! ! A20 A(1,13,14) 115.7228 -DE/DX = 0.0 ! ! A21 A(10,13,14) 118.9875 -DE/DX = 0.0 ! ! A22 A(4,15,7) 125.2847 -DE/DX = 0.0 ! ! A23 A(4,15,16) 115.7236 -DE/DX = 0.0 ! ! A24 A(7,15,16) 118.9871 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0055 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 64.0549 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) -57.5062 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -64.0649 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -180.0044 -DE/DX = 0.0 ! ! D6 D(3,1,4,15) 58.4344 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) 57.4979 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) -58.4417 -DE/DX = 0.0 ! ! D9 D(13,1,4,15) -180.0028 -DE/DX = 0.0 ! ! D10 D(2,1,13,10) -3.8262 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 176.961 -DE/DX = 0.0 ! ! D12 D(3,1,13,10) -120.7461 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) 60.0411 -DE/DX = 0.0 ! ! D14 D(4,1,13,10) 118.6018 -DE/DX = 0.0 ! ! D15 D(4,1,13,14) -60.611 -DE/DX = 0.0 ! ! D16 D(1,4,15,7) -118.6022 -DE/DX = 0.0 ! ! D17 D(1,4,15,16) 60.6082 -DE/DX = 0.0 ! ! D18 D(5,4,15,7) 3.8275 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) -176.9621 -DE/DX = 0.0 ! ! D20 D(6,4,15,7) 120.7471 -DE/DX = 0.0 ! ! D21 D(6,4,15,16) -60.0425 -DE/DX = 0.0 ! ! D22 D(8,7,15,4) 179.5735 -DE/DX = 0.0 ! ! D23 D(8,7,15,16) 0.3867 -DE/DX = 0.0 ! ! D24 D(9,7,15,4) -0.7204 -DE/DX = 0.0 ! ! D25 D(9,7,15,16) -179.9072 -DE/DX = 0.0 ! ! D26 D(11,10,13,1) -179.5773 -DE/DX = 0.0 ! ! D27 D(11,10,13,14) -0.3881 -DE/DX = 0.0 ! ! D28 D(12,10,13,1) 0.7183 -DE/DX = 0.0 ! ! D29 D(12,10,13,14) 179.9075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027294 0.007128 0.008984 2 1 0 -0.045466 0.003826 1.106786 3 1 0 1.031080 0.030600 -0.288753 4 6 0 -0.650538 -1.305533 -0.524932 5 1 0 -0.632456 -1.302189 -1.622737 6 1 0 -1.708888 -1.329030 -0.227121 7 6 0 0.673714 -3.438046 -0.763947 8 1 0 1.169845 -4.302665 -0.330898 9 1 0 0.707419 -3.351927 -1.848529 10 6 0 -1.351541 2.139660 0.247884 11 1 0 -1.847590 3.004304 -0.185210 12 1 0 -1.385333 2.053554 1.332464 13 6 0 -0.728740 1.233742 -0.506887 14 1 0 -0.723035 1.362143 -1.591168 15 6 0 0.050945 -2.532156 -0.009119 16 1 0 0.045336 -2.660573 1.075162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097958 0.000000 3 H 1.099705 1.762724 0.000000 4 C 1.548089 2.177852 2.160757 0.000000 5 H 2.177854 3.082293 2.514596 1.097959 0.000000 6 H 2.160746 2.514515 3.059381 1.099703 1.762716 7 C 3.599730 3.982881 3.519236 2.521584 2.646788 8 H 4.485864 4.699977 4.335691 3.512015 3.730951 9 H 3.908121 4.534512 3.738869 2.789925 2.459202 10 C 2.521586 2.646759 3.226917 3.599723 3.982792 11 H 3.512016 3.730922 4.140094 4.485871 4.699885 12 H 2.789934 2.459179 3.543972 3.908108 4.534430 13 C 1.504238 2.140911 2.142919 2.540543 2.772244 14 H 2.209210 3.095656 2.558557 2.873780 2.666059 15 C 2.540553 2.772317 2.758002 1.504242 2.140939 16 H 2.873785 2.666133 3.174014 2.209225 3.095686 6 7 8 9 10 6 H 0.000000 7 C 3.226906 0.000000 8 H 4.140094 1.086851 0.000000 9 H 3.543954 1.088518 1.849580 0.000000 10 C 3.519252 6.019657 6.942329 6.228306 0.000000 11 H 4.335756 6.942319 7.906829 7.049566 1.086851 12 H 3.738833 6.228345 7.049626 6.611925 1.088517 13 C 2.758035 4.884522 5.855544 4.989079 1.333510 14 H 3.174105 5.067250 6.104206 4.933041 2.093243 15 C 2.142906 1.333508 2.119005 2.118115 4.884555 16 H 2.558564 2.093238 2.436800 3.076409 5.067336 11 12 13 14 15 11 H 0.000000 12 H 1.849579 0.000000 13 C 2.119008 2.118117 0.000000 14 H 2.436809 3.076412 1.091872 0.000000 15 C 5.855581 4.989136 3.877843 4.274048 0.000000 16 H 6.104305 4.933154 4.274080 4.886917 1.091874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560306 -0.212348 -0.490017 2 1 0 0.673581 -1.304254 -0.469477 3 1 0 0.243607 0.052653 -1.509246 4 6 0 -0.560302 0.212292 0.490033 5 1 0 -0.673512 1.304207 0.469566 6 1 0 -0.243626 -0.052787 1.509246 7 6 0 -2.999197 0.203127 -0.150349 8 1 0 -3.922497 -0.326534 -0.369943 9 1 0 -3.036901 1.289354 -0.210023 10 6 0 2.999207 -0.203068 0.150354 11 1 0 3.922502 0.326637 0.369861 12 1 0 3.036948 -1.289288 0.210106 13 6 0 1.879435 0.441013 -0.180585 14 1 0 1.890148 1.531892 -0.225904 15 6 0 -1.879456 -0.441013 0.180567 16 1 0 -1.890211 -1.531897 0.225799 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2782377 1.3347624 1.3143287 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63049 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39952 -0.38018 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02739 0.10998 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14702 0.15083 0.15796 0.18784 0.18826 Alpha virt. eigenvalues -- 0.19140 0.20592 0.24365 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53185 0.54844 0.58049 0.60558 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66975 0.67849 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84897 Alpha virt. eigenvalues -- 0.86693 0.87551 0.90044 0.90132 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95926 0.96571 0.99381 1.10444 Alpha virt. eigenvalues -- 1.17501 1.18917 1.30455 1.30956 1.33666 Alpha virt. eigenvalues -- 1.37831 1.47343 1.48767 1.60935 1.62172 Alpha virt. eigenvalues -- 1.67714 1.71127 1.75448 1.85538 1.90209 Alpha virt. eigenvalues -- 1.91169 1.94124 1.98933 1.99917 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13628 2.20150 2.23353 2.25380 Alpha virt. eigenvalues -- 2.34887 2.35742 2.41826 2.46355 2.51945 Alpha virt. eigenvalues -- 2.59877 2.61718 2.78461 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93623 4.10563 4.12831 4.18610 4.32150 Alpha virt. eigenvalues -- 4.39381 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054550 0.367803 0.363109 0.351920 -0.038449 -0.044004 2 H 0.367803 0.597697 -0.035489 -0.038446 0.005350 -0.004591 3 H 0.363109 -0.035489 0.596249 -0.044005 -0.004590 0.006300 4 C 0.351920 -0.038446 -0.044005 5.054553 0.367805 0.363108 5 H -0.038449 0.005350 -0.004590 0.367805 0.597694 -0.035490 6 H -0.044004 -0.004591 0.006300 0.363108 -0.035490 0.596253 7 C -0.001594 0.000083 0.001650 -0.032337 -0.006774 0.000813 8 H -0.000103 0.000005 -0.000051 0.004903 0.000054 -0.000207 9 H 0.000191 0.000020 0.000066 -0.012414 0.007094 0.000154 10 C -0.032337 -0.006774 0.000813 -0.001593 0.000083 0.001650 11 H 0.004903 0.000054 -0.000207 -0.000103 0.000005 -0.000051 12 H -0.012414 0.007094 0.000154 0.000191 0.000020 0.000066 13 C 0.388357 -0.037950 -0.032385 -0.041036 -0.002066 0.000503 14 H -0.056904 0.005400 -0.001949 -0.002108 0.004043 -0.000168 15 C -0.041035 -0.002066 0.000503 0.388352 -0.037948 -0.032386 16 H -0.002107 0.004042 -0.000168 -0.056902 0.005400 -0.001949 7 8 9 10 11 12 1 C -0.001594 -0.000103 0.000191 -0.032337 0.004903 -0.012414 2 H 0.000083 0.000005 0.000020 -0.006774 0.000054 0.007094 3 H 0.001650 -0.000051 0.000066 0.000813 -0.000207 0.000154 4 C -0.032337 0.004903 -0.012414 -0.001593 -0.000103 0.000191 5 H -0.006774 0.000054 0.007094 0.000083 0.000005 0.000020 6 H 0.000813 -0.000207 0.000154 0.001650 -0.000051 0.000066 7 C 5.007057 0.365379 0.368713 -0.000001 0.000000 0.000000 8 H 0.365379 0.568435 -0.043777 0.000000 0.000000 0.000000 9 H 0.368713 -0.043777 0.574901 0.000000 0.000000 0.000000 10 C -0.000001 0.000000 0.000000 5.007059 0.365379 0.368713 11 H 0.000000 0.000000 0.000000 0.365379 0.568434 -0.043777 12 H 0.000000 0.000000 0.000000 0.368713 -0.043777 0.574901 13 C -0.000045 0.000002 -0.000008 0.684989 -0.024700 -0.035265 14 H 0.000000 0.000000 0.000000 -0.047487 -0.008198 0.006120 15 C 0.684991 -0.024701 -0.035266 -0.000045 0.000002 -0.000008 16 H -0.047488 -0.008198 0.006120 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.388357 -0.056904 -0.041035 -0.002107 2 H -0.037950 0.005400 -0.002066 0.004042 3 H -0.032385 -0.001949 0.000503 -0.000168 4 C -0.041036 -0.002108 0.388352 -0.056902 5 H -0.002066 0.004043 -0.037948 0.005400 6 H 0.000503 -0.000168 -0.032386 -0.001949 7 C -0.000045 0.000000 0.684991 -0.047488 8 H 0.000002 0.000000 -0.024701 -0.008198 9 H -0.000008 0.000000 -0.035266 0.006120 10 C 0.684989 -0.047487 -0.000045 0.000000 11 H -0.024700 -0.008198 0.000002 0.000000 12 H -0.035265 0.006120 -0.000008 0.000000 13 C 4.770384 0.367100 0.003959 0.000030 14 H 0.367100 0.610143 0.000030 0.000006 15 C 0.003959 0.000030 4.770385 0.367100 16 H 0.000030 0.000006 0.367100 0.610143 Mulliken atomic charges: 1 1 C -0.301886 2 H 0.137768 3 H 0.150000 4 C -0.301887 5 H 0.137768 6 H 0.149999 7 C -0.340448 8 H 0.138258 9 H 0.134206 10 C -0.340449 11 H 0.138259 12 H 0.134206 13 C -0.041869 14 H 0.123972 15 C -0.041869 16 H 0.123972 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014118 2 H 0.000000 3 H 0.000000 4 C -0.014119 5 H 0.000000 6 H 0.000000 7 C -0.067985 8 H 0.000000 9 H 0.000000 10 C -0.067984 11 H 0.000000 12 H 0.000000 13 C 0.082103 14 H 0.000000 15 C 0.082103 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.2772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3812 YY= -35.8023 ZZ= -40.5343 XY= 0.1564 XZ= 1.1421 YZ= -0.4391 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1419 YY= 2.4370 ZZ= -2.2951 XY= 0.1564 XZ= 1.1421 YZ= -0.4391 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.0001 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0006 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.0001 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5076 YYYY= -100.4580 ZZZZ= -83.7378 XXXY= 8.2892 XXXZ= 27.2951 YYYX= -1.1992 YYYZ= -0.9557 ZZZX= -0.3410 ZZZY= -0.8996 XXYY= -187.1144 XXZZ= -215.9108 YYZZ= -33.4079 XXYZ= -0.2070 YYXZ= 0.4430 ZZXY= 0.0972 N-N= 2.114856695998D+02 E-N=-9.649378974069D+02 KE= 2.322230365583D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 C,4,B6,1,A5,2,D4,0 H,7,B7,4,A6,1,D5,0 H,7,B8,4,A7,1,D6,0 C,1,B9,4,A8,7,D7,0 H,10,B10,1,A9,4,D8,0 H,10,B11,1,A10,4,D9,0 C,10,B12,1,A11,4,D10,0 H,13,B13,10,A12,1,D11,0 C,7,B14,4,A13,1,D12,0 H,15,B15,7,A14,4,D13,0 Variables: B1=1.09795754 B2=1.09970542 B3=1.54808902 B4=1.09795896 B5=1.09970311 B6=2.52158358 B7=1.08685052 B8=1.0885177 B9=2.52158614 B10=1.08685091 B11=1.0885174 B12=1.33350954 B13=1.09187238 B14=1.33350767 B15=1.09187405 A1=106.6603059 A2=109.61053698 A3=109.61064242 A4=108.18998012 A5=122.57182715 A6=151.01468575 A7=92.51020903 A8=122.57120961 A9=151.01443597 A10=92.5105637 A11=29.14041147 A12=118.98750848 A13=29.14072493 A14=118.98709963 D1=116.90729614 D2=179.99449745 D3=64.05491357 D4=-84.23327268 D5=73.26728449 D6=-106.59913585 D7=179.99695744 D8=-73.27411756 D9=106.59723055 D10=-74.01479501 D11=179.1892311 D12=74.0147124 D13=-179.18677649 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|14-Feb-2011|0||# opt rb 3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.0272936 333,0.0071280897,0.0089837712|H,-0.0454658372,0.0038256541,1.106785950 2|H,1.0310796609,0.0305995758,-0.2887528251|C,-0.650538247,-1.30553307 42,-0.5249323562|H,-0.632456402,-1.3021894097,-1.6227373252|H,-1.70888 76206,-1.3290301366,-0.2271212897|C,0.6737139853,-3.4380461202,-0.7639 468013|H,1.1698452712,-4.3026652826,-0.3308977291|H,0.7074192333,-3.35 19268641,-1.8485288501|C,-1.3515410148,2.1396599993,0.2478837641|H,-1. 8475899354,3.0043044065,-0.1852102295|H,-1.385333148,2.0535540571,1.33 24638626|C,-0.7287403663,1.2337416472,-0.5068870591|H,-0.7230347857,1. 3621432181,-1.5911682884|C,0.0509453807,-2.532155658,-0.0091193735|H,0 .0453360003,-2.660572814,1.0751621955||Version=IA32W-G03RevE.01|State= 1-A|HF=-234.6117104|RMSD=6.116e-009|RMSF=3.207e-006|Thermal=0.|Dipole= 0.0000099,0.0000113,0.0000095|PG=C01 [X(C6H10)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 19 minutes 26.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 13:55:42 2011.