Entering Link 1 = C:\G03W\l1.exe PID= 924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\rks08\mod3\freak3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65966 0.91651 0.48213 H -0.51532 0.48304 1.46474 H -1.00991 1.93652 0.6157 C 0.70278 0.95815 -0.26256 H 0.53593 1.3258 -1.27198 H 1.36265 1.65966 0.23573 C -1.69698 0.13549 -0.28718 H -1.81998 -0.89053 0.01721 C -2.43466 0.61811 -1.26494 H -3.16109 0.01586 -1.77666 H -2.34025 1.63608 -1.59566 C 1.35238 -0.40215 -0.31705 H 0.77251 -1.17418 -0.78988 C 2.53773 -0.68352 0.18129 H 2.95437 -1.67128 0.12559 H 3.14295 0.06135 0.66512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 estimate D2E/DX2 ! ! R2 R(1,3) 1.0867 estimate D2E/DX2 ! ! R3 R(1,4) 1.5532 estimate D2E/DX2 ! ! R4 R(1,7) 1.5093 estimate D2E/DX2 ! ! R5 R(4,5) 1.0872 estimate D2E/DX2 ! ! R6 R(4,6) 1.0844 estimate D2E/DX2 ! ! R7 R(4,12) 1.5084 estimate D2E/DX2 ! ! R8 R(7,8) 1.0773 estimate D2E/DX2 ! ! R9 R(7,9) 1.3165 estimate D2E/DX2 ! ! R10 R(9,10) 1.0734 estimate D2E/DX2 ! ! R11 R(9,11) 1.0745 estimate D2E/DX2 ! ! R12 R(12,13) 1.0751 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0735 estimate D2E/DX2 ! ! R15 R(14,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.8748 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.1859 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.2888 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.45 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.0784 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.8617 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.6386 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3182 estimate D2E/DX2 ! ! A9 A(1,4,12) 111.7704 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.5347 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.7256 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.7514 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.2977 estimate D2E/DX2 ! ! A14 A(1,7,9) 125.0292 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6723 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.842 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.7815 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.3763 estimate D2E/DX2 ! ! A19 A(4,12,13) 115.5431 estimate D2E/DX2 ! ! A20 A(4,12,14) 124.5352 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9153 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.7743 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.9629 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2628 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 175.884 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -67.0403 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 54.6686 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -66.8135 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 50.2621 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 171.9711 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 53.5264 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 170.602 estimate D2E/DX2 ! ! D9 D(7,1,4,12) -67.689 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -24.7402 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 154.9346 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -143.0423 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 36.6325 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 96.9852 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -83.34 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 58.209 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -120.8598 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -62.3745 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 118.5567 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 179.668 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 0.5992 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -179.8303 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 0.3271 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -0.1687 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 179.9887 estimate D2E/DX2 ! ! D26 D(4,12,14,15) 179.4202 estimate D2E/DX2 ! ! D27 D(4,12,14,16) -0.6561 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.3895 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.6868 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659661 0.916511 0.482129 2 1 0 -0.515322 0.483043 1.464735 3 1 0 -1.009906 1.936516 0.615702 4 6 0 0.702782 0.958153 -0.262561 5 1 0 0.535926 1.325799 -1.271979 6 1 0 1.362652 1.659661 0.235725 7 6 0 -1.696977 0.135491 -0.287176 8 1 0 -1.819983 -0.890528 0.017215 9 6 0 -2.434656 0.618111 -1.264936 10 1 0 -3.161090 0.015856 -1.776655 11 1 0 -2.340249 1.636085 -1.595661 12 6 0 1.352383 -0.402147 -0.317049 13 1 0 0.772509 -1.174177 -0.789876 14 6 0 2.537731 -0.683521 0.181285 15 1 0 2.954373 -1.671277 0.125590 16 1 0 3.142951 0.061350 0.665115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083625 0.000000 3 H 1.086703 1.754438 0.000000 4 C 1.553238 2.166347 2.159130 0.000000 5 H 2.161907 3.050404 2.515136 1.087166 0.000000 6 H 2.168579 2.534104 2.418690 1.084357 1.751602 7 C 1.509254 2.141563 2.128602 2.536971 2.715240 8 H 2.197244 2.384146 3.001098 3.140102 3.482016 9 C 2.508363 3.339639 2.702758 3.311178 3.053724 10 H 3.488615 4.210103 3.746986 4.255574 3.954564 11 H 2.767557 3.745115 2.598114 3.390691 2.910916 12 C 2.534929 2.728853 3.452503 1.508432 2.136420 13 H 2.835504 3.080285 3.850852 2.197670 2.557005 14 C 3.588025 3.511303 4.431596 2.501825 3.186937 15 H 4.459261 4.298045 5.382554 3.483422 4.096895 16 H 3.901877 3.768312 4.556853 2.760301 3.485361 6 7 8 9 10 6 H 0.000000 7 C 3.458012 0.000000 8 H 4.084162 1.077264 0.000000 9 C 4.213829 1.316475 2.073095 0.000000 10 H 5.216897 2.092006 2.416209 1.073441 0.000000 11 H 4.131102 2.092299 3.042337 1.074505 1.825289 12 C 2.134647 3.096537 3.227097 4.034982 4.761997 13 H 3.070955 2.840123 2.729994 3.704576 4.226478 14 C 2.621884 4.338547 4.365712 5.339516 6.066236 15 H 3.693353 5.006979 4.838987 6.018014 6.622979 16 H 2.430728 4.933281 5.094758 5.928303 6.760566 11 12 13 14 15 11 H 0.000000 12 C 4.407354 0.000000 13 H 4.270378 1.075104 0.000000 14 C 5.686194 1.316267 2.073621 0.000000 15 H 6.475675 2.091170 2.417792 1.073478 0.000000 16 H 6.136480 2.094185 3.043439 1.074810 1.824458 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 -0.608858 0.817171 0.544895 2 1 0 -0.186823 0.886030 1.540579 3 1 0 -1.145103 1.741033 0.345288 4 6 0 0.542275 0.683674 -0.489329 5 1 0 0.108234 0.541794 -1.475943 6 1 0 1.112251 1.605851 -0.512697 7 6 0 -1.573759 -0.340557 0.464387 8 1 0 -1.405012 -1.130848 1.176751 9 6 0 -2.573074 -0.433529 -0.387570 10 1 0 -3.231334 -1.281385 -0.398037 11 1 0 -2.772403 0.334543 -1.112066 12 6 0 1.455520 -0.471942 -0.163902 13 1 0 0.982574 -1.436000 -0.111342 14 6 0 2.746531 -0.360619 0.067302 15 1 0 3.353953 -1.213404 0.304266 16 1 0 3.251853 0.587200 0.028499 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3132493 1.6961670 1.6083518 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1333408196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690116812 A.U. after 12 cycles Convg = 0.2581D-08 -V/T = 2.0017 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17243 -11.17018 -11.16749 -11.16733 -11.15853 Alpha occ. eigenvalues -- -11.15586 -1.10003 -1.05067 -0.97508 -0.86847 Alpha occ. eigenvalues -- -0.77280 -0.73617 -0.66158 -0.63581 -0.61256 Alpha occ. eigenvalues -- -0.57062 -0.55683 -0.53328 -0.50473 -0.47707 Alpha occ. eigenvalues -- -0.45779 -0.37140 -0.35171 Alpha virt. eigenvalues -- 0.18061 0.19133 0.28128 0.29474 0.31075 Alpha virt. eigenvalues -- 0.31683 0.34040 0.34824 0.36719 0.37547 Alpha virt. eigenvalues -- 0.38146 0.39709 0.45320 0.50429 0.52047 Alpha virt. eigenvalues -- 0.58428 0.60809 0.85799 0.88029 0.93452 Alpha virt. eigenvalues -- 0.95119 0.98815 1.01248 1.02319 1.03845 Alpha virt. eigenvalues -- 1.07208 1.10117 1.11903 1.12026 1.14045 Alpha virt. eigenvalues -- 1.19633 1.20812 1.30325 1.31164 1.33654 Alpha virt. eigenvalues -- 1.34447 1.37773 1.39074 1.41707 1.43146 Alpha virt. eigenvalues -- 1.44547 1.46409 1.62170 1.64584 1.66710 Alpha virt. eigenvalues -- 1.72031 1.77228 1.99400 2.08484 2.35595 Alpha virt. eigenvalues -- 2.50079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.467227 0.385395 0.390816 0.252498 -0.047573 -0.038857 2 H 0.385395 0.494096 -0.022191 -0.043548 0.003164 -0.000375 3 H 0.390816 -0.022191 0.492396 -0.040021 -0.000355 -0.002298 4 C 0.252498 -0.043548 -0.040021 5.449392 0.382768 0.390189 5 H -0.047573 0.003164 -0.000355 0.382768 0.503380 -0.022657 6 H -0.038857 -0.000375 -0.002298 0.390189 -0.022657 0.499827 7 C 0.262697 -0.042423 -0.049188 -0.095121 -0.002063 0.004033 8 H -0.039492 -0.001992 0.002162 0.001271 0.000114 -0.000040 9 C -0.084121 0.002646 -0.000643 0.000115 0.002687 -0.000035 10 H 0.002379 -0.000052 0.000014 -0.000034 -0.000020 0.000001 11 H -0.001805 0.000032 0.001538 0.000281 0.000485 -0.000009 12 C -0.091187 -0.000355 0.003818 0.266864 -0.047209 -0.050698 13 H -0.001996 0.000396 -0.000007 -0.039334 -0.000080 0.002208 14 C 0.000689 0.000857 -0.000035 -0.079450 0.000628 0.001711 15 H -0.000074 -0.000011 0.000001 0.002660 -0.000064 0.000067 16 H 0.000022 0.000044 -0.000001 -0.001847 0.000077 0.002329 7 8 9 10 11 12 1 C 0.262697 -0.039492 -0.084121 0.002379 -0.001805 -0.091187 2 H -0.042423 -0.001992 0.002646 -0.000052 0.000032 -0.000355 3 H -0.049188 0.002162 -0.000643 0.000014 0.001538 0.003818 4 C -0.095121 0.001271 0.000115 -0.000034 0.000281 0.266864 5 H -0.002063 0.000114 0.002687 -0.000020 0.000485 -0.047209 6 H 0.004033 -0.000040 -0.000035 0.000001 -0.000009 -0.050698 7 C 5.307555 0.401584 0.534908 -0.049845 -0.055693 0.000909 8 H 0.401584 0.454625 -0.042135 -0.002158 0.002290 0.000429 9 C 0.534908 -0.042135 5.205469 0.396814 0.400141 0.000204 10 H -0.049845 -0.002158 0.396814 0.462528 -0.021548 -0.000001 11 H -0.055693 0.002290 0.400141 -0.021548 0.470226 -0.000003 12 C 0.000909 0.000429 0.000204 -0.000001 -0.000003 5.289405 13 H 0.003305 0.000017 0.000394 -0.000001 0.000002 0.396756 14 C 0.000115 0.000015 0.000001 0.000000 0.000000 0.545858 15 H 0.000002 -0.000001 0.000000 0.000000 0.000000 -0.051893 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054659 13 14 15 16 1 C -0.001996 0.000689 -0.000074 0.000022 2 H 0.000396 0.000857 -0.000011 0.000044 3 H -0.000007 -0.000035 0.000001 -0.000001 4 C -0.039334 -0.079450 0.002660 -0.001847 5 H -0.000080 0.000628 -0.000064 0.000077 6 H 0.002208 0.001711 0.000067 0.002329 7 C 0.003305 0.000115 0.000002 0.000000 8 H 0.000017 0.000015 -0.000001 0.000000 9 C 0.000394 0.000001 0.000000 0.000000 10 H -0.000001 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 12 C 0.396756 0.545858 -0.051893 -0.054659 13 H 0.450528 -0.040274 -0.001956 0.002232 14 C -0.040274 5.193389 0.396534 0.399877 15 H -0.001956 0.396534 0.467943 -0.021840 16 H 0.002232 0.399877 -0.021840 0.470460 Mulliken atomic charges: 1 1 C -0.456616 2 H 0.224315 3 H 0.223993 4 C -0.446683 5 H 0.226718 6 H 0.214606 7 C -0.220775 8 H 0.223310 9 C -0.416446 10 H 0.211924 11 H 0.204063 12 C -0.208240 13 H 0.227811 14 C -0.419916 15 H 0.208631 16 H 0.203306 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008308 2 H 0.000000 3 H 0.000000 4 C -0.005360 5 H 0.000000 6 H 0.000000 7 C 0.002535 8 H 0.000000 9 C -0.000459 10 H 0.000000 11 H 0.000000 12 C 0.019571 13 H 0.000000 14 C -0.007979 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 800.4320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0869 Y= 0.1499 Z= 0.0543 Tot= 0.1815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2717 YY= -37.2062 ZZ= -40.4322 XY= 0.9170 XZ= 1.8323 YZ= -1.3148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3017 YY= 1.7638 ZZ= -1.4622 XY= 0.9170 XZ= 1.8323 YZ= -1.3148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9247 YYY= -0.7557 ZZZ= 0.5096 XYY= 0.3869 XXY= -2.4835 XXZ= -2.9368 XZZ= -3.7593 YZZ= 0.9615 YYZ= 1.0864 XYZ= 0.3729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -834.5459 YYYY= -147.3006 ZZZZ= -102.5964 XXXY= 12.7506 XXXZ= 28.0039 YYYX= 0.8027 YYYZ= -3.1153 ZZZX= 3.0614 ZZZY= -2.2964 XXYY= -152.8549 XXZZ= -171.4407 YYZZ= -43.8838 XXYZ= -6.0164 YYXZ= 1.2081 ZZXY= 1.0462 N-N= 2.171333408196D+02 E-N=-9.724797352838D+02 KE= 2.312896831294D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069098 0.007403354 -0.002928319 2 1 0.000314019 0.000286308 -0.000414132 3 1 0.000898680 -0.000855485 0.000377973 4 6 0.001844557 -0.000175542 0.000158713 5 1 -0.001144476 -0.000666857 0.001292710 6 1 0.000588225 -0.000333121 0.000591376 7 6 -0.003123649 -0.006192494 0.003002283 8 1 -0.000906310 0.000251824 -0.002295281 9 6 0.001163797 -0.000195044 0.000614026 10 1 0.000653795 -0.000022213 -0.000427002 11 1 -0.000865251 0.000882525 0.000371405 12 6 0.000332655 0.000777615 0.000825015 13 1 0.000302323 -0.000426903 -0.001042761 14 6 -0.000069654 -0.000743874 -0.000003258 15 1 0.000079181 -0.000023610 0.000057963 16 1 -0.000136989 0.000033517 -0.000180709 ------------------------------------------------------------------- Cartesian Forces: Max 0.007403354 RMS 0.001730900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004200192 RMS 0.001018126 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 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04157 Eigenvalues --- 0.04157 0.05425 0.05440 0.09171 0.09177 Eigenvalues --- 0.12727 0.12727 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27378 0.31426 0.31509 Eigenvalues --- 0.35142 0.35196 0.35473 0.35560 0.36327 Eigenvalues --- 0.36592 0.36629 0.36666 0.36794 0.36799 Eigenvalues --- 0.62818 0.628711000.000001000.000001000.00000 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=-1.09473345D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.06530733 RMS(Int)= 0.00138001 Iteration 2 RMS(Cart)= 0.00194117 RMS(Int)= 0.00005322 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00005321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04775 -0.00045 0.00000 -0.00109 -0.00109 2.04667 R2 2.05357 -0.00105 0.00000 -0.00256 -0.00256 2.05101 R3 2.93519 0.00072 0.00000 0.00226 0.00226 2.93746 R4 2.85208 0.00420 0.00000 0.01153 0.01153 2.86360 R5 2.05445 -0.00125 0.00000 -0.00307 -0.00307 2.05138 R6 2.04914 0.00041 0.00000 0.00101 0.00101 2.05015 R7 2.85052 0.00058 0.00000 0.00158 0.00158 2.85210 R8 2.03573 -0.00078 0.00000 -0.00186 -0.00186 2.03387 R9 2.48778 -0.00070 0.00000 -0.00097 -0.00097 2.48681 R10 2.02851 -0.00023 0.00000 -0.00053 -0.00053 2.02798 R11 2.03052 0.00065 0.00000 0.00152 0.00152 2.03204 R12 2.03165 0.00060 0.00000 0.00142 0.00142 2.03307 R13 2.48738 -0.00001 0.00000 -0.00001 -0.00001 2.48738 R14 2.02858 0.00005 0.00000 0.00012 0.00012 2.02869 R15 2.03110 -0.00014 0.00000 -0.00032 -0.00032 2.03078 A1 1.88277 0.00009 0.00000 -0.00309 -0.00301 1.87976 A2 1.90565 -0.00139 0.00000 -0.01595 -0.01596 1.88969 A3 1.92490 -0.00070 0.00000 -0.01060 -0.01061 1.91430 A4 1.89281 -0.00003 0.00000 0.00807 0.00790 1.90071 A5 1.90378 0.00043 0.00000 0.01458 0.01444 1.91821 A6 1.95235 0.00156 0.00000 0.00704 0.00691 1.95926 A7 1.89610 -0.00118 0.00000 -0.00921 -0.00921 1.88689 A8 1.90796 -0.00017 0.00000 0.00106 0.00106 1.90902 A9 1.95076 0.00125 0.00000 0.00390 0.00390 1.95466 A10 1.87683 0.00068 0.00000 0.00613 0.00613 1.88297 A11 1.91507 -0.00012 0.00000 -0.00176 -0.00177 1.91331 A12 1.91552 -0.00048 0.00000 -0.00009 -0.00010 1.91542 A13 2.01233 0.00379 0.00000 0.01816 0.01806 2.03039 A14 2.18217 -0.00307 0.00000 -0.01201 -0.01211 2.17006 A15 2.08868 -0.00071 0.00000 -0.00603 -0.00613 2.08255 A16 2.12654 -0.00005 0.00000 -0.00029 -0.00029 2.12625 A17 2.12549 0.00026 0.00000 0.00139 0.00138 2.12687 A18 2.03115 -0.00020 0.00000 -0.00108 -0.00109 2.03006 A19 2.01661 -0.00002 0.00000 0.00044 0.00042 2.01703 A20 2.17355 0.00070 0.00000 0.00278 0.00276 2.17631 A21 2.09292 -0.00067 0.00000 -0.00304 -0.00307 2.08985 A22 2.12536 0.00022 0.00000 0.00116 0.00116 2.12652 A23 2.12865 -0.00026 0.00000 -0.00140 -0.00140 2.12725 A24 2.02917 0.00004 0.00000 0.00024 0.00024 2.02941 D1 3.06976 0.00018 0.00000 0.06792 0.06793 3.13769 D2 -1.17007 0.00023 0.00000 0.07064 0.07065 -1.09943 D3 0.95415 0.00033 0.00000 0.07382 0.07384 1.02799 D4 -1.16612 -0.00049 0.00000 0.05992 0.05989 -1.10623 D5 0.87724 -0.00044 0.00000 0.06264 0.06260 0.93984 D6 3.00146 -0.00035 0.00000 0.06582 0.06579 3.06726 D7 0.93421 0.00099 0.00000 0.08775 0.08777 1.02198 D8 2.97757 0.00104 0.00000 0.09047 0.09048 3.06805 D9 -1.18140 0.00114 0.00000 0.09366 0.09368 -1.08772 D10 -0.43180 -0.00046 0.00000 -0.07094 -0.07104 -0.50283 D11 2.70412 0.00010 0.00000 -0.04434 -0.04430 2.65982 D12 -2.49656 -0.00042 0.00000 -0.06974 -0.06973 -2.56629 D13 0.63936 0.00014 0.00000 -0.04313 -0.04299 0.59636 D14 1.69271 -0.00165 0.00000 -0.09391 -0.09402 1.59869 D15 -1.45456 -0.00110 0.00000 -0.06731 -0.06729 -1.52184 D16 1.01594 0.00009 0.00000 0.03540 0.03540 1.05134 D17 -2.10940 -0.00019 0.00000 0.02188 0.02188 -2.08752 D18 -1.08864 0.00084 0.00000 0.04564 0.04565 -1.04299 D19 2.06920 0.00056 0.00000 0.03213 0.03212 2.10133 D20 3.13580 0.00037 0.00000 0.03928 0.03929 -3.10810 D21 0.01046 0.00009 0.00000 0.02577 0.02576 0.03622 D22 -3.13863 -0.00094 0.00000 -0.03067 -0.03057 3.11398 D23 0.00571 -0.00124 0.00000 -0.03863 -0.03853 -0.03282 D24 -0.00294 -0.00035 0.00000 -0.00292 -0.00302 -0.00596 D25 3.14140 -0.00065 0.00000 -0.01087 -0.01097 3.13042 D26 3.13147 0.00013 0.00000 0.00654 0.00653 3.13800 D27 -0.01145 0.00006 0.00000 0.00461 0.00460 -0.00685 D28 0.00680 -0.00017 0.00000 -0.00756 -0.00756 -0.00076 D29 -3.13613 -0.00024 0.00000 -0.00949 -0.00949 3.13757 Item Value Threshold Converged? Maximum Force 0.004200 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.165467 0.001800 NO RMS Displacement 0.065323 0.001200 NO Predicted change in Energy=-5.875242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653361 0.963215 0.463642 2 1 0 -0.509618 0.564270 1.460224 3 1 0 -1.016479 1.981001 0.564795 4 6 0 0.725077 0.989360 -0.254338 5 1 0 0.577379 1.385812 -1.254044 6 1 0 1.393839 1.660109 0.274662 7 6 0 -1.672123 0.123495 -0.280195 8 1 0 -1.736194 -0.912475 0.004471 9 6 0 -2.444660 0.575733 -1.244780 10 1 0 -3.135947 -0.061653 -1.762018 11 1 0 -2.421592 1.605052 -1.555038 12 6 0 1.343820 -0.384567 -0.340193 13 1 0 0.770273 -1.119330 -0.877437 14 6 0 2.501441 -0.719319 0.189336 15 1 0 2.897510 -1.713372 0.102876 16 1 0 3.104099 -0.012405 0.729641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083049 0.000000 3 H 1.085346 1.750951 0.000000 4 C 1.554436 2.155202 2.165029 0.000000 5 H 2.154936 3.037061 2.490543 1.085541 0.000000 6 H 2.170806 2.495910 2.448832 1.084891 1.754648 7 C 1.515354 2.138869 2.143410 2.548914 2.757188 8 H 2.213951 2.409250 3.033836 3.121188 3.495511 9 C 2.505514 3.325894 2.699823 3.346535 3.128743 10 H 3.488143 4.203835 3.752151 4.276123 4.017708 11 H 2.759287 3.718962 2.570871 3.460120 3.022001 12 C 2.539960 2.752639 3.462069 1.509267 2.134665 13 H 2.856960 3.152347 3.858053 2.199289 2.540625 14 C 3.585936 3.511301 4.450669 2.504376 3.196395 15 H 4.461272 4.317241 5.401950 3.485947 4.102338 16 H 3.891156 3.731656 4.580393 2.762515 3.503474 6 7 8 9 10 6 H 0.000000 7 C 3.474071 0.000000 8 H 4.060578 1.076278 0.000000 9 C 4.268331 1.315962 2.068167 0.000000 10 H 5.256566 2.091138 2.409084 1.073160 0.000000 11 H 4.231826 2.093309 3.039701 1.075309 1.825116 12 C 2.135707 3.059026 3.143877 4.011612 4.711068 13 H 3.072694 2.804748 2.665131 3.652941 4.142428 14 C 2.625975 4.283624 4.246061 5.310157 6.001703 15 H 3.697419 4.939875 4.703438 5.966151 6.527526 16 H 2.435015 4.883701 4.976387 5.918866 6.719297 11 12 13 14 15 11 H 0.000000 12 C 4.428630 0.000000 13 H 4.250812 1.075856 0.000000 14 C 5.716800 1.316263 2.072428 0.000000 15 H 6.484864 2.091886 2.416410 1.073539 0.000000 16 H 6.194287 2.093234 3.042158 1.074641 1.824500 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 -0.617055 0.841550 0.522440 2 1 0 -0.201271 0.930145 1.518567 3 1 0 -1.171382 1.751107 0.314103 4 6 0 0.558605 0.725745 -0.487849 5 1 0 0.138999 0.633093 -1.484717 6 1 0 1.149555 1.635080 -0.458273 7 6 0 -1.545976 -0.354154 0.461635 8 1 0 -1.322681 -1.166718 1.131152 9 6 0 -2.568784 -0.458458 -0.359791 10 1 0 -3.186455 -1.335654 -0.385916 11 1 0 -2.834676 0.332136 -1.038431 12 6 0 1.439479 -0.464542 -0.196020 13 1 0 0.952242 -1.423015 -0.233385 14 6 0 2.721607 -0.394687 0.093492 15 1 0 3.304959 -1.272656 0.296853 16 1 0 3.243456 0.543752 0.136608 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0342493 1.7210705 1.6146540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1506332866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690687968 A.U. after 11 cycles Convg = 0.3941D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200127 0.000440684 0.000849115 2 1 -0.000247914 0.000262939 0.000995241 3 1 0.000054486 -0.000498717 -0.001020286 4 6 -0.000207484 -0.000761683 -0.000587694 5 1 -0.000110111 -0.000166063 -0.000192861 6 1 -0.000264695 -0.000191047 0.000205374 7 6 0.000924130 -0.000714056 0.000301028 8 1 0.000676542 0.000342742 -0.000430199 9 6 -0.000583826 0.000945907 0.000173519 10 1 -0.000217821 0.000069805 -0.000097497 11 1 -0.000057513 -0.000091035 -0.000034159 12 6 0.000091251 0.000251724 -0.000266564 13 1 0.000293369 0.000129884 -0.000256866 14 6 -0.000121072 -0.000083417 0.000260124 15 1 -0.000052590 0.000041311 0.000017611 16 1 0.000023375 0.000021021 0.000084111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020286 RMS 0.000421606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000871354 RMS 0.000355649 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= 9.72D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00259 0.00419 0.00652 0.01714 0.01766 Eigenvalues --- 0.03190 0.03196 0.03196 0.03247 0.04137 Eigenvalues --- 0.04912 0.05434 0.05603 0.09184 0.09266 Eigenvalues --- 0.12753 0.12891 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16616 0.21242 0.21985 Eigenvalues --- 0.21998 0.22573 0.27387 0.31503 0.32874 Eigenvalues --- 0.35085 0.35228 0.35480 0.35998 0.36289 Eigenvalues --- 0.36618 0.36635 0.36745 0.36794 0.36918 Eigenvalues --- 0.62871 0.631041000.000001000.000001000.00000 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=-4.18876359D-04. Quartic linear search produced a step of 0.25171. Iteration 1 RMS(Cart)= 0.06861737 RMS(Int)= 0.00206189 Iteration 2 RMS(Cart)= 0.00292384 RMS(Int)= 0.00001452 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00001417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04667 0.00079 -0.00027 0.00255 0.00228 2.04894 R2 2.05101 -0.00058 -0.00065 -0.00238 -0.00302 2.04798 R3 2.93746 0.00002 0.00057 0.00040 0.00097 2.93843 R4 2.86360 -0.00076 0.00290 -0.00135 0.00155 2.86516 R5 2.05138 0.00013 -0.00077 0.00003 -0.00074 2.05063 R6 2.05015 -0.00018 0.00025 -0.00048 -0.00023 2.04992 R7 2.85210 -0.00022 0.00040 -0.00064 -0.00025 2.85186 R8 2.03387 -0.00048 -0.00047 -0.00189 -0.00236 2.03151 R9 2.48681 0.00079 -0.00024 0.00140 0.00116 2.48797 R10 2.02798 0.00015 -0.00013 0.00041 0.00028 2.02825 R11 2.03204 -0.00008 0.00038 -0.00005 0.00033 2.03237 R12 2.03307 -0.00012 0.00036 -0.00019 0.00017 2.03324 R13 2.48738 0.00002 0.00000 0.00004 0.00003 2.48741 R14 2.02869 -0.00006 0.00003 -0.00018 -0.00015 2.02854 R15 2.03078 0.00007 -0.00008 0.00019 0.00011 2.03088 A1 1.87976 0.00001 -0.00076 0.00197 0.00123 1.88099 A2 1.88969 0.00018 -0.00402 0.00274 -0.00128 1.88841 A3 1.91430 0.00041 -0.00267 0.00547 0.00280 1.91710 A4 1.90071 0.00021 0.00199 -0.00092 0.00102 1.90173 A5 1.91821 -0.00033 0.00363 -0.00658 -0.00298 1.91524 A6 1.95926 -0.00047 0.00174 -0.00240 -0.00070 1.95857 A7 1.88689 0.00007 -0.00232 0.00267 0.00034 1.88723 A8 1.90902 -0.00073 0.00027 -0.00818 -0.00790 1.90112 A9 1.95466 0.00087 0.00098 0.00511 0.00609 1.96075 A10 1.88297 0.00028 0.00154 0.00328 0.00483 1.88779 A11 1.91331 -0.00036 -0.00044 0.00011 -0.00035 1.91296 A12 1.91542 -0.00015 -0.00002 -0.00295 -0.00297 1.91245 A13 2.03039 0.00013 0.00455 0.00277 0.00729 2.03767 A14 2.17006 -0.00076 -0.00305 -0.00590 -0.00897 2.16109 A15 2.08255 0.00063 -0.00154 0.00324 0.00167 2.08422 A16 2.12625 0.00018 -0.00007 0.00131 0.00123 2.12748 A17 2.12687 -0.00001 0.00035 0.00014 0.00048 2.12734 A18 2.03006 -0.00017 -0.00027 -0.00147 -0.00175 2.02831 A19 2.01703 0.00015 0.00011 0.00104 0.00114 2.01817 A20 2.17631 -0.00015 0.00069 -0.00045 0.00023 2.17654 A21 2.08985 0.00000 -0.00077 -0.00059 -0.00137 2.08848 A22 2.12652 -0.00004 0.00029 -0.00014 0.00016 2.12668 A23 2.12725 0.00003 -0.00035 0.00007 -0.00028 2.12697 A24 2.02941 0.00000 0.00006 0.00007 0.00013 2.02954 D1 3.13769 0.00011 0.01710 0.00771 0.02482 -3.12068 D2 -1.09943 0.00008 0.01778 0.00865 0.02644 -1.07299 D3 1.02799 -0.00004 0.01859 0.00263 0.02121 1.04920 D4 -1.10623 0.00034 0.01507 0.01107 0.02613 -1.08009 D5 0.93984 0.00031 0.01576 0.01200 0.02775 0.96759 D6 3.06726 0.00019 0.01656 0.00598 0.02253 3.08978 D7 1.02198 -0.00024 0.02209 0.00052 0.02262 1.04460 D8 3.06805 -0.00027 0.02278 0.00146 0.02424 3.09229 D9 -1.08772 -0.00038 0.02358 -0.00457 0.01901 -1.06871 D10 -0.50283 -0.00048 -0.01788 -0.09300 -0.11091 -0.61374 D11 2.65982 -0.00061 -0.01115 -0.09903 -0.11017 2.54965 D12 -2.56629 -0.00055 -0.01755 -0.09476 -0.11231 -2.67860 D13 0.59636 -0.00068 -0.01082 -0.10079 -0.11158 0.48478 D14 1.59869 -0.00027 -0.02367 -0.08737 -0.11107 1.48762 D15 -1.52184 -0.00041 -0.01694 -0.09340 -0.11033 -1.63218 D16 1.05134 0.00054 0.00891 0.05476 0.06368 1.11502 D17 -2.08752 0.00056 0.00551 0.05480 0.06031 -2.02721 D18 -1.04299 0.00013 0.01149 0.04805 0.05954 -0.98345 D19 2.10133 0.00015 0.00809 0.04809 0.05617 2.15750 D20 -3.10810 0.00009 0.00989 0.04575 0.05564 -3.05246 D21 0.03622 0.00012 0.00648 0.04579 0.05227 0.08849 D22 3.11398 0.00015 -0.00770 0.00429 -0.00338 3.11061 D23 -0.03282 0.00007 -0.00970 -0.00005 -0.00972 -0.04254 D24 -0.00596 0.00002 -0.00076 -0.00190 -0.00268 -0.00864 D25 3.13042 -0.00006 -0.00276 -0.00624 -0.00903 3.12140 D26 3.13800 -0.00004 0.00164 -0.00102 0.00062 3.13863 D27 -0.00685 0.00004 0.00116 0.00146 0.00262 -0.00423 D28 -0.00076 -0.00001 -0.00190 -0.00098 -0.00288 -0.00363 D29 3.13757 0.00006 -0.00239 0.00150 -0.00088 3.13669 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.232525 0.001800 NO RMS Displacement 0.068810 0.001200 NO Predicted change in Energy=-2.495964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638872 0.975028 0.428934 2 1 0 -0.499635 0.600330 1.436813 3 1 0 -1.007992 1.991361 0.501893 4 6 0 0.745398 0.989853 -0.279194 5 1 0 0.608264 1.385026 -1.280482 6 1 0 1.409198 1.657373 0.259798 7 6 0 -1.649047 0.114898 -0.304901 8 1 0 -1.644696 -0.936070 -0.078768 9 6 0 -2.493666 0.579967 -1.201396 10 1 0 -3.177517 -0.062085 -1.723032 11 1 0 -2.544639 1.626275 -1.444935 12 6 0 1.364479 -0.384228 -0.357519 13 1 0 0.825488 -1.104629 -0.947575 14 6 0 2.486506 -0.735559 0.234272 15 1 0 2.884648 -1.728854 0.149639 16 1 0 3.055546 -0.043761 0.828058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084253 0.000000 3 H 1.083746 1.751420 0.000000 4 C 1.554950 2.155578 2.165061 0.000000 5 H 2.155354 3.037578 2.481287 1.085147 0.000000 6 H 2.165361 2.479183 2.452134 1.084769 1.757308 7 C 1.516177 2.142513 2.140791 2.549427 2.767749 8 H 2.218499 2.443087 3.051624 3.076020 3.450714 9 C 2.500862 3.307072 2.664668 3.392639 3.205673 10 H 3.485868 4.194576 3.724751 4.310510 4.077022 11 H 2.750902 3.679549 2.506933 3.548004 3.166393 12 C 2.545486 2.768375 3.465635 1.509137 2.134006 13 H 2.892075 3.216853 3.879144 2.200000 2.521188 14 C 3.568191 3.485361 4.440634 2.504426 3.212344 15 H 4.450188 4.305263 5.395992 3.485923 4.113808 16 H 3.853045 3.663980 4.556363 2.762454 3.532218 6 7 8 9 10 6 H 0.000000 7 C 3.471451 0.000000 8 H 4.020800 1.075029 0.000000 9 C 4.304444 1.316576 2.068674 0.000000 10 H 5.284515 2.092519 2.411844 1.073306 0.000000 11 H 4.305799 2.094284 3.040053 1.075486 1.824399 12 C 2.133357 3.055034 3.072029 4.065351 4.753749 13 H 3.070361 2.832596 2.623937 3.730827 4.208596 14 C 2.624380 4.256381 4.147894 5.347323 6.030402 15 H 3.695351 4.915325 4.603871 6.006847 6.560096 16 H 2.434592 4.841691 4.869376 5.941504 6.734944 11 12 13 14 15 11 H 0.000000 12 C 4.528333 0.000000 13 H 4.366115 1.075944 0.000000 14 C 5.806067 1.316280 2.071703 0.000000 15 H 6.578504 2.091923 2.415300 1.073459 0.000000 16 H 6.270374 2.093136 3.041623 1.074697 1.824554 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 -0.613717 0.819088 0.519781 2 1 0 -0.202512 0.894493 1.520195 3 1 0 -1.181038 1.721999 0.326381 4 6 0 0.568935 0.740160 -0.486685 5 1 0 0.156397 0.686249 -1.488908 6 1 0 1.156379 1.648976 -0.411260 7 6 0 -1.526124 -0.388346 0.428070 8 1 0 -1.241889 -1.254055 0.998550 9 6 0 -2.609999 -0.432834 -0.317991 10 1 0 -3.218989 -1.314360 -0.381460 11 1 0 -2.941065 0.415490 -0.890191 12 6 0 1.454508 -0.456378 -0.238592 13 1 0 0.988359 -1.416561 -0.374269 14 6 0 2.719140 -0.391177 0.120643 15 1 0 3.306750 -1.273832 0.287825 16 1 0 3.221148 0.548527 0.261778 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2061021 1.7095040 1.6006550 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9805462529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691061031 A.U. after 12 cycles Convg = 0.7471D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391959 -0.002859878 0.001013154 2 1 -0.000410678 0.000157282 0.000348399 3 1 -0.000085375 0.000447910 -0.000857423 4 6 -0.000217391 -0.000338601 0.000392090 5 1 0.000058345 0.000143276 -0.000220837 6 1 0.000020596 0.000208030 -0.000384930 7 6 0.000826077 0.002549141 -0.000561204 8 1 0.001222697 -0.000245656 -0.000003808 9 6 -0.001049829 0.000266211 0.000577330 10 1 -0.000217153 -0.000033109 0.000063029 11 1 0.000430038 -0.000370428 -0.000203680 12 6 -0.000202618 -0.000115729 -0.000620526 13 1 0.000214840 0.000066149 0.000005431 14 6 -0.000246126 0.000083597 0.000482248 15 1 -0.000039198 0.000004022 0.000010469 16 1 0.000087735 0.000037784 -0.000039742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002859878 RMS 0.000691807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001974152 RMS 0.000396997 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= 1.49D+00 RLast= 3.16D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00135 0.00294 0.00658 0.01721 0.01769 Eigenvalues --- 0.03195 0.03196 0.03211 0.03419 0.04179 Eigenvalues --- 0.04901 0.05454 0.05668 0.09230 0.09278 Eigenvalues --- 0.12765 0.12971 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.17038 0.21953 0.21999 Eigenvalues --- 0.22431 0.24933 0.27406 0.31528 0.34436 Eigenvalues --- 0.35225 0.35479 0.35761 0.36090 0.36566 Eigenvalues --- 0.36617 0.36636 0.36794 0.36801 0.39601 Eigenvalues --- 0.62871 0.630641000.000001000.000001000.00000 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=-2.42762149D-04. Quartic linear search produced a step of 1.11629. Iteration 1 RMS(Cart)= 0.11920159 RMS(Int)= 0.00652810 Iteration 2 RMS(Cart)= 0.00949156 RMS(Int)= 0.00003703 Iteration 3 RMS(Cart)= 0.00004139 RMS(Int)= 0.00000474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04894 0.00022 0.00254 -0.00080 0.00174 2.05068 R2 2.04798 0.00039 -0.00337 0.00205 -0.00133 2.04666 R3 2.93843 -0.00012 0.00108 0.00013 0.00121 2.93964 R4 2.86516 -0.00197 0.00174 -0.00506 -0.00332 2.86184 R5 2.05063 0.00025 -0.00083 -0.00024 -0.00107 2.04956 R6 2.04992 -0.00005 -0.00026 0.00050 0.00024 2.05016 R7 2.85186 -0.00014 -0.00027 0.00034 0.00006 2.85192 R8 2.03151 0.00024 -0.00263 0.00133 -0.00131 2.03020 R9 2.48797 0.00019 0.00130 -0.00068 0.00061 2.48858 R10 2.02825 0.00013 0.00031 0.00015 0.00046 2.02871 R11 2.03237 -0.00033 0.00037 -0.00089 -0.00052 2.03186 R12 2.03324 -0.00015 0.00019 0.00003 0.00022 2.03346 R13 2.48741 0.00000 0.00004 -0.00002 0.00002 2.48743 R14 2.02854 -0.00002 -0.00017 0.00006 -0.00011 2.02844 R15 2.03088 0.00005 0.00012 -0.00001 0.00010 2.03099 A1 1.88099 0.00010 0.00138 0.00248 0.00386 1.88486 A2 1.88841 0.00028 -0.00143 -0.00048 -0.00192 1.88649 A3 1.91710 0.00018 0.00313 -0.00128 0.00185 1.91895 A4 1.90173 -0.00005 0.00114 -0.00172 -0.00059 1.90114 A5 1.91524 -0.00024 -0.00332 -0.00035 -0.00367 1.91156 A6 1.95857 -0.00025 -0.00078 0.00141 0.00063 1.95920 A7 1.88723 0.00023 0.00038 -0.00219 -0.00182 1.88541 A8 1.90112 0.00008 -0.00882 0.00509 -0.00373 1.89739 A9 1.96075 -0.00032 0.00680 -0.00266 0.00413 1.96489 A10 1.88779 -0.00021 0.00539 -0.00325 0.00213 1.88993 A11 1.91296 0.00009 -0.00039 0.00102 0.00062 1.91358 A12 1.91245 0.00011 -0.00332 0.00191 -0.00139 1.91106 A13 2.03767 -0.00141 0.00813 -0.00702 0.00111 2.03878 A14 2.16109 0.00105 -0.01002 0.00589 -0.00413 2.15696 A15 2.08422 0.00036 0.00187 0.00100 0.00286 2.08709 A16 2.12748 0.00010 0.00137 0.00033 0.00169 2.12917 A17 2.12734 -0.00016 0.00053 -0.00118 -0.00066 2.12669 A18 2.02831 0.00006 -0.00195 0.00097 -0.00099 2.02732 A19 2.01817 0.00033 0.00127 0.00271 0.00398 2.02215 A20 2.17654 -0.00045 0.00026 -0.00214 -0.00188 2.17466 A21 2.08848 0.00012 -0.00153 -0.00057 -0.00211 2.08637 A22 2.12668 -0.00005 0.00017 0.00010 0.00027 2.12695 A23 2.12697 0.00005 -0.00031 -0.00017 -0.00049 2.12648 A24 2.02954 0.00000 0.00015 0.00007 0.00021 2.02975 D1 -3.12068 -0.00002 0.02771 -0.01915 0.00855 -3.11213 D2 -1.07299 -0.00008 0.02951 -0.02146 0.00805 -1.06494 D3 1.04920 -0.00009 0.02368 -0.01726 0.00641 1.05561 D4 -1.08009 0.00024 0.02917 -0.01741 0.01177 -1.06833 D5 0.96759 0.00017 0.03098 -0.01971 0.01127 0.97886 D6 3.08978 0.00016 0.02515 -0.01552 0.00962 3.09940 D7 1.04460 -0.00027 0.02525 -0.01812 0.00714 1.05174 D8 3.09229 -0.00034 0.02706 -0.02042 0.00664 3.09893 D9 -1.06871 -0.00034 0.02122 -0.01623 0.00499 -1.06372 D10 -0.61374 -0.00042 -0.12380 -0.07881 -0.20261 -0.81635 D11 2.54965 -0.00053 -0.12299 -0.07239 -0.19538 2.35427 D12 -2.67860 -0.00051 -0.12537 -0.08086 -0.20622 -2.88482 D13 0.48478 -0.00061 -0.12455 -0.07444 -0.19899 0.28579 D14 1.48762 -0.00011 -0.12398 -0.07937 -0.20335 1.28427 D15 -1.63218 -0.00022 -0.12317 -0.07295 -0.19612 -1.82830 D16 1.11502 0.00015 0.07108 0.01817 0.08925 1.20428 D17 -2.02721 0.00029 0.06732 0.02582 0.09315 -1.93407 D18 -0.98345 0.00000 0.06646 0.02197 0.08843 -0.89503 D19 2.15750 0.00013 0.06270 0.02963 0.09232 2.24982 D20 -3.05246 0.00012 0.06211 0.02418 0.08629 -2.96616 D21 0.08849 0.00026 0.05835 0.03184 0.09019 0.17868 D22 3.11061 0.00021 -0.00377 -0.00300 -0.00677 3.10383 D23 -0.04254 0.00047 -0.01085 0.01035 -0.00050 -0.04304 D24 -0.00864 0.00012 -0.00300 0.00367 0.00067 -0.00797 D25 3.12140 0.00038 -0.01008 0.01702 0.00694 3.12834 D26 3.13863 -0.00009 0.00070 -0.00501 -0.00431 3.13431 D27 -0.00423 -0.00015 0.00292 -0.01032 -0.00740 -0.01163 D28 -0.00363 0.00005 -0.00321 0.00293 -0.00028 -0.00391 D29 3.13669 -0.00001 -0.00099 -0.00238 -0.00336 3.13333 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.404466 0.001800 NO RMS Displacement 0.119662 0.001200 NO Predicted change in Energy=-3.507336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613377 0.986643 0.365538 2 1 0 -0.486240 0.632236 1.383297 3 1 0 -0.983943 2.003385 0.409142 4 6 0 0.781278 0.987001 -0.323522 5 1 0 0.657865 1.369721 -1.330798 6 1 0 1.437083 1.660220 0.218420 7 6 0 -1.613397 0.114327 -0.364183 8 1 0 -1.490463 -0.948591 -0.267780 9 6 0 -2.582174 0.590979 -1.118175 10 1 0 -3.256536 -0.051892 -1.651520 11 1 0 -2.745810 1.647671 -1.230901 12 6 0 1.402200 -0.387528 -0.375685 13 1 0 0.922757 -1.094614 -1.029954 14 6 0 2.460200 -0.756447 0.315081 15 1 0 2.861943 -1.749647 0.249146 16 1 0 2.972077 -0.078537 0.973497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085173 0.000000 3 H 1.083045 1.754062 0.000000 4 C 1.555592 2.155386 2.164680 0.000000 5 H 2.154149 3.036308 2.474763 1.084579 0.000000 6 H 2.163270 2.472420 2.452653 1.084898 1.758308 7 C 1.514420 2.142988 2.136068 2.549055 2.769294 8 H 2.217093 2.496705 3.070660 2.985035 3.334650 9 C 2.496820 3.263740 2.623343 3.478666 3.339086 10 H 3.483299 4.165655 3.692584 4.375708 4.176886 11 H 2.744603 3.601499 2.433198 3.701374 3.416465 12 C 2.549570 2.774913 3.467866 1.509170 2.134057 13 H 2.939173 3.284976 3.912046 2.202767 2.496722 14 C 3.533805 3.427978 4.414480 2.503238 3.236961 15 H 4.424780 4.262628 5.376029 3.485162 4.133357 16 H 3.789419 3.554306 4.505883 2.759932 3.572507 6 7 8 9 10 6 H 0.000000 7 C 3.469098 0.000000 8 H 3.951305 1.074338 0.000000 9 C 4.368545 1.316901 2.070092 0.000000 10 H 5.334610 2.093985 2.416158 1.073548 0.000000 11 H 4.426882 2.093968 3.040407 1.075212 1.823808 12 C 2.132474 3.057093 2.948548 4.169413 4.841924 13 H 3.067911 2.887364 2.534929 3.890186 4.352023 14 C 2.626097 4.220644 3.998047 5.412514 6.086459 15 H 3.695722 4.886639 4.455596 6.081653 6.628023 16 H 2.439184 4.780497 4.712963 5.972691 6.759219 11 12 13 14 15 11 H 0.000000 12 C 4.698874 0.000000 13 H 4.584636 1.076060 0.000000 14 C 5.939055 1.316291 2.070557 0.000000 15 H 6.721547 2.092040 2.413629 1.073402 0.000000 16 H 6.366584 2.092912 3.040714 1.074752 1.824670 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 -0.606255 0.779885 0.502714 2 1 0 -0.205526 0.818981 1.510429 3 1 0 -1.183933 1.680926 0.337183 4 6 0 0.589514 0.757263 -0.492017 5 1 0 0.187897 0.748574 -1.499459 6 1 0 1.166481 1.666977 -0.363433 7 6 0 -1.502532 -0.431211 0.349742 8 1 0 -1.123174 -1.364945 0.721806 9 6 0 -2.682545 -0.395150 -0.233778 10 1 0 -3.282484 -1.276618 -0.358656 11 1 0 -3.102478 0.521012 -0.608457 12 6 0 1.486202 -0.440219 -0.293071 13 1 0 1.063300 -1.392857 -0.560542 14 6 0 2.714327 -0.384414 0.177264 15 1 0 3.311999 -1.266511 0.307210 16 1 0 3.175650 0.547541 0.448801 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5656082 1.6850663 1.5746111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7230846670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691406213 A.U. after 13 cycles Convg = 0.2327D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059785 -0.004464585 0.001186689 2 1 -0.000464105 0.000068482 0.000105766 3 1 -0.000206803 0.000790294 -0.000252151 4 6 -0.000591156 0.000196096 0.000289883 5 1 0.000464676 0.000498742 -0.000433903 6 1 -0.000077779 0.000188831 -0.000601309 7 6 0.000614244 0.004377382 -0.001422570 8 1 0.000908673 -0.000464319 0.000578700 9 6 -0.000767555 -0.000566649 0.000142597 10 1 -0.000276105 -0.000140720 0.000523674 11 1 0.000457813 -0.000276504 -0.000282953 12 6 -0.000276849 -0.000518324 -0.000335488 13 1 0.000136843 0.000130936 0.000216901 14 6 0.000001391 0.000212308 0.000213735 15 1 -0.000036553 -0.000025329 0.000047880 16 1 0.000053480 -0.000006641 0.000022549 ------------------------------------------------------------------- Cartesian Forces: Max 0.004464585 RMS 0.001011182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002426309 RMS 0.000554767 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 9.84D-01 RLast= 5.39D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00151 0.00291 0.00659 0.01733 0.01799 Eigenvalues --- 0.03196 0.03198 0.03250 0.03403 0.04180 Eigenvalues --- 0.04854 0.05480 0.05626 0.09238 0.09298 Eigenvalues --- 0.12783 0.12988 0.15976 0.16000 0.16000 Eigenvalues --- 0.16007 0.16026 0.16913 0.21946 0.22048 Eigenvalues --- 0.22467 0.25253 0.27405 0.31546 0.34137 Eigenvalues --- 0.35225 0.35484 0.35774 0.35979 0.36585 Eigenvalues --- 0.36623 0.36636 0.36794 0.36810 0.38469 Eigenvalues --- 0.62873 0.630771000.000001000.000001000.00000 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=-1.28587490D-04. Quartic linear search produced a step of 0.14575. Iteration 1 RMS(Cart)= 0.04058323 RMS(Int)= 0.00063597 Iteration 2 RMS(Cart)= 0.00109231 RMS(Int)= 0.00001226 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05068 0.00002 0.00025 -0.00004 0.00021 2.05089 R2 2.04666 0.00080 -0.00019 0.00138 0.00119 2.04785 R3 2.93964 -0.00004 0.00018 0.00057 0.00075 2.94039 R4 2.86184 -0.00208 -0.00048 -0.00324 -0.00372 2.85811 R5 2.04956 0.00053 -0.00016 0.00077 0.00061 2.05017 R6 2.05016 -0.00023 0.00004 -0.00051 -0.00048 2.04968 R7 2.85192 0.00013 0.00001 0.00090 0.00091 2.85283 R8 2.03020 0.00062 -0.00019 0.00106 0.00087 2.03107 R9 2.48858 -0.00014 0.00009 -0.00040 -0.00032 2.48827 R10 2.02871 0.00000 0.00007 -0.00018 -0.00011 2.02860 R11 2.03186 -0.00031 -0.00008 -0.00036 -0.00044 2.03142 R12 2.03346 -0.00028 0.00003 -0.00043 -0.00040 2.03306 R13 2.48743 0.00011 0.00000 0.00021 0.00021 2.48764 R14 2.02844 0.00001 -0.00002 0.00004 0.00003 2.02846 R15 2.03099 0.00004 0.00002 0.00002 0.00003 2.03102 A1 1.88486 0.00001 0.00056 -0.00120 -0.00063 1.88422 A2 1.88649 0.00041 -0.00028 0.00216 0.00188 1.88837 A3 1.91895 -0.00007 0.00027 -0.00043 -0.00017 1.91878 A4 1.90114 -0.00023 -0.00009 -0.00179 -0.00187 1.89927 A5 1.91156 -0.00019 -0.00054 -0.00116 -0.00170 1.90986 A6 1.95920 0.00007 0.00009 0.00232 0.00241 1.96161 A7 1.88541 0.00055 -0.00027 0.00350 0.00323 1.88864 A8 1.89739 0.00027 -0.00054 -0.00034 -0.00089 1.89650 A9 1.96489 -0.00079 0.00060 -0.00121 -0.00061 1.96427 A10 1.88993 -0.00047 0.00031 -0.00345 -0.00314 1.88679 A11 1.91358 0.00027 0.00009 0.00278 0.00287 1.91644 A12 1.91106 0.00018 -0.00020 -0.00136 -0.00157 1.90949 A13 2.03878 -0.00221 0.00016 -0.00636 -0.00625 2.03253 A14 2.15696 0.00243 -0.00060 0.00771 0.00706 2.16402 A15 2.08709 -0.00020 0.00042 -0.00086 -0.00049 2.08660 A16 2.12917 -0.00015 0.00025 -0.00112 -0.00088 2.12829 A17 2.12669 -0.00006 -0.00010 0.00019 0.00008 2.12677 A18 2.02732 0.00020 -0.00014 0.00090 0.00075 2.02807 A19 2.02215 0.00028 0.00058 0.00133 0.00191 2.02406 A20 2.17466 -0.00044 -0.00027 -0.00113 -0.00141 2.17325 A21 2.08637 0.00016 -0.00031 -0.00020 -0.00051 2.08586 A22 2.12695 -0.00003 0.00004 0.00013 0.00016 2.12712 A23 2.12648 0.00006 -0.00007 0.00002 -0.00005 2.12643 A24 2.02975 -0.00003 0.00003 -0.00014 -0.00011 2.02963 D1 -3.11213 0.00003 0.00125 -0.01536 -0.01411 -3.12623 D2 -1.06494 -0.00007 0.00117 -0.01771 -0.01654 -1.08148 D3 1.05561 -0.00018 0.00093 -0.02047 -0.01953 1.03607 D4 -1.06833 0.00014 0.00172 -0.01656 -0.01484 -1.08317 D5 0.97886 0.00003 0.00164 -0.01892 -0.01727 0.96159 D6 3.09940 -0.00007 0.00140 -0.02167 -0.02027 3.07914 D7 1.05174 -0.00021 0.00104 -0.01775 -0.01671 1.03503 D8 3.09893 -0.00031 0.00097 -0.02011 -0.01914 3.07979 D9 -1.06372 -0.00042 0.00073 -0.02286 -0.02214 -1.08585 D10 -0.81635 -0.00009 -0.02953 -0.01637 -0.04591 -0.86226 D11 2.35427 -0.00052 -0.02848 -0.03632 -0.06479 2.28948 D12 -2.88482 0.00006 -0.03006 -0.01394 -0.04401 -2.92884 D13 0.28579 -0.00037 -0.02900 -0.03390 -0.06289 0.22290 D14 1.28427 0.00043 -0.02964 -0.01240 -0.04205 1.24222 D15 -1.82830 0.00000 -0.02858 -0.03236 -0.06093 -1.88923 D16 1.20428 0.00013 0.01301 0.01543 0.02844 1.23272 D17 -1.93407 0.00022 0.01358 0.01606 0.02964 -1.90443 D18 -0.89503 -0.00024 0.01289 0.00988 0.02276 -0.87226 D19 2.24982 -0.00014 0.01346 0.01051 0.02396 2.27378 D20 -2.96616 0.00007 0.01258 0.01324 0.02582 -2.94035 D21 0.17868 0.00016 0.01315 0.01387 0.02702 0.20570 D22 3.10383 0.00071 -0.00099 0.02255 0.02158 3.12542 D23 -0.04304 0.00064 -0.00007 0.01540 0.01534 -0.02770 D24 -0.00797 0.00030 0.00010 0.00216 0.00224 -0.00574 D25 3.12834 0.00023 0.00101 -0.00500 -0.00400 3.12434 D26 3.13431 -0.00011 -0.00063 -0.00236 -0.00299 3.13133 D27 -0.01163 -0.00006 -0.00108 -0.00052 -0.00160 -0.01323 D28 -0.00391 -0.00001 -0.00004 -0.00171 -0.00175 -0.00567 D29 3.13333 0.00004 -0.00049 0.00012 -0.00037 3.13296 Item Value Threshold Converged? Maximum Force 0.002426 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.130858 0.001800 NO RMS Displacement 0.040386 0.001200 NO Predicted change in Energy=-7.462549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604456 0.979981 0.343101 2 1 0 -0.483580 0.617638 1.358947 3 1 0 -0.970029 1.998905 0.393084 4 6 0 0.792651 0.980985 -0.341868 5 1 0 0.674597 1.357946 -1.352302 6 1 0 1.443207 1.660806 0.197649 7 6 0 -1.607303 0.121354 -0.394841 8 1 0 -1.461588 -0.941951 -0.337027 9 6 0 -2.614554 0.601797 -1.093703 10 1 0 -3.299104 -0.038302 -1.617196 11 1 0 -2.804017 1.657630 -1.163727 12 6 0 1.420522 -0.391427 -0.378052 13 1 0 0.964579 -1.100629 -1.046332 14 6 0 2.458849 -0.756002 0.344357 15 1 0 2.865841 -1.747873 0.291720 16 1 0 2.947848 -0.075932 1.017792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085286 0.000000 3 H 1.083673 1.754258 0.000000 4 C 1.555986 2.157211 2.164106 0.000000 5 H 2.157134 3.039787 2.482336 1.084903 0.000000 6 H 2.162776 2.479783 2.444629 1.084646 1.756369 7 C 1.512449 2.141220 2.133575 2.549814 2.766398 8 H 2.211577 2.503027 3.069744 2.962989 3.299029 9 C 2.499585 3.249122 2.620478 3.509713 3.384840 10 H 3.484364 4.149079 3.689990 4.405437 4.220186 11 H 2.750965 3.581884 2.429741 3.750910 3.496588 12 C 2.549776 2.767849 3.467430 1.509651 2.136790 13 H 2.953190 3.291652 3.927051 2.204302 2.494453 14 C 3.521005 3.402084 4.398760 2.502847 3.245148 15 H 4.414384 4.237126 5.363070 3.485142 4.141313 16 H 3.766832 3.517403 4.477161 2.758735 3.583437 6 7 8 9 10 6 H 0.000000 7 C 3.467934 0.000000 8 H 3.936757 1.074799 0.000000 9 C 4.387996 1.316734 2.070035 0.000000 10 H 5.354451 2.093283 2.414928 1.073490 0.000000 11 H 4.460075 2.093670 3.040291 1.074980 1.823988 12 C 2.131573 3.070985 2.934505 4.216691 4.892345 13 H 3.066283 2.921002 2.532702 3.963671 4.430961 14 C 2.625646 4.224897 3.983552 5.445278 6.125096 15 H 3.694838 4.896365 4.446513 6.121689 6.676312 16 H 2.439844 4.773243 4.693469 5.988158 6.780043 11 12 13 14 15 11 H 0.000000 12 C 4.760530 0.000000 13 H 4.671626 1.075848 0.000000 14 C 5.983117 1.316401 2.070175 0.000000 15 H 6.772227 2.092245 2.413319 1.073415 0.000000 16 H 6.391261 2.092998 3.040389 1.074770 1.824634 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 -0.600652 0.759673 0.497498 2 1 0 -0.203105 0.773198 1.507260 3 1 0 -1.173079 1.668179 0.351586 4 6 0 0.596782 0.755829 -0.496097 5 1 0 0.199633 0.758138 -1.505692 6 1 0 1.166886 1.667876 -0.356070 7 6 0 -1.504525 -0.439177 0.315088 8 1 0 -1.110392 -1.388289 0.629790 9 6 0 -2.712058 -0.378069 -0.206371 10 1 0 -3.320541 -1.253194 -0.333986 11 1 0 -3.148582 0.553221 -0.518985 12 6 0 1.503059 -0.436419 -0.305698 13 1 0 1.099984 -1.387418 -0.606663 14 6 0 2.718262 -0.376974 0.196957 15 1 0 3.323451 -1.254639 0.322137 16 1 0 3.160544 0.553751 0.502356 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7595435 1.6681080 1.5612989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5279210228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691499675 A.U. after 11 cycles Convg = 0.2202D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276614 -0.002415763 -0.000016814 2 1 -0.000247083 -0.000112265 -0.000060087 3 1 -0.000109283 0.000521248 -0.000077710 4 6 -0.000389932 0.000177728 0.000482202 5 1 0.000208732 0.000148292 -0.000176560 6 1 0.000001185 0.000222770 -0.000290641 7 6 -0.000069385 0.002481684 -0.000052147 8 1 0.000713840 -0.000364599 0.000101471 9 6 -0.000542493 -0.000322144 0.000412721 10 1 0.000058289 -0.000107183 0.000048496 11 1 0.000365108 -0.000113611 -0.000313250 12 6 -0.000123099 -0.000309791 -0.000418441 13 1 -0.000061501 0.000013606 0.000173869 14 6 -0.000126306 0.000170979 0.000195891 15 1 -0.000026226 -0.000005080 0.000006135 16 1 0.000071539 0.000014130 -0.000015133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002481684 RMS 0.000558756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001338260 RMS 0.000328103 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.25D+00 RLast= 1.60D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00156 0.00274 0.00661 0.01720 0.01945 Eigenvalues --- 0.03143 0.03200 0.03205 0.03484 0.04230 Eigenvalues --- 0.04950 0.05470 0.05582 0.09235 0.09262 Eigenvalues --- 0.12701 0.12994 0.15835 0.15982 0.16000 Eigenvalues --- 0.16001 0.16013 0.16419 0.20432 0.21963 Eigenvalues --- 0.22237 0.22482 0.27558 0.31312 0.32081 Eigenvalues --- 0.35120 0.35236 0.35502 0.35798 0.36324 Eigenvalues --- 0.36624 0.36639 0.36705 0.36795 0.36834 Eigenvalues --- 0.62880 0.630741000.000001000.000001000.00000 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=-4.05489917D-05. Quartic linear search produced a step of 0.44903. Iteration 1 RMS(Cart)= 0.01945974 RMS(Int)= 0.00017236 Iteration 2 RMS(Cart)= 0.00023437 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05089 -0.00005 0.00010 -0.00016 -0.00007 2.05083 R2 2.04785 0.00052 0.00053 0.00114 0.00167 2.04951 R3 2.94039 -0.00038 0.00033 -0.00175 -0.00141 2.93898 R4 2.85811 -0.00134 -0.00167 -0.00303 -0.00470 2.85341 R5 2.05017 0.00019 0.00027 0.00022 0.00050 2.05067 R6 2.04968 0.00000 -0.00021 0.00013 -0.00008 2.04960 R7 2.85283 0.00000 0.00041 0.00003 0.00044 2.85327 R8 2.03107 0.00046 0.00039 0.00112 0.00151 2.03258 R9 2.48827 -0.00019 -0.00014 -0.00038 -0.00052 2.48775 R10 2.02860 0.00000 -0.00005 -0.00006 -0.00011 2.02849 R11 2.03142 -0.00016 -0.00020 -0.00017 -0.00037 2.03105 R12 2.03306 -0.00009 -0.00018 -0.00007 -0.00025 2.03280 R13 2.48764 -0.00001 0.00009 -0.00005 0.00004 2.48768 R14 2.02846 -0.00001 0.00001 -0.00002 -0.00001 2.02845 R15 2.03102 0.00003 0.00002 0.00008 0.00009 2.03112 A1 1.88422 0.00002 -0.00028 0.00046 0.00017 1.88439 A2 1.88837 0.00025 0.00084 0.00102 0.00186 1.89023 A3 1.91878 -0.00010 -0.00007 -0.00198 -0.00206 1.91672 A4 1.89927 -0.00009 -0.00084 0.00000 -0.00084 1.89843 A5 1.90986 0.00002 -0.00076 0.00090 0.00014 1.91000 A6 1.96161 -0.00009 0.00108 -0.00035 0.00073 1.96233 A7 1.88864 0.00031 0.00145 0.00079 0.00224 1.89088 A8 1.89650 0.00027 -0.00040 0.00164 0.00124 1.89774 A9 1.96427 -0.00072 -0.00028 -0.00293 -0.00321 1.96107 A10 1.88679 -0.00027 -0.00141 -0.00117 -0.00258 1.88421 A11 1.91644 0.00018 0.00129 -0.00017 0.00112 1.91757 A12 1.90949 0.00025 -0.00070 0.00189 0.00118 1.91068 A13 2.03253 -0.00123 -0.00281 -0.00446 -0.00729 2.02524 A14 2.16402 0.00129 0.00317 0.00422 0.00736 2.17138 A15 2.08660 -0.00005 -0.00022 0.00016 -0.00008 2.08651 A16 2.12829 -0.00012 -0.00039 -0.00092 -0.00134 2.12695 A17 2.12677 -0.00003 0.00004 0.00020 0.00021 2.12698 A18 2.02807 0.00015 0.00034 0.00087 0.00118 2.02925 A19 2.02406 0.00016 0.00086 0.00050 0.00135 2.02541 A20 2.17325 -0.00033 -0.00063 -0.00121 -0.00185 2.17141 A21 2.08586 0.00017 -0.00023 0.00069 0.00045 2.08631 A22 2.12712 -0.00004 0.00007 -0.00023 -0.00016 2.12695 A23 2.12643 0.00005 -0.00002 0.00028 0.00026 2.12669 A24 2.02963 -0.00001 -0.00005 -0.00005 -0.00010 2.02953 D1 -3.12623 -0.00011 -0.00633 -0.01351 -0.01984 3.13711 D2 -1.08148 -0.00012 -0.00743 -0.01358 -0.02101 -1.10248 D3 1.03607 -0.00009 -0.00877 -0.01197 -0.02074 1.01534 D4 -1.08317 0.00000 -0.00666 -0.01241 -0.01907 -1.10224 D5 0.96159 0.00000 -0.00776 -0.01248 -0.02023 0.94136 D6 3.07914 0.00003 -0.00910 -0.01086 -0.01996 3.05917 D7 1.03503 -0.00010 -0.00750 -0.01150 -0.01900 1.01603 D8 3.07979 -0.00010 -0.00860 -0.01157 -0.02016 3.05962 D9 -1.08585 -0.00007 -0.00994 -0.00995 -0.01989 -1.10575 D10 -0.86226 -0.00011 -0.02061 -0.00516 -0.02578 -0.88804 D11 2.28948 -0.00008 -0.02909 0.00433 -0.02475 2.26472 D12 -2.92884 -0.00008 -0.01976 -0.00508 -0.02485 -2.95368 D13 0.22290 -0.00005 -0.02824 0.00442 -0.02382 0.19908 D14 1.24222 0.00008 -0.01888 -0.00547 -0.02436 1.21786 D15 -1.88923 0.00011 -0.02736 0.00402 -0.02333 -1.91256 D16 1.23272 -0.00008 0.01277 -0.00882 0.00395 1.23667 D17 -1.90443 0.00004 0.01331 -0.00271 0.01060 -1.89383 D18 -0.87226 -0.00012 0.01022 -0.00776 0.00246 -0.86980 D19 2.27378 0.00000 0.01076 -0.00165 0.00911 2.28289 D20 -2.94035 -0.00004 0.01159 -0.00736 0.00423 -2.93611 D21 0.20570 0.00007 0.01213 -0.00126 0.01087 0.21657 D22 3.12542 -0.00001 0.00969 -0.00925 0.00045 3.12586 D23 -0.02770 0.00038 0.00689 0.00583 0.01273 -0.01497 D24 -0.00574 0.00003 0.00100 0.00055 0.00154 -0.00419 D25 3.12434 0.00042 -0.00180 0.01563 0.01382 3.13816 D26 3.13133 -0.00008 -0.00134 -0.00364 -0.00498 3.12635 D27 -0.01323 -0.00011 -0.00072 -0.00477 -0.00549 -0.01872 D28 -0.00567 0.00004 -0.00079 0.00267 0.00188 -0.00379 D29 3.13296 0.00001 -0.00016 0.00153 0.00137 3.13433 Item Value Threshold Converged? Maximum Force 0.001338 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.076119 0.001800 NO RMS Displacement 0.019426 0.001200 NO Predicted change in Energy=-3.022435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599983 0.973217 0.335552 2 1 0 -0.481144 0.598651 1.347158 3 1 0 -0.961253 1.993985 0.397027 4 6 0 0.795492 0.976690 -0.351040 5 1 0 0.676626 1.346839 -1.364176 6 1 0 1.444194 1.663371 0.181892 7 6 0 -1.606110 0.128115 -0.408422 8 1 0 -1.444838 -0.934868 -0.377308 9 6 0 -2.629801 0.610033 -1.081385 10 1 0 -3.313037 -0.028747 -1.608078 11 1 0 -2.827778 1.665080 -1.134721 12 6 0 1.426557 -0.394753 -0.376503 13 1 0 0.975060 -1.110221 -1.040895 14 6 0 2.459307 -0.752232 0.357392 15 1 0 2.867198 -1.744286 0.316657 16 1 0 2.942973 -0.065948 1.028451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085251 0.000000 3 H 1.084556 1.755053 0.000000 4 C 1.555239 2.157913 2.163479 0.000000 5 H 2.158332 3.041636 2.490638 1.085165 0.000000 6 H 2.163003 2.489658 2.437573 1.084602 1.754901 7 C 1.509962 2.137525 2.132148 2.547756 2.758557 8 H 2.205161 2.500833 3.067837 2.945135 3.268135 9 C 2.501954 3.242635 2.623943 3.521431 3.399311 10 H 3.484579 4.140853 3.693613 4.412602 4.227190 11 H 2.757436 3.578224 2.436873 3.770427 3.526298 12 C 2.546611 2.756298 3.464975 1.509883 2.137998 13 H 2.952300 3.277739 3.931033 2.205299 2.496141 14 C 3.512393 3.383899 4.386742 2.501865 3.247745 15 H 4.405283 4.214580 5.351464 3.484465 4.144739 16 H 3.756662 3.502548 4.459260 2.757130 3.585660 6 7 8 9 10 6 H 0.000000 7 C 3.465521 0.000000 8 H 3.925564 1.075597 0.000000 9 C 4.393498 1.316460 2.070406 0.000000 10 H 5.357098 2.092219 2.413715 1.073432 0.000000 11 H 4.470259 2.093381 3.040712 1.074786 1.824443 12 C 2.132601 3.077577 2.921752 4.237982 4.910650 13 H 3.067264 2.931883 2.515354 3.994489 4.458594 14 C 2.626098 4.229551 3.976870 5.461215 6.140559 15 H 3.695298 4.903276 4.441892 6.141200 6.696490 16 H 2.439989 4.774560 4.688717 5.997014 6.788986 11 12 13 14 15 11 H 0.000000 12 C 4.787189 0.000000 13 H 4.708788 1.075714 0.000000 14 C 6.001923 1.316422 2.070351 0.000000 15 H 6.794338 2.092166 2.413539 1.073409 0.000000 16 H 6.401355 2.093210 3.040622 1.074820 1.824613 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 0.595795 0.748249 -0.496716 2 1 0 0.197402 0.742665 -1.506182 3 1 0 1.162501 1.663648 -0.365750 4 6 0 -0.598393 0.752032 0.499613 5 1 0 -0.200688 0.752997 1.509273 6 1 0 -1.163870 1.667282 0.362084 7 6 0 1.507103 -0.439422 -0.299381 8 1 0 1.103108 -1.396176 -0.579238 9 6 0 2.725975 -0.368230 0.192910 10 1 0 3.334143 -1.242233 0.328949 11 1 0 3.167506 0.568150 0.481712 12 6 0 -1.509889 -0.436373 0.308262 13 1 0 -1.113120 -1.389491 0.610423 14 6 0 -2.720806 -0.370370 -0.203881 15 1 0 -3.329436 -1.244903 -0.334145 16 1 0 -3.156253 0.562748 -0.511964 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8821365 1.6603375 1.5560993 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5090360467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691527770 A.U. after 12 cycles Convg = 0.7158D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148858 -0.000104191 0.000019552 2 1 0.000055591 0.000045814 -0.000001666 3 1 -0.000009434 0.000042339 0.000054496 4 6 -0.000054028 -0.000036466 -0.000005475 5 1 -0.000023193 0.000021039 0.000005348 6 1 0.000039156 -0.000017806 -0.000014689 7 6 0.000091261 0.000204174 -0.000200147 8 1 -0.000065263 -0.000056328 0.000120829 9 6 0.000200893 -0.000038280 -0.000292369 10 1 -0.000062294 -0.000023031 0.000088038 11 1 -0.000071383 -0.000014367 0.000177769 12 6 0.000011641 -0.000047578 0.000078352 13 1 0.000004843 0.000026997 0.000014847 14 6 0.000007650 0.000011579 -0.000005188 15 1 0.000020494 -0.000011437 -0.000003029 16 1 0.000002924 -0.000002459 -0.000036667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292369 RMS 0.000085503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000195730 RMS 0.000052214 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 9.30D-01 RLast= 9.03D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00170 0.00259 0.00655 0.01720 0.01926 Eigenvalues --- 0.03158 0.03198 0.03258 0.03724 0.04250 Eigenvalues --- 0.04906 0.05443 0.05589 0.09226 0.09285 Eigenvalues --- 0.12812 0.12994 0.15731 0.15982 0.16000 Eigenvalues --- 0.16001 0.16020 0.16355 0.19698 0.21968 Eigenvalues --- 0.22252 0.22611 0.27555 0.31093 0.31954 Eigenvalues --- 0.35048 0.35233 0.35502 0.35798 0.36281 Eigenvalues --- 0.36626 0.36639 0.36699 0.36796 0.36830 Eigenvalues --- 0.62879 0.630611000.000001000.000001000.00000 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=-4.21423949D-06. Quartic linear search produced a step of -0.06508. Iteration 1 RMS(Cart)= 0.00539500 RMS(Int)= 0.00001222 Iteration 2 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05083 -0.00001 0.00000 -0.00010 -0.00010 2.05073 R2 2.04951 0.00005 -0.00011 0.00032 0.00022 2.04973 R3 2.93898 -0.00001 0.00009 -0.00025 -0.00016 2.93882 R4 2.85341 -0.00005 0.00031 -0.00051 -0.00020 2.85321 R5 2.05067 0.00000 -0.00003 0.00006 0.00003 2.05070 R6 2.04960 0.00000 0.00001 0.00003 0.00003 2.04963 R7 2.85327 0.00004 -0.00003 0.00014 0.00011 2.85337 R8 2.03258 0.00005 -0.00010 0.00032 0.00022 2.03280 R9 2.48775 -0.00007 0.00003 -0.00017 -0.00014 2.48761 R10 2.02849 0.00001 0.00001 0.00001 0.00001 2.02851 R11 2.03105 -0.00001 0.00002 -0.00005 -0.00002 2.03103 R12 2.03280 -0.00003 0.00002 -0.00009 -0.00007 2.03273 R13 2.48768 0.00000 0.00000 -0.00001 -0.00001 2.48767 R14 2.02845 0.00002 0.00000 0.00005 0.00005 2.02850 R15 2.03112 -0.00002 -0.00001 -0.00005 -0.00006 2.03106 A1 1.88439 -0.00004 -0.00001 -0.00026 -0.00027 1.88413 A2 1.89023 0.00000 -0.00012 -0.00007 -0.00019 1.89004 A3 1.91672 0.00011 0.00013 0.00045 0.00058 1.91730 A4 1.89843 0.00006 0.00005 0.00018 0.00024 1.89867 A5 1.91000 0.00004 -0.00001 0.00041 0.00040 1.91040 A6 1.96233 -0.00017 -0.00005 -0.00071 -0.00075 1.96158 A7 1.89088 -0.00007 -0.00015 -0.00039 -0.00053 1.89034 A8 1.89774 0.00006 -0.00008 0.00088 0.00080 1.89854 A9 1.96107 0.00005 0.00021 -0.00026 -0.00005 1.96101 A10 1.88421 0.00000 0.00017 -0.00033 -0.00016 1.88404 A11 1.91757 0.00003 -0.00007 0.00019 0.00012 1.91768 A12 1.91068 -0.00006 -0.00008 -0.00008 -0.00016 1.91051 A13 2.02524 -0.00004 0.00047 -0.00085 -0.00038 2.02486 A14 2.17138 0.00006 -0.00048 0.00101 0.00053 2.17191 A15 2.08651 -0.00002 0.00001 -0.00013 -0.00013 2.08638 A16 2.12695 0.00001 0.00009 -0.00009 -0.00001 2.12694 A17 2.12698 -0.00005 -0.00001 -0.00026 -0.00028 2.12671 A18 2.02925 0.00004 -0.00008 0.00036 0.00028 2.02952 A19 2.02541 -0.00002 -0.00009 -0.00010 -0.00018 2.02523 A20 2.17141 0.00002 0.00012 -0.00005 0.00007 2.17148 A21 2.08631 0.00000 -0.00003 0.00015 0.00012 2.08643 A22 2.12695 0.00002 0.00001 0.00007 0.00008 2.12703 A23 2.12669 -0.00001 -0.00002 -0.00005 -0.00006 2.12663 A24 2.02953 0.00000 0.00001 -0.00002 -0.00002 2.02951 D1 3.13711 0.00001 0.00129 -0.00539 -0.00410 3.13301 D2 -1.10248 0.00001 0.00137 -0.00552 -0.00415 -1.10663 D3 1.01534 -0.00001 0.00135 -0.00519 -0.00384 1.01149 D4 -1.10224 0.00000 0.00124 -0.00563 -0.00439 -1.10663 D5 0.94136 -0.00001 0.00132 -0.00576 -0.00444 0.93691 D6 3.05917 -0.00002 0.00130 -0.00543 -0.00413 3.05504 D7 1.01603 -0.00002 0.00124 -0.00545 -0.00422 1.01181 D8 3.05962 -0.00002 0.00131 -0.00558 -0.00427 3.05535 D9 -1.10575 -0.00003 0.00129 -0.00525 -0.00396 -1.10970 D10 -0.88804 0.00007 0.00168 0.00544 0.00711 -0.88093 D11 2.26472 0.00000 0.00161 0.00268 0.00429 2.26901 D12 -2.95368 0.00002 0.00162 0.00524 0.00685 -2.94683 D13 0.19908 -0.00004 0.00155 0.00248 0.00403 0.20312 D14 1.21786 0.00003 0.00159 0.00519 0.00677 1.22464 D15 -1.91256 -0.00004 0.00152 0.00244 0.00396 -1.90861 D16 1.23667 -0.00005 -0.00026 -0.00599 -0.00625 1.23042 D17 -1.89383 -0.00007 -0.00069 -0.00666 -0.00735 -1.90118 D18 -0.86980 -0.00001 -0.00016 -0.00545 -0.00561 -0.87541 D19 2.28289 -0.00003 -0.00059 -0.00612 -0.00672 2.27617 D20 -2.93611 0.00001 -0.00028 -0.00511 -0.00538 -2.94150 D21 0.21657 -0.00001 -0.00071 -0.00578 -0.00649 0.21008 D22 3.12586 0.00013 -0.00003 0.00384 0.00381 3.12967 D23 -0.01497 -0.00013 -0.00083 -0.00199 -0.00282 -0.01779 D24 -0.00419 0.00006 -0.00010 0.00100 0.00090 -0.00330 D25 3.13816 -0.00020 -0.00090 -0.00483 -0.00573 3.13243 D26 3.12635 0.00002 0.00032 0.00061 0.00093 3.12728 D27 -0.01872 -0.00001 0.00036 -0.00052 -0.00016 -0.01888 D28 -0.00379 0.00000 -0.00012 -0.00008 -0.00021 -0.00400 D29 3.13433 -0.00004 -0.00009 -0.00121 -0.00130 3.13303 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.016357 0.001800 NO RMS Displacement 0.005393 0.001200 NO Predicted change in Energy=-2.244062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601611 0.971202 0.337055 2 1 0 -0.483141 0.594175 1.347734 3 1 0 -0.961923 1.992265 0.401212 4 6 0 0.793904 0.974769 -0.349265 5 1 0 0.674367 1.343508 -1.362854 6 1 0 1.442643 1.662530 0.182261 7 6 0 -1.607697 0.128821 -0.409836 8 1 0 -1.450537 -0.934803 -0.375741 9 6 0 -2.628232 0.612767 -1.085986 10 1 0 -3.313288 -0.024896 -1.611683 11 1 0 -2.824930 1.668109 -1.137981 12 6 0 1.425795 -0.396387 -0.373014 13 1 0 0.971037 -1.114505 -1.032239 14 6 0 2.463537 -0.750126 0.355626 15 1 0 2.872397 -1.741847 0.315823 16 1 0 2.951142 -0.060656 1.020490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085199 0.000000 3 H 1.084671 1.754933 0.000000 4 C 1.555156 2.157661 2.163664 0.000000 5 H 2.157874 3.041153 2.492040 1.085182 0.000000 6 H 2.163531 2.491657 2.436925 1.084618 1.754823 7 C 1.509855 2.137810 2.132428 2.546956 2.755272 8 H 2.204906 2.498798 3.067593 2.946979 3.268074 9 C 2.502142 3.244187 2.625140 3.519207 3.393788 10 H 3.484679 4.141392 3.694537 4.411582 4.223250 11 H 2.757636 3.579956 2.438235 3.768123 3.521507 12 C 2.546541 2.754310 3.465009 1.509940 2.138145 13 H 2.949298 3.270854 3.929776 2.205197 2.497828 14 C 3.515458 3.387379 4.388231 2.501961 3.246168 15 H 4.407927 4.216809 5.352841 3.484606 4.143514 16 H 3.762162 3.511437 4.462070 2.757174 3.582696 6 7 8 9 10 6 H 0.000000 7 C 3.465172 0.000000 8 H 3.927849 1.075713 0.000000 9 C 4.391182 1.316387 2.070359 0.000000 10 H 5.355793 2.092153 2.413572 1.073440 0.000000 11 H 4.467129 2.093145 3.040578 1.074775 1.824596 12 C 2.132547 3.078843 2.926292 4.238143 4.912354 13 H 3.067466 2.929695 2.515413 3.992630 4.458525 14 C 2.625489 4.234788 3.986098 5.464599 6.145566 15 H 3.694837 4.908893 4.451667 6.145421 6.702679 16 H 2.438764 4.781710 4.699827 6.001679 6.795050 11 12 13 14 15 11 H 0.000000 12 C 4.787064 0.000000 13 H 4.707811 1.075675 0.000000 14 C 6.003883 1.316418 2.070386 0.000000 15 H 6.797123 2.092228 2.413711 1.073435 0.000000 16 H 6.403954 2.093144 3.040577 1.074789 1.824598 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 0.596312 0.747738 -0.497861 2 1 0 0.197426 0.741635 -1.507073 3 1 0 1.161641 1.664187 -0.367345 4 6 0 -0.597490 0.749483 0.498806 5 1 0 -0.198917 0.746741 1.508138 6 1 0 -1.162602 1.665545 0.365110 7 6 0 1.508952 -0.438690 -0.300026 8 1 0 1.108078 -1.395153 -0.585749 9 6 0 2.726131 -0.367110 0.196183 10 1 0 3.336217 -1.240283 0.328986 11 1 0 3.166315 0.569590 0.485961 12 6 0 -1.510052 -0.437620 0.304031 13 1 0 -1.111599 -1.392672 0.597607 14 6 0 -2.724070 -0.368025 -0.200225 15 1 0 -3.333731 -1.241553 -0.332606 16 1 0 -3.161522 0.567312 -0.498473 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9085049 1.6585899 1.5548302 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4961413476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691529659 A.U. after 9 cycles Convg = 0.5093D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049734 0.000063286 -0.000003391 2 1 -0.000019389 0.000007531 0.000017001 3 1 0.000013007 -0.000028107 -0.000015750 4 6 0.000027798 -0.000018679 -0.000049268 5 1 0.000018460 0.000001240 -0.000010737 6 1 0.000000201 -0.000022958 0.000022657 7 6 0.000009344 -0.000064952 0.000081977 8 1 0.000009953 0.000016683 -0.000050177 9 6 -0.000101943 0.000003053 0.000107673 10 1 0.000046581 0.000010322 -0.000062188 11 1 0.000029782 0.000008515 -0.000038616 12 6 0.000018833 0.000035917 0.000008271 13 1 -0.000022438 -0.000015791 0.000027415 14 6 0.000045037 0.000013690 -0.000059799 15 1 -0.000006848 -0.000001129 0.000006289 16 1 -0.000018646 -0.000008620 0.000018645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107673 RMS 0.000037595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085780 RMS 0.000023124 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 8.42D-01 RLast= 2.56D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00167 0.00248 0.00570 0.01727 0.02002 Eigenvalues --- 0.03188 0.03228 0.03250 0.04193 0.04809 Eigenvalues --- 0.05092 0.05483 0.05629 0.09201 0.09303 Eigenvalues --- 0.12835 0.12942 0.15818 0.15983 0.15991 Eigenvalues --- 0.16000 0.16004 0.16417 0.20184 0.21935 Eigenvalues --- 0.22262 0.22307 0.27715 0.31066 0.31916 Eigenvalues --- 0.35078 0.35263 0.35502 0.35809 0.36324 Eigenvalues --- 0.36620 0.36640 0.36698 0.36798 0.36832 Eigenvalues --- 0.62881 0.631241000.000001000.000001000.00000 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=-5.77189690D-07. Quartic linear search produced a step of -0.13609. Iteration 1 RMS(Cart)= 0.00170980 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05073 0.00001 0.00001 0.00001 0.00002 2.05075 R2 2.04973 -0.00003 -0.00003 -0.00003 -0.00006 2.04967 R3 2.93882 0.00007 0.00002 0.00022 0.00024 2.93906 R4 2.85321 0.00000 0.00003 -0.00002 0.00001 2.85322 R5 2.05070 0.00001 0.00000 0.00004 0.00003 2.05073 R6 2.04963 0.00000 0.00000 -0.00001 -0.00002 2.04962 R7 2.85337 -0.00002 -0.00001 -0.00001 -0.00002 2.85335 R8 2.03280 -0.00002 -0.00003 0.00000 -0.00003 2.03278 R9 2.48761 0.00002 0.00002 0.00000 0.00002 2.48763 R10 2.02851 -0.00001 0.00000 -0.00001 -0.00001 2.02850 R11 2.03103 0.00000 0.00000 0.00001 0.00001 2.03104 R12 2.03273 0.00000 0.00001 -0.00002 -0.00001 2.03272 R13 2.48767 0.00000 0.00000 -0.00001 0.00000 2.48767 R14 2.02850 0.00000 -0.00001 0.00001 0.00000 2.02850 R15 2.03106 0.00000 0.00001 -0.00002 -0.00001 2.03104 A1 1.88413 -0.00001 0.00004 -0.00010 -0.00006 1.88407 A2 1.89004 0.00002 0.00003 0.00017 0.00020 1.89024 A3 1.91730 0.00000 -0.00008 0.00025 0.00017 1.91747 A4 1.89867 0.00000 -0.00003 -0.00003 -0.00006 1.89861 A5 1.91040 0.00001 -0.00005 -0.00002 -0.00007 1.91033 A6 1.96158 -0.00002 0.00010 -0.00028 -0.00018 1.96140 A7 1.89034 -0.00001 0.00007 -0.00006 0.00002 1.89036 A8 1.89854 -0.00001 -0.00011 0.00013 0.00002 1.89857 A9 1.96101 0.00005 0.00001 0.00022 0.00022 1.96123 A10 1.88404 0.00001 0.00002 0.00001 0.00003 1.88407 A11 1.91768 -0.00002 -0.00002 -0.00002 -0.00003 1.91765 A12 1.91051 -0.00003 0.00002 -0.00028 -0.00026 1.91025 A13 2.02486 0.00004 0.00005 0.00010 0.00016 2.02502 A14 2.17191 -0.00005 -0.00007 -0.00005 -0.00013 2.17179 A15 2.08638 0.00000 0.00002 -0.00005 -0.00004 2.08635 A16 2.12694 0.00001 0.00000 0.00004 0.00004 2.12699 A17 2.12671 -0.00001 0.00004 -0.00010 -0.00006 2.12664 A18 2.02952 0.00000 -0.00004 0.00006 0.00003 2.02955 A19 2.02523 0.00000 0.00003 -0.00006 -0.00004 2.02519 A20 2.17148 0.00001 -0.00001 0.00009 0.00008 2.17156 A21 2.08643 -0.00001 -0.00002 -0.00002 -0.00004 2.08640 A22 2.12703 0.00000 -0.00001 0.00002 0.00001 2.12704 A23 2.12663 0.00000 0.00001 -0.00002 -0.00001 2.12662 A24 2.02951 0.00000 0.00000 0.00000 0.00000 2.02952 D1 3.13301 0.00000 0.00056 -0.00064 -0.00008 3.13293 D2 -1.10663 0.00000 0.00057 -0.00059 -0.00003 -1.10666 D3 1.01149 0.00000 0.00052 -0.00072 -0.00019 1.01130 D4 -1.10663 0.00001 0.00060 -0.00067 -0.00008 -1.10671 D5 0.93691 0.00001 0.00060 -0.00063 -0.00002 0.93689 D6 3.05504 0.00000 0.00056 -0.00075 -0.00019 3.05485 D7 1.01181 0.00000 0.00057 -0.00089 -0.00032 1.01149 D8 3.05535 0.00000 0.00058 -0.00085 -0.00027 3.05509 D9 -1.10970 -0.00001 0.00054 -0.00097 -0.00043 -1.11014 D10 -0.88093 -0.00003 -0.00097 0.00035 -0.00061 -0.88154 D11 2.26901 0.00001 -0.00058 0.00091 0.00032 2.26934 D12 -2.94683 -0.00003 -0.00093 0.00033 -0.00060 -2.94743 D13 0.20312 0.00001 -0.00055 0.00089 0.00034 0.20345 D14 1.22464 -0.00002 -0.00092 0.00056 -0.00036 1.22428 D15 -1.90861 0.00002 -0.00054 0.00112 0.00058 -1.90803 D16 1.23042 -0.00002 0.00085 -0.00354 -0.00269 1.22773 D17 -1.90118 -0.00001 0.00100 -0.00387 -0.00287 -1.90405 D18 -0.87541 -0.00002 0.00076 -0.00360 -0.00284 -0.87825 D19 2.27617 -0.00002 0.00091 -0.00393 -0.00301 2.27316 D20 -2.94150 -0.00001 0.00073 -0.00343 -0.00269 -2.94419 D21 0.21008 -0.00001 0.00088 -0.00375 -0.00287 0.20721 D22 3.12967 -0.00009 -0.00052 -0.00120 -0.00172 3.12795 D23 -0.01779 0.00002 0.00038 -0.00044 -0.00006 -0.01785 D24 -0.00330 -0.00005 -0.00012 -0.00063 -0.00075 -0.00405 D25 3.13243 0.00006 0.00078 0.00013 0.00091 3.13334 D26 3.12728 -0.00001 -0.00013 0.00005 -0.00008 3.12720 D27 -0.01888 0.00002 0.00002 0.00067 0.00069 -0.01819 D28 -0.00400 -0.00001 0.00003 -0.00029 -0.00026 -0.00426 D29 3.13303 0.00002 0.00018 0.00033 0.00051 3.13354 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005878 0.001800 NO RMS Displacement 0.001710 0.001200 NO Predicted change in Energy=-3.366291D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602312 0.970959 0.337647 2 1 0 -0.484262 0.594073 1.348439 3 1 0 -0.962374 1.992090 0.401575 4 6 0 0.793411 0.974163 -0.348543 5 1 0 0.674081 1.342707 -1.362247 6 1 0 1.442216 1.661885 0.182935 7 6 0 -1.608365 0.128869 -0.409622 8 1 0 -1.451372 -0.934781 -0.375992 9 6 0 -2.628223 0.613292 -1.086476 10 1 0 -3.312470 -0.023930 -1.613746 11 1 0 -2.824242 1.668753 -1.138709 12 6 0 1.425426 -0.396929 -0.371932 13 1 0 0.969193 -1.115964 -1.029128 14 6 0 2.465039 -0.749584 0.354560 15 1 0 2.873846 -1.741344 0.315143 16 1 0 2.953871 -0.059333 1.017698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085210 0.000000 3 H 1.084638 1.754878 0.000000 4 C 1.555284 2.157931 2.163709 0.000000 5 H 2.158012 3.041386 2.492138 1.085200 0.000000 6 H 2.163656 2.491975 2.436985 1.084610 1.754849 7 C 1.509858 2.137944 2.132355 2.546916 2.755079 8 H 2.205001 2.499271 3.067621 2.946841 3.267599 9 C 2.502073 3.244341 2.624963 3.518857 3.393127 10 H 3.484638 4.141888 3.694429 4.410804 4.221794 11 H 2.757448 3.579993 2.437944 3.767523 3.520588 12 C 2.546829 2.754753 3.465157 1.509928 2.138124 13 H 2.948381 3.269493 3.929105 2.205159 2.498624 14 C 3.516986 3.389924 4.389322 2.501998 3.245402 15 H 4.409168 4.218857 5.353745 3.484633 4.142942 16 H 3.764360 3.515264 4.463734 2.757229 3.581521 6 7 8 9 10 6 H 0.000000 7 C 3.465157 0.000000 8 H 3.927840 1.075699 0.000000 9 C 4.390835 1.316399 2.070337 0.000000 10 H 5.355099 2.092185 2.413581 1.073434 0.000000 11 H 4.466481 2.093124 3.040542 1.074779 1.824611 12 C 2.132340 3.079249 2.926647 4.238300 4.912117 13 H 3.067457 2.928686 2.513672 3.991869 4.457236 14 C 2.625034 4.236540 3.988268 5.465833 6.146577 15 H 3.694456 4.910519 4.453731 6.146674 6.703777 16 H 2.438138 4.784000 4.702653 6.003311 6.796527 11 12 13 14 15 11 H 0.000000 12 C 4.786927 0.000000 13 H 4.707101 1.075671 0.000000 14 C 6.004556 1.316416 2.070358 0.000000 15 H 6.797841 2.092234 2.413684 1.073436 0.000000 16 H 6.404917 2.093128 3.040545 1.074781 1.824595 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 0.596807 0.747974 -0.497900 2 1 0 0.198374 0.742792 -1.507308 3 1 0 1.161982 1.664329 -0.366333 4 6 0 -0.597345 0.748697 0.498548 5 1 0 -0.199036 0.744952 1.508001 6 1 0 -1.162487 1.664842 0.365609 7 6 0 1.509512 -0.438486 -0.300534 8 1 0 1.108865 -1.394909 -0.586657 9 6 0 2.726275 -0.367016 0.196744 10 1 0 3.335968 -1.240286 0.330664 11 1 0 3.165902 0.569581 0.487717 12 6 0 -1.510110 -0.438025 0.302503 13 1 0 -1.110905 -1.393754 0.592821 14 6 0 -2.725214 -0.367380 -0.198977 15 1 0 -3.334931 -1.240702 -0.332463 16 1 0 -3.163274 0.568571 -0.494366 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9153146 1.6580012 1.5542935 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4875916007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691530119 A.U. after 8 cycles Convg = 0.7818D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014892 0.000028378 -0.000004801 2 1 -0.000001460 0.000001216 0.000001733 3 1 0.000011250 -0.000006462 -0.000014380 4 6 0.000015978 -0.000018792 -0.000003373 5 1 0.000006238 -0.000002537 0.000000099 6 1 -0.000010264 0.000003381 0.000019420 7 6 0.000012493 -0.000042575 0.000028865 8 1 0.000003394 0.000008864 -0.000023716 9 6 -0.000021105 0.000012024 0.000019786 10 1 0.000005558 0.000003194 -0.000006210 11 1 0.000004491 0.000002202 -0.000011777 12 6 -0.000004370 0.000021163 -0.000006586 13 1 -0.000012465 -0.000016439 0.000014212 14 6 0.000002008 0.000000757 -0.000007092 15 1 0.000002665 0.000005599 -0.000009466 16 1 0.000000480 0.000000027 0.000003286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042575 RMS 0.000013387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027468 RMS 0.000008289 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 1.37D+00 RLast= 7.45D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00165 0.00225 0.00339 0.01717 0.01979 Eigenvalues --- 0.03154 0.03246 0.03403 0.04223 0.04876 Eigenvalues --- 0.05114 0.05461 0.05586 0.09247 0.09511 Eigenvalues --- 0.12828 0.13070 0.15776 0.15972 0.15994 Eigenvalues --- 0.16000 0.16071 0.16364 0.19928 0.21994 Eigenvalues --- 0.22249 0.22440 0.28368 0.31118 0.31886 Eigenvalues --- 0.35068 0.35245 0.35517 0.35839 0.36300 Eigenvalues --- 0.36637 0.36660 0.36700 0.36801 0.36831 Eigenvalues --- 0.62877 0.630811000.000001000.000001000.00000 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=-2.27474559D-07. Quartic linear search produced a step of 0.57759. Iteration 1 RMS(Cart)= 0.00239733 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000459 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 2.05075 0.00000 0.00001 -0.00001 0.00001 2.05076 R2 2.04967 -0.00001 -0.00004 0.00000 -0.00004 2.04963 R3 2.93906 0.00000 0.00014 -0.00009 0.00005 2.93911 R4 2.85322 0.00000 0.00000 -0.00004 -0.00004 2.85318 R5 2.05073 0.00000 0.00002 0.00000 0.00002 2.05075 R6 2.04962 0.00001 -0.00001 0.00003 0.00002 2.04963 R7 2.85335 -0.00001 -0.00001 -0.00005 -0.00007 2.85328 R8 2.03278 -0.00001 -0.00002 -0.00001 -0.00002 2.03276 R9 2.48763 0.00001 0.00001 0.00002 0.00003 2.48766 R10 2.02850 0.00000 -0.00001 -0.00001 -0.00001 2.02848 R11 2.03104 0.00000 0.00000 0.00000 0.00001 2.03104 R12 2.03272 0.00001 0.00000 0.00002 0.00002 2.03274 R13 2.48767 0.00000 0.00000 -0.00001 -0.00001 2.48765 R14 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R15 2.03104 0.00000 -0.00001 0.00001 0.00000 2.03104 A1 1.88407 0.00000 -0.00003 0.00007 0.00004 1.88411 A2 1.89024 0.00000 0.00012 -0.00002 0.00009 1.89033 A3 1.91747 0.00000 0.00010 0.00010 0.00019 1.91767 A4 1.89861 -0.00001 -0.00004 -0.00012 -0.00016 1.89845 A5 1.91033 0.00000 -0.00004 0.00003 -0.00002 1.91031 A6 1.96140 0.00000 -0.00010 -0.00005 -0.00015 1.96126 A7 1.89036 -0.00001 0.00001 -0.00011 -0.00010 1.89026 A8 1.89857 -0.00001 0.00001 -0.00007 -0.00005 1.89851 A9 1.96123 0.00002 0.00013 0.00006 0.00019 1.96143 A10 1.88407 0.00001 0.00002 0.00003 0.00005 1.88412 A11 1.91765 -0.00001 -0.00002 -0.00006 -0.00008 1.91757 A12 1.91025 0.00000 -0.00015 0.00014 -0.00001 1.91024 A13 2.02502 0.00002 0.00009 0.00007 0.00016 2.02517 A14 2.17179 -0.00003 -0.00007 -0.00006 -0.00013 2.17166 A15 2.08635 0.00000 -0.00002 -0.00001 -0.00003 2.08632 A16 2.12699 0.00000 0.00002 -0.00001 0.00001 2.12700 A17 2.12664 0.00000 -0.00004 0.00001 -0.00002 2.12662 A18 2.02955 0.00000 0.00002 0.00000 0.00001 2.02957 A19 2.02519 0.00001 -0.00002 0.00007 0.00005 2.02525 A20 2.17156 0.00000 0.00004 -0.00002 0.00002 2.17158 A21 2.08640 -0.00001 -0.00002 -0.00005 -0.00008 2.08632 A22 2.12704 0.00000 0.00001 -0.00004 -0.00004 2.12700 A23 2.12662 0.00000 -0.00001 0.00003 0.00003 2.12665 A24 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 D1 3.13293 0.00000 -0.00005 -0.00032 -0.00036 3.13256 D2 -1.10666 0.00000 -0.00002 -0.00037 -0.00039 -1.10705 D3 1.01130 0.00000 -0.00011 -0.00020 -0.00032 1.01098 D4 -1.10671 0.00000 -0.00004 -0.00031 -0.00035 -1.10706 D5 0.93689 0.00000 -0.00001 -0.00036 -0.00037 0.93652 D6 3.05485 0.00000 -0.00011 -0.00019 -0.00030 3.05455 D7 1.01149 0.00000 -0.00019 -0.00039 -0.00058 1.01091 D8 3.05509 0.00000 -0.00015 -0.00045 -0.00060 3.05449 D9 -1.11014 0.00000 -0.00025 -0.00028 -0.00053 -1.11067 D10 -0.88154 -0.00001 -0.00035 -0.00099 -0.00135 -0.88289 D11 2.26934 0.00000 0.00019 -0.00109 -0.00090 2.26844 D12 -2.94743 -0.00001 -0.00035 -0.00116 -0.00150 -2.94893 D13 0.20345 -0.00001 0.00020 -0.00125 -0.00106 0.20240 D14 1.22428 -0.00001 -0.00021 -0.00098 -0.00119 1.22309 D15 -1.90803 0.00000 0.00034 -0.00108 -0.00074 -1.90877 D16 1.22773 -0.00001 -0.00155 -0.00262 -0.00418 1.22356 D17 -1.90405 -0.00001 -0.00166 -0.00283 -0.00449 -1.90854 D18 -0.87825 -0.00001 -0.00164 -0.00248 -0.00412 -0.88237 D19 2.27316 -0.00001 -0.00174 -0.00269 -0.00443 2.26872 D20 -2.94419 -0.00001 -0.00156 -0.00257 -0.00413 -2.94832 D21 0.20721 -0.00001 -0.00166 -0.00278 -0.00444 0.20277 D22 3.12795 -0.00001 -0.00099 0.00044 -0.00055 3.12740 D23 -0.01785 0.00001 -0.00003 0.00000 -0.00003 -0.01788 D24 -0.00405 0.00000 -0.00043 0.00034 -0.00009 -0.00414 D25 3.13334 0.00001 0.00052 -0.00010 0.00043 3.13376 D26 3.12720 0.00001 -0.00004 0.00063 0.00059 3.12779 D27 -0.01819 0.00000 0.00040 -0.00002 0.00038 -0.01781 D28 -0.00426 0.00001 -0.00015 0.00042 0.00027 -0.00399 D29 3.13354 0.00000 0.00029 -0.00024 0.00006 3.13359 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009059 0.001800 NO RMS Displacement 0.002397 0.001200 NO Predicted change in Energy=-1.851783D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603177 0.970644 0.337876 2 1 0 -0.486029 0.593788 1.348788 3 1 0 -0.962755 1.991948 0.401415 4 6 0 0.793019 0.973285 -0.347410 5 1 0 0.674326 1.341475 -1.361326 6 1 0 1.441576 1.661112 0.184253 7 6 0 -1.608963 0.129080 -0.410304 8 1 0 -1.451895 -0.934582 -0.377776 9 6 0 -2.628535 0.614135 -1.087166 10 1 0 -3.312386 -0.022568 -1.615562 11 1 0 -2.824403 1.669664 -1.138649 12 6 0 1.424945 -0.397822 -0.370045 13 1 0 0.966666 -1.118221 -1.024335 14 6 0 2.467059 -0.748948 0.353585 15 1 0 2.876014 -1.740651 0.314436 16 1 0 2.957999 -0.057413 1.013822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085213 0.000000 3 H 1.084618 1.754890 0.000000 4 C 1.555309 2.158025 2.163598 0.000000 5 H 2.157966 3.041411 2.492069 1.085209 0.000000 6 H 2.163645 2.492185 2.436682 1.084619 1.754895 7 C 1.509838 2.138069 2.132311 2.546793 2.754588 8 H 2.205077 2.499966 3.067731 2.946272 3.266286 9 C 2.501984 3.244167 2.624702 3.518986 3.393093 10 H 3.484567 4.141927 3.694216 4.410701 4.221271 11 H 2.757282 3.579504 2.437498 3.767857 3.521136 12 C 2.546985 2.754905 3.465150 1.509893 2.138041 13 H 2.946758 3.266957 3.927923 2.205171 2.499826 14 C 3.519033 3.393243 4.390720 2.501977 3.244176 15 H 4.410946 4.221709 5.354999 3.484589 4.141873 16 H 3.767728 3.521022 4.466233 2.757250 3.579578 6 7 8 9 10 6 H 0.000000 7 C 3.465027 0.000000 8 H 3.927554 1.075688 0.000000 9 C 4.390726 1.316415 2.070324 0.000000 10 H 5.354836 2.092198 2.413568 1.073427 0.000000 11 H 4.466400 2.093127 3.040527 1.074782 1.824616 12 C 2.132307 3.079585 2.926496 4.238988 4.912681 13 H 3.067721 2.926886 2.510219 3.991300 4.456489 14 C 2.624629 4.238917 3.990933 5.467983 6.148752 15 H 3.694124 4.912857 4.456423 6.148948 6.706191 16 H 2.437427 4.787490 4.706711 6.006204 6.799456 11 12 13 14 15 11 H 0.000000 12 C 4.787714 0.000000 13 H 4.707183 1.075680 0.000000 14 C 6.006332 1.316409 2.070315 0.000000 15 H 6.799740 2.092201 2.413573 1.073430 0.000000 16 H 6.407191 2.093137 3.040526 1.074781 1.824596 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 0.597467 0.748024 -0.497735 2 1 0 0.199827 0.743582 -1.507462 3 1 0 1.162322 1.664374 -0.364929 4 6 0 -0.597393 0.747816 0.497904 5 1 0 -0.199679 0.742957 1.507596 6 1 0 -1.162299 1.664197 0.365521 7 6 0 1.510205 -0.438374 -0.300306 8 1 0 1.109669 -1.394918 -0.586138 9 6 0 2.726869 -0.366694 0.197227 10 1 0 3.336516 -1.239902 0.331704 11 1 0 3.166253 0.569991 0.488291 12 6 0 -1.510258 -0.438514 0.300231 13 1 0 -1.109994 -1.395132 0.586166 14 6 0 -2.726854 -0.366554 -0.197412 15 1 0 -3.336775 -1.239595 -0.331759 16 1 0 -3.166052 0.570227 -0.488444 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9290621 1.6570476 1.5533318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4775088760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691530326 A.U. after 9 cycles Convg = 0.2218D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023199 0.000008529 -0.000014115 2 1 -0.000004398 -0.000003952 -0.000001528 3 1 -0.000004582 -0.000000516 -0.000001260 4 6 -0.000004100 -0.000013634 0.000015047 5 1 0.000006659 0.000002199 -0.000002871 6 1 -0.000002576 -0.000000567 0.000001863 7 6 -0.000013007 -0.000012190 -0.000001847 8 1 -0.000006575 0.000004829 -0.000000924 9 6 0.000012174 0.000004783 -0.000000995 10 1 -0.000008977 -0.000000683 0.000006776 11 1 -0.000004438 -0.000002614 -0.000001009 12 6 -0.000002565 0.000017945 -0.000000361 13 1 -0.000000639 -0.000000364 0.000003878 14 6 0.000014290 0.000000759 -0.000007974 15 1 -0.000001916 -0.000002140 0.000002657 16 1 -0.000002549 -0.000002383 0.000002663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023199 RMS 0.000007541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047005 RMS 0.000008399 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 4 5 6 7 8 9 Trust test= 1.12D+00 RLast= 1.10D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00164 0.00186 0.00317 0.01725 0.02002 Eigenvalues --- 0.03176 0.03299 0.03438 0.04246 0.04859 Eigenvalues --- 0.05051 0.05490 0.05632 0.09278 0.09518 Eigenvalues --- 0.12837 0.13142 0.15762 0.15979 0.15997 Eigenvalues --- 0.16002 0.16098 0.16354 0.19875 0.21986 Eigenvalues --- 0.22276 0.24134 0.28489 0.31369 0.31951 Eigenvalues --- 0.35089 0.35248 0.35523 0.35860 0.36299 Eigenvalues --- 0.36638 0.36672 0.36704 0.36807 0.36836 Eigenvalues --- 0.62915 0.630981000.000001000.000001000.00000 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=-4.53237042D-08. Quartic linear search produced a step of 0.13509. Iteration 1 RMS(Cart)= 0.00087908 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05076 0.00000 0.00000 0.00000 0.00000 2.05075 R2 2.04963 0.00000 -0.00001 0.00001 0.00000 2.04963 R3 2.93911 0.00000 0.00001 0.00001 0.00002 2.93913 R4 2.85318 0.00002 -0.00001 0.00003 0.00003 2.85321 R5 2.05075 0.00000 0.00000 0.00001 0.00001 2.05076 R6 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.85328 -0.00001 -0.00001 -0.00003 -0.00004 2.85324 R8 2.03276 -0.00001 0.00000 -0.00001 -0.00001 2.03274 R9 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R10 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R11 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03104 R12 2.03274 0.00000 0.00000 -0.00001 0.00000 2.03274 R13 2.48765 0.00001 0.00000 0.00001 0.00001 2.48766 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03104 A1 1.88411 0.00001 0.00001 -0.00003 -0.00002 1.88409 A2 1.89033 -0.00001 0.00001 -0.00002 -0.00001 1.89032 A3 1.91767 -0.00002 0.00003 -0.00010 -0.00007 1.91759 A4 1.89845 -0.00001 -0.00002 0.00000 -0.00002 1.89843 A5 1.91031 -0.00002 0.00000 -0.00008 -0.00008 1.91023 A6 1.96126 0.00005 -0.00002 0.00023 0.00021 1.96146 A7 1.89026 0.00000 -0.00001 0.00003 0.00002 1.89028 A8 1.89851 -0.00001 -0.00001 -0.00003 -0.00004 1.89847 A9 1.96143 0.00002 0.00003 0.00011 0.00014 1.96156 A10 1.88412 0.00000 0.00001 -0.00004 -0.00003 1.88409 A11 1.91757 -0.00001 -0.00001 -0.00001 -0.00002 1.91754 A12 1.91024 -0.00001 0.00000 -0.00007 -0.00007 1.91017 A13 2.02517 0.00001 0.00002 0.00003 0.00005 2.02523 A14 2.17166 0.00000 -0.00002 0.00000 -0.00002 2.17164 A15 2.08632 0.00000 0.00000 -0.00003 -0.00004 2.08628 A16 2.12700 0.00000 0.00000 0.00000 0.00000 2.12699 A17 2.12662 0.00000 0.00000 0.00002 0.00002 2.12664 A18 2.02957 0.00000 0.00000 -0.00002 -0.00002 2.02955 A19 2.02525 0.00000 0.00001 -0.00001 0.00000 2.02524 A20 2.17158 0.00001 0.00000 0.00004 0.00004 2.17162 A21 2.08632 0.00000 -0.00001 -0.00003 -0.00004 2.08628 A22 2.12700 0.00000 -0.00001 0.00000 -0.00001 2.12700 A23 2.12665 0.00000 0.00000 0.00001 0.00001 2.12666 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 3.13256 0.00000 -0.00005 -0.00038 -0.00042 3.13214 D2 -1.10705 0.00000 -0.00005 -0.00042 -0.00047 -1.10752 D3 1.01098 0.00000 -0.00004 -0.00045 -0.00050 1.01049 D4 -1.10706 0.00000 -0.00005 -0.00042 -0.00047 -1.10753 D5 0.93652 0.00000 -0.00005 -0.00047 -0.00052 0.93600 D6 3.05455 0.00000 -0.00004 -0.00050 -0.00054 3.05401 D7 1.01091 0.00000 -0.00008 -0.00038 -0.00046 1.01046 D8 3.05449 0.00000 -0.00008 -0.00042 -0.00051 3.05398 D9 -1.11067 0.00000 -0.00007 -0.00046 -0.00053 -1.11120 D10 -0.88289 0.00000 -0.00018 -0.00031 -0.00049 -0.88338 D11 2.26844 -0.00001 -0.00012 -0.00057 -0.00069 2.26775 D12 -2.94893 0.00001 -0.00020 -0.00017 -0.00037 -2.94930 D13 0.20240 0.00000 -0.00014 -0.00043 -0.00057 0.20183 D14 1.22309 0.00000 -0.00016 -0.00026 -0.00042 1.22267 D15 -1.90877 -0.00001 -0.00010 -0.00052 -0.00062 -1.90939 D16 1.22356 0.00000 -0.00056 -0.00063 -0.00119 1.22237 D17 -1.90854 0.00000 -0.00061 -0.00063 -0.00124 -1.90978 D18 -0.88237 -0.00001 -0.00056 -0.00074 -0.00129 -0.88366 D19 2.26872 -0.00001 -0.00060 -0.00074 -0.00134 2.26738 D20 -2.94832 0.00000 -0.00056 -0.00064 -0.00120 -2.94952 D21 0.20277 0.00000 -0.00060 -0.00065 -0.00125 0.20153 D22 3.12740 0.00001 -0.00007 0.00031 0.00024 3.12764 D23 -0.01788 0.00000 0.00000 0.00013 0.00012 -0.01776 D24 -0.00414 0.00001 -0.00001 0.00005 0.00003 -0.00411 D25 3.13376 0.00000 0.00006 -0.00014 -0.00008 3.13368 D26 3.12779 0.00000 0.00008 -0.00013 -0.00005 3.12774 D27 -0.01781 0.00000 0.00005 0.00016 0.00021 -0.01759 D28 -0.00399 0.00000 0.00004 -0.00014 -0.00010 -0.00409 D29 3.13359 0.00000 0.00001 0.00016 0.00016 3.13376 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002760 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-2.563462D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603385 0.970323 0.337618 2 1 0 -0.486604 0.593241 1.348487 3 1 0 -0.962762 1.991691 0.401282 4 6 0 0.793031 0.972857 -0.347242 5 1 0 0.674669 1.340864 -1.361271 6 1 0 1.441370 1.660832 0.184495 7 6 0 -1.609331 0.129187 -0.410860 8 1 0 -1.452410 -0.934506 -0.378863 9 6 0 -2.629036 0.614658 -1.087223 10 1 0 -3.313129 -0.021739 -1.615681 11 1 0 -2.824855 1.670220 -1.138138 12 6 0 1.425177 -0.398131 -0.369444 13 1 0 0.966505 -1.119055 -1.022874 14 6 0 2.467967 -0.748608 0.353539 15 1 0 2.877004 -1.740293 0.314745 16 1 0 2.959251 -0.056614 1.013032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085213 0.000000 3 H 1.084618 1.754875 0.000000 4 C 1.555318 2.158025 2.163589 0.000000 5 H 2.157996 3.041429 2.492258 1.085216 0.000000 6 H 2.163625 2.492331 2.436456 1.084619 1.754880 7 C 1.509853 2.138028 2.132263 2.546992 2.754651 8 H 2.205122 2.500106 3.067736 2.946360 3.266022 9 C 2.501986 3.243942 2.624564 3.519435 3.393663 10 H 3.484577 4.141707 3.694085 4.411202 4.221841 11 H 2.757289 3.579191 2.437324 3.768412 3.522064 12 C 2.547090 2.754816 3.465187 1.509870 2.138010 13 H 2.946353 3.266013 3.927726 2.205146 2.500177 14 C 3.519684 3.394108 4.391061 2.501988 3.243822 15 H 4.411470 4.222306 5.355277 3.484588 4.141599 16 H 3.768708 3.522607 4.466763 2.757293 3.579046 6 7 8 9 10 6 H 0.000000 7 C 3.465136 0.000000 8 H 3.927736 1.075681 0.000000 9 C 4.390895 1.316414 2.070297 0.000000 10 H 5.355085 2.092199 2.413531 1.073430 0.000000 11 H 4.466557 2.093135 3.040510 1.074779 1.824606 12 C 2.132237 3.080263 2.927165 4.239999 4.913890 13 H 3.067736 2.927047 2.509972 3.992220 4.457666 14 C 2.624476 4.240187 3.992533 5.469344 6.150384 15 H 3.694003 4.914129 4.458050 6.150430 6.708033 16 H 2.437223 4.788939 4.708590 6.007548 6.801036 11 12 13 14 15 11 H 0.000000 12 C 4.788710 0.000000 13 H 4.708265 1.075678 0.000000 14 C 6.007478 1.316415 2.070296 0.000000 15 H 6.801005 2.092204 2.413538 1.073432 0.000000 16 H 6.408227 2.093145 3.040514 1.074778 1.824595 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 -0.597629 0.747638 0.497652 2 1 0 -0.200282 0.742919 1.507493 3 1 0 -1.162268 1.664128 0.364889 4 6 0 0.597536 0.747469 -0.497635 5 1 0 0.200144 0.742450 -1.507461 6 1 0 1.162233 1.663969 -0.365188 7 6 0 -1.510701 -0.438470 0.299897 8 1 0 -1.110416 -1.395241 0.585290 9 6 0 -2.727494 -0.366245 -0.197239 10 1 0 -3.337471 -1.239216 -0.331779 11 1 0 -3.166714 0.570669 -0.487806 12 6 0 1.510651 -0.438588 -0.299650 13 1 0 1.110281 -1.395475 -0.584524 14 6 0 2.727621 -0.366143 0.197022 15 1 0 3.337673 -1.239047 0.331674 16 1 0 3.166916 0.570876 0.487131 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9369354 1.6563277 1.5527164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4674993039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691530353 A.U. after 13 cycles Convg = 0.5667D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020798 0.000002683 -0.000009192 2 1 -0.000001408 -0.000001527 0.000003049 3 1 -0.000000374 0.000000240 -0.000000380 4 6 -0.000007362 -0.000002146 0.000007294 5 1 0.000002256 0.000001973 -0.000001549 6 1 -0.000004080 0.000003320 0.000001270 7 6 -0.000000585 -0.000005367 -0.000003872 8 1 -0.000000409 -0.000000933 -0.000000902 9 6 0.000004748 0.000001863 0.000000839 10 1 -0.000004090 -0.000000077 0.000003687 11 1 -0.000001475 -0.000000525 -0.000001999 12 6 -0.000006162 0.000002738 0.000004374 13 1 -0.000000316 -0.000001521 -0.000002549 14 6 -0.000006032 -0.000003346 0.000005917 15 1 0.000002165 0.000001417 -0.000003671 16 1 0.000002329 0.000001207 -0.000002316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020798 RMS 0.000004539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019303 RMS 0.000003559 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 4 5 6 7 8 9 10 Trust test= 1.05D+00 RLast= 3.69D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00168 0.00183 0.00297 0.01735 0.01980 Eigenvalues --- 0.03178 0.03272 0.03554 0.04256 0.04904 Eigenvalues --- 0.04980 0.05478 0.05606 0.09241 0.09578 Eigenvalues --- 0.12845 0.13077 0.15700 0.15983 0.15996 Eigenvalues --- 0.16001 0.16066 0.16351 0.19816 0.22031 Eigenvalues --- 0.22595 0.23187 0.29965 0.30952 0.31957 Eigenvalues --- 0.35080 0.35252 0.35553 0.35904 0.36296 Eigenvalues --- 0.36637 0.36690 0.36754 0.36823 0.36852 Eigenvalues --- 0.62951 0.631041000.000001000.000001000.00000 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 0.05026. Iteration 1 RMS(Cart)= 0.00019150 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 2.05075 0.00000 0.00000 0.00001 0.00001 2.05077 R2 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R3 2.93913 -0.00002 0.00000 -0.00006 -0.00006 2.93907 R4 2.85321 0.00001 0.00000 0.00001 0.00001 2.85322 R5 2.05076 0.00000 0.00000 0.00001 0.00001 2.05077 R6 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.85324 0.00000 0.00000 -0.00002 -0.00002 2.85322 R8 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R9 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R12 2.03274 0.00000 0.00000 0.00001 0.00001 2.03274 R13 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 A1 1.88409 0.00000 0.00000 -0.00001 -0.00001 1.88408 A2 1.89032 0.00000 0.00000 0.00001 0.00001 1.89033 A3 1.91759 0.00000 0.00000 -0.00003 -0.00004 1.91756 A4 1.89843 0.00000 0.00000 0.00000 0.00000 1.89843 A5 1.91023 0.00000 0.00000 -0.00001 -0.00002 1.91021 A6 1.96146 0.00001 0.00001 0.00004 0.00005 1.96152 A7 1.89028 0.00001 0.00000 0.00003 0.00003 1.89031 A8 1.89847 0.00000 0.00000 -0.00003 -0.00003 1.89844 A9 1.96156 -0.00001 0.00001 -0.00003 -0.00002 1.96154 A10 1.88409 0.00000 0.00000 -0.00001 -0.00001 1.88407 A11 1.91754 0.00000 0.00000 0.00000 0.00000 1.91754 A12 1.91017 0.00001 0.00000 0.00003 0.00003 1.91020 A13 2.02523 0.00000 0.00000 0.00001 0.00001 2.02523 A14 2.17164 0.00000 0.00000 0.00000 0.00000 2.17164 A15 2.08628 0.00000 0.00000 0.00000 0.00000 2.08628 A16 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A17 2.12664 0.00000 0.00000 0.00001 0.00001 2.12665 A18 2.02955 0.00000 0.00000 -0.00001 -0.00001 2.02953 A19 2.02524 0.00000 0.00000 0.00000 0.00000 2.02524 A20 2.17162 0.00000 0.00000 0.00001 0.00001 2.17163 A21 2.08628 0.00000 0.00000 -0.00001 -0.00001 2.08627 A22 2.12700 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 3.13214 0.00000 -0.00002 0.00020 0.00018 3.13232 D2 -1.10752 0.00000 -0.00002 0.00019 0.00017 -1.10735 D3 1.01049 0.00000 -0.00002 0.00020 0.00017 1.01066 D4 -1.10753 0.00000 -0.00002 0.00020 0.00018 -1.10735 D5 0.93600 0.00000 -0.00003 0.00019 0.00016 0.93616 D6 3.05401 0.00000 -0.00003 0.00019 0.00017 3.05417 D7 1.01046 0.00000 -0.00002 0.00022 0.00019 1.01065 D8 3.05398 0.00000 -0.00003 0.00020 0.00018 3.05416 D9 -1.11120 0.00000 -0.00003 0.00021 0.00018 -1.11101 D10 -0.88338 0.00000 -0.00002 -0.00026 -0.00028 -0.88367 D11 2.26775 0.00000 -0.00003 -0.00039 -0.00043 2.26732 D12 -2.94930 0.00000 -0.00002 -0.00022 -0.00024 -2.94954 D13 0.20183 0.00000 -0.00003 -0.00036 -0.00039 0.20144 D14 1.22267 0.00000 -0.00002 -0.00025 -0.00027 1.22240 D15 -1.90939 0.00000 -0.00003 -0.00038 -0.00041 -1.90980 D16 1.22237 0.00000 -0.00006 -0.00006 -0.00012 1.22225 D17 -1.90978 0.00000 -0.00006 -0.00014 -0.00020 -1.90998 D18 -0.88366 0.00000 -0.00006 -0.00008 -0.00015 -0.88381 D19 2.26738 0.00000 -0.00007 -0.00017 -0.00023 2.26715 D20 -2.94952 0.00000 -0.00006 -0.00009 -0.00015 -2.94966 D21 0.20153 0.00000 -0.00006 -0.00017 -0.00023 0.20129 D22 3.12764 0.00001 0.00001 0.00017 0.00018 3.12782 D23 -0.01776 0.00000 0.00001 0.00013 0.00014 -0.01762 D24 -0.00411 0.00000 0.00000 0.00003 0.00003 -0.00408 D25 3.13368 0.00000 0.00000 -0.00001 -0.00001 3.13367 D26 3.12774 0.00000 0.00000 0.00013 0.00013 3.12787 D27 -0.01759 0.00000 0.00001 -0.00001 0.00000 -0.01760 D28 -0.00409 0.00000 -0.00001 0.00005 0.00004 -0.00405 D29 3.13376 0.00000 0.00001 -0.00010 -0.00009 3.13366 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-4.417485D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5553 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5099 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0757 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9501 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3076 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.87 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7718 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.448 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.3836 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3051 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7746 -DE/DX = 0.0 ! ! A9 A(1,4,12) 112.3892 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9503 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.8672 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.4448 -DE/DX = 0.0 ! ! A13 A(1,7,8) 116.0369 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.4258 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.535 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8678 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8474 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2845 -DE/DX = 0.0 ! ! A19 A(4,12,13) 116.0379 -DE/DX = 0.0 ! ! A20 A(4,12,14) 124.4247 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5353 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.868 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8484 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2833 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4584 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -63.4563 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 57.8966 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -63.4566 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 53.6287 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 174.9816 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 57.8949 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 174.9802 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -63.6669 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -50.614 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 129.9323 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -168.9823 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 11.564 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 70.0537 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -109.4 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 70.0364 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -109.4223 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -50.63 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 129.9114 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -168.9948 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 11.5466 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) 179.2004 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) -1.0175 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.2354 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 179.5467 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) 179.2063 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) -1.0081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.2346 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603385 0.970323 0.337618 2 1 0 -0.486604 0.593241 1.348487 3 1 0 -0.962762 1.991691 0.401282 4 6 0 0.793031 0.972857 -0.347242 5 1 0 0.674669 1.340864 -1.361271 6 1 0 1.441370 1.660832 0.184495 7 6 0 -1.609331 0.129187 -0.410860 8 1 0 -1.452410 -0.934506 -0.378863 9 6 0 -2.629036 0.614658 -1.087223 10 1 0 -3.313129 -0.021739 -1.615681 11 1 0 -2.824855 1.670220 -1.138138 12 6 0 1.425177 -0.398131 -0.369444 13 1 0 0.966505 -1.119055 -1.022874 14 6 0 2.467967 -0.748608 0.353539 15 1 0 2.877004 -1.740293 0.314745 16 1 0 2.959251 -0.056614 1.013032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085213 0.000000 3 H 1.084618 1.754875 0.000000 4 C 1.555318 2.158025 2.163589 0.000000 5 H 2.157996 3.041429 2.492258 1.085216 0.000000 6 H 2.163625 2.492331 2.436456 1.084619 1.754880 7 C 1.509853 2.138028 2.132263 2.546992 2.754651 8 H 2.205122 2.500106 3.067736 2.946360 3.266022 9 C 2.501986 3.243942 2.624564 3.519435 3.393663 10 H 3.484577 4.141707 3.694085 4.411202 4.221841 11 H 2.757289 3.579191 2.437324 3.768412 3.522064 12 C 2.547090 2.754816 3.465187 1.509870 2.138010 13 H 2.946353 3.266013 3.927726 2.205146 2.500177 14 C 3.519684 3.394108 4.391061 2.501988 3.243822 15 H 4.411470 4.222306 5.355277 3.484588 4.141599 16 H 3.768708 3.522607 4.466763 2.757293 3.579046 6 7 8 9 10 6 H 0.000000 7 C 3.465136 0.000000 8 H 3.927736 1.075681 0.000000 9 C 4.390895 1.316414 2.070297 0.000000 10 H 5.355085 2.092199 2.413531 1.073430 0.000000 11 H 4.466557 2.093135 3.040510 1.074779 1.824606 12 C 2.132237 3.080263 2.927165 4.239999 4.913890 13 H 3.067736 2.927047 2.509972 3.992220 4.457666 14 C 2.624476 4.240187 3.992533 5.469344 6.150384 15 H 3.694003 4.914129 4.458050 6.150430 6.708033 16 H 2.437223 4.788939 4.708590 6.007548 6.801036 11 12 13 14 15 11 H 0.000000 12 C 4.788710 0.000000 13 H 4.708265 1.075678 0.000000 14 C 6.007478 1.316415 2.070296 0.000000 15 H 6.801005 2.092204 2.413538 1.073432 0.000000 16 H 6.408227 2.093145 3.040514 1.074778 1.824595 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 -0.597629 0.747638 0.497652 2 1 0 -0.200282 0.742919 1.507493 3 1 0 -1.162268 1.664128 0.364889 4 6 0 0.597536 0.747469 -0.497635 5 1 0 0.200144 0.742450 -1.507461 6 1 0 1.162233 1.663969 -0.365188 7 6 0 -1.510701 -0.438470 0.299897 8 1 0 -1.110416 -1.395241 0.585290 9 6 0 -2.727494 -0.366245 -0.197239 10 1 0 -3.337471 -1.239216 -0.331779 11 1 0 -3.166714 0.570669 -0.487806 12 6 0 1.510651 -0.438588 -0.299650 13 1 0 1.110281 -1.395475 -0.584524 14 6 0 2.727621 -0.366143 0.197022 15 1 0 3.337673 -1.239047 0.331674 16 1 0 3.166916 0.570876 0.487131 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9369354 1.6563277 1.5527164 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97617 -0.86652 Alpha occ. eigenvalues -- -0.77537 -0.73717 -0.65879 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55839 -0.53461 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45905 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33533 0.34623 0.36224 0.37545 Alpha virt. eigenvalues -- 0.38048 0.39773 0.45085 0.49786 0.52813 Alpha virt. eigenvalues -- 0.58397 0.61657 0.85084 0.89119 0.94308 Alpha virt. eigenvalues -- 0.94646 0.98750 1.01038 1.02238 1.03408 Alpha virt. eigenvalues -- 1.09214 1.09384 1.11380 1.11962 1.13218 Alpha virt. eigenvalues -- 1.19800 1.20943 1.28292 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34870 1.37780 1.39430 1.41411 1.43200 Alpha virt. eigenvalues -- 1.43668 1.45672 1.63144 1.64854 1.67809 Alpha virt. eigenvalues -- 1.72744 1.76911 1.99121 2.09025 2.35754 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452912 0.382228 0.391613 0.249707 -0.048030 -0.039383 2 H 0.382228 0.503018 -0.022052 -0.048022 0.003401 -0.000590 3 H 0.391613 -0.022052 0.496400 -0.039388 -0.000590 -0.002239 4 C 0.249707 -0.048022 -0.039388 5.452916 0.382226 0.391613 5 H -0.048030 0.003401 -0.000590 0.382226 0.503029 -0.022052 6 H -0.039383 -0.000590 -0.002239 0.391613 -0.022052 0.496404 7 C 0.269569 -0.046021 -0.050735 -0.089732 -0.000136 0.003776 8 H -0.038321 -0.000703 0.002159 -0.000599 0.000242 -0.000032 9 C -0.081036 0.001478 0.001128 0.000612 0.001361 -0.000035 10 H 0.002588 -0.000060 0.000060 -0.000067 -0.000012 0.000001 11 H -0.001877 0.000056 0.002309 0.000052 0.000085 -0.000002 12 C -0.089704 -0.000136 0.003775 0.269569 -0.046027 -0.050741 13 H -0.000600 0.000242 -0.000032 -0.038318 -0.000702 0.002159 14 C 0.000613 0.001359 -0.000035 -0.081033 0.001477 0.001129 15 H -0.000067 -0.000012 0.000001 0.002588 -0.000060 0.000060 16 H 0.000052 0.000085 -0.000002 -0.001878 0.000056 0.002310 7 8 9 10 11 12 1 C 0.269569 -0.038321 -0.081036 0.002588 -0.001877 -0.089704 2 H -0.046021 -0.000703 0.001478 -0.000060 0.000056 -0.000136 3 H -0.050735 0.002159 0.001128 0.000060 0.002309 0.003775 4 C -0.089732 -0.000599 0.000612 -0.000067 0.000052 0.269569 5 H -0.000136 0.000242 0.001361 -0.000012 0.000085 -0.046027 6 H 0.003776 -0.000032 -0.000035 0.000001 -0.000002 -0.050741 7 C 5.292934 0.398317 0.541304 -0.051307 -0.054868 0.000239 8 H 0.398317 0.454058 -0.041780 -0.001997 0.002280 0.001726 9 C 0.541304 -0.041780 5.196570 0.396485 0.399741 0.000114 10 H -0.051307 -0.001997 0.396485 0.466157 -0.021691 0.000002 11 H -0.054868 0.002280 0.399741 -0.021691 0.469887 0.000000 12 C 0.000239 0.001726 0.000114 0.000002 0.000000 5.292910 13 H 0.001727 0.000276 0.000110 -0.000002 0.000000 0.398316 14 C 0.000114 0.000110 0.000000 0.000000 0.000000 0.541312 15 H 0.000002 -0.000002 0.000000 0.000000 0.000000 -0.051308 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054866 13 14 15 16 1 C -0.000600 0.000613 -0.000067 0.000052 2 H 0.000242 0.001359 -0.000012 0.000085 3 H -0.000032 -0.000035 0.000001 -0.000002 4 C -0.038318 -0.081033 0.002588 -0.001878 5 H -0.000702 0.001477 -0.000060 0.000056 6 H 0.002159 0.001129 0.000060 0.002310 7 C 0.001727 0.000114 0.000002 0.000000 8 H 0.000276 0.000110 -0.000002 0.000000 9 C 0.000110 0.000000 0.000000 0.000000 10 H -0.000002 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398316 0.541312 -0.051308 -0.054866 13 H 0.454055 -0.041780 -0.001997 0.002280 14 C -0.041780 5.196564 0.396484 0.399740 15 H -0.001997 0.396484 0.466162 -0.021692 16 H 0.002280 0.399740 -0.021692 0.469888 Mulliken atomic charges: 1 1 C -0.450265 2 H 0.225729 3 H 0.217628 4 C -0.450245 5 H 0.225733 6 H 0.217622 7 C -0.215183 8 H 0.224266 9 C -0.416054 10 H 0.209844 11 H 0.204028 12 C -0.215183 13 H 0.224266 14 C -0.416054 15 H 0.209842 16 H 0.204027 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006909 2 H 0.000000 3 H 0.000000 4 C -0.006891 5 H 0.000000 6 H 0.000000 7 C 0.009082 8 H 0.000000 9 C -0.002181 10 H 0.000000 11 H 0.000000 12 C 0.009084 13 H 0.000000 14 C -0.002185 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.8522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1280 Z= 0.0000 Tot= 0.1280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8395 YY= -36.5656 ZZ= -41.5245 XY= 0.0005 XZ= 2.1795 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1370 YY= 2.4109 ZZ= -2.5479 XY= 0.0005 XZ= 2.1795 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0050 YYY= -1.6799 ZZZ= 0.0005 XYY= 0.0000 XXY= -0.4885 XXZ= -0.0031 XZZ= -0.0022 YZZ= 1.2941 YYZ= 0.0007 XYZ= 0.7474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4074 YYYY= -147.2852 ZZZZ= -92.3719 XXXY= 0.0060 XXXZ= 35.2199 YYYX= 0.0014 YYYZ= -0.0025 ZZZX= 2.2396 ZZZY= -0.0006 XXYY= -156.3709 XXZZ= -180.4194 YYZZ= -42.7002 XXYZ= -0.0039 YYXZ= 1.9389 ZZXY= 0.0004 N-N= 2.164674993039D+02 E-N=-9.711220240477D+02 KE= 2.312814969325D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Feb-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.6033848559,0.9703231 367,0.3376177082|H,-0.4866042674,0.5932407885,1.3484874196|H,-0.962762 0699,1.9916907167,0.4012820564|C,0.7930307664,0.9728567453,-0.34724166 75|H,0.6746692402,1.3408640565,-1.3612710624|H,1.4413704722,1.66083175 43,0.1844948661|C,-1.6093314241,0.1291868397,-0.4108596491|H,-1.452409 9418,-0.9345055061,-0.3788634277|C,-2.6290361235,0.6146575626,-1.08722 28842|H,-3.31312855,-0.0217394665,-1.6156807896|H,-2.8248553635,1.6702 202906,-1.1381376453|C,1.4251771595,-0.3981306968,-0.369443634|H,0.966 5054367,-1.1190550403,-1.022873712|C,2.4679666419,-0.7486078827,0.3535 385352|H,2.8770040975,-1.740293156,0.3147449637|H,2.9592510217,-0.0566 136527,1.0130318325||Version=IA32W-G03RevE.01|State=1-A|HF=-231.691530 4|RMSD=5.667e-009|RMSF=4.539e-006|Thermal=0.|Dipole=0.0079324,0.046967 9,0.0163689|PG=C01 [X(C6H10)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 18 11:48:29 2011.